Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182097/Gau-38785.inp" -scrdir="/scratch/8182097/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 38795. 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 24-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-hp-avtz-r50.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 2.14752 -0.69573 -1.84987 6 2.08062 -1.251 -0.90947 1 1.71177 -2.25781 -1.13502 1 3.08538 -1.34377 -0.48113 6 1.14511 -0.54986 0.08403 6 -0.23724 -0.3283 -0.56928 1 -0.60711 -1.31333 -0.87738 1 -0.10508 0.26934 -1.47827 6 -1.32518 0.31376 0.29804 1 -1.42703 -0.20342 1.25591 6 -1.23315 1.8192 0.4852 1 -1.21703 2.33098 -0.48306 1 -0.30889 2.06821 1.01222 1 -2.0871 2.18694 1.06399 6 1.06972 -1.33694 1.40007 1 0.53768 -2.28041 1.23757 1 0.54613 -0.77482 2.17918 1 2.07613 -1.56419 1.76613 8 1.73132 0.7044 0.52742 8 1.89604 1.59519 -0.61771 1 2.86542 1.68892 -0.6237 8 -2.62887 0.09743 -0.38197 8 -3.02563 -1.16103 -0.31751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.0962 estimate D2E/DX2 ! ! R4 R(2,5) 1.5342 estimate D2E/DX2 ! ! R5 R(5,6) 1.5449 estimate D2E/DX2 ! ! R6 R(5,15) 1.5353 estimate D2E/DX2 ! ! R7 R(5,19) 1.4538 estimate D2E/DX2 ! ! R8 R(6,7) 1.0964 estimate D2E/DX2 ! ! R9 R(6,8) 1.0959 estimate D2E/DX2 ! ! R10 R(6,9) 1.5323 estimate D2E/DX2 ! ! R11 R(9,10) 1.0933 estimate D2E/DX2 ! ! R12 R(9,11) 1.5198 estimate D2E/DX2 ! ! R13 R(9,22) 1.4862 estimate D2E/DX2 ! ! R14 R(11,12) 1.0953 estimate D2E/DX2 ! ! R15 R(11,13) 1.0927 estimate D2E/DX2 ! ! R16 R(11,14) 1.0952 estimate D2E/DX2 ! ! R17 R(15,16) 1.0953 estimate D2E/DX2 ! ! R18 R(15,17) 1.0941 estimate D2E/DX2 ! ! R19 R(15,18) 1.0948 estimate D2E/DX2 ! ! R20 R(19,20) 1.4601 estimate D2E/DX2 ! ! R21 R(20,21) 0.9739 estimate D2E/DX2 ! ! R22 R(22,23) 1.3211 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0576 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.8296 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2186 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1327 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.3627 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1541 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.7122 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.5325 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.2377 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.0833 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.4718 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.5763 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.9688 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.7281 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.13 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.3112 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.2167 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.0627 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.3352 estimate D2E/DX2 ! ! A20 A(6,9,11) 116.2156 estimate D2E/DX2 ! ! A21 A(6,9,22) 107.6278 estimate D2E/DX2 ! ! A22 A(10,9,11) 111.4875 estimate D2E/DX2 ! ! A23 A(10,9,22) 104.4947 estimate D2E/DX2 ! ! A24 A(11,9,22) 104.6931 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.7844 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.6543 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.5162 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.9045 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7692 estimate D2E/DX2 ! ! A30 A(13,11,14) 109.1545 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7721 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7464 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3589 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4059 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5033 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.9668 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.43 estimate D2E/DX2 ! ! A38 A(19,20,21) 100.1265 estimate D2E/DX2 ! ! A39 A(9,22,23) 112.3197 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.9802 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.6453 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -68.1475 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.9392 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.4353 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 171.9332 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.731 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.8945 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 52.6033 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.3861 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -58.2051 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 177.6554 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -66.5107 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 177.8981 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 53.7586 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 179.7832 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 64.1919 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -59.9475 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -69.2522 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 170.4414 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 50.2926 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 54.1934 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -66.113 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 173.7382 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 173.7619 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 53.4556 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -66.6932 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 62.1821 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -59.9122 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 179.3821 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -51.0729 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 78.0262 estimate D2E/DX2 ! ! D33 D(5,6,9,22) -165.0302 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 69.0654 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -161.8355 estimate D2E/DX2 ! ! D36 D(7,6,9,22) -44.8919 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -175.0429 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -45.9439 estimate D2E/DX2 ! ! D39 D(8,6,9,22) 70.9997 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 55.7729 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -63.222 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 176.4029 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -175.2016 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 65.8035 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -54.5716 estimate D2E/DX2 ! ! D46 D(22,9,11,12) -62.7872 estimate D2E/DX2 ! ! D47 D(22,9,11,13) 178.218 estimate D2E/DX2 ! ! D48 D(22,9,11,14) 57.8428 estimate D2E/DX2 ! ! D49 D(6,9,22,23) 71.942 estimate D2E/DX2 ! ! D50 D(10,9,22,23) -46.5114 estimate D2E/DX2 ! ! D51 D(11,9,22,23) -163.8288 estimate D2E/DX2 ! ! D52 D(5,19,20,21) -117.1773 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 2.147515 -0.695727 -1.849871 2 6 0 2.080619 -1.250997 -0.909467 3 1 0 1.711774 -2.257812 -1.135018 4 1 0 3.085383 -1.343770 -0.481129 5 6 0 1.145113 -0.549858 0.084034 6 6 0 -0.237235 -0.328299 -0.569278 7 1 0 -0.607109 -1.313329 -0.877378 8 1 0 -0.105084 0.269335 -1.478269 9 6 0 -1.325176 0.313755 0.298035 10 1 0 -1.427029 -0.203420 1.255913 11 6 0 -1.233148 1.819199 0.485203 12 1 0 -1.217027 2.330981 -0.483057 13 1 0 -0.308890 2.068212 1.012221 14 1 0 -2.087098 2.186944 1.063987 15 6 0 1.069724 -1.336941 1.400072 16 1 0 0.537684 -2.280413 1.237568 17 1 0 0.546131 -0.774818 2.179184 18 1 0 2.076127 -1.564190 1.766131 19 8 0 1.731315 0.704402 0.527417 20 8 0 1.896038 1.595189 -0.617710 21 1 0 2.865421 1.688916 -0.623697 22 8 0 -2.628867 0.097429 -0.381974 23 8 0 -3.025634 -1.161029 -0.317505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094148 0.000000 3 H 1.772285 1.095717 0.000000 4 H 1.781295 1.096189 1.774780 0.000000 5 C 2.183134 1.534214 2.173545 2.171256 0.000000 6 C 2.731658 2.517846 2.800307 3.475448 1.544924 7 H 2.985821 2.688642 2.517071 3.713817 2.139505 8 H 2.478636 2.722543 3.131336 3.711533 2.162143 9 C 4.206202 3.937759 4.229617 4.775722 2.625634 10 H 4.760843 4.253220 4.448501 4.967854 2.847672 11 C 4.817292 4.727818 5.283910 5.439474 3.380753 12 H 4.727503 4.887419 5.482695 5.658138 3.768359 13 H 4.675987 4.518826 5.235284 5.039127 3.135275 14 H 5.893412 5.751854 6.246832 6.450417 4.347135 15 C 3.483521 2.522551 2.772528 2.757144 1.535298 16 H 3.825580 2.837271 2.647293 3.212785 2.166664 17 H 4.336354 3.481546 3.813388 3.721394 2.190671 18 H 3.719515 2.693870 3.005084 2.473330 2.173731 19 O 2.790176 2.451578 3.396879 2.654369 1.453750 20 O 2.613380 2.867048 3.891937 3.173433 2.378563 21 H 2.775863 3.056251 4.143551 3.043993 2.910748 22 O 5.059411 4.927044 4.995538 5.894026 3.857340 23 O 5.415360 5.141238 4.930953 6.115938 4.234371 6 7 8 9 10 6 C 0.000000 7 H 1.096365 0.000000 8 H 1.095854 1.765765 0.000000 9 C 1.532345 2.131811 2.155424 0.000000 10 H 2.182321 2.540688 3.073563 1.093332 0.000000 11 C 2.591432 3.472936 2.744053 1.519823 2.173148 12 H 2.835348 3.715977 2.545044 2.165872 3.080796 13 H 2.872201 3.885143 3.078967 2.149655 2.543606 14 H 3.523634 4.267456 3.750822 2.162416 2.487241 15 C 2.569794 2.828269 3.499306 3.110439 2.745802 16 H 2.770549 2.592065 3.780230 3.329066 2.859079 17 H 2.892591 3.310971 3.858925 2.868014 2.252173 18 H 3.511866 3.775027 4.318058 4.153414 3.792640 19 O 2.478790 3.393069 2.753983 3.089880 3.366004 20 O 2.872804 3.846121 2.550086 3.585649 4.217610 21 H 3.701161 4.597423 3.401383 4.505748 5.053612 22 O 2.436438 2.514591 2.756972 1.486210 2.053679 23 O 2.920958 2.487150 3.452959 2.333546 2.438893 11 12 13 14 15 11 C 0.000000 12 H 1.095312 0.000000 13 H 1.092707 1.769072 0.000000 14 H 1.095198 1.780763 1.782919 0.000000 15 C 4.012658 4.714770 3.694059 4.743021 0.000000 16 H 4.528655 5.225372 4.435990 5.184293 1.095269 17 H 3.572720 4.454463 3.189935 4.116988 1.094142 18 H 4.902999 5.574591 4.410332 5.647695 1.094755 19 O 3.167427 3.515613 2.501489 4.131116 2.316530 20 O 3.325418 3.201671 2.782469 4.363903 3.653988 21 H 4.247929 4.135022 3.591148 5.255830 4.059061 22 O 2.380025 2.644289 3.348143 2.598151 4.348871 23 O 3.569188 3.936064 4.424575 3.741429 4.444432 16 17 18 19 20 16 H 0.000000 17 H 1.775818 0.000000 18 H 1.777403 1.770483 0.000000 19 O 3.292141 2.514177 2.607646 0.000000 20 O 4.506381 3.906635 3.961919 1.460120 0.000000 21 H 4.963692 4.393772 4.113023 1.892228 0.973922 22 O 4.278328 4.171445 5.432523 4.495175 4.772172 23 O 4.045801 4.374942 5.525581 5.179024 5.648869 21 22 23 21 H 0.000000 22 O 5.725248 0.000000 23 O 6.551372 1.321097 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 2.147515 -0.695727 -1.849871 2 6 0 2.080619 -1.250997 -0.909467 3 1 0 1.711774 -2.257812 -1.135018 4 1 0 3.085383 -1.343770 -0.481129 5 6 0 1.145113 -0.549858 0.084034 6 6 0 -0.237235 -0.328299 -0.569278 7 1 0 -0.607109 -1.313329 -0.877378 8 1 0 -0.105084 0.269335 -1.478269 9 6 0 -1.325176 0.313755 0.298035 10 1 0 -1.427029 -0.203420 1.255913 11 6 0 -1.233148 1.819199 0.485203 12 1 0 -1.217027 2.330981 -0.483057 13 1 0 -0.308890 2.068212 1.012221 14 1 0 -2.087098 2.186944 1.063987 15 6 0 1.069724 -1.336941 1.400072 16 1 0 0.537684 -2.280413 1.237568 17 1 0 0.546131 -0.774818 2.179184 18 1 0 2.076127 -1.564190 1.766131 19 8 0 1.731315 0.704402 0.527417 20 8 0 1.896038 1.595189 -0.617710 21 1 0 2.865421 1.688916 -0.623697 22 8 0 -2.628867 0.097429 -0.381974 23 8 0 -3.025634 -1.161029 -0.317505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8845683 0.8412728 0.7079527 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 598.4349530135 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 = 598.4188493971 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 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) = -537.183654784 A.U. after 20 cycles NFock= 20 Conv=0.39D-08 -V/T= 2.0065 = 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 ********************************************************************** 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 -- -19.36509 -19.32058 -19.31921 -19.31874 -10.36811 Alpha occ. eigenvalues -- -10.35682 -10.29683 -10.29241 -10.28825 -10.28274 Alpha occ. eigenvalues -- -1.28562 -1.22608 -1.03084 -0.98316 -0.89817 Alpha occ. eigenvalues -- -0.85154 -0.80526 -0.79798 -0.70728 -0.66780 Alpha occ. eigenvalues -- -0.62500 -0.60902 -0.59323 -0.57560 -0.56406 Alpha occ. eigenvalues -- -0.55301 -0.54082 -0.51677 -0.50515 -0.48626 Alpha occ. eigenvalues -- -0.48087 -0.47504 -0.46999 -0.45996 -0.44626 Alpha occ. eigenvalues -- -0.43674 -0.42300 -0.40140 -0.36796 -0.36418 Alpha occ. eigenvalues -- -0.35610 Alpha virt. eigenvalues -- 0.02510 0.03332 0.03647 0.04206 0.05160 Alpha virt. eigenvalues -- 0.05330 0.05603 0.05918 0.06505 0.07351 Alpha virt. eigenvalues -- 0.07564 0.07994 0.08437 0.08767 0.10201 Alpha virt. eigenvalues -- 0.10924 0.11180 0.11494 0.11894 0.12547 Alpha virt. eigenvalues -- 0.12831 0.13200 0.13488 0.13676 0.14052 Alpha virt. eigenvalues -- 0.14756 0.15031 0.15185 0.15418 0.15541 Alpha virt. eigenvalues -- 0.15842 0.16757 0.16923 0.17131 0.18084 Alpha virt. eigenvalues -- 0.18640 0.19003 0.19792 0.20053 0.21081 Alpha virt. eigenvalues -- 0.21657 0.21885 0.22341 0.23111 0.23260 Alpha virt. eigenvalues -- 0.23421 0.23775 0.24282 0.24948 0.25412 Alpha virt. eigenvalues -- 0.25666 0.26012 0.26353 0.27139 0.27516 Alpha virt. eigenvalues -- 0.27574 0.28272 0.28684 0.29120 0.29914 Alpha virt. eigenvalues -- 0.30097 0.30456 0.30596 0.31470 0.31957 Alpha virt. eigenvalues -- 0.32348 0.32507 0.33067 0.33657 0.34607 Alpha virt. eigenvalues -- 0.34675 0.35312 0.36081 0.36227 0.36390 Alpha virt. eigenvalues -- 0.37245 0.37522 0.37779 0.38017 0.38350 Alpha virt. eigenvalues -- 0.39036 0.39531 0.40017 0.40516 0.40879 Alpha virt. eigenvalues -- 0.41216 0.41348 0.41576 0.41904 0.42210 Alpha virt. eigenvalues -- 0.43060 0.43705 0.44448 0.44639 0.45033 Alpha virt. eigenvalues -- 0.45278 0.45452 0.45810 0.46331 0.46854 Alpha virt. eigenvalues -- 0.47249 0.47918 0.48383 0.48457 0.49952 Alpha virt. eigenvalues -- 0.50010 0.50578 0.50595 0.51122 0.51354 Alpha virt. eigenvalues -- 0.52340 0.52625 0.53303 0.53795 0.54111 Alpha virt. eigenvalues -- 0.54284 0.54965 0.55617 0.55871 0.56488 Alpha virt. eigenvalues -- 0.56906 0.57290 0.57771 0.58686 0.59399 Alpha virt. eigenvalues -- 0.60118 0.60395 0.60740 0.61646 0.61914 Alpha virt. eigenvalues -- 0.62640 0.62951 0.63554 0.64055 0.64681 Alpha virt. eigenvalues -- 0.65144 0.65893 0.66467 0.66805 0.67487 Alpha virt. eigenvalues -- 0.68000 0.69614 0.69959 0.70320 0.71142 Alpha virt. eigenvalues -- 0.72690 0.73027 0.73857 0.74033 0.74570 Alpha virt. eigenvalues -- 0.75519 0.75633 0.76683 0.77095 0.77139 Alpha virt. eigenvalues -- 0.78169 0.79235 0.79578 0.79917 0.80032 Alpha virt. eigenvalues -- 0.80456 0.80576 0.81046 0.81869 0.82744 Alpha virt. eigenvalues -- 0.83886 0.84465 0.84907 0.85297 0.86072 Alpha virt. eigenvalues -- 0.86349 0.86811 0.87357 0.88560 0.88849 Alpha virt. eigenvalues -- 0.89370 0.89918 0.90558 0.90796 0.91114 Alpha virt. eigenvalues -- 0.91433 0.92039 0.92751 0.93426 0.93596 Alpha virt. eigenvalues -- 0.93850 0.94744 0.94965 0.95658 0.96205 Alpha virt. eigenvalues -- 0.97387 0.97778 0.98580 0.98681 1.00028 Alpha virt. eigenvalues -- 1.00492 1.00663 1.00994 1.01537 1.01914 Alpha virt. eigenvalues -- 1.02826 1.03038 1.03332 1.03880 1.04722 Alpha virt. eigenvalues -- 1.05851 1.05914 1.06867 1.07450 1.07915 Alpha virt. eigenvalues -- 1.08578 1.08670 1.09808 1.10678 1.11068 Alpha virt. eigenvalues -- 1.11913 1.12403 1.12679 1.13863 1.14455 Alpha virt. eigenvalues -- 1.14667 1.15345 1.16060 1.16980 1.17216 Alpha virt. eigenvalues -- 1.17793 1.18872 1.19420 1.19952 1.20950 Alpha virt. eigenvalues -- 1.21315 1.22331 1.22528 1.23539 1.24168 Alpha virt. eigenvalues -- 1.24908 1.25860 1.26874 1.27115 1.28144 Alpha virt. eigenvalues -- 1.28833 1.29706 1.30390 1.31068 1.31951 Alpha virt. eigenvalues -- 1.32190 1.32844 1.33063 1.34735 1.35226 Alpha virt. eigenvalues -- 1.35847 1.37123 1.37755 1.38739 1.38911 Alpha virt. eigenvalues -- 1.39270 1.40240 1.40778 1.41301 1.41646 Alpha virt. eigenvalues -- 1.42167 1.43481 1.44534 1.45489 1.45789 Alpha virt. eigenvalues -- 1.46214 1.46848 1.47775 1.48430 1.49118 Alpha virt. eigenvalues -- 1.50406 1.50597 1.52128 1.52595 1.53281 Alpha virt. eigenvalues -- 1.53729 1.54849 1.55399 1.55807 1.56989 Alpha virt. eigenvalues -- 1.57547 1.58066 1.58656 1.59532 1.59698 Alpha virt. eigenvalues -- 1.60499 1.60952 1.61340 1.61630 1.62330 Alpha virt. eigenvalues -- 1.62694 1.62882 1.63899 1.64276 1.64788 Alpha virt. eigenvalues -- 1.65196 1.66318 1.66817 1.68075 1.68444 Alpha virt. eigenvalues -- 1.69135 1.69703 1.70161 1.70673 1.71622 Alpha virt. eigenvalues -- 1.72212 1.72662 1.73096 1.73828 1.74752 Alpha virt. eigenvalues -- 1.75240 1.76445 1.77259 1.77807 1.78361 Alpha virt. eigenvalues -- 1.78999 1.79487 1.80215 1.81732 1.82664 Alpha virt. eigenvalues -- 1.83742 1.84406 1.84606 1.85129 1.85907 Alpha virt. eigenvalues -- 1.87440 1.88182 1.88769 1.89938 1.90825 Alpha virt. eigenvalues -- 1.91302 1.92285 1.92910 1.93488 1.94385 Alpha virt. eigenvalues -- 1.95617 1.96061 1.96937 1.97869 1.98411 Alpha virt. eigenvalues -- 1.99164 2.00307 2.01372 2.01577 2.02591 Alpha virt. eigenvalues -- 2.02731 2.03908 2.04139 2.05204 2.06172 Alpha virt. eigenvalues -- 2.07883 2.08172 2.09817 2.10474 2.10636 Alpha virt. eigenvalues -- 2.11957 2.12402 2.13829 2.14220 2.15000 Alpha virt. eigenvalues -- 2.15837 2.17041 2.17262 2.18369 2.18896 Alpha virt. eigenvalues -- 2.20047 2.20869 2.21185 2.21932 2.22685 Alpha virt. eigenvalues -- 2.24116 2.24972 2.26785 2.27401 2.28336 Alpha virt. eigenvalues -- 2.28620 2.28727 2.30533 2.31694 2.33019 Alpha virt. eigenvalues -- 2.34123 2.34371 2.34772 2.36464 2.37321 Alpha virt. eigenvalues -- 2.37919 2.39098 2.40493 2.41587 2.42484 Alpha virt. eigenvalues -- 2.44462 2.45338 2.47444 2.48281 2.49334 Alpha virt. eigenvalues -- 2.49984 2.50710 2.53323 2.54684 2.56735 Alpha virt. eigenvalues -- 2.57701 2.57973 2.59485 2.60153 2.61246 Alpha virt. eigenvalues -- 2.63274 2.64899 2.65644 2.68547 2.69874 Alpha virt. eigenvalues -- 2.72410 2.74368 2.76414 2.77607 2.78291 Alpha virt. eigenvalues -- 2.79898 2.83212 2.84297 2.85644 2.86624 Alpha virt. eigenvalues -- 2.86751 2.90282 2.90849 2.93924 2.96719 Alpha virt. eigenvalues -- 2.99020 2.99530 3.01304 3.02439 3.03839 Alpha virt. eigenvalues -- 3.05413 3.06821 3.08153 3.09302 3.15105 Alpha virt. eigenvalues -- 3.16541 3.18448 3.19646 3.21019 3.23716 Alpha virt. eigenvalues -- 3.25599 3.27707 3.28496 3.29491 3.30978 Alpha virt. eigenvalues -- 3.32402 3.32634 3.34477 3.36891 3.37192 Alpha virt. eigenvalues -- 3.39572 3.40112 3.41263 3.42620 3.43177 Alpha virt. eigenvalues -- 3.45332 3.45928 3.46799 3.48714 3.49223 Alpha virt. eigenvalues -- 3.50172 3.51353 3.52051 3.53995 3.55782 Alpha virt. eigenvalues -- 3.56015 3.56429 3.58168 3.58859 3.59981 Alpha virt. eigenvalues -- 3.60326 3.61831 3.62703 3.63001 3.64388 Alpha virt. eigenvalues -- 3.65739 3.66621 3.68380 3.69514 3.69986 Alpha virt. eigenvalues -- 3.72354 3.72849 3.74007 3.74591 3.75295 Alpha virt. eigenvalues -- 3.76439 3.76770 3.77320 3.79179 3.79982 Alpha virt. eigenvalues -- 3.81847 3.82533 3.83243 3.83900 3.85196 Alpha virt. eigenvalues -- 3.86363 3.87975 3.88025 3.90348 3.90790 Alpha virt. eigenvalues -- 3.91914 3.92533 3.94192 3.95071 3.96247 Alpha virt. eigenvalues -- 3.97313 3.98577 3.99587 4.01233 4.02401 Alpha virt. eigenvalues -- 4.02911 4.04542 4.05243 4.05555 4.07033 Alpha virt. eigenvalues -- 4.07837 4.09746 4.10320 4.11320 4.12316 Alpha virt. eigenvalues -- 4.13558 4.14226 4.15277 4.16620 4.18086 Alpha virt. eigenvalues -- 4.19480 4.20704 4.22034 4.22551 4.23653 Alpha virt. eigenvalues -- 4.25213 4.26164 4.27756 4.30684 4.30924 Alpha virt. eigenvalues -- 4.32489 4.34616 4.36514 4.37591 4.38925 Alpha virt. eigenvalues -- 4.40586 4.41318 4.42188 4.43441 4.43822 Alpha virt. eigenvalues -- 4.46212 4.46938 4.47551 4.50747 4.50778 Alpha virt. eigenvalues -- 4.52293 4.55312 4.55693 4.56340 4.57805 Alpha virt. eigenvalues -- 4.59202 4.60678 4.60923 4.61225 4.64084 Alpha virt. eigenvalues -- 4.65691 4.66082 4.67893 4.69108 4.69178 Alpha virt. eigenvalues -- 4.70366 4.71753 4.72158 4.74265 4.74830 Alpha virt. eigenvalues -- 4.75197 4.76981 4.78276 4.78952 4.80885 Alpha virt. eigenvalues -- 4.82223 4.85038 4.85678 4.88034 4.88521 Alpha virt. eigenvalues -- 4.89780 4.93537 4.94579 4.95211 4.97306 Alpha virt. eigenvalues -- 4.99050 5.01197 5.01496 5.03108 5.04141 Alpha virt. eigenvalues -- 5.05485 5.08619 5.09083 5.10978 5.12072 Alpha virt. eigenvalues -- 5.13653 5.14900 5.15555 5.15727 5.16520 Alpha virt. eigenvalues -- 5.18037 5.20779 5.22434 5.22722 5.23584 Alpha virt. eigenvalues -- 5.23908 5.25910 5.28069 5.29506 5.30984 Alpha virt. eigenvalues -- 5.31331 5.33624 5.34854 5.36330 5.37141 Alpha virt. eigenvalues -- 5.39187 5.41148 5.42548 5.43674 5.45002 Alpha virt. eigenvalues -- 5.46370 5.48983 5.52231 5.54672 5.56478 Alpha virt. eigenvalues -- 5.58475 5.60111 5.62348 5.63254 5.63933 Alpha virt. eigenvalues -- 5.65374 5.68322 5.75862 5.80961 5.82135 Alpha virt. eigenvalues -- 5.83567 5.84026 5.87942 5.90254 5.90551 Alpha virt. eigenvalues -- 5.92222 5.93282 5.96286 5.97668 5.98155 Alpha virt. eigenvalues -- 6.00414 6.02940 6.05120 6.08189 6.09510 Alpha virt. eigenvalues -- 6.15167 6.21599 6.23751 6.25079 6.26307 Alpha virt. eigenvalues -- 6.30156 6.34852 6.39456 6.40246 6.44889 Alpha virt. eigenvalues -- 6.46896 6.49918 6.52105 6.54425 6.56987 Alpha virt. eigenvalues -- 6.59899 6.60901 6.62412 6.64410 6.64853 Alpha virt. eigenvalues -- 6.67053 6.69017 6.69991 6.74705 6.75013 Alpha virt. eigenvalues -- 6.77726 6.79240 6.80088 6.83309 6.85193 Alpha virt. eigenvalues -- 6.90160 6.90670 6.92209 6.96907 6.99016 Alpha virt. eigenvalues -- 7.01186 7.01623 7.03574 7.11551 7.11995 Alpha virt. eigenvalues -- 7.15743 7.17323 7.20778 7.21809 7.27199 Alpha virt. eigenvalues -- 7.30797 7.35462 7.39275 7.45260 7.53187 Alpha virt. eigenvalues -- 7.61236 7.74377 7.80018 7.88512 7.94403 Alpha virt. eigenvalues -- 8.16359 8.32173 8.37469 13.38211 14.94406 Alpha virt. eigenvalues -- 15.38230 15.90207 17.35257 17.46617 17.78112 Alpha virt. eigenvalues -- 18.03192 18.52304 19.47481 Beta occ. eigenvalues -- -19.35616 -19.32058 -19.31921 -19.30190 -10.36811 Beta occ. eigenvalues -- -10.35716 -10.29660 -10.29241 -10.28824 -10.28272 Beta occ. eigenvalues -- -1.25678 -1.22607 -1.03072 -0.95691 -0.89366 Beta occ. eigenvalues -- -0.83858 -0.80509 -0.79718 -0.70247 -0.66636 Beta occ. eigenvalues -- -0.61859 -0.59826 -0.59014 -0.55776 -0.55550 Beta occ. eigenvalues -- -0.55042 -0.52106 -0.50828 -0.48788 -0.48585 Beta occ. eigenvalues -- -0.47776 -0.47123 -0.46722 -0.45978 -0.44110 Beta occ. eigenvalues -- -0.43276 -0.41287 -0.40089 -0.36245 -0.34444 Beta virt. eigenvalues -- -0.03001 0.02514 0.03346 0.03655 0.04228 Beta virt. eigenvalues -- 0.05168 0.05400 0.05615 0.05948 0.06565 Beta virt. eigenvalues -- 0.07358 0.07594 0.08000 0.08499 0.08888 Beta virt. eigenvalues -- 0.10210 0.10950 0.11176 0.11532 0.11935 Beta virt. eigenvalues -- 0.12570 0.12859 0.13218 0.13525 0.13724 Beta virt. eigenvalues -- 0.14144 0.14851 0.15185 0.15258 0.15528 Beta virt. eigenvalues -- 0.15587 0.15867 0.16773 0.17001 0.17162 Beta virt. eigenvalues -- 0.18113 0.18664 0.19117 0.19837 0.20207 Beta virt. eigenvalues -- 0.21279 0.21685 0.22053 0.22627 0.23251 Beta virt. eigenvalues -- 0.23385 0.23581 0.23835 0.24544 0.24955 Beta virt. eigenvalues -- 0.25469 0.25775 0.26056 0.26383 0.27448 Beta virt. eigenvalues -- 0.27540 0.27657 0.28394 0.28745 0.29184 Beta virt. eigenvalues -- 0.29984 0.30260 0.30624 0.30630 0.31567 Beta virt. eigenvalues -- 0.31979 0.32362 0.32516 0.33076 0.33711 Beta virt. eigenvalues -- 0.34627 0.34710 0.35334 0.36123 0.36281 Beta virt. eigenvalues -- 0.36407 0.37248 0.37532 0.37799 0.38032 Beta virt. eigenvalues -- 0.38401 0.39040 0.39556 0.40029 0.40515 Beta virt. eigenvalues -- 0.40924 0.41245 0.41409 0.41618 0.41912 Beta virt. eigenvalues -- 0.42255 0.43093 0.43725 0.44463 0.44684 Beta virt. eigenvalues -- 0.45065 0.45304 0.45469 0.45820 0.46398 Beta virt. eigenvalues -- 0.46869 0.47286 0.47922 0.48389 0.48480 Beta virt. eigenvalues -- 0.49963 0.50030 0.50597 0.50623 0.51150 Beta virt. eigenvalues -- 0.51377 0.52348 0.52659 0.53308 0.53810 Beta virt. eigenvalues -- 0.54152 0.54340 0.54971 0.55637 0.55880 Beta virt. eigenvalues -- 0.56511 0.56906 0.57362 0.57806 0.58708 Beta virt. eigenvalues -- 0.59414 0.60143 0.60426 0.60763 0.61679 Beta virt. eigenvalues -- 0.61931 0.62679 0.62989 0.63623 0.64105 Beta virt. eigenvalues -- 0.64782 0.65195 0.66035 0.66497 0.66856 Beta virt. eigenvalues -- 0.67553 0.68051 0.69669 0.70000 0.70353 Beta virt. eigenvalues -- 0.71144 0.72726 0.73044 0.73908 0.74129 Beta virt. eigenvalues -- 0.74585 0.75543 0.75684 0.76764 0.77162 Beta virt. eigenvalues -- 0.77272 0.78202 0.79271 0.79851 0.79974 Beta virt. eigenvalues -- 0.80077 0.80540 0.80612 0.81138 0.82038 Beta virt. eigenvalues -- 0.82899 0.83930 0.84494 0.85047 0.85450 Beta virt. eigenvalues -- 0.86215 0.86422 0.86871 0.87448 0.88666 Beta virt. eigenvalues -- 0.88892 0.89417 0.89946 0.90645 0.90881 Beta virt. eigenvalues -- 0.91253 0.91480 0.92098 0.92848 0.93485 Beta virt. eigenvalues -- 0.93652 0.93934 0.94824 0.95016 0.95701 Beta virt. eigenvalues -- 0.96235 0.97447 0.97902 0.98661 0.98760 Beta virt. eigenvalues -- 1.00127 1.00531 1.00687 1.01036 1.01570 Beta virt. eigenvalues -- 1.02008 1.02905 1.03100 1.03371 1.03895 Beta virt. eigenvalues -- 1.04899 1.05876 1.05961 1.07103 1.07511 Beta virt. eigenvalues -- 1.07939 1.08593 1.08718 1.09938 1.10690 Beta virt. eigenvalues -- 1.11083 1.11959 1.12457 1.12740 1.13928 Beta virt. eigenvalues -- 1.14517 1.14759 1.15396 1.16082 1.16990 Beta virt. eigenvalues -- 1.17258 1.17831 1.18944 1.19481 1.19993 Beta virt. eigenvalues -- 1.20980 1.21353 1.22381 1.22589 1.23594 Beta virt. eigenvalues -- 1.24233 1.24945 1.25915 1.26926 1.27152 Beta virt. eigenvalues -- 1.28192 1.28877 1.29744 1.30424 1.31115 Beta virt. eigenvalues -- 1.31991 1.32222 1.33027 1.33179 1.34928 Beta virt. eigenvalues -- 1.35272 1.35967 1.37150 1.37771 1.38765 Beta virt. eigenvalues -- 1.38980 1.39433 1.40262 1.40866 1.41422 Beta virt. eigenvalues -- 1.41755 1.42244 1.43523 1.44685 1.45526 Beta virt. eigenvalues -- 1.45828 1.46374 1.46892 1.47820 1.48601 Beta virt. eigenvalues -- 1.49174 1.50549 1.50635 1.52193 1.52626 Beta virt. eigenvalues -- 1.53310 1.53830 1.54879 1.55466 1.55892 Beta virt. eigenvalues -- 1.57031 1.57620 1.58081 1.58719 1.59573 Beta virt. eigenvalues -- 1.59768 1.60562 1.60975 1.61374 1.61660 Beta virt. eigenvalues -- 1.62368 1.62727 1.62924 1.63958 1.64288 Beta virt. eigenvalues -- 1.64826 1.65253 1.66345 1.66903 1.68100 Beta virt. eigenvalues -- 1.68521 1.69277 1.69746 1.70212 1.70703 Beta virt. eigenvalues -- 1.71739 1.72265 1.72724 1.73158 1.73866 Beta virt. eigenvalues -- 1.74836 1.75298 1.76521 1.77359 1.77857 Beta virt. eigenvalues -- 1.78466 1.79029 1.79566 1.80231 1.81824 Beta virt. eigenvalues -- 1.82718 1.83785 1.84474 1.84696 1.85172 Beta virt. eigenvalues -- 1.85997 1.87507 1.88242 1.88807 1.89986 Beta virt. eigenvalues -- 1.90886 1.91338 1.92325 1.93006 1.93548 Beta virt. eigenvalues -- 1.94484 1.95700 1.96278 1.97082 1.97949 Beta virt. eigenvalues -- 1.98558 1.99313 2.00340 2.01492 2.01968 Beta virt. eigenvalues -- 2.02688 2.02909 2.03931 2.04342 2.05502 Beta virt. eigenvalues -- 2.06340 2.08086 2.08317 2.09929 2.10677 Beta virt. eigenvalues -- 2.11318 2.12089 2.12841 2.14008 2.14721 Beta virt. eigenvalues -- 2.15221 2.16048 2.17501 2.17603 2.18586 Beta virt. eigenvalues -- 2.19250 2.20260 2.21049 2.21531 2.22253 Beta virt. eigenvalues -- 2.22893 2.24626 2.25232 2.26884 2.27608 Beta virt. eigenvalues -- 2.28720 2.28883 2.29341 2.30786 2.31861 Beta virt. eigenvalues -- 2.33345 2.34337 2.34483 2.34964 2.36776 Beta virt. eigenvalues -- 2.37472 2.38061 2.39318 2.40686 2.41686 Beta virt. eigenvalues -- 2.42544 2.44744 2.45506 2.47642 2.48444 Beta virt. eigenvalues -- 2.49781 2.50114 2.50828 2.53660 2.54864 Beta virt. eigenvalues -- 2.56904 2.57831 2.58087 2.59602 2.60378 Beta virt. eigenvalues -- 2.61465 2.63421 2.65061 2.66099 2.69015 Beta virt. eigenvalues -- 2.70368 2.72495 2.74484 2.76520 2.77888 Beta virt. eigenvalues -- 2.78393 2.80156 2.83318 2.84587 2.85863 Beta virt. eigenvalues -- 2.86836 2.86984 2.90426 2.91140 2.94234 Beta virt. eigenvalues -- 2.96829 2.99165 2.99734 3.01501 3.02590 Beta virt. eigenvalues -- 3.04055 3.05668 3.06946 3.08710 3.09404 Beta virt. eigenvalues -- 3.15166 3.16597 3.18591 3.19758 3.21230 Beta virt. eigenvalues -- 3.23836 3.25925 3.27754 3.29608 3.29882 Beta virt. eigenvalues -- 3.31016 3.32656 3.32947 3.34577 3.37132 Beta virt. eigenvalues -- 3.37252 3.39702 3.40224 3.41519 3.42685 Beta virt. eigenvalues -- 3.43242 3.45388 3.45956 3.46867 3.48785 Beta virt. eigenvalues -- 3.49262 3.50248 3.51381 3.52114 3.54099 Beta virt. eigenvalues -- 3.55844 3.56052 3.56462 3.58205 3.58903 Beta virt. eigenvalues -- 3.60053 3.60370 3.61871 3.62749 3.63053 Beta virt. eigenvalues -- 3.64411 3.65815 3.66662 3.68423 3.69559 Beta virt. eigenvalues -- 3.70035 3.72381 3.72866 3.74024 3.74631 Beta virt. eigenvalues -- 3.75352 3.76449 3.76794 3.77331 3.79192 Beta virt. eigenvalues -- 3.80035 3.81880 3.82560 3.83262 3.83940 Beta virt. eigenvalues -- 3.85250 3.86459 3.87986 3.88068 3.90410 Beta virt. eigenvalues -- 3.90862 3.91930 3.92557 3.94239 3.95155 Beta virt. eigenvalues -- 3.96303 3.97345 3.98608 3.99647 4.01293 Beta virt. eigenvalues -- 4.02461 4.02995 4.04576 4.05268 4.05681 Beta virt. eigenvalues -- 4.07155 4.07999 4.09785 4.10388 4.11356 Beta virt. eigenvalues -- 4.12343 4.13645 4.14315 4.15346 4.16691 Beta virt. eigenvalues -- 4.18242 4.19514 4.20735 4.22217 4.22635 Beta virt. eigenvalues -- 4.23771 4.25525 4.26506 4.27895 4.30833 Beta virt. eigenvalues -- 4.31030 4.32812 4.34825 4.36699 4.38175 Beta virt. eigenvalues -- 4.39107 4.40864 4.41494 4.42507 4.43780 Beta virt. eigenvalues -- 4.44196 4.46230 4.47108 4.47721 4.50853 Beta virt. eigenvalues -- 4.50898 4.53584 4.55355 4.55782 4.56425 Beta virt. eigenvalues -- 4.58074 4.59321 4.60783 4.61062 4.61272 Beta virt. eigenvalues -- 4.64324 4.65941 4.66250 4.68053 4.69129 Beta virt. eigenvalues -- 4.69214 4.70475 4.72055 4.72225 4.74401 Beta virt. eigenvalues -- 4.75241 4.75755 4.77139 4.78446 4.79191 Beta virt. eigenvalues -- 4.81168 4.82407 4.85110 4.85823 4.88082 Beta virt. eigenvalues -- 4.88729 4.90252 4.93560 4.94667 4.95262 Beta virt. eigenvalues -- 4.97348 4.99106 5.01229 5.01596 5.03152 Beta virt. eigenvalues -- 5.04305 5.05524 5.08644 5.09136 5.11018 Beta virt. eigenvalues -- 5.12149 5.13694 5.14999 5.15571 5.15763 Beta virt. eigenvalues -- 5.16558 5.18061 5.20826 5.22475 5.22769 Beta virt. eigenvalues -- 5.23672 5.23936 5.25954 5.28129 5.29574 Beta virt. eigenvalues -- 5.31002 5.31402 5.33649 5.34916 5.36356 Beta virt. eigenvalues -- 5.37169 5.39205 5.41181 5.42559 5.43702 Beta virt. eigenvalues -- 5.45060 5.46404 5.49028 5.52260 5.54687 Beta virt. eigenvalues -- 5.56558 5.58509 5.60171 5.62519 5.63316 Beta virt. eigenvalues -- 5.63984 5.65523 5.68474 5.76339 5.81241 Beta virt. eigenvalues -- 5.82244 5.83679 5.84117 5.88109 5.90395 Beta virt. eigenvalues -- 5.91064 5.92781 5.93459 5.96318 5.98620 Beta virt. eigenvalues -- 5.99202 6.00663 6.03126 6.05502 6.08512 Beta virt. eigenvalues -- 6.10002 6.15401 6.22804 6.25757 6.26686 Beta virt. eigenvalues -- 6.29794 6.32207 6.35416 6.39830 6.40370 Beta virt. eigenvalues -- 6.45196 6.47036 6.51755 6.54061 6.55313 Beta virt. eigenvalues -- 6.57592 6.60003 6.61951 6.63342 6.64651 Beta virt. eigenvalues -- 6.65933 6.68299 6.70082 6.70820 6.74819 Beta virt. eigenvalues -- 6.75110 6.79699 6.82408 6.83186 6.85078 Beta virt. eigenvalues -- 6.85915 6.90325 6.92106 6.92485 6.99066 Beta virt. eigenvalues -- 7.01053 7.01381 7.03589 7.03979 7.11671 Beta virt. eigenvalues -- 7.15638 7.15962 7.19118 7.21225 7.22543 Beta virt. eigenvalues -- 7.29373 7.31486 7.36954 7.39402 7.48292 Beta virt. eigenvalues -- 7.53294 7.61249 7.74397 7.81000 7.88561 Beta virt. eigenvalues -- 7.95615 8.16371 8.33136 8.37485 13.41120 Beta virt. eigenvalues -- 14.95796 15.38244 15.90218 17.35251 17.46619 Beta virt. eigenvalues -- 17.78122 18.03196 18.52301 19.47497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.397049 0.458474 0.007739 -0.020599 -0.068784 -0.022860 2 C 0.458474 7.111047 0.478583 0.450932 -0.539036 0.048404 3 H 0.007739 0.478583 0.400216 0.000951 -0.008969 -0.027446 4 H -0.020599 0.450932 0.000951 0.412238 -0.039906 0.001698 5 C -0.068784 -0.539036 -0.008969 -0.039906 6.351637 -0.162453 6 C -0.022860 0.048404 -0.027446 0.001698 -0.162453 6.437025 7 H -0.001988 -0.023414 -0.021352 0.000903 -0.075704 0.319962 8 H -0.042189 -0.149255 -0.009823 -0.000899 -0.271075 0.257115 9 C 0.000516 0.007875 0.009593 -0.001224 0.182448 -0.207120 10 H -0.000083 0.000076 0.000387 -0.000370 0.015480 -0.039658 11 C -0.001545 0.002033 0.000786 0.001446 0.013595 0.018641 12 H -0.000187 0.001748 0.000072 0.000367 0.016550 -0.023675 13 H -0.000157 -0.002217 -0.000203 0.000418 -0.019072 -0.001093 14 H -0.000031 0.002066 0.000364 0.000039 -0.003252 -0.005608 15 C 0.006242 -0.198194 -0.023396 -0.029628 -0.792928 -0.099828 16 H -0.005110 -0.044348 -0.006415 0.000865 -0.071635 0.004161 17 H 0.001918 0.031145 0.002425 -0.001463 -0.106730 -0.069084 18 H -0.000422 -0.060013 -0.007684 -0.017306 -0.119736 -0.010491 19 O 0.003843 0.045973 -0.007479 -0.017114 -0.485205 0.098222 20 O 0.021333 -0.037790 -0.005822 -0.000868 -0.087707 -0.070404 21 H 0.000591 -0.019951 0.000031 0.000660 0.024734 0.018655 22 O 0.000079 0.000409 -0.000191 0.000021 -0.011154 0.063009 23 O 0.000610 0.000880 0.000271 0.000014 0.016601 0.072729 7 8 9 10 11 12 1 H -0.001988 -0.042189 0.000516 -0.000083 -0.001545 -0.000187 2 C -0.023414 -0.149255 0.007875 0.000076 0.002033 0.001748 3 H -0.021352 -0.009823 0.009593 0.000387 0.000786 0.000072 4 H 0.000903 -0.000899 -0.001224 -0.000370 0.001446 0.000367 5 C -0.075704 -0.271075 0.182448 0.015480 0.013595 0.016550 6 C 0.319962 0.257115 -0.207120 -0.039658 0.018641 -0.023675 7 H 0.736378 -0.072476 -0.181139 -0.039046 0.008481 -0.000095 8 H -0.072476 1.052705 -0.184684 0.015589 -0.050395 -0.032708 9 C -0.181139 -0.184684 6.291192 0.241237 -0.172538 -0.022646 10 H -0.039046 0.015589 0.241237 0.639190 -0.085360 -0.010121 11 C 0.008481 -0.050395 -0.172538 -0.085360 6.120670 0.421235 12 H -0.000095 -0.032708 -0.022646 -0.010121 0.421235 0.398363 13 H 0.000026 0.018830 0.013320 0.025137 0.278906 -0.008092 14 H 0.003561 -0.010935 -0.040347 -0.057692 0.472110 -0.002883 15 C 0.040905 0.070315 -0.057109 0.012498 -0.007863 -0.004098 16 H 0.009733 0.015576 -0.017056 -0.003101 0.002080 0.000122 17 H -0.000539 0.009834 -0.004532 -0.006286 -0.006596 -0.001742 18 H 0.004383 0.001669 0.011696 0.004740 -0.002373 -0.000101 19 O -0.010472 0.033065 -0.011052 0.008421 -0.032765 -0.001465 20 O 0.028326 -0.034453 0.011911 -0.002963 0.001477 -0.003523 21 H -0.002395 0.003001 0.000876 0.000168 0.001935 0.000287 22 O 0.037567 0.008407 -0.185625 -0.073735 0.036641 0.015323 23 O -0.057224 -0.022968 -0.087369 0.044254 -0.011197 -0.003161 13 14 15 16 17 18 1 H -0.000157 -0.000031 0.006242 -0.005110 0.001918 -0.000422 2 C -0.002217 0.002066 -0.198194 -0.044348 0.031145 -0.060013 3 H -0.000203 0.000364 -0.023396 -0.006415 0.002425 -0.007684 4 H 0.000418 0.000039 -0.029628 0.000865 -0.001463 -0.017306 5 C -0.019072 -0.003252 -0.792928 -0.071635 -0.106730 -0.119736 6 C -0.001093 -0.005608 -0.099828 0.004161 -0.069084 -0.010491 7 H 0.000026 0.003561 0.040905 0.009733 -0.000539 0.004383 8 H 0.018830 -0.010935 0.070315 0.015576 0.009834 0.001669 9 C 0.013320 -0.040347 -0.057109 -0.017056 -0.004532 0.011696 10 H 0.025137 -0.057692 0.012498 -0.003101 -0.006286 0.004740 11 C 0.278906 0.472110 -0.007863 0.002080 -0.006596 -0.002373 12 H -0.008092 -0.002883 -0.004098 0.000122 -0.001742 -0.000101 13 H 0.362765 -0.049991 0.004894 -0.000285 0.005183 -0.000969 14 H -0.049991 0.504756 -0.001180 -0.000294 0.000574 -0.000240 15 C 0.004894 -0.001180 6.994771 0.438868 0.362132 0.537630 16 H -0.000285 -0.000294 0.438868 0.388833 -0.017634 -0.001382 17 H 0.005183 0.000574 0.362132 -0.017634 0.453845 -0.021677 18 H -0.000969 -0.000240 0.537630 -0.001382 -0.021677 0.459941 19 O 0.015283 -0.004604 0.072442 0.000784 0.041383 0.020018 20 O -0.002083 0.008081 0.030283 0.002510 -0.002653 0.002596 21 H -0.001899 -0.000401 -0.005276 0.000321 -0.001848 -0.000665 22 O -0.003857 0.030707 0.004263 -0.000181 0.004943 -0.000696 23 O -0.001625 -0.006070 -0.009348 0.000943 -0.006156 -0.000268 19 20 21 22 23 1 H 0.003843 0.021333 0.000591 0.000079 0.000610 2 C 0.045973 -0.037790 -0.019951 0.000409 0.000880 3 H -0.007479 -0.005822 0.000031 -0.000191 0.000271 4 H -0.017114 -0.000868 0.000660 0.000021 0.000014 5 C -0.485205 -0.087707 0.024734 -0.011154 0.016601 6 C 0.098222 -0.070404 0.018655 0.063009 0.072729 7 H -0.010472 0.028326 -0.002395 0.037567 -0.057224 8 H 0.033065 -0.034453 0.003001 0.008407 -0.022968 9 C -0.011052 0.011911 0.000876 -0.185625 -0.087369 10 H 0.008421 -0.002963 0.000168 -0.073735 0.044254 11 C -0.032765 0.001477 0.001935 0.036641 -0.011197 12 H -0.001465 -0.003523 0.000287 0.015323 -0.003161 13 H 0.015283 -0.002083 -0.001899 -0.003857 -0.001625 14 H -0.004604 0.008081 -0.000401 0.030707 -0.006070 15 C 0.072442 0.030283 -0.005276 0.004263 -0.009348 16 H 0.000784 0.002510 0.000321 -0.000181 0.000943 17 H 0.041383 -0.002653 -0.001848 0.004943 -0.006156 18 H 0.020018 0.002596 -0.000665 -0.000696 -0.000268 19 O 9.017276 -0.175450 0.025281 0.000220 0.001141 20 O -0.175450 8.546421 0.107294 0.000520 -0.000761 21 H 0.025281 0.107294 0.703307 -0.000083 0.000051 22 O 0.000220 0.000520 -0.000083 8.588622 -0.236017 23 O 0.001141 -0.000761 0.000051 -0.236017 8.690136 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000931 0.003640 0.000519 0.000066 0.003083 -0.003372 2 C 0.003640 0.014369 0.000780 -0.000889 0.003759 -0.000847 3 H 0.000519 0.000780 0.001688 -0.001228 0.002655 -0.001224 4 H 0.000066 -0.000889 -0.001228 0.001415 -0.003586 0.002947 5 C 0.003083 0.003759 0.002655 -0.003586 -0.004898 0.008861 6 C -0.003372 -0.000847 -0.001224 0.002947 0.008861 0.046588 7 H -0.002397 -0.010359 -0.001719 0.000598 0.000651 -0.031306 8 H -0.003601 -0.012167 -0.001749 0.000957 -0.008429 -0.025619 9 C 0.000759 0.000885 0.000360 -0.000358 0.005732 0.015599 10 H 0.000140 0.000841 0.000284 -0.000132 -0.002775 -0.004095 11 C -0.000652 -0.001413 0.000076 0.000060 0.001818 -0.007412 12 H 0.000043 0.000317 0.000093 -0.000042 0.000164 0.001612 13 H -0.000160 -0.000838 -0.000084 0.000030 -0.001133 -0.002555 14 H 0.000002 0.000003 -0.000011 0.000015 0.000286 0.002349 15 C 0.000893 0.003092 -0.000355 0.000629 -0.008506 0.012601 16 H -0.000017 -0.001250 -0.000533 0.000160 -0.001949 -0.001867 17 H 0.000037 0.000411 -0.000093 0.000177 -0.000920 0.001460 18 H 0.000037 0.000279 0.000380 -0.000588 0.003950 0.002330 19 O 0.000544 0.001947 0.000040 0.000138 0.000728 -0.000290 20 O -0.000525 -0.001397 -0.000181 0.000181 0.000647 -0.000419 21 H 0.000042 0.000023 0.000011 -0.000039 -0.000214 -0.000001 22 O -0.000356 -0.002024 -0.000382 0.000072 0.001427 -0.012385 23 O 0.000166 0.001352 0.000239 0.000004 -0.000213 0.012210 7 8 9 10 11 12 1 H -0.002397 -0.003601 0.000759 0.000140 -0.000652 0.000043 2 C -0.010359 -0.012167 0.000885 0.000841 -0.001413 0.000317 3 H -0.001719 -0.001749 0.000360 0.000284 0.000076 0.000093 4 H 0.000598 0.000957 -0.000358 -0.000132 0.000060 -0.000042 5 C 0.000651 -0.008429 0.005732 -0.002775 0.001818 0.000164 6 C -0.031306 -0.025619 0.015599 -0.004095 -0.007412 0.001612 7 H 0.022782 0.018954 -0.001000 0.004874 0.001759 0.000191 8 H 0.018954 0.047004 -0.019928 -0.000452 -0.000362 -0.002610 9 C -0.001000 -0.019928 -0.011134 0.013761 -0.003984 0.000283 10 H 0.004874 -0.000452 0.013761 0.003463 -0.005247 0.000723 11 C 0.001759 -0.000362 -0.003984 -0.005247 0.018640 0.001527 12 H 0.000191 -0.002610 0.000283 0.000723 0.001527 -0.002401 13 H 0.001169 0.003262 0.003155 0.000253 -0.003742 0.001879 14 H -0.000928 -0.001371 -0.011470 0.000006 0.003483 -0.001426 15 C -0.001507 -0.000408 -0.002439 -0.001516 -0.002302 -0.000386 16 H 0.000753 0.000624 0.001648 0.000011 -0.000253 -0.000068 17 H -0.001154 -0.000247 0.000135 -0.000232 -0.000848 -0.000018 18 H 0.000192 -0.000177 -0.001355 -0.000197 0.000457 0.000014 19 O -0.002227 -0.003631 0.001803 -0.000143 -0.000983 0.000120 20 O 0.000635 0.001485 -0.000295 0.000102 0.000056 -0.000055 21 H 0.000017 0.000162 -0.000141 -0.000029 0.000040 -0.000036 22 O 0.007698 0.022581 -0.033690 -0.006803 0.009244 -0.000865 23 O -0.014395 -0.008220 0.020652 -0.003533 -0.003002 -0.000188 13 14 15 16 17 18 1 H -0.000160 0.000002 0.000893 -0.000017 0.000037 0.000037 2 C -0.000838 0.000003 0.003092 -0.001250 0.000411 0.000279 3 H -0.000084 -0.000011 -0.000355 -0.000533 -0.000093 0.000380 4 H 0.000030 0.000015 0.000629 0.000160 0.000177 -0.000588 5 C -0.001133 0.000286 -0.008506 -0.001949 -0.000920 0.003950 6 C -0.002555 0.002349 0.012601 -0.001867 0.001460 0.002330 7 H 0.001169 -0.000928 -0.001507 0.000753 -0.001154 0.000192 8 H 0.003262 -0.001371 -0.000408 0.000624 -0.000247 -0.000177 9 C 0.003155 -0.011470 -0.002439 0.001648 0.000135 -0.001355 10 H 0.000253 0.000006 -0.001516 0.000011 -0.000232 -0.000197 11 C -0.003742 0.003483 -0.002302 -0.000253 -0.000848 0.000457 12 H 0.001879 -0.001426 -0.000386 -0.000068 -0.000018 0.000014 13 H 0.000939 -0.001652 -0.000186 -0.000040 -0.000389 0.000100 14 H -0.001652 0.006414 0.000463 0.000072 0.000012 0.000002 15 C -0.000186 0.000463 -0.002898 0.002519 0.002401 -0.004799 16 H -0.000040 0.000072 0.002519 0.001935 -0.000844 -0.000332 17 H -0.000389 0.000012 0.002401 -0.000844 -0.000207 0.000264 18 H 0.000100 0.000002 -0.004799 -0.000332 0.000264 -0.000572 19 O -0.001379 0.000648 0.001789 -0.000084 0.000341 -0.000110 20 O 0.000251 -0.000094 -0.000023 0.000015 -0.000144 0.000090 21 H 0.000147 -0.000007 -0.000013 0.000003 0.000024 -0.000012 22 O -0.000182 0.004523 0.000025 -0.000084 -0.000268 0.000073 23 O 0.000168 -0.000223 0.001255 0.000331 0.000329 0.000012 19 20 21 22 23 1 H 0.000544 -0.000525 0.000042 -0.000356 0.000166 2 C 0.001947 -0.001397 0.000023 -0.002024 0.001352 3 H 0.000040 -0.000181 0.000011 -0.000382 0.000239 4 H 0.000138 0.000181 -0.000039 0.000072 0.000004 5 C 0.000728 0.000647 -0.000214 0.001427 -0.000213 6 C -0.000290 -0.000419 -0.000001 -0.012385 0.012210 7 H -0.002227 0.000635 0.000017 0.007698 -0.014395 8 H -0.003631 0.001485 0.000162 0.022581 -0.008220 9 C 0.001803 -0.000295 -0.000141 -0.033690 0.020652 10 H -0.000143 0.000102 -0.000029 -0.006803 -0.003533 11 C -0.000983 0.000056 0.000040 0.009244 -0.003002 12 H 0.000120 -0.000055 -0.000036 -0.000865 -0.000188 13 H -0.001379 0.000251 0.000147 -0.000182 0.000168 14 H 0.000648 -0.000094 -0.000007 0.004523 -0.000223 15 C 0.001789 -0.000023 -0.000013 0.000025 0.001255 16 H -0.000084 0.000015 0.000003 -0.000084 0.000331 17 H 0.000341 -0.000144 0.000024 -0.000268 0.000329 18 H -0.000110 0.000090 -0.000012 0.000073 0.000012 19 O 0.001836 -0.000734 -0.000130 -0.000344 0.000098 20 O -0.000734 0.000241 0.000083 0.000097 -0.000024 21 H -0.000130 0.000083 0.000044 0.000010 -0.000005 22 O -0.000344 0.000097 0.000010 0.459005 -0.157315 23 O 0.000098 -0.000024 -0.000005 -0.157315 0.858608 Mulliken charges and spin densities: 1 2 1 H 0.265561 -0.000179 2 C -1.565424 0.000512 3 H 0.217363 -0.000430 4 H 0.258825 0.000587 5 C 2.242302 0.001136 6 C -0.599900 0.015165 7 H 0.295619 -0.006719 8 H 0.395756 0.006054 9 C 0.401778 -0.021024 10 H 0.311239 -0.000695 11 C -1.009404 0.006962 12 H 0.260432 -0.001127 13 H 0.366783 -0.000987 14 H 0.161269 0.001098 15 C -1.346394 0.000327 16 H 0.302642 0.000748 17 H 0.333556 0.000227 18 H 0.201352 0.000038 19 O -0.637747 -0.000021 20 O -0.336274 -0.000009 21 H 0.145325 -0.000022 22 O -0.279193 0.290053 23 O -0.385465 0.708305 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.823676 0.000491 5 C 2.242302 0.001136 6 C 0.091475 0.014500 9 C 0.713017 -0.021719 11 C -0.220921 0.005945 15 C -0.508843 0.001341 19 O -0.637747 -0.000021 20 O -0.190949 -0.000031 22 O -0.279193 0.290053 23 O -0.385465 0.708305 Electronic spatial extent (au): = 1721.1149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6152 Y= 0.0105 Z= 0.4145 Tot= 3.6389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4314 YY= -60.9204 ZZ= -60.4222 XY= -3.2938 XZ= -4.7464 YZ= -0.9577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1734 YY= 1.3376 ZZ= 1.8358 XY= -3.2938 XZ= -4.7464 YZ= -0.9577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.5354 YYY= 5.3187 ZZZ= -2.1418 XYY= 5.6616 XXY= 22.8456 XXZ= 0.8903 XZZ= -2.4707 YZZ= 1.7715 YYZ= -1.6043 XYZ= -3.7457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1285.0706 YYYY= -574.0370 ZZZZ= -290.6290 XXXY= 39.7091 XXXZ= -42.0966 YYYX= 30.4424 YYYZ= -1.5320 ZZZX= 1.7455 ZZZY= -4.2626 XXYY= -294.8061 XXZZ= -258.9023 YYZZ= -143.8962 XXYZ= -16.6314 YYXZ= -4.1073 ZZXY= 8.6197 N-N= 5.984188493971D+02 E-N=-2.454581421337D+03 KE= 5.337107101011D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.03652 -0.01303 -0.01218 2 C(13) 0.00072 0.80414 0.28694 0.26823 3 H(1) 0.00000 0.01109 0.00396 0.00370 4 H(1) 0.00012 0.53676 0.19153 0.17904 5 C(13) -0.00059 -0.66567 -0.23753 -0.22204 6 C(13) 0.00362 4.07417 1.45376 1.35900 7 H(1) -0.00044 -1.94454 -0.69386 -0.64863 8 H(1) -0.00017 -0.78125 -0.27877 -0.26060 9 C(13) -0.00979 -11.01110 -3.92903 -3.67291 10 H(1) 0.00283 12.62803 4.50600 4.21226 11 C(13) 0.00051 0.57890 0.20657 0.19310 12 H(1) -0.00013 -0.59897 -0.21373 -0.19979 13 H(1) -0.00039 -1.72193 -0.61443 -0.57437 14 H(1) -0.00009 -0.39267 -0.14011 -0.13098 15 C(13) 0.00001 0.00593 0.00211 0.00198 16 H(1) 0.00000 0.01962 0.00700 0.00654 17 H(1) 0.00002 0.09711 0.03465 0.03239 18 H(1) 0.00005 0.24049 0.08581 0.08022 19 O(17) 0.00007 -0.04282 -0.01528 -0.01428 20 O(17) 0.00004 -0.02382 -0.00850 -0.00795 21 H(1) 0.00000 0.01119 0.00399 0.00373 22 O(17) 0.04051 -24.55830 -8.76301 -8.19177 23 O(17) 0.03827 -23.20041 -8.27848 -7.73882 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001763 -0.001052 -0.000711 2 Atom 0.002584 -0.001343 -0.001242 3 Atom 0.001924 -0.000725 -0.001200 4 Atom 0.001366 -0.000694 -0.000672 5 Atom 0.005363 -0.002733 -0.002630 6 Atom 0.009796 -0.000658 -0.009138 7 Atom 0.015409 -0.006046 -0.009363 8 Atom 0.005602 -0.003862 -0.001741 9 Atom 0.010342 -0.002908 -0.007434 10 Atom 0.003533 -0.007056 0.003523 11 Atom -0.000031 0.004239 -0.004209 12 Atom -0.001027 0.005001 -0.003974 13 Atom 0.000620 0.000679 -0.001298 14 Atom -0.003720 0.005371 -0.001651 15 Atom 0.002410 -0.001598 -0.000812 16 Atom 0.002226 -0.001147 -0.001079 17 Atom 0.001661 -0.001760 0.000099 18 Atom 0.001267 -0.000815 -0.000452 19 Atom 0.001421 -0.000559 -0.000862 20 Atom 0.001477 -0.000280 -0.001197 21 Atom 0.000968 -0.000334 -0.000634 22 Atom -0.245665 -0.768475 1.014140 23 Atom -0.484431 -1.338232 1.822663 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000018 -0.000898 -0.000021 2 Atom -0.000780 -0.000929 0.000292 3 Atom -0.001073 -0.000523 0.000256 4 Atom -0.000233 0.000010 0.000013 5 Atom 0.000079 0.001245 -0.000008 6 Atom -0.010466 -0.008676 0.009878 7 Atom -0.003620 -0.004301 0.001221 8 Atom 0.002899 -0.004784 -0.001610 9 Atom 0.006168 0.007373 0.004076 10 Atom 0.003556 0.014359 0.003548 11 Atom 0.007696 0.001775 0.002245 12 Atom 0.005296 -0.000226 -0.000139 13 Atom 0.003097 0.001629 0.001683 14 Atom 0.002882 0.001500 0.005453 15 Atom -0.000692 0.001720 -0.000319 16 Atom -0.001796 0.001965 -0.000889 17 Atom -0.000098 0.002481 -0.000063 18 Atom -0.000369 0.000944 -0.000176 19 Atom 0.000839 0.000602 0.000472 20 Atom 0.001079 -0.000109 -0.000065 21 Atom 0.000655 -0.000067 -0.000027 22 Atom -0.223132 -0.962055 0.428507 23 Atom -0.442235 -1.826306 0.776223 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.567 -0.202 -0.189 0.1226 0.9220 0.3672 1 H(1) Bbb -0.0010 -0.529 -0.189 -0.176 0.2835 -0.3871 0.8774 Bcc 0.0021 1.096 0.391 0.366 0.9511 -0.0034 -0.3088 Baa -0.0016 -0.213 -0.076 -0.071 -0.0009 0.7638 -0.6454 2 C(13) Bbb -0.0014 -0.184 -0.066 -0.061 0.2935 0.6172 0.7300 Bcc 0.0030 0.397 0.142 0.132 0.9560 -0.1888 -0.2247 Baa -0.0013 -0.701 -0.250 -0.234 0.0417 -0.3337 0.9418 3 H(1) Bbb -0.0011 -0.579 -0.206 -0.193 0.3662 0.8821 0.2963 Bcc 0.0024 1.279 0.456 0.427 0.9296 -0.3325 -0.1589 Baa -0.0007 -0.386 -0.138 -0.129 0.1081 0.9587 -0.2632 4 H(1) Bbb -0.0007 -0.357 -0.127 -0.119 0.0253 0.2621 0.9647 Bcc 0.0014 0.743 0.265 0.248 0.9938 -0.1109 0.0041 Baa -0.0028 -0.379 -0.135 -0.126 -0.1490 0.2104 0.9662 5 C(13) Bbb -0.0027 -0.366 -0.131 -0.122 0.0227 0.9776 -0.2094 Bcc 0.0056 0.745 0.266 0.249 0.9886 0.0093 0.1504 Baa -0.0158 -2.117 -0.755 -0.706 0.0863 -0.5024 0.8603 6 C(13) Bbb -0.0057 -0.770 -0.275 -0.257 0.6479 0.6843 0.3346 Bcc 0.0215 2.887 1.030 0.963 0.7568 -0.5286 -0.3846 Baa -0.0102 -5.436 -1.940 -1.813 0.1407 -0.1648 0.9762 7 H(1) Bbb -0.0066 -3.505 -1.251 -1.169 0.1871 0.9727 0.1372 Bcc 0.0168 8.942 3.191 2.983 0.9722 -0.1633 -0.1677 Baa -0.0048 -2.541 -0.907 -0.848 -0.1184 0.9419 0.3143 8 H(1) Bbb -0.0041 -2.168 -0.774 -0.723 0.4851 -0.2213 0.8460 Bcc 0.0088 4.709 1.680 1.571 0.8664 0.2526 -0.4308 Baa -0.0106 -1.428 -0.509 -0.476 -0.2372 -0.2982 0.9246 9 C(13) Bbb -0.0051 -0.690 -0.246 -0.230 -0.4347 0.8837 0.1735 Bcc 0.0158 2.118 0.756 0.706 0.8688 0.3607 0.3392 Baa -0.0108 -5.779 -2.062 -1.928 0.7072 -0.0018 -0.7070 10 H(1) Bbb -0.0080 -4.284 -1.529 -1.429 -0.1333 0.9817 -0.1358 Bcc 0.0189 10.063 3.591 3.357 0.6943 0.1903 0.6940 Baa -0.0059 -0.790 -0.282 -0.263 0.8002 -0.5980 -0.0464 11 C(13) Bbb -0.0048 -0.638 -0.228 -0.213 -0.0769 -0.1790 0.9808 Bcc 0.0106 1.428 0.510 0.476 0.5948 0.7813 0.1892 Baa -0.0042 -2.232 -0.797 -0.745 0.7413 -0.4195 0.5239 12 H(1) Bbb -0.0039 -2.082 -0.743 -0.694 -0.4447 0.2778 0.8515 Bcc 0.0081 4.314 1.539 1.439 0.5028 0.8642 -0.0194 Baa -0.0025 -1.307 -0.466 -0.436 -0.6798 0.7265 -0.0999 13 H(1) Bbb -0.0022 -1.182 -0.422 -0.394 -0.3317 -0.1832 0.9254 Bcc 0.0047 2.489 0.888 0.830 0.6540 0.6623 0.3655 Baa -0.0047 -2.485 -0.887 -0.829 0.4458 -0.5231 0.7264 14 H(1) Bbb -0.0045 -2.405 -0.858 -0.802 0.8611 0.0290 -0.5076 Bcc 0.0092 4.890 1.745 1.631 0.2445 0.8518 0.4634 Baa -0.0017 -0.231 -0.082 -0.077 0.0994 0.9826 0.1569 15 C(13) Bbb -0.0016 -0.209 -0.075 -0.070 -0.4109 -0.1031 0.9059 Bcc 0.0033 0.440 0.157 0.147 0.9063 -0.1545 0.3935 Baa -0.0020 -1.077 -0.384 -0.359 -0.2119 0.4488 0.8681 16 H(1) Bbb -0.0019 -1.020 -0.364 -0.340 0.4960 0.8148 -0.3001 Bcc 0.0039 2.097 0.748 0.700 0.8421 -0.3670 0.3953 Baa -0.0018 -0.941 -0.336 -0.314 0.1202 0.9846 -0.1271 17 H(1) Bbb -0.0017 -0.918 -0.327 -0.306 -0.5794 0.1735 0.7963 Bcc 0.0035 1.859 0.663 0.620 0.8061 -0.0221 0.5914 Baa -0.0009 -0.474 -0.169 -0.158 -0.0955 0.8339 0.5437 18 H(1) Bbb -0.0009 -0.460 -0.164 -0.153 -0.4189 -0.5291 0.7379 Bcc 0.0017 0.933 0.333 0.311 0.9030 -0.1573 0.3999 Baa -0.0012 0.087 0.031 0.029 0.0050 -0.5932 0.8050 19 O(17) Bbb -0.0007 0.052 0.018 0.017 -0.4352 0.7235 0.5358 Bcc 0.0019 -0.139 -0.050 -0.046 0.9003 0.3530 0.2546 Baa -0.0012 0.087 0.031 0.029 0.0235 0.0428 0.9988 20 O(17) Bbb -0.0008 0.057 0.020 0.019 -0.4303 0.9022 -0.0286 Bcc 0.0020 -0.144 -0.052 -0.048 0.9024 0.4291 -0.0396 Baa -0.0006 -0.340 -0.121 -0.113 0.0483 -0.0155 0.9987 21 H(1) Bbb -0.0006 -0.324 -0.115 -0.108 -0.3825 0.9234 0.0328 Bcc 0.0012 0.663 0.237 0.221 0.9227 0.3836 -0.0387 Baa -0.8662 62.681 22.366 20.908 0.0297 0.9778 -0.2076 22 O(17) Bbb -0.7652 55.366 19.756 18.468 0.8845 0.0711 0.4611 Bcc 1.6314 -118.047 -42.122 -39.376 -0.4656 0.1973 0.8627 Baa -1.5260 110.420 39.401 36.832 0.3833 0.9236 -0.0051 23 O(17) Bbb -1.4866 107.571 38.384 35.882 0.7931 -0.3263 0.5143 Bcc 3.0126 -217.991 -77.785 -72.714 -0.4733 0.2011 0.8576 --------------------------------------------------------------------------------- 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 -0.000648463 -0.001403293 0.003408824 2 6 -0.000568425 0.000367220 0.000713227 3 1 0.000667583 0.003659363 0.001240324 4 1 -0.003745934 0.000640395 -0.001079513 5 6 0.001702740 0.004147469 0.001907322 6 6 0.000466650 0.000273178 0.001374573 7 1 0.001252445 0.002949139 0.001298028 8 1 -0.000227718 -0.001510021 0.002967645 9 6 -0.004381487 -0.001394409 -0.003494799 10 1 0.000923536 0.001454476 -0.002425129 11 6 0.000143128 -0.001121637 -0.000220254 12 1 0.000173645 -0.002388487 0.002931832 13 1 -0.002728405 -0.001463314 -0.001701648 14 1 0.003126870 -0.001797517 -0.002090504 15 6 -0.000401122 0.000216154 -0.001413865 16 1 0.001581406 0.003460347 -0.000015787 17 1 0.001613537 -0.001269463 -0.003093083 18 1 -0.003284140 0.001044572 -0.001785712 19 8 -0.001523067 0.002939908 -0.015548519 20 8 0.008864511 -0.009734839 0.013179134 21 1 -0.011806462 -0.001833879 0.000069626 22 8 0.000966947 -0.017038035 0.004199711 23 8 0.007832225 0.019802675 -0.000421432 ------------------------------------------------------------------- Cartesian Forces: Max 0.019802675 RMS 0.005011974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021235771 RMS 0.003755838 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 --- 0.00230 0.00299 0.00313 0.00338 0.00500 Eigenvalues --- 0.00504 0.00551 0.00981 0.03098 0.03630 Eigenvalues --- 0.04163 0.04727 0.04985 0.05456 0.05502 Eigenvalues --- 0.05627 0.05636 0.05647 0.05676 0.05802 Eigenvalues --- 0.06862 0.08178 0.08996 0.12688 0.15692 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16907 0.17040 0.19025 0.22041 0.25000 Eigenvalues --- 0.25000 0.28087 0.28940 0.29038 0.29208 Eigenvalues --- 0.30384 0.33868 0.34087 0.34107 0.34145 Eigenvalues --- 0.34160 0.34206 0.34211 0.34219 0.34269 Eigenvalues --- 0.34338 0.34338 0.34430 0.34502 0.36949 Eigenvalues --- 0.37758 0.52584 0.61659 RFO step: Lambda=-4.22573757D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04222408 RMS(Int)= 0.00098425 Iteration 2 RMS(Cart)= 0.00089994 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 -0.00368 0.00000 -0.01059 -0.01059 2.05705 R2 2.07061 -0.00384 0.00000 -0.01111 -0.01111 2.05950 R3 2.07150 -0.00391 0.00000 -0.01132 -0.01132 2.06018 R4 2.89924 -0.00688 0.00000 -0.02337 -0.02337 2.87587 R5 2.91948 -0.00809 0.00000 -0.02839 -0.02839 2.89109 R6 2.90129 -0.00715 0.00000 -0.02436 -0.02436 2.87693 R7 2.74719 -0.00995 0.00000 -0.02606 -0.02606 2.72113 R8 2.07183 -0.00344 0.00000 -0.00996 -0.00996 2.06187 R9 2.07086 -0.00331 0.00000 -0.00958 -0.00958 2.06128 R10 2.89571 -0.00778 0.00000 -0.02625 -0.02625 2.86946 R11 2.06610 -0.00290 0.00000 -0.00832 -0.00832 2.05778 R12 2.87205 -0.00680 0.00000 -0.02206 -0.02206 2.84999 R13 2.80853 -0.00985 0.00000 -0.02873 -0.02873 2.77980 R14 2.06984 -0.00370 0.00000 -0.01070 -0.01070 2.05914 R15 2.06492 -0.00346 0.00000 -0.00992 -0.00992 2.05500 R16 2.06962 -0.00415 0.00000 -0.01197 -0.01197 2.05765 R17 2.06976 -0.00375 0.00000 -0.01082 -0.01082 2.05894 R18 2.06763 -0.00363 0.00000 -0.01043 -0.01043 2.05720 R19 2.06879 -0.00383 0.00000 -0.01105 -0.01105 2.05774 R20 2.75923 -0.01778 0.00000 -0.04757 -0.04757 2.71166 R21 1.84045 -0.01193 0.00000 -0.02250 -0.02250 1.81794 R22 2.49651 -0.02124 0.00000 -0.03421 -0.03421 2.46230 A1 1.88596 0.00075 0.00000 0.00414 0.00413 1.89009 A2 1.89944 0.00062 0.00000 0.00395 0.00395 1.90338 A3 1.94113 -0.00068 0.00000 -0.00427 -0.00428 1.93686 A4 1.88727 0.00071 0.00000 0.00463 0.00463 1.89190 A5 1.92619 -0.00086 0.00000 -0.00531 -0.00532 1.92087 A6 1.92255 -0.00048 0.00000 -0.00267 -0.00267 1.91988 A7 1.91484 0.00001 0.00000 -0.00193 -0.00192 1.91292 A8 1.92916 0.00042 0.00000 0.00324 0.00323 1.93238 A9 1.92401 -0.00012 0.00000 0.00106 0.00104 1.92505 A10 1.97368 -0.00063 0.00000 -0.00526 -0.00525 1.96842 A11 1.94555 -0.00002 0.00000 -0.00132 -0.00132 1.94423 A12 1.77284 0.00037 0.00000 0.00479 0.00478 1.77762 A13 1.86696 0.00083 0.00000 0.00384 0.00384 1.87080 A14 1.89766 0.00069 0.00000 0.00039 0.00036 1.89802 A15 2.04430 -0.00286 0.00000 -0.01461 -0.01462 2.02968 A16 1.87293 -0.00020 0.00000 0.00594 0.00593 1.87886 A17 1.87128 0.00079 0.00000 0.00382 0.00382 1.87511 A18 1.90350 0.00091 0.00000 0.00235 0.00231 1.90581 A19 1.94317 0.00044 0.00000 -0.00048 -0.00051 1.94265 A20 2.02834 -0.00171 0.00000 -0.01117 -0.01119 2.01716 A21 1.87846 0.00008 0.00000 0.00016 0.00018 1.87864 A22 1.94582 0.00044 0.00000 0.00099 0.00094 1.94677 A23 1.82378 0.00002 0.00000 0.00787 0.00785 1.83163 A24 1.82724 0.00092 0.00000 0.00517 0.00516 1.83240 A25 1.93355 -0.00082 0.00000 -0.00512 -0.00513 1.92842 A26 1.91383 -0.00082 0.00000 -0.00563 -0.00564 1.90819 A27 1.92887 -0.00022 0.00000 -0.00055 -0.00055 1.92832 A28 1.88329 0.00064 0.00000 0.00242 0.00239 1.88568 A29 1.89838 0.00069 0.00000 0.00543 0.00543 1.90381 A30 1.90511 0.00057 0.00000 0.00373 0.00373 1.90883 A31 1.91588 -0.00060 0.00000 -0.00369 -0.00370 1.91218 A32 1.95034 -0.00089 0.00000 -0.00583 -0.00584 1.94451 A33 1.92613 -0.00052 0.00000 -0.00278 -0.00279 1.92334 A34 1.89204 0.00069 0.00000 0.00342 0.00340 1.89544 A35 1.89374 0.00067 0.00000 0.00483 0.00483 1.89857 A36 1.88438 0.00075 0.00000 0.00459 0.00458 1.88896 A37 1.90991 -0.00337 0.00000 -0.01325 -0.01325 1.89667 A38 1.74754 -0.00076 0.00000 -0.00463 -0.00463 1.74291 A39 1.96035 -0.00404 0.00000 -0.01588 -0.01588 1.94447 D1 0.95959 0.00010 0.00000 0.00013 0.00014 0.95972 D2 -3.13540 -0.00040 0.00000 -0.00568 -0.00568 -3.14108 D3 -1.18940 0.00021 0.00000 0.00239 0.00239 -1.18700 D4 -1.13340 0.00016 0.00000 0.00123 0.00123 -1.13218 D5 1.05480 -0.00034 0.00000 -0.00459 -0.00459 1.05020 D6 3.00080 0.00027 0.00000 0.00348 0.00348 3.00428 D7 3.06708 0.00012 0.00000 0.00052 0.00052 3.06760 D8 -1.02790 -0.00038 0.00000 -0.00530 -0.00530 -1.03321 D9 0.91810 0.00023 0.00000 0.00277 0.00277 0.92087 D10 1.00158 0.00030 0.00000 -0.00310 -0.00309 0.99849 D11 -1.01587 -0.00025 0.00000 -0.01224 -0.01223 -1.02810 D12 3.10067 0.00009 0.00000 -0.00470 -0.00470 3.09597 D13 -1.16083 0.00019 0.00000 -0.00209 -0.00209 -1.16292 D14 3.10491 -0.00035 0.00000 -0.01123 -0.01123 3.09368 D15 0.93826 -0.00001 0.00000 -0.00369 -0.00370 0.93456 D16 3.13781 0.00013 0.00000 -0.00398 -0.00398 3.13382 D17 1.12036 -0.00042 0.00000 -0.01313 -0.01312 1.10724 D18 -1.04628 -0.00007 0.00000 -0.00559 -0.00560 -1.05188 D19 -1.20868 0.00000 0.00000 -0.00473 -0.00472 -1.21340 D20 2.97476 0.00011 0.00000 -0.00276 -0.00276 2.97200 D21 0.87777 0.00011 0.00000 -0.00283 -0.00282 0.87495 D22 0.94585 -0.00013 0.00000 -0.00864 -0.00863 0.93722 D23 -1.15389 -0.00002 0.00000 -0.00667 -0.00667 -1.16056 D24 3.03230 -0.00002 0.00000 -0.00673 -0.00673 3.02557 D25 3.03272 -0.00024 0.00000 -0.00982 -0.00982 3.02290 D26 0.93298 -0.00012 0.00000 -0.00785 -0.00786 0.92512 D27 -1.16402 -0.00012 0.00000 -0.00791 -0.00792 -1.17194 D28 1.08528 0.00005 0.00000 0.01739 0.01739 1.10267 D29 -1.04566 0.00014 0.00000 0.02001 0.02001 -1.02565 D30 3.13081 0.00067 0.00000 0.02403 0.02403 -3.12834 D31 -0.89139 0.00006 0.00000 -0.01048 -0.01048 -0.90187 D32 1.36181 -0.00043 0.00000 -0.01961 -0.01960 1.34221 D33 -2.88032 -0.00024 0.00000 -0.01971 -0.01970 -2.90002 D34 1.20542 -0.00013 0.00000 -0.01211 -0.01213 1.19329 D35 -2.82456 -0.00061 0.00000 -0.02124 -0.02125 -2.84581 D36 -0.78351 -0.00042 0.00000 -0.02134 -0.02134 -0.80485 D37 -3.05508 0.00052 0.00000 -0.00188 -0.00189 -3.05696 D38 -0.80187 0.00004 0.00000 -0.01101 -0.01101 -0.81288 D39 1.23918 0.00023 0.00000 -0.01111 -0.01110 1.22808 D40 0.97342 -0.00008 0.00000 -0.00248 -0.00248 0.97094 D41 -1.10343 0.00016 0.00000 0.00126 0.00124 -1.10219 D42 3.07881 0.00011 0.00000 0.00059 0.00059 3.07940 D43 -3.05784 -0.00056 0.00000 -0.01235 -0.01234 -3.07019 D44 1.14849 -0.00033 0.00000 -0.00861 -0.00862 1.13987 D45 -0.95245 -0.00038 0.00000 -0.00928 -0.00928 -0.96173 D46 -1.09584 0.00015 0.00000 0.00001 0.00002 -1.09582 D47 3.11049 0.00038 0.00000 0.00375 0.00375 3.11424 D48 1.00955 0.00033 0.00000 0.00308 0.00309 1.01264 D49 1.25562 0.00047 0.00000 -0.01537 -0.01536 1.24026 D50 -0.81178 -0.00008 0.00000 -0.01883 -0.01882 -0.83060 D51 -2.85935 -0.00098 0.00000 -0.02552 -0.02554 -2.88489 D52 -2.04513 0.00100 0.00000 0.10848 0.10848 -1.93665 Item Value Threshold Converged? Maximum Force 0.021236 0.000450 NO RMS Force 0.003756 0.000300 NO Maximum Displacement 0.158318 0.001800 NO RMS Displacement 0.042338 0.001200 NO Predicted change in Energy=-2.174395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.136928 -0.675035 -1.827046 2 6 0 2.071836 -1.227667 -0.891480 3 1 0 1.707765 -2.231062 -1.111474 4 1 0 3.068295 -1.310740 -0.457083 5 6 0 1.133839 -0.534797 0.086330 6 6 0 -0.231967 -0.328324 -0.571346 7 1 0 -0.592662 -1.310506 -0.880712 8 1 0 -0.100362 0.274153 -1.471071 9 6 0 -1.308447 0.299067 0.296561 10 1 0 -1.408983 -0.227235 1.244542 11 6 0 -1.194506 1.789108 0.499802 12 1 0 -1.167432 2.304036 -0.460124 13 1 0 -0.269653 2.010810 1.027121 14 1 0 -2.038414 2.160303 1.079160 15 6 0 1.047701 -1.311952 1.392598 16 1 0 0.517095 -2.248755 1.225394 17 1 0 0.519743 -0.745651 2.157884 18 1 0 2.046726 -1.536240 1.763228 19 8 0 1.701134 0.714761 0.522530 20 8 0 1.831783 1.581439 -0.613636 21 1 0 2.790188 1.605138 -0.693436 22 8 0 -2.598351 0.105393 -0.383517 23 8 0 -2.971708 -1.142484 -0.348812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088541 0.000000 3 H 1.765629 1.089838 0.000000 4 H 1.774363 1.090198 1.768124 0.000000 5 C 2.164916 1.521847 2.154400 2.153951 0.000000 6 C 2.703451 2.493754 2.770326 3.445275 1.529900 7 H 2.958045 2.665807 2.488501 3.685386 2.125488 8 H 2.456246 2.703671 3.110424 3.685166 2.145496 9 C 4.162834 3.894698 4.181107 4.723910 2.589264 10 H 4.712607 4.204706 4.390929 4.910757 2.811049 11 C 4.752333 4.658925 5.213555 5.356880 3.315522 12 H 4.654259 4.811637 5.409078 5.568483 3.695055 13 H 4.599093 4.432982 5.145605 4.937353 3.055322 14 H 5.823972 5.679429 6.173882 6.362913 4.279307 15 C 3.458060 2.504589 2.747876 2.739364 1.522408 16 H 3.797083 2.817977 2.622777 3.196752 2.148370 17 H 4.301155 3.455423 3.782399 3.694928 2.170924 18 H 3.693220 2.672699 2.976841 2.454431 2.155977 19 O 2.764408 2.431022 3.368662 2.632760 1.439961 20 O 2.580145 2.833001 3.846867 3.149313 2.335708 21 H 2.628879 2.929169 4.007845 2.938631 2.816176 22 O 5.011557 4.883208 4.952936 5.841380 3.815735 23 O 5.338712 5.073370 4.864578 6.043316 4.173026 6 7 8 9 10 6 C 0.000000 7 H 1.091096 0.000000 8 H 1.090781 1.761258 0.000000 9 C 1.518451 2.118737 2.141171 0.000000 10 H 2.166342 2.521223 3.055886 1.088930 0.000000 11 C 2.560735 3.446106 2.715986 1.508148 2.160157 12 H 2.795852 3.684043 2.506207 2.147640 3.061301 13 H 2.833384 3.843866 3.047228 2.131402 2.520752 14 H 3.490085 4.240026 3.717161 2.146978 2.474646 15 C 2.542076 2.803343 3.469061 3.057469 2.689578 16 H 2.734488 2.558819 3.743962 3.269057 2.792255 17 H 2.861455 3.284749 3.820190 2.810380 2.196118 18 H 3.478755 3.742692 4.283480 4.095931 3.731549 19 O 2.453868 3.366347 2.722860 3.046546 3.328886 20 O 2.812125 3.783201 2.485433 3.511977 4.150505 21 H 3.589791 4.469869 3.275899 4.414150 4.974574 22 O 2.413123 2.504947 2.729689 1.471009 2.043481 23 O 2.866803 2.443565 3.392780 2.293690 2.412171 11 12 13 14 15 11 C 0.000000 12 H 1.089652 0.000000 13 H 1.087460 1.761785 0.000000 14 H 1.088863 1.774447 1.775829 0.000000 15 C 3.929523 4.627609 3.593013 4.656061 0.000000 16 H 4.445267 5.138726 4.336148 5.098216 1.089542 17 H 3.480357 4.359027 3.082182 4.019003 1.088623 18 H 4.812460 5.479217 4.299887 5.551644 1.088909 19 O 3.088603 3.423459 2.412127 4.047672 2.300338 20 O 3.231299 3.088851 2.700459 4.263692 3.607142 21 H 4.163586 4.025624 3.533767 5.173557 3.987130 22 O 2.363457 2.624391 3.323152 2.583720 4.296178 23 O 3.531689 3.891825 4.374649 3.717331 4.383706 16 17 18 19 20 16 H 0.000000 17 H 1.768861 0.000000 18 H 1.771078 1.764217 0.000000 19 O 3.267781 2.490556 2.593409 0.000000 20 O 4.447564 3.849431 3.926271 1.434947 0.000000 21 H 4.868403 4.337182 4.056622 1.859404 0.962013 22 O 4.223341 4.111630 5.374031 4.435968 4.675227 23 O 3.984182 4.316391 5.458978 5.103337 5.528419 21 22 23 21 H 0.000000 22 O 5.601931 0.000000 23 O 6.392780 1.302996 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 2.130825 -0.688827 -1.828425 2 6 0 2.068952 -1.235730 -0.889281 3 1 0 1.704430 -2.240545 -1.101925 4 1 0 3.066853 -1.315892 -0.457657 5 6 0 1.133983 -0.537112 0.087339 6 6 0 -0.234029 -0.335013 -0.567103 7 1 0 -0.595474 -1.319163 -0.869257 8 1 0 -0.105539 0.261971 -1.470930 9 6 0 -1.307823 0.297419 0.300473 10 1 0 -1.405106 -0.223087 1.251987 11 6 0 -1.193615 1.788706 0.494203 12 1 0 -1.169830 2.297747 -0.468944 13 1 0 -0.267096 2.013866 1.017114 14 1 0 -2.035717 2.163237 1.074043 15 6 0 1.052341 -1.306267 1.398621 16 1 0 0.521440 -2.244209 1.238905 17 1 0 0.526746 -0.735416 2.162151 18 1 0 2.052637 -1.528031 1.767336 19 8 0 1.702371 0.715236 0.514007 20 8 0 1.829059 1.574966 -0.627872 21 1 0 2.787190 1.598413 -0.710962 22 8 0 -2.599900 0.099260 -0.374166 23 8 0 -2.972807 -1.148473 -0.330588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9276547 0.8670622 0.7313281 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 606.0803345656 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 = 606.0639937614 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002051 -0.000385 -0.001205 Ang= 0.28 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) = -537.185643573 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000045024 -0.000341819 -0.000295936 2 6 0.000662774 -0.000572581 -0.000041639 3 1 0.000237341 0.000158975 -0.000174143 4 1 0.000215419 -0.000213411 -0.000132202 5 6 0.000457155 0.001062507 0.002848519 6 6 -0.000201525 -0.000546318 -0.000239899 7 1 0.000234369 0.000134752 -0.000034943 8 1 -0.000440135 -0.000237593 0.000008107 9 6 -0.003314072 0.001204379 -0.002502389 10 1 -0.000191864 -0.000002928 -0.000037325 11 6 0.000542856 0.000807691 0.000978057 12 1 0.000133863 0.000066880 0.000080741 13 1 -0.000733364 0.000462151 0.000023190 14 1 0.000034993 0.000230167 -0.000031808 15 6 -0.000222478 -0.001313534 -0.000041801 16 1 0.000038909 -0.000052666 0.000385776 17 1 0.000311259 -0.000107399 0.000056082 18 1 -0.000078177 -0.000151737 0.000233808 19 8 -0.001057041 0.001610016 -0.006535589 20 8 0.003340379 -0.001922700 0.005973889 21 1 -0.000533807 0.001647273 -0.001924474 22 8 0.001240545 -0.005647113 0.002431216 23 8 -0.000632375 0.003725009 -0.001027238 ------------------------------------------------------------------- Cartesian Forces: Max 0.006535589 RMS 0.001673781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007202541 RMS 0.001236243 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= -1.99D-03 DEPred=-2.17D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1204D-01 Trust test= 9.15D-01 RLast= 1.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00299 0.00313 0.00340 0.00502 Eigenvalues --- 0.00514 0.00553 0.00992 0.03191 0.03699 Eigenvalues --- 0.04171 0.04773 0.05051 0.05509 0.05545 Eigenvalues --- 0.05661 0.05670 0.05671 0.05700 0.05857 Eigenvalues --- 0.06849 0.08065 0.08846 0.12584 0.15522 Eigenvalues --- 0.15795 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16230 Eigenvalues --- 0.16879 0.16933 0.19083 0.22115 0.23917 Eigenvalues --- 0.25048 0.28269 0.28981 0.29117 0.29982 Eigenvalues --- 0.31148 0.33936 0.34087 0.34121 0.34150 Eigenvalues --- 0.34172 0.34208 0.34215 0.34255 0.34313 Eigenvalues --- 0.34334 0.34420 0.34466 0.35458 0.36248 Eigenvalues --- 0.40430 0.52441 0.58870 RFO step: Lambda=-8.30005067D-04 EMin= 2.28927973D-03 Quartic linear search produced a step of -0.07029. Iteration 1 RMS(Cart)= 0.05603940 RMS(Int)= 0.00067389 Iteration 2 RMS(Cart)= 0.00114637 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05705 0.00008 0.00074 -0.00263 -0.00188 2.05516 R2 2.05950 -0.00019 0.00078 -0.00349 -0.00271 2.05679 R3 2.06018 0.00016 0.00080 -0.00260 -0.00181 2.05837 R4 2.87587 0.00152 0.00164 -0.00143 0.00021 2.87608 R5 2.89109 0.00314 0.00200 0.00273 0.00473 2.89582 R6 2.87693 0.00137 0.00171 -0.00215 -0.00044 2.87649 R7 2.72113 0.00109 0.00183 -0.00430 -0.00247 2.71867 R8 2.06187 -0.00019 0.00070 -0.00318 -0.00248 2.05939 R9 2.06128 -0.00019 0.00067 -0.00309 -0.00241 2.05887 R10 2.86946 0.00238 0.00185 0.00049 0.00234 2.87180 R11 2.05778 -0.00001 0.00058 -0.00226 -0.00168 2.05610 R12 2.84999 0.00169 0.00155 -0.00076 0.00079 2.85078 R13 2.77980 -0.00093 0.00202 -0.01024 -0.00822 2.77158 R14 2.05914 -0.00004 0.00075 -0.00296 -0.00221 2.05693 R15 2.05500 -0.00052 0.00070 -0.00404 -0.00335 2.05166 R16 2.05765 0.00003 0.00084 -0.00311 -0.00227 2.05538 R17 2.05894 -0.00003 0.00076 -0.00299 -0.00223 2.05671 R18 2.05720 -0.00017 0.00073 -0.00325 -0.00251 2.05469 R19 2.05774 0.00004 0.00078 -0.00285 -0.00208 2.05566 R20 2.71166 -0.00312 0.00334 -0.02055 -0.01720 2.69445 R21 1.81794 -0.00033 0.00158 -0.00660 -0.00501 1.81293 R22 2.46230 -0.00341 0.00240 -0.01427 -0.01186 2.45044 A1 1.89009 -0.00040 -0.00029 -0.00233 -0.00261 1.88748 A2 1.90338 -0.00020 -0.00028 0.00116 0.00088 1.90426 A3 1.93686 0.00033 0.00030 0.00082 0.00112 1.93797 A4 1.89190 -0.00028 -0.00033 -0.00052 -0.00084 1.89106 A5 1.92087 0.00020 0.00037 -0.00096 -0.00058 1.92029 A6 1.91988 0.00033 0.00019 0.00175 0.00194 1.92182 A7 1.91292 -0.00009 0.00014 -0.00403 -0.00393 1.90899 A8 1.93238 -0.00023 -0.00023 -0.00668 -0.00693 1.92545 A9 1.92505 -0.00059 -0.00007 -0.00377 -0.00382 1.92123 A10 1.96842 -0.00028 0.00037 -0.00363 -0.00333 1.96509 A11 1.94423 0.00097 0.00009 0.01291 0.01301 1.95724 A12 1.77762 0.00023 -0.00034 0.00578 0.00543 1.78305 A13 1.87080 -0.00126 -0.00027 -0.00781 -0.00803 1.86277 A14 1.89802 -0.00074 -0.00003 0.00295 0.00285 1.90088 A15 2.02968 0.00361 0.00103 0.01308 0.01408 2.04376 A16 1.87886 0.00041 -0.00042 -0.00325 -0.00367 1.87518 A17 1.87511 -0.00109 -0.00027 -0.00690 -0.00713 1.86798 A18 1.90581 -0.00110 -0.00016 0.00052 0.00027 1.90607 A19 1.94265 -0.00025 0.00004 -0.00226 -0.00221 1.94044 A20 2.01716 0.00090 0.00079 0.00375 0.00453 2.02168 A21 1.87864 -0.00006 -0.00001 0.00222 0.00218 1.88082 A22 1.94677 -0.00040 -0.00007 -0.00323 -0.00328 1.94348 A23 1.83163 -0.00018 -0.00055 -0.00413 -0.00467 1.82696 A24 1.83240 -0.00008 -0.00036 0.00349 0.00311 1.83551 A25 1.92842 -0.00001 0.00036 -0.00135 -0.00099 1.92743 A26 1.90819 0.00083 0.00040 0.00356 0.00396 1.91214 A27 1.92832 0.00014 0.00004 0.00024 0.00028 1.92860 A28 1.88568 -0.00031 -0.00017 -0.00037 -0.00054 1.88514 A29 1.90381 -0.00014 -0.00038 0.00006 -0.00032 1.90348 A30 1.90883 -0.00052 -0.00026 -0.00218 -0.00244 1.90639 A31 1.91218 0.00051 0.00026 0.00246 0.00271 1.91490 A32 1.94451 0.00006 0.00041 -0.00144 -0.00103 1.94347 A33 1.92334 0.00026 0.00020 0.00043 0.00063 1.92396 A34 1.89544 -0.00023 -0.00024 0.00022 -0.00001 1.89543 A35 1.89857 -0.00034 -0.00034 -0.00028 -0.00062 1.89794 A36 1.88896 -0.00029 -0.00032 -0.00142 -0.00174 1.88722 A37 1.89667 0.00720 0.00093 0.02311 0.02404 1.92071 A38 1.74291 0.00466 0.00033 0.02568 0.02601 1.76892 A39 1.94447 0.00472 0.00112 0.01321 0.01433 1.95880 D1 0.95972 0.00030 -0.00001 -0.00319 -0.00321 0.95652 D2 -3.14108 -0.00029 0.00040 -0.01538 -0.01498 3.12712 D3 -1.18700 -0.00047 -0.00017 -0.01420 -0.01437 -1.20137 D4 -1.13218 0.00046 -0.00009 -0.00019 -0.00028 -1.13246 D5 1.05020 -0.00012 0.00032 -0.01237 -0.01205 1.03815 D6 3.00428 -0.00031 -0.00024 -0.01120 -0.01144 2.99284 D7 3.06760 0.00048 -0.00004 -0.00004 -0.00009 3.06752 D8 -1.03321 -0.00010 0.00037 -0.01223 -0.01186 -1.04506 D9 0.92087 -0.00029 -0.00019 -0.01105 -0.01124 0.90963 D10 0.99849 -0.00050 0.00022 -0.06407 -0.06385 0.93464 D11 -1.02810 0.00006 0.00086 -0.05763 -0.05675 -1.08485 D12 3.09597 -0.00053 0.00033 -0.07039 -0.07009 3.02588 D13 -1.16292 0.00006 0.00015 -0.04983 -0.04968 -1.21260 D14 3.09368 0.00062 0.00079 -0.04339 -0.04258 3.05110 D15 0.93456 0.00004 0.00026 -0.05615 -0.05592 0.87864 D16 3.13382 -0.00066 0.00028 -0.06297 -0.06269 3.07114 D17 1.10724 -0.00010 0.00092 -0.05653 -0.05559 1.05165 D18 -1.05188 -0.00068 0.00039 -0.06929 -0.06893 -1.12081 D19 -1.21340 -0.00010 0.00033 -0.01466 -0.01434 -1.22774 D20 2.97200 -0.00019 0.00019 -0.01564 -0.01546 2.95654 D21 0.87495 -0.00005 0.00020 -0.01320 -0.01302 0.86193 D22 0.93722 -0.00059 0.00061 -0.02757 -0.02696 0.91027 D23 -1.16056 -0.00069 0.00047 -0.02855 -0.02807 -1.18863 D24 3.02557 -0.00054 0.00047 -0.02611 -0.02563 2.99994 D25 3.02290 0.00055 0.00069 -0.01053 -0.00983 3.01306 D26 0.92512 0.00046 0.00055 -0.01151 -0.01095 0.91417 D27 -1.17194 0.00061 0.00056 -0.00907 -0.00851 -1.18045 D28 1.10267 -0.00017 -0.00122 -0.02173 -0.02295 1.07973 D29 -1.02565 -0.00032 -0.00141 -0.02278 -0.02415 -1.04980 D30 -3.12834 -0.00057 -0.00169 -0.02798 -0.02971 3.12513 D31 -0.90187 0.00020 0.00074 0.00645 0.00720 -0.89467 D32 1.34221 0.00019 0.00138 0.00310 0.00449 1.34670 D33 -2.90002 0.00058 0.00138 0.01130 0.01270 -2.88731 D34 1.19329 0.00009 0.00085 -0.00033 0.00051 1.19380 D35 -2.84581 0.00009 0.00149 -0.00368 -0.00220 -2.84801 D36 -0.80485 0.00048 0.00150 0.00452 0.00601 -0.79884 D37 -3.05696 -0.00059 0.00013 -0.00767 -0.00754 -3.06450 D38 -0.81288 -0.00059 0.00077 -0.01102 -0.01025 -0.82313 D39 1.22808 -0.00020 0.00078 -0.00282 -0.00204 1.22604 D40 0.97094 0.00006 0.00017 -0.01423 -0.01405 0.95689 D41 -1.10219 -0.00006 -0.00009 -0.01516 -0.01524 -1.11743 D42 3.07940 -0.00003 -0.00004 -0.01489 -0.01492 3.06447 D43 -3.07019 0.00014 0.00087 -0.01710 -0.01623 -3.08642 D44 1.13987 0.00001 0.00061 -0.01803 -0.01742 1.12245 D45 -0.96173 0.00004 0.00065 -0.01775 -0.01710 -0.97883 D46 -1.09582 -0.00031 0.00000 -0.02151 -0.02152 -1.11734 D47 3.11424 -0.00043 -0.00026 -0.02244 -0.02271 3.09153 D48 1.01264 -0.00040 -0.00022 -0.02216 -0.02239 0.99025 D49 1.24026 -0.00043 0.00108 -0.00617 -0.00510 1.23517 D50 -0.83060 -0.00002 0.00132 -0.00253 -0.00121 -0.83181 D51 -2.88489 0.00055 0.00180 0.00138 0.00318 -2.88171 D52 -1.93665 -0.00021 -0.00763 0.00867 0.00104 -1.93560 Item Value Threshold Converged? Maximum Force 0.007203 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.208549 0.001800 NO RMS Displacement 0.055906 0.001200 NO Predicted change in Energy=-4.426703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.121277 -0.728812 -1.842057 2 6 0 2.057315 -1.251394 -0.890441 3 1 0 1.670421 -2.251245 -1.078156 4 1 0 3.056503 -1.344282 -0.466832 5 6 0 1.144816 -0.512851 0.078195 6 6 0 -0.224143 -0.298297 -0.576158 7 1 0 -0.568809 -1.276597 -0.910465 8 1 0 -0.098637 0.323845 -1.461712 9 6 0 -1.323478 0.287182 0.294548 10 1 0 -1.423291 -0.265652 1.226347 11 6 0 -1.243984 1.772994 0.543189 12 1 0 -1.200626 2.314365 -0.400119 13 1 0 -0.341523 2.000139 1.102378 14 1 0 -2.109874 2.111620 1.107609 15 6 0 1.050926 -1.268332 1.396319 16 1 0 0.483389 -2.186024 1.253919 17 1 0 0.559110 -0.671461 2.160562 18 1 0 2.045502 -1.524478 1.754841 19 8 0 1.753036 0.726793 0.482030 20 8 0 1.942142 1.570601 -0.651661 21 1 0 2.898189 1.568437 -0.731286 22 8 0 -2.599919 0.081762 -0.397972 23 8 0 -2.957798 -1.164554 -0.407664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087546 0.000000 3 H 1.761993 1.088406 0.000000 4 H 1.773329 1.089243 1.765651 0.000000 5 C 2.165060 1.521958 2.153004 2.154735 0.000000 6 C 2.699785 2.492432 2.766836 3.445094 1.532403 7 H 2.899051 2.626321 2.447899 3.652982 2.120676 8 H 2.486115 2.730542 3.147662 3.705043 2.148849 9 C 4.178955 3.898869 4.158289 4.735569 2.603716 10 H 4.711007 4.191312 4.338706 4.909059 2.823921 11 C 4.824253 4.701148 5.226569 5.406639 3.338812 12 H 4.730238 4.854815 5.435756 5.613670 3.704460 13 H 4.709805 4.505355 5.184296 5.019379 3.094071 14 H 5.888228 5.715552 6.172746 6.411987 4.305873 15 C 3.453088 2.498475 2.733664 2.738511 1.522175 16 H 3.793575 2.819407 2.617608 3.207870 2.149260 17 H 4.297048 3.448124 3.770945 3.686850 2.168977 18 H 3.684630 2.659366 2.948686 2.447534 2.155404 19 O 2.766906 2.426826 3.362992 2.624636 1.438656 20 O 2.595464 2.834420 3.855158 3.126101 2.347167 21 H 2.667350 2.946836 4.027122 2.928982 2.839250 22 O 5.003209 4.869256 4.913388 5.833820 3.821431 23 O 5.295692 5.039044 4.801132 6.017277 4.182369 6 7 8 9 10 6 C 0.000000 7 H 1.089783 0.000000 8 H 1.089504 1.756801 0.000000 9 C 1.519688 2.113525 2.141502 0.000000 10 H 2.165189 2.513586 3.054157 1.088043 0.000000 11 C 2.565786 3.445138 2.726074 1.508569 2.157530 12 H 2.794729 3.681664 2.510682 2.146421 3.058016 13 H 2.848521 3.852298 3.073030 2.133318 2.513842 14 H 3.492671 4.234090 3.720568 2.146639 2.477281 15 C 2.541148 2.818663 3.467689 3.044884 2.675071 16 H 2.722736 2.572691 3.743374 3.209659 2.706292 17 H 2.870953 3.327101 3.813678 2.818713 2.228756 18 H 3.476832 3.741647 4.284839 4.094459 3.727798 19 O 2.465727 3.368023 2.714626 3.113414 3.409987 20 O 2.862040 3.805048 2.524948 3.634110 4.269061 21 H 3.641115 4.488474 3.326184 4.529507 5.086394 22 O 2.412572 2.496637 2.728838 1.466657 2.035574 23 O 2.872570 2.443897 3.391334 2.296005 2.415104 11 12 13 14 15 11 C 0.000000 12 H 1.088481 0.000000 13 H 1.085690 1.759060 0.000000 14 H 1.087660 1.772310 1.771869 0.000000 15 C 3.904370 4.596998 3.564859 4.636603 0.000000 16 H 4.377531 5.081855 4.269357 5.021570 1.088363 17 H 3.441280 4.309166 3.011369 3.997215 1.087292 18 H 4.812706 5.469726 4.306567 5.559431 1.087810 19 O 3.174965 3.467375 2.528522 4.151045 2.304215 20 O 3.408816 3.239359 2.911406 4.450457 3.612206 21 H 4.338632 4.179278 3.747590 5.362582 3.998293 22 O 2.363178 2.634870 3.321381 2.574343 4.286129 23 O 3.531356 3.897510 4.374975 3.707876 4.397157 16 17 18 19 20 16 H 0.000000 17 H 1.766815 0.000000 18 H 1.768831 1.761139 0.000000 19 O 3.269911 2.489587 2.602653 0.000000 20 O 4.457738 3.853339 3.921919 1.425843 0.000000 21 H 4.885517 4.341800 4.058820 1.868656 0.959360 22 O 4.168739 4.134357 5.366055 4.487615 4.786577 23 O 3.955506 4.382644 5.462507 5.153708 5.616940 21 22 23 21 H 0.000000 22 O 5.705304 0.000000 23 O 6.470437 1.296717 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 2.098873 -0.808852 -1.808731 2 6 0 2.029043 -1.303330 -0.842620 3 1 0 1.629562 -2.303198 -1.001701 4 1 0 3.027285 -1.396626 -0.416874 5 6 0 1.126506 -0.526197 0.104929 6 6 0 -0.240116 -0.313230 -0.554804 7 1 0 -0.597203 -1.296252 -0.861045 8 1 0 -0.107458 0.281869 -1.457732 9 6 0 -1.331453 0.310465 0.299269 10 1 0 -1.437522 -0.214366 1.246443 11 6 0 -1.233235 1.801635 0.505535 12 1 0 -1.183768 2.315386 -0.452799 13 1 0 -0.327624 2.033281 1.057740 14 1 0 -2.094440 2.166970 1.060387 15 6 0 1.024095 -1.242669 1.444032 16 1 0 0.445043 -2.156870 1.327972 17 1 0 0.540298 -0.618212 2.191159 18 1 0 2.015641 -1.500937 1.809361 19 8 0 1.750441 0.716722 0.473151 20 8 0 1.949291 1.525532 -0.684137 21 1 0 2.905181 1.509150 -0.763986 22 8 0 -2.610836 0.101419 -0.386707 23 8 0 -2.984260 -1.140096 -0.360838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9314685 0.8479982 0.7220278 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 604.1368264412 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 = 604.1205288934 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.48D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.011993 0.002403 0.006062 Ang= 1.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185843648 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0057 = 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 0.000162372 0.000252632 -0.000857206 2 6 0.000091450 -0.000330964 -0.000672413 3 1 -0.000032130 -0.000783680 -0.000243331 4 1 0.000702614 0.000006917 0.000194622 5 6 0.000627378 0.000184020 0.000146715 6 6 0.000230598 0.000144454 0.000335393 7 1 -0.000230274 -0.000644356 -0.000412300 8 1 0.000245083 0.000610075 -0.000742250 9 6 -0.000821787 -0.000152187 -0.000388416 10 1 0.000277466 -0.000450084 0.000826707 11 6 0.000345471 -0.000355786 -0.000385620 12 1 0.000119978 0.000620644 -0.000599702 13 1 0.001294680 0.000187423 0.000558296 14 1 -0.000550942 0.000425001 0.000444440 15 6 0.000253789 0.000191595 0.000225896 16 1 -0.000427261 -0.000568893 -0.000059007 17 1 -0.000357676 0.000515855 0.000788617 18 1 0.000612827 -0.000257639 0.000383180 19 8 -0.000906772 0.001225585 0.000412445 20 8 -0.003358671 -0.000408870 0.000638106 21 1 0.002354725 -0.000364740 -0.000220485 22 8 0.000019068 0.001551999 -0.000255227 23 8 -0.000651984 -0.001599000 -0.000118459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003358671 RMS 0.000745434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365468 RMS 0.000697769 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-04 DEPred=-4.43D-04 R= 4.52D-01 Trust test= 4.52D-01 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00292 0.00312 0.00349 0.00487 Eigenvalues --- 0.00524 0.00553 0.01053 0.03243 0.03600 Eigenvalues --- 0.04508 0.04768 0.05078 0.05511 0.05534 Eigenvalues --- 0.05572 0.05650 0.05666 0.05702 0.05838 Eigenvalues --- 0.07284 0.08094 0.08988 0.12689 0.14583 Eigenvalues --- 0.15912 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16220 Eigenvalues --- 0.16814 0.17036 0.18992 0.22475 0.24304 Eigenvalues --- 0.26189 0.28351 0.28989 0.29542 0.29868 Eigenvalues --- 0.30459 0.34022 0.34090 0.34135 0.34163 Eigenvalues --- 0.34172 0.34210 0.34215 0.34256 0.34323 Eigenvalues --- 0.34337 0.34428 0.34488 0.36118 0.36699 Eigenvalues --- 0.40314 0.53761 0.58975 RFO step: Lambda=-2.42121635D-04 EMin= 2.60049035D-03 Quartic linear search produced a step of -0.34710. Iteration 1 RMS(Cart)= 0.04413303 RMS(Int)= 0.00053935 Iteration 2 RMS(Cart)= 0.00095603 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05516 0.00088 0.00065 0.00047 0.00113 2.05629 R2 2.05679 0.00077 0.00094 -0.00025 0.00069 2.05748 R3 2.05837 0.00072 0.00063 0.00024 0.00087 2.05924 R4 2.87608 0.00197 -0.00007 0.00457 0.00450 2.88058 R5 2.89582 0.00011 -0.00164 0.00358 0.00194 2.89776 R6 2.87649 0.00121 0.00015 0.00254 0.00270 2.87919 R7 2.71867 -0.00019 0.00086 -0.00167 -0.00081 2.71786 R8 2.05939 0.00078 0.00086 -0.00010 0.00076 2.06015 R9 2.05887 0.00098 0.00084 0.00031 0.00114 2.06001 R10 2.87180 0.00011 -0.00081 0.00200 0.00118 2.87298 R11 2.05610 0.00091 0.00058 0.00063 0.00122 2.05732 R12 2.85078 0.00093 -0.00028 0.00262 0.00234 2.85313 R13 2.77158 0.00073 0.00285 -0.00372 -0.00086 2.77072 R14 2.05693 0.00083 0.00077 0.00018 0.00095 2.05788 R15 2.05166 0.00140 0.00116 0.00045 0.00161 2.05327 R16 2.05538 0.00080 0.00079 0.00009 0.00088 2.05626 R17 2.05671 0.00071 0.00077 -0.00005 0.00072 2.05743 R18 2.05469 0.00100 0.00087 0.00027 0.00115 2.05583 R19 2.05566 0.00075 0.00072 0.00011 0.00083 2.05649 R20 2.69445 -0.00092 0.00597 -0.01226 -0.00629 2.68816 R21 1.81293 0.00237 0.00174 -0.00025 0.00149 1.81441 R22 2.45044 0.00172 0.00412 -0.00566 -0.00154 2.44890 A1 1.88748 -0.00025 0.00091 -0.00232 -0.00142 1.88606 A2 1.90426 -0.00015 -0.00030 -0.00041 -0.00072 1.90355 A3 1.93797 0.00024 -0.00039 0.00171 0.00132 1.93930 A4 1.89106 -0.00015 0.00029 -0.00118 -0.00089 1.89017 A5 1.92029 0.00035 0.00020 0.00120 0.00140 1.92168 A6 1.92182 -0.00006 -0.00067 0.00088 0.00020 1.92202 A7 1.90899 -0.00005 0.00136 -0.00135 0.00002 1.90901 A8 1.92545 -0.00016 0.00241 -0.00062 0.00179 1.92724 A9 1.92123 0.00089 0.00133 0.00122 0.00253 1.92376 A10 1.96509 0.00079 0.00116 0.00159 0.00277 1.96786 A11 1.95724 -0.00134 -0.00451 -0.00242 -0.00694 1.95030 A12 1.78305 -0.00012 -0.00189 0.00180 -0.00008 1.78297 A13 1.86277 0.00087 0.00279 0.00223 0.00500 1.86777 A14 1.90088 0.00022 -0.00099 -0.00314 -0.00413 1.89675 A15 2.04376 -0.00192 -0.00489 0.00321 -0.00168 2.04207 A16 1.87518 -0.00030 0.00128 -0.00136 -0.00007 1.87512 A17 1.86798 0.00083 0.00248 0.00283 0.00529 1.87327 A18 1.90607 0.00040 -0.00009 -0.00383 -0.00390 1.90217 A19 1.94044 0.00041 0.00077 -0.00230 -0.00156 1.93888 A20 2.02168 -0.00183 -0.00157 -0.00408 -0.00567 2.01601 A21 1.88082 0.00073 -0.00076 0.00509 0.00436 1.88518 A22 1.94348 0.00043 0.00114 -0.00327 -0.00215 1.94133 A23 1.82696 -0.00017 0.00162 0.00091 0.00253 1.82949 A24 1.83551 0.00064 -0.00108 0.00508 0.00402 1.83953 A25 1.92743 0.00033 0.00034 0.00070 0.00104 1.92847 A26 1.91214 -0.00033 -0.00137 0.00100 -0.00038 1.91176 A27 1.92860 0.00030 -0.00010 0.00169 0.00160 1.93020 A28 1.88514 -0.00013 0.00019 -0.00155 -0.00136 1.88378 A29 1.90348 -0.00021 0.00011 -0.00040 -0.00029 1.90320 A30 1.90639 0.00002 0.00085 -0.00155 -0.00070 1.90569 A31 1.91490 -0.00003 -0.00094 0.00169 0.00075 1.91565 A32 1.94347 0.00008 0.00036 -0.00037 -0.00001 1.94346 A33 1.92396 0.00023 -0.00022 0.00138 0.00117 1.92513 A34 1.89543 -0.00005 0.00000 -0.00034 -0.00033 1.89510 A35 1.89794 -0.00008 0.00022 -0.00064 -0.00042 1.89753 A36 1.88722 -0.00017 0.00060 -0.00182 -0.00121 1.88600 A37 1.92071 -0.00186 -0.00834 0.01106 0.00272 1.92343 A38 1.76892 -0.00036 -0.00903 0.01546 0.00643 1.77534 A39 1.95880 0.00052 -0.00497 0.01072 0.00574 1.96454 D1 0.95652 -0.00066 0.00111 -0.01437 -0.01325 0.94327 D2 3.12712 0.00020 0.00520 -0.01371 -0.00851 3.11861 D3 -1.20137 0.00047 0.00499 -0.01122 -0.00623 -1.20760 D4 -1.13246 -0.00073 0.00010 -0.01334 -0.01324 -1.14569 D5 1.03815 0.00013 0.00418 -0.01268 -0.00850 1.02965 D6 2.99284 0.00039 0.00397 -0.01019 -0.00622 2.98662 D7 3.06752 -0.00073 0.00003 -0.01317 -0.01314 3.05437 D8 -1.04506 0.00013 0.00411 -0.01252 -0.00840 -1.05346 D9 0.90963 0.00039 0.00390 -0.01003 -0.00613 0.90350 D10 0.93464 0.00014 0.02216 0.02235 0.04450 0.97914 D11 -1.08485 -0.00008 0.01970 0.02433 0.04403 -1.04082 D12 3.02588 0.00065 0.02433 0.02976 0.05409 3.07998 D13 -1.21260 -0.00017 0.01724 0.02302 0.04026 -1.17234 D14 3.05110 -0.00039 0.01478 0.02501 0.03979 3.09088 D15 0.87864 0.00034 0.01941 0.03044 0.04986 0.92850 D16 3.07114 0.00034 0.02176 0.02131 0.04307 3.11420 D17 1.05165 0.00011 0.01929 0.02329 0.04259 1.09424 D18 -1.12081 0.00085 0.02392 0.02873 0.05266 -1.06815 D19 -1.22774 0.00012 0.00498 -0.01364 -0.00866 -1.23640 D20 2.95654 0.00014 0.00537 -0.01410 -0.00873 2.94782 D21 0.86193 0.00015 0.00452 -0.01249 -0.00797 0.85396 D22 0.91027 0.00050 0.00936 -0.01471 -0.00536 0.90491 D23 -1.18863 0.00052 0.00974 -0.01517 -0.00543 -1.19406 D24 2.99994 0.00052 0.00890 -0.01357 -0.00468 2.99527 D25 3.01306 -0.00078 0.00341 -0.01572 -0.01230 3.00076 D26 0.91417 -0.00075 0.00380 -0.01618 -0.01238 0.90179 D27 -1.18045 -0.00075 0.00295 -0.01457 -0.01162 -1.19207 D28 1.07973 0.00034 0.00797 0.01454 0.02251 1.10223 D29 -1.04980 0.00069 0.00838 0.01707 0.02545 -1.02436 D30 3.12513 0.00048 0.01031 0.01530 0.02562 -3.13243 D31 -0.89467 -0.00032 -0.00250 -0.03637 -0.03888 -0.93355 D32 1.34670 -0.00095 -0.00156 -0.04671 -0.04827 1.29844 D33 -2.88731 -0.00075 -0.00441 -0.03914 -0.04356 -2.93087 D34 1.19380 0.00020 -0.00018 -0.02925 -0.02943 1.16438 D35 -2.84801 -0.00042 0.00076 -0.03959 -0.03882 -2.88683 D36 -0.79884 -0.00022 -0.00209 -0.03203 -0.03411 -0.83295 D37 -3.06450 0.00051 0.00262 -0.03128 -0.02867 -3.09318 D38 -0.82313 -0.00012 0.00356 -0.04163 -0.03806 -0.86119 D39 1.22604 0.00008 0.00071 -0.03406 -0.03336 1.19268 D40 0.95689 0.00024 0.00488 -0.00040 0.00447 0.96136 D41 -1.11743 0.00040 0.00529 0.00046 0.00574 -1.11169 D42 3.06447 0.00040 0.00518 0.00067 0.00584 3.07032 D43 -3.08642 -0.00040 0.00563 -0.01028 -0.00464 -3.09106 D44 1.12245 -0.00024 0.00605 -0.00942 -0.00337 1.11908 D45 -0.97883 -0.00024 0.00594 -0.00921 -0.00327 -0.98210 D46 -1.11734 -0.00006 0.00747 -0.00799 -0.00052 -1.11785 D47 3.09153 0.00010 0.00788 -0.00713 0.00075 3.09229 D48 0.99025 0.00010 0.00777 -0.00692 0.00086 0.99111 D49 1.23517 0.00071 0.00177 0.00016 0.00192 1.23709 D50 -0.83181 -0.00001 0.00042 -0.00006 0.00036 -0.83145 D51 -2.88171 -0.00070 -0.00110 0.00100 -0.00010 -2.88181 D52 -1.93560 0.00054 -0.00036 0.06021 0.05984 -1.87576 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.180958 0.001800 NO RMS Displacement 0.044272 0.001200 NO Predicted change in Energy=-1.808524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.117010 -0.707140 -1.838944 2 6 0 2.070983 -1.233455 -0.887668 3 1 0 1.714368 -2.244392 -1.078084 4 1 0 3.074431 -1.298055 -0.467701 5 6 0 1.138867 -0.524073 0.087805 6 6 0 -0.233480 -0.331335 -0.568638 7 1 0 -0.581624 -1.317767 -0.875647 8 1 0 -0.107662 0.266295 -1.471605 9 6 0 -1.326764 0.288839 0.286623 10 1 0 -1.447685 -0.254382 1.222318 11 6 0 -1.199101 1.773590 0.528988 12 1 0 -1.130080 2.309657 -0.416395 13 1 0 -0.292423 1.972939 1.093582 14 1 0 -2.056490 2.145505 1.086286 15 6 0 1.060897 -1.291134 1.401922 16 1 0 0.507785 -2.217362 1.255189 17 1 0 0.561457 -0.707442 2.172239 18 1 0 2.060431 -1.533779 1.757370 19 8 0 1.712124 0.728346 0.501716 20 8 0 1.851999 1.597729 -0.615494 21 1 0 2.802430 1.589199 -0.751464 22 8 0 -2.603028 0.117145 -0.414387 23 8 0 -3.003900 -1.115169 -0.422599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088141 0.000000 3 H 1.761866 1.088773 0.000000 4 H 1.773737 1.089704 1.765756 0.000000 5 C 2.168557 1.524340 2.156385 2.157324 0.000000 6 C 2.698093 2.495225 2.777307 3.447755 1.533428 7 H 2.929749 2.653974 2.484189 3.678798 2.125625 8 H 2.455948 2.708639 3.127012 3.685205 2.147156 9 C 4.167684 3.903976 4.186666 4.738962 2.603784 10 H 4.720526 4.218015 4.387547 4.939125 2.837270 11 C 4.770504 4.662905 5.216815 5.356442 3.307566 12 H 4.654922 4.798181 5.409998 5.540409 3.665019 13 H 4.646278 4.448820 5.150653 4.946990 3.048811 14 H 5.840604 5.687697 6.178597 6.371761 4.281813 15 C 3.458270 2.503162 2.736083 2.747700 1.523602 16 H 3.800530 2.829045 2.626924 3.225081 2.151342 17 H 4.302248 3.452302 3.775714 3.692309 2.170689 18 H 3.690529 2.662054 2.943557 2.456563 2.157830 19 O 2.775471 2.430603 3.366444 2.627157 1.438228 20 O 2.622877 2.852654 3.872316 3.146704 2.346323 21 H 2.631651 2.919065 3.998373 2.913888 2.817399 22 O 4.998756 4.888200 4.965608 5.851425 3.829509 23 O 5.328812 5.097521 4.895595 6.081249 4.215735 6 7 8 9 10 6 C 0.000000 7 H 1.090186 0.000000 8 H 1.090110 1.757571 0.000000 9 C 1.520315 2.118322 2.139645 0.000000 10 H 2.165119 2.506453 3.053520 1.088686 0.000000 11 C 2.562795 3.451197 2.732315 1.509809 2.157585 12 H 2.793190 3.697285 2.516771 2.148633 3.059502 13 H 2.841854 3.845809 3.086577 2.134769 2.512402 14 H 3.492403 4.244839 3.724536 2.149225 2.479639 15 C 2.545532 2.808185 3.471062 3.072643 2.720311 16 H 2.726337 2.556667 3.739349 3.253419 2.770963 17 H 2.878505 3.311909 3.830598 2.848422 2.268097 18 H 3.481122 3.736294 4.285694 4.118025 3.772269 19 O 2.460479 3.368232 2.723804 3.078031 3.386652 20 O 2.841251 3.806615 2.519110 3.554088 4.206635 21 H 3.597030 4.462925 3.276785 4.451832 5.035681 22 O 2.416544 2.521469 2.714186 1.466200 2.037561 23 O 2.882872 2.472593 3.375951 2.299352 2.422502 11 12 13 14 15 11 C 0.000000 12 H 1.088982 0.000000 13 H 1.086541 1.759284 0.000000 14 H 1.088126 1.772916 1.772503 0.000000 15 C 3.906678 4.590463 3.546931 4.650615 0.000000 16 H 4.400969 5.096145 4.269084 5.063462 1.088743 17 H 3.457653 4.320326 3.012816 4.021474 1.087899 18 H 4.803349 5.447625 4.274764 5.562061 1.088250 19 O 3.093300 3.379585 2.432596 4.068478 2.304944 20 O 3.263430 3.072340 2.767718 4.297953 3.611279 21 H 4.205450 4.011978 3.623474 5.224548 3.995788 22 O 2.367441 2.641342 3.325183 2.581660 4.325110 23 O 3.536629 3.903931 4.380334 3.715686 4.458970 16 17 18 19 20 16 H 0.000000 17 H 1.767405 0.000000 18 H 1.769232 1.761213 0.000000 19 O 3.270374 2.485190 2.610593 0.000000 20 O 4.456600 3.840673 3.934497 1.422515 0.000000 21 H 4.876675 4.341032 4.074040 1.870907 0.960146 22 O 4.232560 4.169478 5.402771 4.453464 4.698918 23 O 4.044964 4.428453 5.529462 5.147211 5.565679 21 22 23 21 H 0.000000 22 O 5.612445 0.000000 23 O 6.413675 1.295903 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 2.094047 -0.757780 -1.839102 2 6 0 2.058905 -1.264007 -0.876527 3 1 0 1.698507 -2.278091 -1.041371 4 1 0 3.067326 -1.321534 -0.467587 5 6 0 1.139844 -0.532782 0.095197 6 6 0 -0.240156 -0.351455 -0.548326 7 1 0 -0.593477 -1.343492 -0.830345 8 1 0 -0.124534 0.226944 -1.465073 9 6 0 -1.321976 0.288346 0.307056 10 1 0 -1.432222 -0.234982 1.255324 11 6 0 -1.189183 1.777618 0.516714 12 1 0 -1.130962 2.293680 -0.440455 13 1 0 -0.275368 1.987173 1.065895 14 1 0 -2.039138 2.162579 1.076536 15 6 0 1.076853 -1.272059 1.425935 16 1 0 0.520632 -2.200202 1.305387 17 1 0 0.587739 -0.671530 2.189909 18 1 0 2.080310 -1.508935 1.774149 19 8 0 1.719958 0.727033 0.475770 20 8 0 1.847410 1.572621 -0.661017 21 1 0 2.796092 1.559617 -0.808377 22 8 0 -2.606979 0.104223 -0.374565 23 8 0 -3.009723 -1.127303 -0.352085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282396 0.8548725 0.7257210 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 604.9995640940 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 = 604.9831830129 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.006525 -0.004293 -0.004468 Ang= -1.03 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) = -537.185956770 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0058 = 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 0.000054206 0.000250026 -0.000576649 2 6 -0.000178723 0.000183517 0.000048031 3 1 -0.000133811 -0.000495617 -0.000184326 4 1 0.000381220 -0.000004088 0.000254923 5 6 -0.000396939 -0.000041788 -0.000309683 6 6 -0.000064140 -0.000125307 -0.000299677 7 1 -0.000127106 -0.000522405 -0.000286086 8 1 -0.000049039 0.000366834 -0.000418848 9 6 0.000288159 -0.000351004 0.000867213 10 1 0.000181250 -0.000508707 0.000668180 11 6 -0.000448854 0.000029665 -0.000228333 12 1 0.000118427 0.000344735 -0.000316544 13 1 0.000188357 -0.000008307 0.000177689 14 1 -0.000523025 0.000125707 0.000176473 15 6 -0.000037823 0.000349462 -0.000113950 16 1 -0.000184670 -0.000339759 -0.000124102 17 1 -0.000426879 0.000391109 0.000320524 18 1 0.000425941 -0.000128993 0.000218382 19 8 0.000889087 0.000045099 0.001336690 20 8 -0.002053606 0.000103048 -0.000827308 21 1 0.001799718 -0.000295915 0.000031657 22 8 0.000475492 0.003014226 -0.000678024 23 8 -0.000177242 -0.002381538 0.000263767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014226 RMS 0.000680386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318274 RMS 0.000466268 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-04 DEPred=-1.81D-04 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 8.4853D-01 5.9382D-01 Trust test= 6.25D-01 RLast= 1.98D-01 DXMaxT set to 5.94D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00251 0.00304 0.00316 0.00415 0.00463 Eigenvalues --- 0.00534 0.00554 0.01116 0.03358 0.03860 Eigenvalues --- 0.04529 0.04767 0.05058 0.05514 0.05525 Eigenvalues --- 0.05612 0.05643 0.05656 0.05686 0.05839 Eigenvalues --- 0.07331 0.08046 0.08974 0.12672 0.15156 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.16176 0.16433 Eigenvalues --- 0.16856 0.17071 0.20991 0.23568 0.25428 Eigenvalues --- 0.25923 0.28097 0.29051 0.29150 0.29783 Eigenvalues --- 0.30329 0.34078 0.34113 0.34154 0.34171 Eigenvalues --- 0.34208 0.34214 0.34246 0.34277 0.34334 Eigenvalues --- 0.34375 0.34460 0.34994 0.35510 0.36212 Eigenvalues --- 0.40195 0.53490 0.60498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.52087321D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69270 0.30730 Iteration 1 RMS(Cart)= 0.03165337 RMS(Int)= 0.00022840 Iteration 2 RMS(Cart)= 0.00038548 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05629 0.00063 -0.00035 0.00180 0.00145 2.05774 R2 2.05748 0.00054 -0.00021 0.00152 0.00131 2.05879 R3 2.05924 0.00045 -0.00027 0.00141 0.00114 2.06038 R4 2.88058 0.00040 -0.00138 0.00321 0.00183 2.88241 R5 2.89776 0.00015 -0.00060 0.00121 0.00061 2.89837 R6 2.87919 0.00013 -0.00083 0.00190 0.00107 2.88026 R7 2.71786 0.00028 0.00025 0.00050 0.00075 2.71861 R8 2.06015 0.00059 -0.00023 0.00161 0.00138 2.06153 R9 2.06001 0.00054 -0.00035 0.00171 0.00136 2.06137 R10 2.87298 0.00056 -0.00036 0.00172 0.00135 2.87433 R11 2.05732 0.00081 -0.00037 0.00207 0.00170 2.05902 R12 2.85313 0.00040 -0.00072 0.00205 0.00133 2.85445 R13 2.77072 -0.00014 0.00027 0.00036 0.00063 2.77135 R14 2.05788 0.00045 -0.00029 0.00147 0.00118 2.05906 R15 2.05327 0.00025 -0.00049 0.00156 0.00107 2.05433 R16 2.05626 0.00055 -0.00027 0.00160 0.00133 2.05759 R17 2.05743 0.00040 -0.00022 0.00128 0.00106 2.05848 R18 2.05583 0.00063 -0.00035 0.00186 0.00151 2.05734 R19 2.05649 0.00049 -0.00026 0.00147 0.00121 2.05770 R20 2.68816 0.00048 0.00193 -0.00047 0.00147 2.68963 R21 1.81441 0.00178 -0.00046 0.00319 0.00274 1.81715 R22 2.44890 0.00232 0.00047 0.00259 0.00307 2.45197 A1 1.88606 -0.00010 0.00044 -0.00080 -0.00036 1.88570 A2 1.90355 0.00003 0.00022 -0.00042 -0.00020 1.90334 A3 1.93930 0.00009 -0.00041 0.00094 0.00054 1.93983 A4 1.89017 0.00001 0.00027 -0.00043 -0.00016 1.89001 A5 1.92168 0.00013 -0.00043 0.00126 0.00083 1.92251 A6 1.92202 -0.00016 -0.00006 -0.00060 -0.00066 1.92136 A7 1.90901 -0.00006 -0.00001 0.00024 0.00024 1.90924 A8 1.92724 0.00052 -0.00055 0.00277 0.00222 1.92947 A9 1.92376 -0.00036 -0.00078 0.00031 -0.00047 1.92329 A10 1.96786 -0.00049 -0.00085 -0.00001 -0.00086 1.96700 A11 1.95030 0.00048 0.00213 -0.00239 -0.00026 1.95005 A12 1.78297 -0.00009 0.00002 -0.00093 -0.00091 1.78206 A13 1.86777 -0.00004 -0.00154 0.00131 -0.00022 1.86754 A14 1.89675 0.00021 0.00127 -0.00001 0.00126 1.89801 A15 2.04207 -0.00021 0.00052 -0.00220 -0.00167 2.04040 A16 1.87512 -0.00005 0.00002 -0.00007 -0.00005 1.87506 A17 1.87327 -0.00007 -0.00163 0.00117 -0.00046 1.87281 A18 1.90217 0.00015 0.00120 -0.00002 0.00118 1.90335 A19 1.93888 -0.00038 0.00048 -0.00098 -0.00050 1.93838 A20 2.01601 0.00113 0.00174 -0.00009 0.00166 2.01767 A21 1.88518 -0.00066 -0.00134 -0.00116 -0.00250 1.88267 A22 1.94133 -0.00019 0.00066 0.00040 0.00107 1.94240 A23 1.82949 0.00041 -0.00078 0.00236 0.00158 1.83107 A24 1.83953 -0.00039 -0.00124 -0.00028 -0.00152 1.83801 A25 1.92847 0.00025 -0.00032 0.00155 0.00123 1.92970 A26 1.91176 -0.00008 0.00012 -0.00072 -0.00060 1.91116 A27 1.93020 -0.00016 -0.00049 0.00019 -0.00030 1.92990 A28 1.88378 -0.00006 0.00042 -0.00074 -0.00032 1.88346 A29 1.90320 -0.00004 0.00009 -0.00030 -0.00021 1.90299 A30 1.90569 0.00009 0.00021 -0.00002 0.00019 1.90589 A31 1.91565 -0.00009 -0.00023 -0.00024 -0.00047 1.91518 A32 1.94346 -0.00021 0.00000 -0.00061 -0.00060 1.94286 A33 1.92513 0.00017 -0.00036 0.00129 0.00094 1.92607 A34 1.89510 0.00008 0.00010 -0.00030 -0.00019 1.89490 A35 1.89753 -0.00001 0.00013 -0.00011 0.00002 1.89754 A36 1.88600 0.00007 0.00037 -0.00006 0.00032 1.88632 A37 1.92343 -0.00170 -0.00084 -0.00400 -0.00484 1.91859 A38 1.77534 -0.00072 -0.00198 -0.00119 -0.00317 1.77218 A39 1.96454 -0.00154 -0.00177 -0.00137 -0.00313 1.96141 D1 0.94327 0.00023 0.00407 -0.00477 -0.00070 0.94257 D2 3.11861 -0.00007 0.00262 -0.00272 -0.00010 3.11851 D3 -1.20760 -0.00009 0.00192 -0.00214 -0.00023 -1.20783 D4 -1.14569 0.00021 0.00407 -0.00520 -0.00113 -1.14683 D5 1.02965 -0.00010 0.00261 -0.00315 -0.00054 1.02912 D6 2.98662 -0.00011 0.00191 -0.00257 -0.00066 2.98596 D7 3.05437 0.00022 0.00404 -0.00508 -0.00105 3.05333 D8 -1.05346 -0.00009 0.00258 -0.00303 -0.00045 -1.05391 D9 0.90350 -0.00011 0.00188 -0.00246 -0.00057 0.90293 D10 0.97914 0.00005 -0.01367 -0.02352 -0.03719 0.94195 D11 -1.04082 0.00002 -0.01353 -0.02411 -0.03765 -1.07847 D12 3.07998 -0.00020 -0.01662 -0.02243 -0.03905 3.04093 D13 -1.17234 -0.00023 -0.01237 -0.02726 -0.03963 -1.21197 D14 3.09088 -0.00026 -0.01223 -0.02786 -0.04008 3.05080 D15 0.92850 -0.00049 -0.01532 -0.02617 -0.04149 0.88701 D16 3.11420 -0.00012 -0.01323 -0.02456 -0.03779 3.07641 D17 1.09424 -0.00015 -0.01309 -0.02516 -0.03825 1.05599 D18 -1.06815 -0.00038 -0.01618 -0.02347 -0.03965 -1.10780 D19 -1.23640 -0.00007 0.00266 0.00025 0.00291 -1.23349 D20 2.94782 0.00002 0.00268 0.00117 0.00385 2.95167 D21 0.85396 -0.00004 0.00245 0.00078 0.00323 0.85719 D22 0.90491 -0.00011 0.00165 0.00260 0.00425 0.90915 D23 -1.19406 -0.00002 0.00167 0.00352 0.00519 -1.18888 D24 2.99527 -0.00008 0.00144 0.00312 0.00456 2.99983 D25 3.00076 0.00017 0.00378 -0.00081 0.00297 3.00373 D26 0.90179 0.00026 0.00380 0.00011 0.00391 0.90570 D27 -1.19207 0.00020 0.00357 -0.00029 0.00328 -1.18878 D28 1.10223 -0.00031 -0.00692 0.00228 -0.00463 1.09760 D29 -1.02436 -0.00032 -0.00782 0.00339 -0.00443 -1.02879 D30 -3.13243 0.00008 -0.00787 0.00512 -0.00276 -3.13519 D31 -0.93355 0.00008 0.01195 -0.01045 0.00150 -0.93205 D32 1.29844 0.00044 0.01483 -0.01086 0.00397 1.30241 D33 -2.93087 0.00017 0.01339 -0.01209 0.00129 -2.92958 D34 1.16438 -0.00017 0.00904 -0.00929 -0.00025 1.16413 D35 -2.88683 0.00020 0.01193 -0.00970 0.00223 -2.88460 D36 -0.83295 -0.00007 0.01048 -0.01093 -0.00045 -0.83340 D37 -3.09318 -0.00018 0.00881 -0.00876 0.00006 -3.09312 D38 -0.86119 0.00018 0.01170 -0.00917 0.00253 -0.85866 D39 1.19268 -0.00009 0.01025 -0.01040 -0.00015 1.19254 D40 0.96136 -0.00029 -0.00137 -0.00598 -0.00735 0.95401 D41 -1.11169 -0.00032 -0.00176 -0.00557 -0.00733 -1.11902 D42 3.07032 -0.00028 -0.00180 -0.00520 -0.00700 3.06332 D43 -3.09106 -0.00001 0.00143 -0.00708 -0.00565 -3.09671 D44 1.11908 -0.00004 0.00104 -0.00667 -0.00563 1.11345 D45 -0.98210 -0.00001 0.00100 -0.00630 -0.00530 -0.98740 D46 -1.11785 0.00016 0.00016 -0.00428 -0.00412 -1.12198 D47 3.09229 0.00013 -0.00023 -0.00387 -0.00410 3.08819 D48 0.99111 0.00017 -0.00026 -0.00351 -0.00377 0.98734 D49 1.23709 -0.00047 -0.00059 -0.00358 -0.00417 1.23292 D50 -0.83145 0.00007 -0.00011 -0.00310 -0.00321 -0.83466 D51 -2.88181 0.00028 0.00003 -0.00448 -0.00445 -2.88626 D52 -1.87576 0.00007 -0.01839 0.03996 0.02157 -1.85419 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.087671 0.001800 NO RMS Displacement 0.031658 0.001200 NO Predicted change in Energy=-6.547992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.120121 -0.731943 -1.843508 2 6 0 2.068248 -1.245545 -0.884736 3 1 0 1.702169 -2.256120 -1.062664 4 1 0 3.071353 -1.314291 -0.463047 5 6 0 1.142626 -0.513942 0.081979 6 6 0 -0.227716 -0.314648 -0.577446 7 1 0 -0.569028 -1.296989 -0.907003 8 1 0 -0.101921 0.303196 -1.467588 9 6 0 -1.328186 0.279751 0.288113 10 1 0 -1.448181 -0.285538 1.211826 11 6 0 -1.214803 1.760841 0.562265 12 1 0 -1.140887 2.318265 -0.371037 13 1 0 -0.314634 1.955117 1.139975 14 1 0 -2.081014 2.114292 1.119313 15 6 0 1.054470 -1.261353 1.407384 16 1 0 0.493622 -2.185308 1.271974 17 1 0 0.556536 -0.661752 2.167521 18 1 0 2.051109 -1.507488 1.770440 19 8 0 1.729284 0.737881 0.479994 20 8 0 1.881407 1.584592 -0.653891 21 1 0 2.831401 1.544989 -0.797443 22 8 0 -2.599611 0.113917 -0.423713 23 8 0 -2.985817 -1.124167 -0.463296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088909 0.000000 3 H 1.762815 1.089465 0.000000 4 H 1.774724 1.090306 1.766705 0.000000 5 C 2.170373 1.525306 2.158351 2.158147 0.000000 6 C 2.699886 2.496487 2.780145 3.449091 1.533753 7 H 2.903075 2.637872 2.470324 3.667393 2.126266 8 H 2.479980 2.729094 3.157341 3.700680 2.148899 9 C 4.178296 3.903571 4.175918 4.739320 2.603334 10 H 4.718805 4.205052 4.356742 4.928460 2.835666 11 C 4.808683 4.680876 5.223514 5.373903 3.311009 12 H 4.701714 4.823192 5.430130 5.562993 3.666204 13 H 4.695689 4.474575 5.162715 4.972284 3.056012 14 H 5.876129 5.702727 6.178511 6.387951 4.286668 15 C 3.461819 2.506355 2.740477 2.751206 1.524170 16 H 3.803157 2.830901 2.629855 3.227021 2.151921 17 H 4.305587 3.455772 3.780024 3.697296 2.171367 18 H 3.696871 2.668121 2.951048 2.463064 2.159485 19 O 2.777012 2.431330 3.368170 2.627144 1.438626 20 O 2.615054 2.845677 3.866561 3.139413 2.343319 21 H 2.604724 2.894323 3.974158 2.888751 2.804379 22 O 5.000717 4.883604 4.952842 5.848175 3.828090 23 O 5.303718 5.073058 4.859812 6.060152 4.208769 6 7 8 9 10 6 C 0.000000 7 H 1.090916 0.000000 8 H 1.090829 1.758704 0.000000 9 C 1.521032 2.119135 2.141672 0.000000 10 H 2.166074 2.507066 3.055860 1.089584 0.000000 11 C 2.565333 3.453419 2.735605 1.510511 2.159643 12 H 2.794408 3.699236 2.518407 2.150605 3.062625 13 H 2.847617 3.851108 3.094103 2.135371 2.512096 14 H 3.494775 4.246045 3.726785 2.150159 2.483589 15 C 2.545546 2.827261 3.471386 3.050379 2.693273 16 H 2.727647 2.581914 3.748670 3.219237 2.717232 17 H 2.875827 3.335135 3.818207 2.823257 2.252506 18 H 3.482597 3.752084 4.289398 4.100140 3.748366 19 O 2.460863 3.368486 2.708383 3.097551 3.417491 20 O 2.839253 3.791070 2.497532 3.590469 4.250228 21 H 3.586759 4.433031 3.255076 4.481230 5.069794 22 O 2.415199 2.519423 2.713661 1.466533 2.039691 23 O 2.876712 2.463252 3.370878 2.298552 2.423562 11 12 13 14 15 11 C 0.000000 12 H 1.089605 0.000000 13 H 1.087105 1.760037 0.000000 14 H 1.088830 1.773862 1.773658 0.000000 15 C 3.872658 4.560268 3.505942 4.616191 0.000000 16 H 4.358268 5.064907 4.220642 5.013843 1.089302 17 H 3.403446 4.266852 2.943262 3.970117 1.088699 18 H 4.775755 5.423205 4.240737 5.533145 1.088890 19 O 3.117830 3.385225 2.468772 4.101415 2.304856 20 O 3.331158 3.122906 2.859692 4.373284 3.609998 21 H 4.274010 4.069256 3.717436 5.303761 3.986766 22 O 2.366898 2.643824 3.325096 2.579026 4.312376 23 O 3.537165 3.906740 4.380375 3.716307 4.454456 16 17 18 19 20 16 H 0.000000 17 H 1.768385 0.000000 18 H 1.770219 1.762581 0.000000 19 O 3.270952 2.486374 2.609694 0.000000 20 O 4.455003 3.842097 3.932828 1.423291 0.000000 21 H 4.864444 4.340015 4.064541 1.870276 0.961595 22 O 4.210687 4.156612 5.391888 4.466022 4.721800 23 O 4.030345 4.436585 5.523326 5.156471 5.573470 21 22 23 21 H 0.000000 22 O 5.628813 0.000000 23 O 6.409061 1.297526 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 2.093457 -0.813625 -1.820487 2 6 0 2.048841 -1.294107 -0.844337 3 1 0 1.675963 -2.308185 -0.984122 4 1 0 3.055849 -1.353812 -0.430651 5 6 0 1.136779 -0.525220 0.106197 6 6 0 -0.239226 -0.341168 -0.545825 7 1 0 -0.588748 -1.332308 -0.838352 8 1 0 -0.119475 0.245431 -1.457674 9 6 0 -1.327836 0.288088 0.310038 10 1 0 -1.441185 -0.244878 1.253591 11 6 0 -1.204325 1.777008 0.532530 12 1 0 -1.137190 2.302034 -0.419878 13 1 0 -0.297348 1.986011 1.094231 14 1 0 -2.063037 2.153746 1.085912 15 6 0 1.058471 -1.226735 1.457063 16 1 0 0.491700 -2.151771 1.358781 17 1 0 0.571306 -0.599050 2.201340 18 1 0 2.057537 -1.465680 1.818247 19 8 0 1.733666 0.736266 0.455514 20 8 0 1.878386 1.543185 -0.707969 21 1 0 2.826655 1.493701 -0.859627 22 8 0 -2.607275 0.104924 -0.382933 23 8 0 -2.999991 -1.131727 -0.376524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9288205 0.8501164 0.7265384 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 604.6009526984 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 = 604.5845535983 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.48D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007318 0.001529 0.001405 Ang= 0.87 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) = -537.186016219 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0058 = 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 -0.000087496 0.000001296 -0.000126987 2 6 -0.000088962 0.000095623 0.000213398 3 1 -0.000011324 -0.000031279 -0.000012517 4 1 0.000086835 0.000010799 0.000080273 5 6 -0.000443956 -0.000271775 0.000159529 6 6 -0.000011246 -0.000182317 -0.000126341 7 1 -0.000103779 -0.000025160 -0.000008632 8 1 0.000025405 -0.000016660 0.000027222 9 6 -0.000007770 -0.000154432 0.000171199 10 1 -0.000005330 -0.000071204 0.000017256 11 6 -0.000079209 -0.000114971 -0.000126036 12 1 0.000091794 0.000026583 -0.000005980 13 1 0.000144248 0.000014952 0.000044058 14 1 -0.000082498 -0.000023400 0.000008388 15 6 0.000128032 0.000003900 -0.000191012 16 1 -0.000023159 -0.000105187 -0.000014351 17 1 -0.000041112 0.000130324 -0.000027585 18 1 0.000058089 -0.000026407 -0.000000110 19 8 0.000131253 0.000112387 0.000076254 20 8 -0.000206592 0.000205025 -0.000074638 21 1 0.000380135 0.000138116 -0.000038248 22 8 0.000254772 0.001222062 -0.000156036 23 8 -0.000108129 -0.000938277 0.000110897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222062 RMS 0.000223945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924380 RMS 0.000155743 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.94D-05 DEPred=-6.55D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 9.9869D-01 3.6547D-01 Trust test= 9.08D-01 RLast= 1.22D-01 DXMaxT set to 5.94D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00211 0.00302 0.00316 0.00433 0.00513 Eigenvalues --- 0.00552 0.00655 0.01112 0.03419 0.03866 Eigenvalues --- 0.04523 0.04771 0.05017 0.05514 0.05529 Eigenvalues --- 0.05624 0.05641 0.05654 0.05680 0.05842 Eigenvalues --- 0.07383 0.08055 0.08959 0.12674 0.15250 Eigenvalues --- 0.15960 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.16154 0.16450 Eigenvalues --- 0.16856 0.17070 0.20920 0.23921 0.25391 Eigenvalues --- 0.26361 0.28391 0.29056 0.29871 0.30009 Eigenvalues --- 0.31268 0.33637 0.34091 0.34136 0.34165 Eigenvalues --- 0.34182 0.34213 0.34232 0.34256 0.34303 Eigenvalues --- 0.34338 0.34426 0.34789 0.35829 0.36679 Eigenvalues --- 0.41721 0.51880 0.58804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.76532802D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92060 0.06138 0.01801 Iteration 1 RMS(Cart)= 0.01277184 RMS(Int)= 0.00010024 Iteration 2 RMS(Cart)= 0.00011146 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 0.00011 -0.00014 0.00085 0.00071 2.05845 R2 2.05879 0.00003 -0.00012 0.00055 0.00044 2.05923 R3 2.06038 0.00011 -0.00011 0.00070 0.00060 2.06098 R4 2.88241 -0.00020 -0.00023 0.00026 0.00004 2.88245 R5 2.89837 -0.00012 -0.00008 -0.00013 -0.00021 2.89816 R6 2.88026 -0.00021 -0.00013 -0.00022 -0.00035 2.87991 R7 2.71861 0.00051 -0.00005 0.00126 0.00121 2.71982 R8 2.06153 0.00006 -0.00012 0.00066 0.00054 2.06207 R9 2.06137 -0.00003 -0.00013 0.00045 0.00032 2.06169 R10 2.87433 -0.00013 -0.00013 0.00010 -0.00003 2.87431 R11 2.05902 0.00005 -0.00016 0.00083 0.00067 2.05969 R12 2.85445 -0.00011 -0.00015 0.00024 0.00010 2.85455 R13 2.77135 -0.00014 -0.00003 -0.00048 -0.00051 2.77084 R14 2.05906 0.00002 -0.00011 0.00050 0.00039 2.05944 R15 2.05433 0.00015 -0.00011 0.00079 0.00067 2.05500 R16 2.05759 0.00006 -0.00012 0.00065 0.00053 2.05812 R17 2.05848 0.00010 -0.00010 0.00064 0.00054 2.05902 R18 2.05734 0.00007 -0.00014 0.00076 0.00062 2.05797 R19 2.05770 0.00006 -0.00011 0.00059 0.00048 2.05819 R20 2.68963 0.00031 0.00000 0.00039 0.00039 2.69002 R21 1.81715 0.00038 -0.00024 0.00162 0.00138 1.81853 R22 2.45197 0.00092 -0.00022 0.00209 0.00188 2.45384 A1 1.88570 -0.00003 0.00005 -0.00064 -0.00059 1.88511 A2 1.90334 0.00006 0.00003 0.00050 0.00053 1.90387 A3 1.93983 -0.00001 -0.00007 0.00023 0.00017 1.94000 A4 1.89001 0.00002 0.00003 0.00001 0.00004 1.89005 A5 1.92251 0.00001 -0.00009 0.00028 0.00019 1.92270 A6 1.92136 -0.00005 0.00005 -0.00039 -0.00034 1.92102 A7 1.90924 0.00000 -0.00002 0.00012 0.00010 1.90934 A8 1.92947 -0.00007 -0.00021 0.00040 0.00019 1.92966 A9 1.92329 0.00002 -0.00001 -0.00015 -0.00016 1.92314 A10 1.96700 0.00008 0.00002 0.00025 0.00026 1.96726 A11 1.95005 0.00000 0.00015 -0.00010 0.00005 1.95010 A12 1.78206 -0.00003 0.00007 -0.00055 -0.00048 1.78159 A13 1.86754 0.00021 -0.00007 0.00221 0.00214 1.86968 A14 1.89801 -0.00001 -0.00003 -0.00081 -0.00084 1.89717 A15 2.04040 -0.00028 0.00016 -0.00192 -0.00176 2.03864 A16 1.87506 -0.00004 0.00001 0.00028 0.00029 1.87535 A17 1.87281 0.00003 -0.00006 0.00073 0.00067 1.87348 A18 1.90335 0.00010 -0.00002 -0.00025 -0.00028 1.90307 A19 1.93838 0.00005 0.00007 0.00011 0.00018 1.93857 A20 2.01767 -0.00012 -0.00003 -0.00045 -0.00048 2.01719 A21 1.88267 -0.00001 0.00012 -0.00113 -0.00101 1.88166 A22 1.94240 0.00004 -0.00005 0.00064 0.00060 1.94299 A23 1.83107 0.00001 -0.00017 0.00140 0.00123 1.83230 A24 1.83801 0.00003 0.00005 -0.00050 -0.00045 1.83756 A25 1.92970 0.00005 -0.00012 0.00076 0.00064 1.93034 A26 1.91116 -0.00003 0.00005 -0.00047 -0.00042 1.91075 A27 1.92990 -0.00007 0.00000 -0.00028 -0.00029 1.92961 A28 1.88346 -0.00004 0.00005 -0.00066 -0.00061 1.88284 A29 1.90299 0.00003 0.00002 0.00027 0.00029 1.90328 A30 1.90589 0.00005 0.00000 0.00039 0.00038 1.90627 A31 1.91518 0.00004 0.00002 0.00014 0.00017 1.91535 A32 1.94286 -0.00017 0.00005 -0.00129 -0.00124 1.94161 A33 1.92607 0.00001 -0.00010 0.00047 0.00037 1.92644 A34 1.89490 0.00007 0.00002 0.00034 0.00036 1.89526 A35 1.89754 -0.00002 0.00001 -0.00001 -0.00001 1.89754 A36 1.88632 0.00007 0.00000 0.00038 0.00038 1.88670 A37 1.91859 0.00067 0.00033 0.00086 0.00119 1.91979 A38 1.77218 0.00014 0.00014 0.00026 0.00040 1.77257 A39 1.96141 -0.00055 0.00015 -0.00278 -0.00263 1.95878 D1 0.94257 -0.00006 0.00029 -0.00739 -0.00709 0.93547 D2 3.11851 -0.00001 0.00016 -0.00672 -0.00656 3.11195 D3 -1.20783 -0.00007 0.00013 -0.00725 -0.00712 -1.21495 D4 -1.14683 -0.00002 0.00033 -0.00692 -0.00659 -1.15342 D5 1.02912 0.00003 0.00020 -0.00625 -0.00606 1.02306 D6 2.98596 -0.00003 0.00016 -0.00678 -0.00661 2.97935 D7 3.05333 -0.00002 0.00032 -0.00687 -0.00655 3.04678 D8 -1.05391 0.00003 0.00019 -0.00620 -0.00601 -1.05992 D9 0.90293 -0.00003 0.00016 -0.00672 -0.00657 0.89636 D10 0.94195 0.00001 0.00215 -0.00741 -0.00525 0.93670 D11 -1.07847 -0.00005 0.00220 -0.00849 -0.00629 -1.08476 D12 3.04093 0.00003 0.00213 -0.00602 -0.00390 3.03703 D13 -1.21197 0.00005 0.00242 -0.00818 -0.00576 -1.21772 D14 3.05080 -0.00002 0.00247 -0.00926 -0.00679 3.04400 D15 0.88701 0.00007 0.00240 -0.00679 -0.00440 0.88261 D16 3.07641 0.00004 0.00222 -0.00758 -0.00535 3.07106 D17 1.05599 -0.00003 0.00227 -0.00866 -0.00639 1.04960 D18 -1.10780 0.00005 0.00220 -0.00619 -0.00400 -1.11179 D19 -1.23349 -0.00001 -0.00008 0.00084 0.00077 -1.23272 D20 2.95167 -0.00001 -0.00015 0.00115 0.00100 2.95267 D21 0.85719 0.00000 -0.00011 0.00121 0.00110 0.85828 D22 0.90915 -0.00001 -0.00024 0.00146 0.00122 0.91037 D23 -1.18888 -0.00001 -0.00031 0.00177 0.00146 -1.18742 D24 2.99983 0.00001 -0.00028 0.00183 0.00155 3.00138 D25 3.00373 0.00001 -0.00001 0.00113 0.00112 3.00485 D26 0.90570 0.00001 -0.00009 0.00144 0.00136 0.90706 D27 -1.18878 0.00002 -0.00005 0.00150 0.00145 -1.18733 D28 1.09760 0.00001 -0.00004 -0.00207 -0.00211 1.09549 D29 -1.02879 0.00000 -0.00011 -0.00205 -0.00215 -1.03094 D30 -3.13519 -0.00007 -0.00024 -0.00196 -0.00221 -3.13739 D31 -0.93205 -0.00012 0.00058 -0.01603 -0.01544 -0.94750 D32 1.30241 -0.00012 0.00055 -0.01541 -0.01485 1.28755 D33 -2.92958 -0.00016 0.00068 -0.01712 -0.01644 -2.94602 D34 1.16413 -0.00001 0.00055 -0.01386 -0.01331 1.15082 D35 -2.88460 -0.00001 0.00052 -0.01324 -0.01272 -2.89731 D36 -0.83340 -0.00004 0.00065 -0.01495 -0.01430 -0.84770 D37 -3.09312 0.00002 0.00051 -0.01327 -0.01275 -3.10587 D38 -0.85866 0.00002 0.00048 -0.01265 -0.01216 -0.87082 D39 1.19254 -0.00002 0.00061 -0.01436 -0.01375 1.17879 D40 0.95401 -0.00006 0.00050 -0.00666 -0.00616 0.94784 D41 -1.11902 -0.00002 0.00048 -0.00602 -0.00554 -1.12456 D42 3.06332 -0.00003 0.00045 -0.00601 -0.00556 3.05775 D43 -3.09671 -0.00005 0.00053 -0.00631 -0.00578 -3.10249 D44 1.11345 -0.00002 0.00051 -0.00566 -0.00515 1.10830 D45 -0.98740 -0.00003 0.00048 -0.00566 -0.00518 -0.99258 D46 -1.12198 0.00000 0.00034 -0.00464 -0.00430 -1.12628 D47 3.08819 0.00003 0.00031 -0.00399 -0.00368 3.08451 D48 0.98734 0.00002 0.00028 -0.00399 -0.00370 0.98363 D49 1.23292 0.00008 0.00030 0.00212 0.00242 1.23534 D50 -0.83466 0.00002 0.00025 0.00182 0.00206 -0.83259 D51 -2.88626 -0.00004 0.00036 0.00068 0.00104 -2.88522 D52 -1.85419 -0.00024 -0.00279 -0.02842 -0.03121 -1.88540 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.039148 0.001800 NO RMS Displacement 0.012783 0.001200 NO Predicted change in Energy=-1.195001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.111294 -0.745986 -1.848544 2 6 0 2.066286 -1.249772 -0.883808 3 1 0 1.704953 -2.264284 -1.050057 4 1 0 3.071603 -1.308776 -0.465104 5 6 0 1.140685 -0.513184 0.079168 6 6 0 -0.230417 -0.319489 -0.580089 7 1 0 -0.570583 -1.302766 -0.908976 8 1 0 -0.106204 0.298460 -1.470589 9 6 0 -1.330403 0.274368 0.286433 10 1 0 -1.457930 -0.298393 1.204937 11 6 0 -1.208276 1.752421 0.573207 12 1 0 -1.120988 2.317143 -0.354778 13 1 0 -0.311544 1.934919 1.160691 14 1 0 -2.077149 2.107960 1.125302 15 6 0 1.054971 -1.251718 1.409486 16 1 0 0.495820 -2.178003 1.280841 17 1 0 0.555784 -0.646939 2.165158 18 1 0 2.052443 -1.493278 1.774092 19 8 0 1.726738 0.742257 0.468911 20 8 0 1.880208 1.582235 -0.670048 21 1 0 2.834257 1.565521 -0.794859 22 8 0 -2.598908 0.123823 -0.433399 23 8 0 -2.992093 -1.112760 -0.482565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089285 0.000000 3 H 1.762930 1.089695 0.000000 4 H 1.775621 1.090622 1.767172 0.000000 5 C 2.170795 1.525327 2.158680 2.158157 0.000000 6 C 2.697126 2.496501 2.783659 3.448948 1.533642 7 H 2.895730 2.637521 2.474365 3.669138 2.127982 8 H 2.480124 2.731492 3.166195 3.700360 2.148312 9 C 4.176665 3.902558 4.176643 4.738017 2.601821 10 H 4.718415 4.205719 4.353568 4.932197 2.840121 11 C 4.808998 4.675340 5.220710 5.363430 3.300705 12 H 4.696994 4.812637 5.427599 5.544121 3.648866 13 H 4.702435 4.469486 5.156256 4.960892 3.044974 14 H 5.876378 5.699029 6.176811 6.380683 4.280099 15 C 3.462129 2.506383 2.738087 2.753933 1.523983 16 H 3.801773 2.830845 2.627268 3.230873 2.152091 17 H 4.305720 3.455607 3.778095 3.699412 2.170566 18 H 3.699378 2.669067 2.948053 2.467129 2.159781 19 O 2.780890 2.431732 3.368535 2.624458 1.439267 20 O 2.619708 2.846152 3.869216 3.133587 2.344994 21 H 2.641211 2.919515 4.000983 2.902871 2.820129 22 O 4.994518 4.884022 4.960498 5.848764 3.827932 23 O 5.295750 5.076117 4.869321 6.066888 4.213655 6 7 8 9 10 6 C 0.000000 7 H 1.091199 0.000000 8 H 1.090999 1.759256 0.000000 9 C 1.521018 2.119831 2.141581 0.000000 10 H 2.166460 2.502954 3.056441 1.089939 0.000000 11 C 2.564978 3.455096 2.739648 1.510561 2.160381 12 H 2.792080 3.703218 2.519902 2.151264 3.063864 13 H 2.849430 3.851393 3.105447 2.135376 2.510745 14 H 3.494465 4.247479 3.727944 2.150207 2.486022 15 C 2.545522 2.832013 3.470765 3.046341 2.695429 16 H 2.728472 2.588157 3.750423 3.215286 2.712164 17 H 2.874321 3.339029 3.814534 2.817111 2.257997 18 H 3.483016 3.757049 4.289293 4.096505 3.751587 19 O 2.461333 3.370219 2.705235 3.098117 3.430276 20 O 2.842425 3.792980 2.496954 3.596303 4.265617 21 H 3.604389 4.453430 3.272365 4.492290 5.088833 22 O 2.414082 2.524962 2.705519 1.466263 2.040648 23 O 2.875003 2.466097 3.360965 2.297105 2.421676 11 12 13 14 15 11 C 0.000000 12 H 1.089810 0.000000 13 H 1.087461 1.760097 0.000000 14 H 1.089108 1.774440 1.774417 0.000000 15 C 3.853115 4.536981 3.476193 4.601996 0.000000 16 H 4.341995 5.049323 4.193137 5.001384 1.089589 17 H 3.376854 4.236440 2.902964 3.950077 1.089030 18 H 4.754889 5.396486 4.209184 5.517551 1.089146 19 O 3.105739 3.356826 2.460812 4.094576 2.304753 20 O 3.333673 3.105908 2.877459 4.377253 3.610646 21 H 4.271839 4.050009 3.722458 5.301242 3.995226 22 O 2.366315 2.645955 3.324639 2.576544 4.317311 23 O 3.536371 3.909168 4.378810 3.714215 4.469663 16 17 18 19 20 16 H 0.000000 17 H 1.769116 0.000000 18 H 1.770656 1.763296 0.000000 19 O 3.271438 2.485609 2.609060 0.000000 20 O 4.456668 3.842097 3.932208 1.423497 0.000000 21 H 4.877581 4.341443 4.070257 1.871224 0.962324 22 O 4.220707 4.159166 5.396583 4.461820 4.716508 23 O 4.050911 4.451388 5.539372 5.158852 5.571127 21 22 23 21 H 0.000000 22 O 5.632800 0.000000 23 O 6.420052 1.298518 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 2.083308 -0.834156 -1.820550 2 6 0 2.046986 -1.301630 -0.837346 3 1 0 1.678968 -2.319725 -0.961763 4 1 0 3.056750 -1.350273 -0.428119 5 6 0 1.135994 -0.525120 0.108036 6 6 0 -0.241648 -0.348901 -0.542429 7 1 0 -0.590219 -1.341916 -0.830759 8 1 0 -0.124735 0.234996 -1.456582 9 6 0 -1.328795 0.282305 0.313835 10 1 0 -1.448486 -0.255382 1.254331 11 6 0 -1.196385 1.769314 0.544194 12 1 0 -1.117077 2.298825 -0.405024 13 1 0 -0.292118 1.968815 1.114344 14 1 0 -2.057173 2.149533 1.092497 15 6 0 1.062052 -1.213429 1.465714 16 1 0 0.497081 -2.140947 1.377834 17 1 0 0.574439 -0.578513 2.204023 18 1 0 2.062487 -1.446463 1.827743 19 8 0 1.732421 0.740853 0.444306 20 8 0 1.876790 1.537273 -0.726684 21 1 0 2.829254 1.511027 -0.861552 22 8 0 -2.606174 0.111752 -0.385551 23 8 0 -3.005750 -1.123759 -0.384377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9301139 0.8489397 0.7275044 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 604.6140988920 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 = 604.5976904821 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001666 -0.000400 0.000417 Ang= 0.20 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) = -537.186025860 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0058 = 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 0.000009498 -0.000013931 0.000190433 2 6 0.000015596 0.000081236 -0.000004112 3 1 -0.000004763 0.000078823 0.000072263 4 1 -0.000105455 0.000023385 -0.000052932 5 6 0.000037059 -0.000214877 -0.000207647 6 6 0.000069554 0.000001397 0.000028998 7 1 0.000032684 0.000142876 0.000067943 8 1 -0.000024797 -0.000080735 0.000075625 9 6 -0.000101847 0.000179199 -0.000073473 10 1 -0.000048868 0.000070494 -0.000198042 11 6 0.000035556 0.000054676 0.000139179 12 1 0.000058650 -0.000086140 0.000110210 13 1 -0.000093762 0.000052823 -0.000077460 14 1 0.000067975 -0.000076379 -0.000073768 15 6 0.000052085 0.000044759 0.000025304 16 1 0.000058554 0.000074149 0.000005682 17 1 0.000059565 -0.000066429 -0.000070889 18 1 -0.000099435 0.000023931 -0.000067701 19 8 0.000156083 -0.000130418 0.000213111 20 8 0.000257584 0.000158096 -0.000320292 21 1 -0.000431585 -0.000146504 0.000147939 22 8 0.000180440 -0.000001073 0.000100602 23 8 -0.000180369 -0.000169360 -0.000030971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431585 RMS 0.000122577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445100 RMS 0.000099556 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.64D-06 DEPred=-1.20D-05 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 9.9869D-01 1.8275D-01 Trust test= 8.07D-01 RLast= 6.09D-02 DXMaxT set to 5.94D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.00301 0.00317 0.00421 0.00509 Eigenvalues --- 0.00566 0.00720 0.01156 0.03397 0.03867 Eigenvalues --- 0.04503 0.04773 0.05157 0.05524 0.05538 Eigenvalues --- 0.05623 0.05654 0.05665 0.05710 0.05835 Eigenvalues --- 0.07454 0.08056 0.08933 0.12619 0.15715 Eigenvalues --- 0.15776 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16109 0.16180 0.16449 Eigenvalues --- 0.16864 0.17038 0.21172 0.24782 0.25405 Eigenvalues --- 0.28069 0.28556 0.29028 0.29870 0.30090 Eigenvalues --- 0.31694 0.34043 0.34126 0.34151 0.34171 Eigenvalues --- 0.34207 0.34224 0.34234 0.34269 0.34319 Eigenvalues --- 0.34375 0.34703 0.34945 0.36267 0.38026 Eigenvalues --- 0.41938 0.54668 0.57330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.05464370D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83499 0.20231 -0.00821 -0.02910 Iteration 1 RMS(Cart)= 0.00670088 RMS(Int)= 0.00002112 Iteration 2 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05845 -0.00017 -0.00003 -0.00016 -0.00019 2.05826 R2 2.05923 -0.00008 0.00000 -0.00007 -0.00007 2.05916 R3 2.06098 -0.00012 -0.00003 -0.00007 -0.00010 2.06088 R4 2.88245 -0.00026 0.00019 -0.00080 -0.00061 2.88184 R5 2.89816 -0.00001 0.00011 -0.00004 0.00008 2.89824 R6 2.87991 -0.00014 0.00018 -0.00056 -0.00039 2.87952 R7 2.71982 -0.00010 -0.00020 0.00032 0.00013 2.71995 R8 2.06207 -0.00016 -0.00001 -0.00020 -0.00022 2.06185 R9 2.06169 -0.00011 0.00003 -0.00018 -0.00015 2.06154 R10 2.87431 0.00001 0.00009 0.00007 0.00016 2.87447 R11 2.05969 -0.00020 -0.00001 -0.00023 -0.00025 2.05944 R12 2.85455 -0.00003 0.00010 -0.00006 0.00004 2.85459 R13 2.77084 -0.00002 0.00008 -0.00032 -0.00024 2.77060 R14 2.05944 -0.00013 0.00001 -0.00020 -0.00020 2.05925 R15 2.05500 -0.00011 -0.00002 -0.00007 -0.00009 2.05491 R16 2.05812 -0.00012 -0.00001 -0.00010 -0.00011 2.05801 R17 2.05902 -0.00009 -0.00003 -0.00004 -0.00007 2.05896 R18 2.05797 -0.00011 -0.00001 -0.00007 -0.00008 2.05789 R19 2.05819 -0.00012 -0.00001 -0.00012 -0.00013 2.05806 R20 2.69002 0.00013 -0.00019 0.00039 0.00020 2.69022 R21 1.81853 -0.00045 -0.00008 -0.00020 -0.00028 1.81825 R22 2.45384 0.00022 -0.00024 0.00095 0.00071 2.45456 A1 1.88511 0.00008 0.00004 0.00029 0.00033 1.88544 A2 1.90387 0.00000 -0.00012 0.00012 0.00000 1.90387 A3 1.94000 -0.00006 0.00003 -0.00023 -0.00020 1.93980 A4 1.89005 0.00003 -0.00004 0.00018 0.00014 1.89019 A5 1.92270 -0.00007 0.00004 -0.00022 -0.00018 1.92252 A6 1.92102 0.00001 0.00004 -0.00011 -0.00008 1.92094 A7 1.90934 0.00001 -0.00001 0.00003 0.00002 1.90936 A8 1.92966 -0.00004 0.00010 -0.00022 -0.00012 1.92954 A9 1.92314 -0.00003 0.00008 -0.00088 -0.00079 1.92234 A10 1.96726 0.00008 0.00000 0.00078 0.00079 1.96805 A11 1.95010 -0.00002 -0.00022 0.00030 0.00008 1.95018 A12 1.78159 0.00001 0.00004 -0.00006 -0.00002 1.78157 A13 1.86968 -0.00006 -0.00022 0.00051 0.00029 1.86997 A14 1.89717 -0.00010 0.00006 -0.00051 -0.00045 1.89673 A15 2.03864 0.00031 0.00018 0.00083 0.00101 2.03965 A16 1.87535 0.00004 -0.00005 -0.00020 -0.00025 1.87510 A17 1.87348 -0.00010 0.00003 -0.00038 -0.00036 1.87312 A18 1.90307 -0.00009 -0.00002 -0.00029 -0.00032 1.90276 A19 1.93857 0.00002 -0.00009 0.00013 0.00003 1.93860 A20 2.01719 0.00002 -0.00002 0.00044 0.00041 2.01760 A21 1.88166 -0.00003 0.00020 -0.00047 -0.00027 1.88140 A22 1.94299 -0.00003 -0.00012 0.00009 -0.00003 1.94296 A23 1.83230 -0.00005 -0.00007 -0.00051 -0.00058 1.83172 A24 1.83756 0.00006 0.00014 0.00020 0.00033 1.83789 A25 1.93034 -0.00003 -0.00003 0.00002 -0.00001 1.93033 A26 1.91075 0.00011 0.00004 0.00051 0.00055 1.91129 A27 1.92961 -0.00007 0.00008 -0.00048 -0.00040 1.92921 A28 1.88284 -0.00006 0.00005 -0.00060 -0.00055 1.88229 A29 1.90328 0.00005 -0.00006 0.00031 0.00024 1.90352 A30 1.90627 0.00000 -0.00008 0.00024 0.00017 1.90644 A31 1.91535 0.00000 -0.00002 0.00009 0.00006 1.91541 A32 1.94161 0.00003 0.00018 -0.00034 -0.00016 1.94146 A33 1.92644 -0.00004 0.00001 -0.00013 -0.00012 1.92632 A34 1.89526 0.00000 -0.00008 0.00026 0.00018 1.89545 A35 1.89754 0.00001 -0.00001 -0.00009 -0.00010 1.89744 A36 1.88670 0.00001 -0.00009 0.00022 0.00013 1.88683 A37 1.91979 -0.00035 -0.00030 -0.00025 -0.00055 1.91924 A38 1.77257 -0.00030 0.00000 -0.00106 -0.00105 1.77152 A39 1.95878 0.00028 0.00048 -0.00006 0.00042 1.95920 D1 0.93547 -0.00002 0.00076 -0.00205 -0.00129 0.93418 D2 3.11195 0.00005 0.00083 -0.00119 -0.00036 3.11159 D3 -1.21495 0.00002 0.00098 -0.00187 -0.00089 -1.21583 D4 -1.15342 -0.00004 0.00066 -0.00212 -0.00146 -1.15488 D5 1.02306 0.00003 0.00073 -0.00126 -0.00053 1.02253 D6 2.97935 0.00000 0.00089 -0.00194 -0.00106 2.97829 D7 3.04678 -0.00004 0.00066 -0.00213 -0.00147 3.04531 D8 -1.05992 0.00003 0.00073 -0.00127 -0.00054 -1.06046 D9 0.89636 0.00000 0.00088 -0.00195 -0.00107 0.89530 D10 0.93670 0.00000 0.00077 -0.00310 -0.00233 0.93437 D11 -1.08476 0.00004 0.00091 -0.00288 -0.00196 -1.08672 D12 3.03703 0.00002 0.00076 -0.00267 -0.00191 3.03512 D13 -1.21772 0.00000 0.00064 -0.00338 -0.00274 -1.22047 D14 3.04400 0.00004 0.00078 -0.00316 -0.00237 3.04163 D15 0.88261 0.00002 0.00063 -0.00295 -0.00232 0.88029 D16 3.07106 -0.00005 0.00073 -0.00399 -0.00326 3.06779 D17 1.04960 -0.00001 0.00087 -0.00376 -0.00290 1.04671 D18 -1.11179 -0.00003 0.00071 -0.00356 -0.00285 -1.11464 D19 -1.23272 -0.00002 -0.00027 -0.00029 -0.00056 -1.23328 D20 2.95267 -0.00003 -0.00028 -0.00045 -0.00073 2.95194 D21 0.85828 -0.00004 -0.00029 -0.00042 -0.00072 0.85757 D22 0.91037 0.00001 -0.00020 0.00015 -0.00005 0.91032 D23 -1.18742 0.00000 -0.00021 -0.00002 -0.00023 -1.18764 D24 3.00138 0.00000 -0.00022 0.00001 -0.00021 3.00117 D25 3.00485 0.00003 -0.00043 0.00085 0.00042 3.00527 D26 0.90706 0.00002 -0.00044 0.00069 0.00025 0.90730 D27 -1.18733 0.00001 -0.00045 0.00072 0.00026 -1.18707 D28 1.09549 0.00005 0.00083 0.00100 0.00183 1.09732 D29 -1.03094 0.00008 0.00093 0.00136 0.00229 -1.02865 D30 -3.13739 -0.00001 0.00101 0.00033 0.00133 -3.13606 D31 -0.94750 -0.00004 0.00147 -0.00911 -0.00764 -0.95514 D32 1.28755 -0.00005 0.00119 -0.00849 -0.00730 1.28026 D33 -2.94602 0.00002 0.00149 -0.00831 -0.00681 -2.95283 D34 1.15082 -0.00001 0.00133 -0.00820 -0.00687 1.14395 D35 -2.89731 -0.00001 0.00105 -0.00758 -0.00653 -2.90384 D36 -0.84770 0.00006 0.00135 -0.00740 -0.00605 -0.85375 D37 -3.10587 -0.00006 0.00127 -0.00880 -0.00753 -3.11340 D38 -0.87082 -0.00006 0.00099 -0.00818 -0.00718 -0.87801 D39 1.17879 0.00001 0.00129 -0.00799 -0.00670 1.17209 D40 0.94784 -0.00002 0.00087 -0.00502 -0.00415 0.94369 D41 -1.12456 0.00000 0.00081 -0.00461 -0.00381 -1.12836 D42 3.05775 -0.00002 0.00083 -0.00494 -0.00411 3.05364 D43 -3.10249 0.00000 0.00061 -0.00438 -0.00377 -3.10626 D44 1.10830 0.00002 0.00054 -0.00397 -0.00343 1.10487 D45 -0.99258 0.00000 0.00056 -0.00430 -0.00374 -0.99632 D46 -1.12628 -0.00004 0.00054 -0.00483 -0.00429 -1.13056 D47 3.08451 -0.00002 0.00048 -0.00442 -0.00394 3.08056 D48 0.98363 -0.00004 0.00050 -0.00475 -0.00425 0.97938 D49 1.23534 0.00001 -0.00050 0.00516 0.00466 1.24000 D50 -0.83259 0.00003 -0.00045 0.00550 0.00505 -0.82755 D51 -2.88522 0.00006 -0.00034 0.00554 0.00519 -2.88003 D52 -1.88540 0.00012 0.00770 0.00315 0.01084 -1.87456 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.027008 0.001800 NO RMS Displacement 0.006703 0.001200 NO Predicted change in Energy=-3.049163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.110355 -0.748460 -1.848185 2 6 0 2.066692 -1.249903 -0.882281 3 1 0 1.706327 -2.265228 -1.045403 4 1 0 3.072323 -1.306509 -0.464136 5 6 0 1.141116 -0.512008 0.079209 6 6 0 -0.230122 -0.319879 -0.580319 7 1 0 -0.569183 -1.303263 -0.909647 8 1 0 -0.105976 0.298157 -1.470668 9 6 0 -1.331949 0.272778 0.284834 10 1 0 -1.464921 -0.304251 1.199732 11 6 0 -1.207419 1.749058 0.579714 12 1 0 -1.110828 2.317875 -0.344720 13 1 0 -0.314867 1.926451 1.174983 14 1 0 -2.079697 2.104327 1.126473 15 6 0 1.056840 -1.247497 1.411070 16 1 0 0.498012 -2.174296 1.285037 17 1 0 0.558171 -0.641073 2.165704 18 1 0 2.054704 -1.487875 1.775180 19 8 0 1.727514 0.744383 0.465604 20 8 0 1.877830 1.582039 -0.675617 21 1 0 2.830523 1.556794 -0.807968 22 8 0 -2.597809 0.128527 -0.440663 23 8 0 -2.997090 -1.106388 -0.492524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089184 0.000000 3 H 1.763032 1.089659 0.000000 4 H 1.775498 1.090570 1.767189 0.000000 5 C 2.170295 1.525006 2.158239 2.157780 0.000000 6 C 2.696108 2.496293 2.783976 3.448634 1.533683 7 H 2.892850 2.636557 2.474217 3.668658 2.128155 8 H 2.479929 2.731881 3.168002 3.699952 2.147958 9 C 4.176381 3.902753 4.176378 4.738430 2.602733 10 H 4.719079 4.207294 4.352341 4.935540 2.844321 11 C 4.810397 4.674506 5.219714 5.361185 3.298263 12 H 4.694554 4.807770 5.425141 5.536170 3.641319 13 H 4.709182 4.471396 5.156114 4.961028 3.044124 14 H 5.877373 5.698991 6.176086 6.380215 4.279674 15 C 3.461456 2.505847 2.737128 2.753552 1.523779 16 H 3.801281 2.830641 2.626641 3.231058 2.151930 17 H 4.304894 3.454928 3.777215 3.698625 2.170241 18 H 3.698460 2.668122 2.946410 2.466369 2.159463 19 O 2.780066 2.430847 3.367692 2.622801 1.439335 20 O 2.619200 2.845747 3.868801 3.132930 2.344685 21 H 2.629618 2.909727 3.990996 2.893993 2.814449 22 O 4.991697 4.883920 4.961992 5.848955 3.828853 23 O 5.296406 5.080786 4.875522 6.072777 4.219586 6 7 8 9 10 6 C 0.000000 7 H 1.091084 0.000000 8 H 1.090918 1.758935 0.000000 9 C 1.521104 2.119553 2.141365 0.000000 10 H 2.166461 2.499970 3.056249 1.089808 0.000000 11 C 2.565402 3.455750 2.742692 1.510584 2.160280 12 H 2.790860 3.704749 2.521260 2.151198 3.063700 13 H 2.852064 3.852456 3.113591 2.135756 2.509834 14 H 3.494402 4.247248 3.728668 2.149896 2.486879 15 C 2.546052 2.834218 3.470677 3.047287 2.700677 16 H 2.729211 2.591186 3.751231 3.215173 2.712462 17 H 2.874929 3.341737 3.813980 2.818750 2.267036 18 H 3.483248 3.758611 4.288820 4.097615 3.757641 19 O 2.461493 3.370310 2.703692 3.100872 3.439508 20 O 2.840746 3.790464 2.493180 3.597126 4.271886 21 H 3.597399 4.443903 3.262877 4.491001 5.093642 22 O 2.413818 2.526914 2.701651 1.466137 2.040007 23 O 2.877918 2.471332 3.359769 2.297624 2.419647 11 12 13 14 15 11 C 0.000000 12 H 1.089707 0.000000 13 H 1.087411 1.759620 0.000000 14 H 1.089050 1.774463 1.774434 0.000000 15 C 3.846734 4.526971 3.465727 4.599303 0.000000 16 H 4.335745 5.042229 4.181986 4.997634 1.089554 17 H 3.368293 4.224117 2.887196 3.946590 1.088987 18 H 4.748507 5.385007 4.199134 5.515252 1.089077 19 O 3.104227 3.344949 2.464107 4.096468 2.304625 20 O 3.335044 3.095646 2.889855 4.379764 3.610342 21 H 4.274062 4.040804 3.736606 5.305857 3.991758 22 O 2.366532 2.648313 3.324856 2.574518 4.321900 23 O 3.536409 3.912213 4.378699 3.710991 4.480840 16 17 18 19 20 16 H 0.000000 17 H 1.769170 0.000000 18 H 1.770509 1.763291 0.000000 19 O 3.271366 2.485397 2.608644 0.000000 20 O 4.456245 3.841463 3.932184 1.423604 0.000000 21 H 4.872608 4.340154 4.067501 1.870461 0.962174 22 O 4.226718 4.164810 5.400796 4.461953 4.711608 23 O 4.063974 4.463471 5.550552 5.163840 5.570099 21 22 23 21 H 0.000000 22 O 5.625092 0.000000 23 O 6.415069 1.298896 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 2.081185 -0.838702 -1.819547 2 6 0 2.047788 -1.302368 -0.834549 3 1 0 1.681436 -2.321634 -0.953870 4 1 0 3.058399 -1.347229 -0.427121 5 6 0 1.137328 -0.523933 0.109244 6 6 0 -0.241382 -0.351349 -0.540029 7 1 0 -0.588410 -1.345195 -0.826918 8 1 0 -0.126099 0.231380 -1.455037 9 6 0 -1.329862 0.279019 0.315310 10 1 0 -1.453499 -0.261750 1.253375 11 6 0 -1.195862 1.765002 0.551445 12 1 0 -1.108754 2.297357 -0.395377 13 1 0 -0.295168 1.961283 1.128236 14 1 0 -2.059764 2.144889 1.094943 15 6 0 1.067039 -1.207193 1.469435 16 1 0 0.503055 -2.135702 1.386235 17 1 0 0.580319 -0.569970 2.206282 18 1 0 2.068483 -1.437736 1.830056 19 8 0 1.733457 0.743830 0.439534 20 8 0 1.872590 1.536234 -0.734939 21 1 0 2.823428 1.501736 -0.878103 22 8 0 -2.605349 0.112474 -0.388218 23 8 0 -3.010062 -1.121762 -0.387414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309674 0.8477916 0.7276496 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 604.5901583476 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 = 604.5737374609 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000637 -0.000309 -0.000217 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186029059 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0058 = 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 0.000010216 -0.000033534 0.000089510 2 6 0.000015190 -0.000027101 -0.000055719 3 1 0.000022310 0.000057492 0.000016338 4 1 -0.000073634 0.000002094 -0.000034248 5 6 -0.000012757 -0.000091322 -0.000090822 6 6 0.000020466 0.000018722 0.000070028 7 1 0.000018981 0.000047254 0.000040050 8 1 -0.000027169 -0.000051411 0.000047403 9 6 -0.000036271 0.000080309 0.000005797 10 1 0.000036834 0.000021000 -0.000069245 11 6 0.000016975 0.000014919 0.000052828 12 1 0.000030043 -0.000034847 0.000060880 13 1 -0.000063811 0.000018369 -0.000047417 14 1 0.000058171 -0.000048902 -0.000041729 15 6 -0.000047738 0.000023511 0.000037169 16 1 0.000041053 0.000051073 0.000013885 17 1 0.000004139 -0.000053484 -0.000044199 18 1 -0.000064141 0.000019612 -0.000032748 19 8 -0.000039890 -0.000049660 0.000055587 20 8 0.000293323 0.000065981 -0.000095985 21 1 -0.000262369 0.000024034 0.000021353 22 8 0.000021310 -0.000208236 -0.000003425 23 8 0.000038768 0.000154126 0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293323 RMS 0.000072106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263871 RMS 0.000047826 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 2 3 4 5 6 7 DE= -3.20D-06 DEPred=-3.05D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 9.9869D-01 8.7890D-02 Trust test= 1.05D+00 RLast= 2.93D-02 DXMaxT set to 5.94D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00300 0.00316 0.00409 0.00505 Eigenvalues --- 0.00569 0.00730 0.01138 0.03455 0.03873 Eigenvalues --- 0.04510 0.04772 0.05134 0.05525 0.05536 Eigenvalues --- 0.05633 0.05655 0.05675 0.05772 0.05830 Eigenvalues --- 0.07710 0.08129 0.08941 0.12666 0.15614 Eigenvalues --- 0.15830 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16068 0.16112 0.16346 0.16452 Eigenvalues --- 0.16915 0.17161 0.21619 0.24725 0.25476 Eigenvalues --- 0.27649 0.28845 0.29026 0.29901 0.30598 Eigenvalues --- 0.32672 0.34076 0.34119 0.34150 0.34168 Eigenvalues --- 0.34211 0.34223 0.34234 0.34269 0.34320 Eigenvalues --- 0.34376 0.34740 0.35112 0.35931 0.36519 Eigenvalues --- 0.42486 0.53665 0.59860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.50308688D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07358 -0.07337 -0.03006 0.01902 0.01083 Iteration 1 RMS(Cart)= 0.00271419 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05826 -0.00009 -0.00007 -0.00019 -0.00026 2.05800 R2 2.05916 -0.00006 -0.00005 -0.00011 -0.00016 2.05899 R3 2.06088 -0.00008 -0.00005 -0.00017 -0.00022 2.06066 R4 2.88184 -0.00003 -0.00015 0.00004 -0.00010 2.88174 R5 2.89824 -0.00015 -0.00003 -0.00047 -0.00051 2.89773 R6 2.87952 -0.00004 -0.00009 -0.00008 -0.00017 2.87936 R7 2.71995 0.00003 0.00000 0.00014 0.00014 2.72009 R8 2.06185 -0.00006 -0.00007 -0.00011 -0.00017 2.06168 R9 2.06154 -0.00007 -0.00006 -0.00013 -0.00019 2.06134 R10 2.87447 -0.00010 -0.00004 -0.00022 -0.00026 2.87421 R11 2.05944 -0.00007 -0.00008 -0.00011 -0.00020 2.05924 R12 2.85459 -0.00004 -0.00006 -0.00001 -0.00007 2.85451 R13 2.77060 -0.00005 -0.00003 -0.00020 -0.00022 2.77037 R14 2.05925 -0.00007 -0.00006 -0.00014 -0.00020 2.05905 R15 2.05491 -0.00008 -0.00006 -0.00014 -0.00019 2.05471 R16 2.05801 -0.00008 -0.00006 -0.00016 -0.00022 2.05778 R17 2.05896 -0.00007 -0.00004 -0.00013 -0.00017 2.05879 R18 2.05789 -0.00006 -0.00006 -0.00008 -0.00014 2.05775 R19 2.05806 -0.00007 -0.00005 -0.00015 -0.00020 2.05786 R20 2.69022 0.00012 0.00004 0.00025 0.00029 2.69051 R21 1.81825 -0.00026 -0.00012 -0.00035 -0.00047 1.81778 R22 2.45456 -0.00016 -0.00002 -0.00003 -0.00005 2.45451 A1 1.88544 0.00001 0.00005 0.00010 0.00015 1.88559 A2 1.90387 -0.00001 0.00001 -0.00012 -0.00011 1.90377 A3 1.93980 0.00000 -0.00004 0.00005 0.00001 1.93981 A4 1.89019 0.00000 0.00002 -0.00004 -0.00002 1.89017 A5 1.92252 0.00000 -0.00005 0.00009 0.00004 1.92256 A6 1.92094 0.00000 0.00001 -0.00007 -0.00006 1.92088 A7 1.90936 0.00003 -0.00001 0.00030 0.00030 1.90966 A8 1.92954 0.00002 -0.00009 0.00037 0.00028 1.92981 A9 1.92234 0.00000 -0.00007 0.00018 0.00011 1.92245 A10 1.96805 -0.00006 0.00005 -0.00048 -0.00043 1.96762 A11 1.95018 -0.00001 0.00009 -0.00031 -0.00022 1.94996 A12 1.78157 0.00001 0.00003 -0.00008 -0.00005 1.78152 A13 1.86997 -0.00001 -0.00003 -0.00004 -0.00006 1.86991 A14 1.89673 0.00002 -0.00003 0.00021 0.00019 1.89691 A15 2.03965 0.00000 0.00014 -0.00004 0.00010 2.03974 A16 1.87510 0.00000 -0.00002 -0.00003 -0.00004 1.87506 A17 1.87312 0.00000 -0.00007 -0.00015 -0.00022 1.87290 A18 1.90276 0.00000 -0.00002 0.00004 0.00003 1.90278 A19 1.93860 -0.00002 0.00003 -0.00040 -0.00037 1.93823 A20 2.01760 0.00004 0.00004 0.00030 0.00034 2.01794 A21 1.88140 -0.00007 0.00001 -0.00050 -0.00049 1.88091 A22 1.94296 -0.00002 -0.00001 -0.00001 -0.00002 1.94295 A23 1.83172 0.00001 -0.00012 0.00013 0.00001 1.83173 A24 1.83789 0.00005 0.00003 0.00050 0.00052 1.83841 A25 1.93033 0.00001 -0.00005 0.00014 0.00009 1.93042 A26 1.91129 0.00005 0.00006 0.00031 0.00037 1.91166 A27 1.92921 -0.00004 -0.00004 -0.00029 -0.00032 1.92888 A28 1.88229 -0.00003 -0.00002 -0.00037 -0.00039 1.88191 A29 1.90352 0.00002 0.00003 0.00018 0.00021 1.90373 A30 1.90644 0.00000 0.00001 0.00002 0.00004 1.90648 A31 1.91541 0.00001 0.00001 0.00000 0.00001 1.91542 A32 1.94146 0.00002 0.00001 0.00006 0.00006 1.94152 A33 1.92632 -0.00002 -0.00005 -0.00001 -0.00006 1.92626 A34 1.89545 -0.00002 0.00002 -0.00012 -0.00010 1.89535 A35 1.89744 0.00000 0.00000 -0.00009 -0.00009 1.89735 A36 1.88683 0.00001 0.00001 0.00015 0.00017 1.88700 A37 1.91924 0.00009 0.00007 0.00017 0.00024 1.91948 A38 1.77152 0.00004 -0.00005 0.00017 0.00012 1.77164 A39 1.95920 0.00002 0.00006 0.00006 0.00013 1.95932 D1 0.93418 0.00002 0.00007 0.00049 0.00056 0.93474 D2 3.11159 -0.00001 0.00007 0.00035 0.00041 3.11201 D3 -1.21583 0.00001 0.00001 0.00056 0.00057 -1.21527 D4 -1.15488 0.00001 0.00007 0.00028 0.00035 -1.15453 D5 1.02253 -0.00002 0.00007 0.00014 0.00020 1.02273 D6 2.97829 0.00000 0.00001 0.00035 0.00035 2.97864 D7 3.04531 0.00002 0.00006 0.00033 0.00039 3.04570 D8 -1.06046 -0.00002 0.00006 0.00018 0.00024 -1.06022 D9 0.89530 0.00001 0.00000 0.00039 0.00039 0.89569 D10 0.93437 0.00001 0.00046 -0.00100 -0.00054 0.93382 D11 -1.08672 0.00000 0.00050 -0.00105 -0.00055 -1.08727 D12 3.03512 -0.00001 0.00044 -0.00125 -0.00082 3.03430 D13 -1.22047 0.00000 0.00054 -0.00136 -0.00081 -1.22128 D14 3.04163 -0.00001 0.00059 -0.00141 -0.00082 3.04081 D15 0.88029 -0.00002 0.00053 -0.00162 -0.00109 0.87920 D16 3.06779 0.00002 0.00042 -0.00076 -0.00034 3.06745 D17 1.04671 0.00002 0.00047 -0.00082 -0.00035 1.04636 D18 -1.11464 0.00001 0.00040 -0.00102 -0.00062 -1.11525 D19 -1.23328 0.00001 -0.00003 0.00280 0.00277 -1.23051 D20 2.95194 0.00001 -0.00007 0.00292 0.00284 2.95478 D21 0.85757 0.00000 -0.00006 0.00269 0.00263 0.86020 D22 0.91032 0.00003 -0.00007 0.00312 0.00305 0.91337 D23 -1.18764 0.00003 -0.00011 0.00324 0.00312 -1.18452 D24 3.00117 0.00002 -0.00010 0.00301 0.00291 3.00408 D25 3.00527 -0.00001 0.00008 0.00247 0.00255 3.00782 D26 0.90730 0.00000 0.00004 0.00259 0.00262 0.90993 D27 -1.18707 -0.00001 0.00005 0.00236 0.00241 -1.18466 D28 1.09732 0.00001 0.00003 0.00107 0.00110 1.09842 D29 -1.02865 -0.00003 0.00002 0.00077 0.00080 -1.02785 D30 -3.13606 0.00004 -0.00010 0.00154 0.00144 -3.13462 D31 -0.95514 0.00000 -0.00019 -0.00280 -0.00299 -0.95813 D32 1.28026 -0.00001 -0.00014 -0.00292 -0.00306 1.27720 D33 -2.95283 0.00003 -0.00007 -0.00246 -0.00253 -2.95536 D34 1.14395 -0.00002 -0.00018 -0.00300 -0.00318 1.14077 D35 -2.90384 -0.00002 -0.00013 -0.00312 -0.00325 -2.90709 D36 -0.85375 0.00002 -0.00007 -0.00265 -0.00272 -0.85646 D37 -3.11340 -0.00002 -0.00025 -0.00309 -0.00334 -3.11674 D38 -0.87801 -0.00002 -0.00019 -0.00321 -0.00340 -0.88141 D39 1.17209 0.00002 -0.00013 -0.00275 -0.00288 1.16922 D40 0.94369 -0.00002 -0.00014 -0.00226 -0.00240 0.94130 D41 -1.12836 -0.00001 -0.00012 -0.00208 -0.00221 -1.13057 D42 3.05364 -0.00001 -0.00016 -0.00213 -0.00229 3.05135 D43 -3.10626 -0.00002 -0.00006 -0.00258 -0.00264 -3.10890 D44 1.10487 -0.00002 -0.00005 -0.00240 -0.00245 1.10242 D45 -0.99632 -0.00002 -0.00008 -0.00245 -0.00253 -0.99884 D46 -1.13056 0.00001 -0.00019 -0.00216 -0.00235 -1.13291 D47 3.08056 0.00002 -0.00018 -0.00198 -0.00216 3.07840 D48 0.97938 0.00001 -0.00021 -0.00203 -0.00224 0.97714 D49 1.24000 -0.00003 0.00045 0.00051 0.00096 1.24096 D50 -0.82755 0.00002 0.00046 0.00115 0.00161 -0.82594 D51 -2.88003 0.00001 0.00052 0.00088 0.00139 -2.87864 D52 -1.87456 -0.00001 -0.00050 0.00036 -0.00014 -1.87470 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.011201 0.001800 NO RMS Displacement 0.002714 0.001200 NO Predicted change in Energy=-6.176842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.110600 -0.750201 -1.848263 2 6 0 2.066620 -1.250757 -0.882068 3 1 0 1.706170 -2.266109 -1.044251 4 1 0 3.072073 -1.307111 -0.463758 5 6 0 1.141115 -0.511818 0.078603 6 6 0 -0.230105 -0.320376 -0.580538 7 1 0 -0.568990 -1.303967 -0.909124 8 1 0 -0.106539 0.297084 -1.471241 9 6 0 -1.331892 0.272192 0.284485 10 1 0 -1.466268 -0.306480 1.198015 11 6 0 -1.206032 1.747696 0.582464 12 1 0 -1.105353 2.318058 -0.340457 13 1 0 -0.315316 1.922986 1.180910 14 1 0 -2.079615 2.102983 1.126889 15 6 0 1.056588 -1.245520 1.411332 16 1 0 0.500124 -2.173711 1.285858 17 1 0 0.555400 -0.639272 2.164329 18 1 0 2.054390 -1.483148 1.777093 19 8 0 1.727366 0.745163 0.463573 20 8 0 1.876309 1.582444 -0.678294 21 1 0 2.828650 1.557709 -0.811482 22 8 0 -2.596862 0.130088 -0.442747 23 8 0 -2.997885 -1.104178 -0.495916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089048 0.000000 3 H 1.762946 1.089572 0.000000 4 H 1.775228 1.090456 1.767014 0.000000 5 C 2.170148 1.524951 2.158153 2.157601 0.000000 6 C 2.696438 2.496292 2.783894 3.448429 1.533415 7 H 2.892895 2.636285 2.473929 3.668201 2.127807 8 H 2.480858 2.732317 3.168311 3.700275 2.147785 9 C 4.176680 3.902577 4.175923 4.738035 2.602465 10 H 4.719183 4.207101 4.351122 4.935513 2.844942 11 C 4.811234 4.673951 5.218980 5.359907 3.296722 12 H 4.693617 4.805330 5.423520 5.532444 3.637366 13 H 4.712419 4.472375 5.156187 4.961135 3.043771 14 H 5.877932 5.698661 6.175352 6.379560 4.278924 15 C 3.461394 2.505968 2.737416 2.753532 1.523690 16 H 3.800359 2.829426 2.625355 3.229098 2.151795 17 H 4.304864 3.455175 3.777017 3.699526 2.170153 18 H 3.699133 2.669324 2.948604 2.467404 2.159264 19 O 2.779850 2.430954 3.367750 2.622977 1.439407 20 O 2.620106 2.846888 3.869656 3.134550 2.345067 21 H 2.630011 2.910868 3.991958 2.896094 2.814776 22 O 4.991050 4.883420 4.961819 5.848316 3.828358 23 O 5.296297 5.081320 4.876360 6.073435 4.220461 6 7 8 9 10 6 C 0.000000 7 H 1.090992 0.000000 8 H 1.090816 1.758750 0.000000 9 C 1.520965 2.119198 2.141188 0.000000 10 H 2.165996 2.498024 3.055827 1.089704 0.000000 11 C 2.565527 3.455909 2.744242 1.510544 2.160154 12 H 2.790167 3.705419 2.522031 2.151148 3.063552 13 H 2.853530 3.853028 3.117860 2.135913 2.509083 14 H 3.494089 4.246722 3.728884 2.149541 2.487321 15 C 2.545391 2.833803 3.470119 3.045993 2.700389 16 H 2.729746 2.591795 3.751594 3.215816 2.713109 17 H 2.872805 3.339489 3.812125 2.815396 2.265315 18 H 3.482726 3.758988 4.288416 4.095852 3.756981 19 O 2.461145 3.369938 2.703237 3.100780 3.441606 20 O 2.840293 3.790005 2.492510 3.596702 4.273335 21 H 3.596738 4.443273 3.261869 4.490413 5.095056 22 O 2.413180 2.527110 2.699518 1.466018 2.039837 23 O 2.877866 2.471880 3.357779 2.297598 2.419004 11 12 13 14 15 11 C 0.000000 12 H 1.089602 0.000000 13 H 1.087308 1.759204 0.000000 14 H 1.088933 1.774414 1.774279 0.000000 15 C 3.842631 4.521266 3.460440 4.596646 0.000000 16 H 4.333954 5.039686 4.178382 4.997042 1.089465 17 H 3.361928 4.216380 2.879310 3.942024 1.088912 18 H 4.742978 5.377468 4.191979 5.511179 1.088970 19 O 3.102262 3.338377 2.464628 4.095945 2.304563 20 O 3.334313 3.089591 2.894103 4.379381 3.610522 21 H 4.272919 4.034399 3.739997 5.305249 3.992393 22 O 2.366880 2.649957 3.325086 2.573639 4.321759 23 O 3.536500 3.913764 4.378544 3.709798 4.482893 16 17 18 19 20 16 H 0.000000 17 H 1.768974 0.000000 18 H 1.770292 1.763249 0.000000 19 O 3.271406 2.486511 2.607230 0.000000 20 O 4.456510 3.842048 3.931729 1.423757 0.000000 21 H 4.872819 4.341641 4.067802 1.870514 0.961927 22 O 4.229288 4.162393 5.400404 4.460794 4.708936 23 O 4.068745 4.463057 5.552988 5.164173 5.568571 21 22 23 21 H 0.000000 22 O 5.622299 0.000000 23 O 6.413559 1.298869 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 2.081279 -0.841871 -1.818531 2 6 0 2.047806 -1.303902 -0.832918 3 1 0 1.681492 -2.323295 -0.950469 4 1 0 3.058320 -1.348067 -0.425479 5 6 0 1.137477 -0.523866 0.109590 6 6 0 -0.241351 -0.352619 -0.539155 7 1 0 -0.588115 -1.346904 -0.824490 8 1 0 -0.126891 0.228850 -1.454945 9 6 0 -1.329723 0.278155 0.315775 10 1 0 -1.454552 -0.263614 1.252983 11 6 0 -1.194506 1.763673 0.553880 12 1 0 -1.103523 2.296913 -0.391957 13 1 0 -0.295540 1.958535 1.133645 14 1 0 -2.059697 2.143788 1.094929 15 6 0 1.067282 -1.204293 1.471106 16 1 0 0.505769 -2.134316 1.389285 17 1 0 0.578071 -0.566809 2.205964 18 1 0 2.068790 -1.431621 1.833266 19 8 0 1.733336 0.744756 0.437377 20 8 0 1.870777 1.535902 -0.738328 21 1 0 2.821232 1.501898 -0.882486 22 8 0 -2.604436 0.112989 -0.389232 23 8 0 -3.010746 -1.120693 -0.388740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309163 0.8478339 0.7279861 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 604.6356358592 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 = 604.6192106491 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000365 -0.000045 -0.000003 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186029758 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0058 = 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 -0.000000971 0.000008302 0.000006054 2 6 0.000000900 -0.000007517 0.000023086 3 1 0.000000020 0.000010783 -0.000003781 4 1 -0.000004238 -0.000004208 -0.000003596 5 6 -0.000013654 0.000007571 -0.000052055 6 6 0.000012439 -0.000006940 0.000019104 7 1 -0.000007587 -0.000006738 -0.000001261 8 1 -0.000012913 -0.000008122 -0.000001928 9 6 0.000007714 0.000020970 0.000017983 10 1 0.000000248 0.000004784 -0.000001549 11 6 -0.000025213 -0.000018500 -0.000016596 12 1 0.000006890 0.000005206 0.000003540 13 1 -0.000013148 -0.000009493 -0.000004251 14 1 0.000002728 -0.000003545 -0.000001828 15 6 -0.000004548 0.000020553 0.000025829 16 1 0.000004928 0.000003727 -0.000003915 17 1 0.000016398 -0.000024628 -0.000003935 18 1 0.000000893 0.000002064 0.000001635 19 8 0.000026187 -0.000009051 0.000005578 20 8 0.000016213 -0.000012515 -0.000013203 21 1 -0.000015507 0.000000136 0.000008616 22 8 -0.000052515 -0.000104854 -0.000017913 23 8 0.000054737 0.000132016 0.000014388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132016 RMS 0.000025737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142268 RMS 0.000018760 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 2 3 4 5 6 7 8 DE= -6.99D-07 DEPred=-6.18D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.49D-02 DXMaxT set to 5.94D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00267 0.00317 0.00395 0.00506 Eigenvalues --- 0.00570 0.00726 0.01169 0.03460 0.03872 Eigenvalues --- 0.04490 0.04785 0.05164 0.05519 0.05527 Eigenvalues --- 0.05621 0.05658 0.05689 0.05774 0.05838 Eigenvalues --- 0.07882 0.08395 0.08946 0.12675 0.15456 Eigenvalues --- 0.15825 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16013 0.16105 0.16255 0.16354 0.16478 Eigenvalues --- 0.16913 0.17336 0.21583 0.24134 0.25599 Eigenvalues --- 0.28227 0.28855 0.29076 0.30110 0.31210 Eigenvalues --- 0.32939 0.34017 0.34139 0.34147 0.34174 Eigenvalues --- 0.34205 0.34224 0.34235 0.34269 0.34339 Eigenvalues --- 0.34465 0.34673 0.35173 0.36377 0.37236 Eigenvalues --- 0.42408 0.52620 0.60825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.05227893D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00442 0.02650 -0.03418 -0.00659 0.00984 Iteration 1 RMS(Cart)= 0.00084114 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 0.00000 -0.00002 -0.00002 -0.00004 2.05796 R2 2.05899 -0.00001 -0.00002 -0.00003 -0.00005 2.05894 R3 2.06066 0.00000 -0.00002 -0.00003 -0.00005 2.06062 R4 2.88174 -0.00002 -0.00004 -0.00004 -0.00008 2.88166 R5 2.89773 0.00002 -0.00001 -0.00001 -0.00001 2.89772 R6 2.87936 0.00002 -0.00002 0.00005 0.00003 2.87939 R7 2.72009 0.00000 -0.00001 0.00001 0.00000 2.72008 R8 2.06168 0.00001 -0.00002 0.00002 0.00000 2.06168 R9 2.06134 0.00000 -0.00002 -0.00002 -0.00004 2.06131 R10 2.87421 0.00002 -0.00001 0.00003 0.00002 2.87423 R11 2.05924 0.00000 -0.00003 -0.00001 -0.00004 2.05920 R12 2.85451 -0.00003 -0.00001 -0.00010 -0.00012 2.85440 R13 2.77037 0.00000 -0.00001 -0.00002 -0.00003 2.77034 R14 2.05905 0.00000 -0.00002 -0.00001 -0.00003 2.05902 R15 2.05471 -0.00002 -0.00002 -0.00005 -0.00007 2.05465 R16 2.05778 0.00000 -0.00002 -0.00002 -0.00004 2.05774 R17 2.05879 0.00000 -0.00001 -0.00002 -0.00004 2.05875 R18 2.05775 -0.00002 -0.00002 -0.00007 -0.00009 2.05766 R19 2.05786 0.00000 -0.00002 -0.00001 -0.00003 2.05783 R20 2.69051 0.00000 -0.00001 0.00006 0.00005 2.69056 R21 1.81778 -0.00002 -0.00004 -0.00006 -0.00010 1.81767 R22 2.45451 -0.00014 -0.00001 -0.00020 -0.00021 2.45429 A1 1.88559 0.00000 0.00002 0.00003 0.00005 1.88564 A2 1.90377 0.00000 0.00000 -0.00004 -0.00004 1.90373 A3 1.93981 -0.00002 -0.00001 -0.00010 -0.00011 1.93970 A4 1.89017 0.00000 0.00001 0.00002 0.00003 1.89020 A5 1.92256 0.00000 -0.00001 0.00006 0.00005 1.92261 A6 1.92088 0.00001 0.00000 0.00003 0.00003 1.92091 A7 1.90966 0.00000 0.00000 0.00003 0.00003 1.90969 A8 1.92981 0.00000 -0.00003 -0.00001 -0.00003 1.92978 A9 1.92245 -0.00001 -0.00002 -0.00012 -0.00014 1.92231 A10 1.96762 0.00001 0.00003 0.00004 0.00007 1.96769 A11 1.94996 0.00002 0.00000 0.00011 0.00012 1.95008 A12 1.78152 -0.00001 0.00001 -0.00006 -0.00005 1.78147 A13 1.86991 -0.00002 0.00000 -0.00006 -0.00005 1.86986 A14 1.89691 -0.00001 -0.00002 0.00006 0.00004 1.89695 A15 2.03974 0.00007 0.00005 0.00028 0.00033 2.04008 A16 1.87506 0.00001 -0.00001 -0.00011 -0.00011 1.87494 A17 1.87290 -0.00002 -0.00001 -0.00011 -0.00012 1.87278 A18 1.90278 -0.00003 -0.00002 -0.00010 -0.00012 1.90266 A19 1.93823 -0.00001 0.00000 -0.00001 0.00000 1.93822 A20 2.01794 0.00003 0.00000 0.00020 0.00020 2.01815 A21 1.88091 -0.00001 0.00002 -0.00019 -0.00017 1.88074 A22 1.94295 -0.00001 -0.00001 0.00002 0.00000 1.94295 A23 1.83173 0.00001 -0.00004 0.00006 0.00002 1.83175 A24 1.83841 -0.00002 0.00003 -0.00011 -0.00008 1.83833 A25 1.93042 0.00001 -0.00001 0.00014 0.00012 1.93055 A26 1.91166 -0.00001 0.00003 -0.00006 -0.00004 1.91163 A27 1.92888 -0.00001 -0.00001 -0.00008 -0.00009 1.92880 A28 1.88191 0.00000 -0.00001 -0.00005 -0.00006 1.88185 A29 1.90373 0.00000 0.00001 0.00006 0.00007 1.90380 A30 1.90648 0.00000 0.00000 -0.00001 -0.00001 1.90647 A31 1.91542 -0.00001 0.00001 -0.00008 -0.00008 1.91535 A32 1.94152 0.00003 0.00001 0.00021 0.00021 1.94173 A33 1.92626 0.00000 -0.00001 -0.00004 -0.00005 1.92621 A34 1.89535 0.00000 0.00001 -0.00002 -0.00001 1.89533 A35 1.89735 0.00000 0.00000 -0.00004 -0.00005 1.89730 A36 1.88700 -0.00001 0.00000 -0.00003 -0.00003 1.88697 A37 1.91948 -0.00002 0.00003 -0.00014 -0.00011 1.91936 A38 1.77164 -0.00001 0.00000 -0.00011 -0.00011 1.77153 A39 1.95932 -0.00003 0.00005 -0.00016 -0.00011 1.95921 D1 0.93474 0.00001 -0.00001 0.00118 0.00117 0.93591 D2 3.11201 0.00001 0.00001 0.00124 0.00126 3.11326 D3 -1.21527 0.00000 0.00000 0.00110 0.00110 -1.21417 D4 -1.15453 0.00001 -0.00001 0.00116 0.00115 -1.15338 D5 1.02273 0.00001 0.00001 0.00123 0.00123 1.02397 D6 2.97864 0.00000 0.00000 0.00108 0.00108 2.97972 D7 3.04570 0.00000 -0.00001 0.00108 0.00107 3.04677 D8 -1.06022 0.00001 0.00001 0.00114 0.00115 -1.05907 D9 0.89569 -0.00001 0.00000 0.00100 0.00100 0.89669 D10 0.93382 0.00000 0.00031 0.00064 0.00095 0.93477 D11 -1.08727 0.00001 0.00033 0.00076 0.00109 -1.08618 D12 3.03430 0.00000 0.00033 0.00064 0.00097 3.03528 D13 -1.22128 0.00000 0.00032 0.00060 0.00092 -1.22036 D14 3.04081 0.00001 0.00034 0.00072 0.00106 3.04187 D15 0.87920 0.00001 0.00035 0.00060 0.00094 0.88014 D16 3.06745 -0.00001 0.00029 0.00058 0.00086 3.06832 D17 1.04636 0.00000 0.00031 0.00070 0.00100 1.04736 D18 -1.11525 0.00000 0.00031 0.00058 0.00089 -1.11436 D19 -1.23051 0.00000 -0.00004 0.00069 0.00066 -1.22985 D20 2.95478 -0.00001 -0.00005 0.00064 0.00059 2.95537 D21 0.86020 -0.00001 -0.00005 0.00056 0.00052 0.86071 D22 0.91337 0.00000 -0.00003 0.00076 0.00072 0.91409 D23 -1.18452 -0.00001 -0.00005 0.00070 0.00065 -1.18387 D24 3.00408 -0.00001 -0.00004 0.00063 0.00058 3.00466 D25 3.00782 0.00002 -0.00001 0.00087 0.00086 3.00868 D26 0.90993 0.00001 -0.00002 0.00082 0.00079 0.91072 D27 -1.18466 0.00001 -0.00002 0.00074 0.00072 -1.18394 D28 1.09842 0.00000 0.00011 -0.00047 -0.00035 1.09807 D29 -1.02785 0.00000 0.00013 -0.00049 -0.00037 -1.02822 D30 -3.13462 -0.00002 0.00008 -0.00056 -0.00048 -3.13510 D31 -0.95813 0.00000 -0.00021 -0.00059 -0.00080 -0.95893 D32 1.27720 0.00001 -0.00023 -0.00040 -0.00063 1.27658 D33 -2.95536 0.00000 -0.00018 -0.00055 -0.00073 -2.95609 D34 1.14077 0.00000 -0.00018 -0.00056 -0.00074 1.14003 D35 -2.90709 0.00001 -0.00020 -0.00037 -0.00056 -2.90765 D36 -0.85646 0.00000 -0.00015 -0.00052 -0.00067 -0.85713 D37 -3.11674 -0.00001 -0.00021 -0.00080 -0.00100 -3.11774 D38 -0.88141 0.00000 -0.00022 -0.00060 -0.00083 -0.88224 D39 1.16922 -0.00002 -0.00017 -0.00075 -0.00093 1.16829 D40 0.94130 -0.00001 -0.00005 -0.00094 -0.00099 0.94031 D41 -1.13057 -0.00001 -0.00004 -0.00093 -0.00096 -1.13153 D42 3.05135 0.00000 -0.00005 -0.00082 -0.00087 3.05048 D43 -3.10890 0.00000 -0.00005 -0.00076 -0.00081 -3.10971 D44 1.10242 0.00000 -0.00004 -0.00075 -0.00079 1.10163 D45 -0.99884 0.00001 -0.00006 -0.00064 -0.00070 -0.99955 D46 -1.13291 0.00000 -0.00009 -0.00074 -0.00083 -1.13374 D47 3.07840 0.00000 -0.00008 -0.00073 -0.00081 3.07760 D48 0.97714 0.00000 -0.00009 -0.00063 -0.00072 0.97642 D49 1.24096 -0.00001 0.00018 -0.00001 0.00017 1.24113 D50 -0.82594 0.00000 0.00019 0.00006 0.00025 -0.82569 D51 -2.87864 0.00001 0.00021 0.00006 0.00027 -2.87837 D52 -1.87470 -0.00001 0.00022 -0.00139 -0.00116 -1.87586 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002796 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-1.221287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.111000 -0.749112 -1.847955 2 6 0 2.066553 -1.250522 -0.882249 3 1 0 1.705786 -2.265576 -1.045408 4 1 0 3.071851 -1.307576 -0.463726 5 6 0 1.141060 -0.512000 0.078690 6 6 0 -0.230377 -0.320886 -0.580081 7 1 0 -0.569443 -1.304699 -0.907812 8 1 0 -0.107097 0.295785 -1.471347 9 6 0 -1.332101 0.272434 0.284528 10 1 0 -1.466972 -0.305934 1.198152 11 6 0 -1.205998 1.747932 0.582121 12 1 0 -1.103990 2.318031 -0.340798 13 1 0 -0.315929 1.923030 1.181520 14 1 0 -2.080048 2.103647 1.125471 15 6 0 1.057182 -1.245860 1.411392 16 1 0 0.501603 -2.174537 1.285770 17 1 0 0.555504 -0.640296 2.164547 18 1 0 2.055202 -1.482656 1.777055 19 8 0 1.727215 0.745034 0.463630 20 8 0 1.876108 1.582168 -0.678382 21 1 0 2.828521 1.558298 -0.810811 22 8 0 -2.596839 0.130549 -0.443120 23 8 0 -2.998244 -1.103496 -0.495777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089025 0.000000 3 H 1.762936 1.089545 0.000000 4 H 1.775164 1.090432 1.766990 0.000000 5 C 2.170015 1.524911 2.158133 2.157570 0.000000 6 C 2.696837 2.496281 2.783357 3.448450 1.533409 7 H 2.894359 2.636676 2.473638 3.668275 2.127764 8 H 2.480644 2.731823 3.166787 3.700240 2.147796 9 C 4.176839 3.902770 4.176001 4.738260 2.602736 10 H 4.719857 4.207863 4.352028 4.936197 2.845609 11 C 4.810714 4.673831 5.218772 5.360030 3.296880 12 H 4.692019 4.804173 5.422248 5.531527 3.636660 13 H 4.712541 4.472895 5.156642 4.961925 3.044408 14 H 5.877446 5.698744 6.175383 6.379973 4.279357 15 C 3.461305 2.505921 2.737950 2.752956 1.523706 16 H 3.800293 2.828989 2.625402 3.227775 2.151738 17 H 4.304832 3.455230 3.777366 3.699336 2.170285 18 H 3.698905 2.669441 2.949805 2.466846 2.159229 19 O 2.779062 2.430799 3.367704 2.623212 1.439407 20 O 2.618767 2.846395 3.868960 3.134725 2.344994 21 H 2.629571 2.911214 3.992190 2.897052 2.815114 22 O 4.991103 4.883382 4.961527 5.848305 3.828452 23 O 5.297013 5.081648 4.876518 6.073610 4.220631 6 7 8 9 10 6 C 0.000000 7 H 1.090991 0.000000 8 H 1.090796 1.758660 0.000000 9 C 1.520977 2.119120 2.141092 0.000000 10 H 2.165987 2.497634 3.055741 1.089683 0.000000 11 C 2.565649 3.455960 2.744639 1.510482 2.160085 12 H 2.790042 3.705593 2.522185 2.151170 3.063546 13 H 2.854069 3.853286 3.119173 2.135806 2.508676 14 H 3.494073 4.246527 3.728856 2.149407 2.487414 15 C 2.545457 2.833386 3.470216 3.046919 2.701904 16 H 2.730058 2.591440 3.751627 3.217550 2.715629 17 H 2.872736 3.338612 3.812481 2.816133 2.266302 18 H 3.482767 3.758848 4.288415 4.096559 3.758392 19 O 2.461236 3.370000 2.703823 3.100781 3.441930 20 O 2.840521 3.790430 2.493326 3.596555 4.273464 21 H 3.597419 4.444358 3.263142 4.490433 5.095346 22 O 2.413025 2.527095 2.698772 1.466003 2.039826 23 O 2.877616 2.471707 3.356852 2.297410 2.418739 11 12 13 14 15 11 C 0.000000 12 H 1.089586 0.000000 13 H 1.087273 1.759125 0.000000 14 H 1.088910 1.774428 1.774226 0.000000 15 C 3.843496 4.521300 3.461233 4.598169 0.000000 16 H 4.335526 5.040518 4.179626 4.999347 1.089444 17 H 3.363123 4.216915 2.880343 3.943987 1.088867 18 H 4.743415 5.376896 4.192328 5.512388 1.088956 19 O 3.102190 3.337236 2.465254 4.096231 2.304529 20 O 3.334025 3.088113 2.894901 4.379155 3.610477 21 H 4.272419 4.032710 3.740318 5.304775 3.992384 22 O 2.366745 2.650310 3.324905 2.573065 4.322683 23 O 3.536191 3.913957 4.378127 3.709082 4.483754 16 17 18 19 20 16 H 0.000000 17 H 1.768911 0.000000 18 H 1.770234 1.763183 0.000000 19 O 3.271381 2.487000 2.606772 0.000000 20 O 4.456455 3.842602 3.931208 1.423782 0.000000 21 H 4.872807 4.342025 4.067244 1.870420 0.961872 22 O 4.231173 4.163099 5.401212 4.460631 4.708482 23 O 4.070623 4.463295 5.553994 5.164058 5.568253 21 22 23 21 H 0.000000 22 O 5.622117 0.000000 23 O 6.413703 1.298755 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 2.081789 -0.839936 -1.818610 2 6 0 2.048026 -1.303064 -0.833548 3 1 0 1.681607 -2.322254 -0.952279 4 1 0 3.058428 -1.347779 -0.425959 5 6 0 1.137609 -0.523853 0.109492 6 6 0 -0.241524 -0.353088 -0.538718 7 1 0 -0.588255 -1.347576 -0.823381 8 1 0 -0.127567 0.227802 -1.454915 9 6 0 -1.329910 0.277981 0.315997 10 1 0 -1.455032 -0.263716 1.253183 11 6 0 -1.194776 1.763455 0.554034 12 1 0 -1.102663 2.296659 -0.391697 13 1 0 -0.296442 1.958241 1.134737 14 1 0 -2.060489 2.143639 1.094152 15 6 0 1.068329 -1.204760 1.470833 16 1 0 0.507903 -2.135388 1.388712 17 1 0 0.578540 -0.568227 2.206063 18 1 0 2.070137 -1.431113 1.832728 19 8 0 1.733109 0.744884 0.437483 20 8 0 1.870221 1.536171 -0.738196 21 1 0 2.820758 1.503309 -0.881716 22 8 0 -2.604416 0.112883 -0.389370 23 8 0 -3.010818 -1.120649 -0.388612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309758 0.8477977 0.7279639 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 604.6363920921 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 = 604.6199682947 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000044 -0.000078 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186029843 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0058 = 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 -0.000003968 0.000003620 -0.000008531 2 6 -0.000007366 -0.000013767 0.000013046 3 1 -0.000003370 -0.000006661 -0.000005795 4 1 0.000008087 -0.000003125 0.000003808 5 6 0.000004176 0.000022943 -0.000004364 6 6 0.000014404 -0.000008418 0.000008319 7 1 -0.000005085 -0.000009900 -0.000003501 8 1 -0.000002479 0.000009463 -0.000011254 9 6 0.000027326 0.000016882 0.000007032 10 1 0.000001937 -0.000003867 0.000017092 11 6 0.000001131 -0.000007727 -0.000015119 12 1 -0.000000367 0.000006458 -0.000005834 13 1 0.000007593 -0.000000064 0.000010564 14 1 -0.000007327 0.000005574 0.000005212 15 6 -0.000009961 0.000002349 -0.000003947 16 1 -0.000005725 -0.000008026 -0.000001837 17 1 -0.000004764 0.000004006 0.000004512 18 1 0.000009979 0.000000686 0.000003901 19 8 0.000004606 -0.000001425 -0.000006824 20 8 -0.000036233 0.000003016 0.000007267 21 1 0.000032867 -0.000000451 -0.000004668 22 8 -0.000022763 -0.000037717 -0.000004915 23 8 -0.000002700 0.000026151 -0.000004163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037717 RMS 0.000011806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032713 RMS 0.000007367 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 2 3 4 5 6 7 8 9 DE= -8.52D-08 DEPred=-1.22D-07 R= 6.97D-01 Trust test= 6.97D-01 RLast= 6.21D-03 DXMaxT set to 5.94D-01 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00232 0.00314 0.00406 0.00518 Eigenvalues --- 0.00576 0.00713 0.01203 0.03470 0.03885 Eigenvalues --- 0.04601 0.04790 0.05179 0.05524 0.05527 Eigenvalues --- 0.05603 0.05661 0.05688 0.05796 0.05847 Eigenvalues --- 0.07952 0.08431 0.08912 0.12656 0.15370 Eigenvalues --- 0.15804 0.15970 0.15999 0.16000 0.16005 Eigenvalues --- 0.16024 0.16105 0.16203 0.16346 0.16550 Eigenvalues --- 0.16913 0.17398 0.21441 0.24771 0.25761 Eigenvalues --- 0.28450 0.28859 0.29123 0.30121 0.31060 Eigenvalues --- 0.33829 0.33976 0.34133 0.34146 0.34175 Eigenvalues --- 0.34210 0.34227 0.34244 0.34275 0.34329 Eigenvalues --- 0.34531 0.35041 0.36244 0.36447 0.38117 Eigenvalues --- 0.42920 0.54806 0.58539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.11747828D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95525 0.07597 -0.06088 0.02310 0.00655 Iteration 1 RMS(Cart)= 0.00032513 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 0.00001 -0.00001 0.00002 0.00002 2.05797 R2 2.05894 0.00001 0.00000 0.00001 0.00001 2.05895 R3 2.06062 0.00001 -0.00001 0.00002 0.00002 2.06063 R4 2.88166 0.00000 0.00002 -0.00003 -0.00002 2.88165 R5 2.89772 -0.00001 -0.00002 -0.00002 -0.00003 2.89769 R6 2.87939 0.00000 0.00001 0.00000 0.00001 2.87939 R7 2.72008 0.00000 -0.00001 0.00001 0.00000 2.72008 R8 2.06168 0.00001 0.00000 0.00003 0.00003 2.06170 R9 2.06131 0.00001 0.00000 0.00003 0.00003 2.06134 R10 2.87423 0.00000 -0.00001 0.00003 0.00001 2.87424 R11 2.05920 0.00002 0.00000 0.00003 0.00003 2.05923 R12 2.85440 0.00000 0.00000 -0.00002 -0.00002 2.85438 R13 2.77034 0.00003 0.00000 0.00008 0.00008 2.77043 R14 2.05902 0.00001 0.00000 0.00001 0.00001 2.05903 R15 2.05465 0.00001 0.00000 0.00003 0.00002 2.05467 R16 2.05774 0.00001 -0.00001 0.00003 0.00002 2.05776 R17 2.05875 0.00001 -0.00001 0.00003 0.00002 2.05877 R18 2.05766 0.00001 0.00000 0.00000 0.00000 2.05766 R19 2.05783 0.00001 0.00000 0.00003 0.00002 2.05785 R20 2.69056 0.00000 0.00000 0.00001 0.00001 2.69057 R21 1.81767 0.00003 -0.00001 0.00005 0.00004 1.81771 R22 2.45429 -0.00002 -0.00003 -0.00004 -0.00006 2.45423 A1 1.88564 0.00000 0.00000 -0.00001 -0.00002 1.88562 A2 1.90373 0.00000 0.00000 0.00002 0.00001 1.90374 A3 1.93970 -0.00001 0.00001 -0.00007 -0.00006 1.93963 A4 1.89020 0.00000 -0.00001 0.00003 0.00002 1.89021 A5 1.92261 0.00000 0.00000 0.00002 0.00002 1.92263 A6 1.92091 0.00000 0.00000 0.00002 0.00003 1.92094 A7 1.90969 0.00000 0.00001 -0.00001 -0.00001 1.90968 A8 1.92978 0.00000 0.00001 -0.00005 -0.00004 1.92974 A9 1.92231 0.00000 0.00003 0.00003 0.00007 1.92238 A10 1.96769 -0.00001 -0.00004 -0.00003 -0.00007 1.96761 A11 1.95008 0.00000 -0.00001 0.00006 0.00005 1.95012 A12 1.78147 0.00000 0.00000 0.00001 0.00001 1.78148 A13 1.86986 0.00000 -0.00002 0.00002 0.00000 1.86985 A14 1.89695 0.00001 0.00002 0.00004 0.00006 1.89702 A15 2.04008 -0.00002 -0.00003 0.00001 -0.00002 2.04006 A16 1.87494 0.00000 0.00001 -0.00001 0.00000 1.87494 A17 1.87278 0.00000 0.00000 -0.00002 -0.00002 1.87276 A18 1.90266 0.00000 0.00002 -0.00003 -0.00002 1.90264 A19 1.93822 0.00000 -0.00001 0.00003 0.00002 1.93824 A20 2.01815 0.00000 -0.00001 0.00003 0.00002 2.01817 A21 1.88074 0.00000 0.00001 -0.00001 0.00000 1.88074 A22 1.94295 0.00000 0.00000 -0.00002 -0.00003 1.94292 A23 1.83175 0.00000 0.00001 0.00000 0.00001 1.83176 A24 1.83833 0.00000 0.00001 -0.00003 -0.00002 1.83831 A25 1.93055 0.00000 -0.00001 0.00005 0.00005 1.93059 A26 1.91163 0.00000 0.00000 -0.00003 -0.00003 1.91160 A27 1.92880 0.00000 0.00001 -0.00003 -0.00002 1.92878 A28 1.88185 0.00000 0.00001 0.00002 0.00003 1.88187 A29 1.90380 0.00000 -0.00001 0.00000 0.00000 1.90380 A30 1.90647 0.00000 -0.00001 -0.00002 -0.00003 1.90644 A31 1.91535 0.00000 0.00000 -0.00002 -0.00002 1.91532 A32 1.94173 0.00000 0.00001 0.00003 0.00003 1.94177 A33 1.92621 0.00000 0.00000 -0.00002 -0.00002 1.92619 A34 1.89533 0.00000 -0.00001 0.00001 0.00000 1.89533 A35 1.89730 0.00000 0.00000 0.00001 0.00001 1.89731 A36 1.88697 0.00000 0.00000 0.00000 0.00000 1.88697 A37 1.91936 0.00001 0.00002 -0.00001 0.00001 1.91937 A38 1.77153 0.00000 0.00004 -0.00009 -0.00005 1.77148 A39 1.95921 0.00003 0.00001 0.00009 0.00010 1.95932 D1 0.93591 0.00000 0.00005 0.00041 0.00046 0.93637 D2 3.11326 0.00000 0.00001 0.00032 0.00033 3.11360 D3 -1.21417 0.00000 0.00004 0.00032 0.00036 -1.21381 D4 -1.15338 0.00001 0.00005 0.00046 0.00051 -1.15287 D5 1.02397 0.00000 0.00001 0.00037 0.00038 1.02435 D6 2.97972 0.00000 0.00004 0.00037 0.00041 2.98013 D7 3.04677 0.00000 0.00005 0.00040 0.00045 3.04722 D8 -1.05907 0.00000 0.00001 0.00031 0.00032 -1.05874 D9 0.89669 0.00000 0.00004 0.00031 0.00035 0.89704 D10 0.93477 0.00000 0.00004 -0.00003 0.00002 0.93479 D11 -1.08618 -0.00001 0.00003 -0.00004 -0.00001 -1.08619 D12 3.03528 0.00000 0.00001 -0.00004 -0.00002 3.03525 D13 -1.22036 0.00000 0.00005 0.00008 0.00013 -1.22023 D14 3.04187 0.00000 0.00004 0.00006 0.00010 3.04197 D15 0.88014 0.00000 0.00002 0.00007 0.00009 0.88023 D16 3.06832 0.00000 0.00008 0.00005 0.00013 3.06845 D17 1.04736 0.00000 0.00007 0.00003 0.00011 1.04747 D18 -1.11436 0.00000 0.00005 0.00004 0.00009 -1.11427 D19 -1.22985 0.00000 0.00007 0.00032 0.00039 -1.22947 D20 2.95537 0.00000 0.00008 0.00031 0.00039 2.95576 D21 0.86071 0.00000 0.00007 0.00031 0.00038 0.86109 D22 0.91409 0.00000 0.00006 0.00024 0.00030 0.91439 D23 -1.18387 0.00000 0.00007 0.00023 0.00029 -1.18357 D24 3.00466 0.00000 0.00006 0.00023 0.00029 3.00495 D25 3.00868 0.00000 0.00002 0.00030 0.00032 3.00900 D26 0.91072 0.00000 0.00003 0.00029 0.00032 0.91104 D27 -1.18394 0.00000 0.00003 0.00029 0.00031 -1.18363 D28 1.09807 0.00001 0.00001 0.00047 0.00048 1.09855 D29 -1.02822 0.00000 -0.00001 0.00042 0.00041 -1.02781 D30 -3.13510 0.00001 0.00004 0.00043 0.00047 -3.13463 D31 -0.95893 0.00000 0.00027 0.00002 0.00029 -0.95864 D32 1.27658 0.00000 0.00025 0.00004 0.00028 1.27686 D33 -2.95609 0.00000 0.00026 0.00001 0.00027 -2.95582 D34 1.14003 0.00000 0.00022 0.00003 0.00025 1.14028 D35 -2.90765 0.00000 0.00020 0.00005 0.00025 -2.90740 D36 -0.85713 0.00000 0.00022 0.00002 0.00024 -0.85689 D37 -3.11774 0.00000 0.00025 -0.00002 0.00023 -3.11751 D38 -0.88224 0.00000 0.00022 0.00000 0.00023 -0.88201 D39 1.16829 0.00000 0.00024 -0.00003 0.00021 1.16850 D40 0.94031 0.00000 0.00013 -0.00034 -0.00021 0.94010 D41 -1.13153 0.00000 0.00012 -0.00038 -0.00026 -1.13179 D42 3.05048 0.00000 0.00013 -0.00032 -0.00020 3.05028 D43 -3.10971 0.00000 0.00010 -0.00030 -0.00019 -3.10990 D44 1.10163 0.00000 0.00009 -0.00033 -0.00024 1.10139 D45 -0.99955 0.00000 0.00010 -0.00027 -0.00018 -0.99972 D46 -1.13374 0.00000 0.00012 -0.00033 -0.00021 -1.13395 D47 3.07760 0.00000 0.00011 -0.00037 -0.00026 3.07734 D48 0.97642 0.00000 0.00011 -0.00031 -0.00019 0.97623 D49 1.24113 0.00000 -0.00013 0.00016 0.00003 1.24116 D50 -0.82569 0.00000 -0.00012 0.00013 0.00000 -0.82569 D51 -2.87837 0.00000 -0.00013 0.00017 0.00004 -2.87832 D52 -1.87586 0.00000 -0.00007 -0.00055 -0.00061 -1.87647 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001336 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-1.852067D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5249 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5334 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5237 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4394 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0908 -DE/DX = 0.0 ! ! R10 R(6,9) 1.521 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5105 -DE/DX = 0.0 ! ! R13 R(9,22) 1.466 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0896 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0873 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.089 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4238 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9619 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2988 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.039 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0756 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1363 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3002 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1573 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0602 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4172 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.5682 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.1402 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.7401 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.7313 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.0706 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1349 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.6875 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.8877 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4262 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.3023 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0143 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.0521 -DE/DX = 0.0 ! ! A20 A(6,9,11) 115.6314 -DE/DX = 0.0 ! ! A21 A(6,9,22) 107.7582 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.3227 -DE/DX = 0.0 ! ! A23 A(10,9,22) 104.9518 -DE/DX = 0.0 ! ! A24 A(11,9,22) 105.3287 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.6122 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.5282 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5119 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.8218 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.0798 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.2326 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.7413 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.2532 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3637 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5946 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7074 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.1153 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.9714 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.5011 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.2546 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.6238 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.3768 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -69.5668 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.0838 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.6691 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 170.7255 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.567 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.6801 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 51.3763 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 53.5585 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -62.2338 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.9085 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -69.9215 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 174.2862 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.4285 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 175.8016 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 60.0093 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -63.8484 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -70.4655 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 169.3303 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 49.3153 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 52.3736 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -67.8305 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 172.1544 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 172.3846 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 52.1804 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -67.8346 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 62.9148 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -58.9128 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.6277 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -54.9425 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 73.1424 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -169.3712 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 65.3188 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -166.5963 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -49.11 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -178.6333 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -50.5485 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 66.9379 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 53.8759 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -64.8321 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 174.7796 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -178.1734 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 63.1186 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -57.2697 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -64.9587 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 176.3332 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 55.9449 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) 71.1114 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) -47.3086 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) -164.9183 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -107.4788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.111000 -0.749112 -1.847955 2 6 0 2.066553 -1.250522 -0.882249 3 1 0 1.705786 -2.265576 -1.045408 4 1 0 3.071851 -1.307576 -0.463726 5 6 0 1.141060 -0.512000 0.078690 6 6 0 -0.230377 -0.320886 -0.580081 7 1 0 -0.569443 -1.304699 -0.907812 8 1 0 -0.107097 0.295785 -1.471347 9 6 0 -1.332101 0.272434 0.284528 10 1 0 -1.466972 -0.305934 1.198152 11 6 0 -1.205998 1.747932 0.582121 12 1 0 -1.103990 2.318031 -0.340798 13 1 0 -0.315929 1.923030 1.181520 14 1 0 -2.080048 2.103647 1.125471 15 6 0 1.057182 -1.245860 1.411392 16 1 0 0.501603 -2.174537 1.285770 17 1 0 0.555504 -0.640296 2.164547 18 1 0 2.055202 -1.482656 1.777055 19 8 0 1.727215 0.745034 0.463630 20 8 0 1.876108 1.582168 -0.678382 21 1 0 2.828521 1.558298 -0.810811 22 8 0 -2.596839 0.130549 -0.443120 23 8 0 -2.998244 -1.103496 -0.495777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089025 0.000000 3 H 1.762936 1.089545 0.000000 4 H 1.775164 1.090432 1.766990 0.000000 5 C 2.170015 1.524911 2.158133 2.157570 0.000000 6 C 2.696837 2.496281 2.783357 3.448450 1.533409 7 H 2.894359 2.636676 2.473638 3.668275 2.127764 8 H 2.480644 2.731823 3.166787 3.700240 2.147796 9 C 4.176839 3.902770 4.176001 4.738260 2.602736 10 H 4.719857 4.207863 4.352028 4.936197 2.845609 11 C 4.810714 4.673831 5.218772 5.360030 3.296880 12 H 4.692019 4.804173 5.422248 5.531527 3.636660 13 H 4.712541 4.472895 5.156642 4.961925 3.044408 14 H 5.877446 5.698744 6.175383 6.379973 4.279357 15 C 3.461305 2.505921 2.737950 2.752956 1.523706 16 H 3.800293 2.828989 2.625402 3.227775 2.151738 17 H 4.304832 3.455230 3.777366 3.699336 2.170285 18 H 3.698905 2.669441 2.949805 2.466846 2.159229 19 O 2.779062 2.430799 3.367704 2.623212 1.439407 20 O 2.618767 2.846395 3.868960 3.134725 2.344994 21 H 2.629571 2.911214 3.992190 2.897052 2.815114 22 O 4.991103 4.883382 4.961527 5.848305 3.828452 23 O 5.297013 5.081648 4.876518 6.073610 4.220631 6 7 8 9 10 6 C 0.000000 7 H 1.090991 0.000000 8 H 1.090796 1.758660 0.000000 9 C 1.520977 2.119120 2.141092 0.000000 10 H 2.165987 2.497634 3.055741 1.089683 0.000000 11 C 2.565649 3.455960 2.744639 1.510482 2.160085 12 H 2.790042 3.705593 2.522185 2.151170 3.063546 13 H 2.854069 3.853286 3.119173 2.135806 2.508676 14 H 3.494073 4.246527 3.728856 2.149407 2.487414 15 C 2.545457 2.833386 3.470216 3.046919 2.701904 16 H 2.730058 2.591440 3.751627 3.217550 2.715629 17 H 2.872736 3.338612 3.812481 2.816133 2.266302 18 H 3.482767 3.758848 4.288415 4.096559 3.758392 19 O 2.461236 3.370000 2.703823 3.100781 3.441930 20 O 2.840521 3.790430 2.493326 3.596555 4.273464 21 H 3.597419 4.444358 3.263142 4.490433 5.095346 22 O 2.413025 2.527095 2.698772 1.466003 2.039826 23 O 2.877616 2.471707 3.356852 2.297410 2.418739 11 12 13 14 15 11 C 0.000000 12 H 1.089586 0.000000 13 H 1.087273 1.759125 0.000000 14 H 1.088910 1.774428 1.774226 0.000000 15 C 3.843496 4.521300 3.461233 4.598169 0.000000 16 H 4.335526 5.040518 4.179626 4.999347 1.089444 17 H 3.363123 4.216915 2.880343 3.943987 1.088867 18 H 4.743415 5.376896 4.192328 5.512388 1.088956 19 O 3.102190 3.337236 2.465254 4.096231 2.304529 20 O 3.334025 3.088113 2.894901 4.379155 3.610477 21 H 4.272419 4.032710 3.740318 5.304775 3.992384 22 O 2.366745 2.650310 3.324905 2.573065 4.322683 23 O 3.536191 3.913957 4.378127 3.709082 4.483754 16 17 18 19 20 16 H 0.000000 17 H 1.768911 0.000000 18 H 1.770234 1.763183 0.000000 19 O 3.271381 2.487000 2.606772 0.000000 20 O 4.456455 3.842602 3.931208 1.423782 0.000000 21 H 4.872807 4.342025 4.067244 1.870420 0.961872 22 O 4.231173 4.163099 5.401212 4.460631 4.708482 23 O 4.070623 4.463295 5.553994 5.164058 5.568253 21 22 23 21 H 0.000000 22 O 5.622117 0.000000 23 O 6.413703 1.298755 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 2.081789 -0.839936 -1.818610 2 6 0 2.048026 -1.303064 -0.833548 3 1 0 1.681607 -2.322254 -0.952279 4 1 0 3.058428 -1.347779 -0.425959 5 6 0 1.137609 -0.523853 0.109492 6 6 0 -0.241524 -0.353088 -0.538718 7 1 0 -0.588255 -1.347576 -0.823381 8 1 0 -0.127567 0.227802 -1.454915 9 6 0 -1.329910 0.277981 0.315997 10 1 0 -1.455032 -0.263716 1.253183 11 6 0 -1.194776 1.763455 0.554034 12 1 0 -1.102663 2.296659 -0.391697 13 1 0 -0.296442 1.958241 1.134737 14 1 0 -2.060489 2.143639 1.094152 15 6 0 1.068329 -1.204760 1.470833 16 1 0 0.507903 -2.135388 1.388712 17 1 0 0.578540 -0.568227 2.206063 18 1 0 2.070137 -1.431113 1.832728 19 8 0 1.733109 0.744884 0.437483 20 8 0 1.870221 1.536171 -0.738196 21 1 0 2.820758 1.503309 -0.881716 22 8 0 -2.604416 0.112883 -0.389370 23 8 0 -3.010818 -1.120649 -0.388612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309758 0.8477977 0.7279639 ********************************************************************** 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 -- -19.36666 -19.31911 -19.31816 -19.31591 -10.36359 Alpha occ. eigenvalues -- -10.35262 -10.29254 -10.28960 -10.28652 -10.27947 Alpha occ. eigenvalues -- -1.30228 -1.24401 -1.03260 -0.98662 -0.90160 Alpha occ. eigenvalues -- -0.85287 -0.80852 -0.80019 -0.71035 -0.67581 Alpha occ. eigenvalues -- -0.63255 -0.61420 -0.59623 -0.58097 -0.57029 Alpha occ. eigenvalues -- -0.55893 -0.54567 -0.52010 -0.50619 -0.49000 Alpha occ. eigenvalues -- -0.48240 -0.47698 -0.47465 -0.45989 -0.44548 Alpha occ. eigenvalues -- -0.43691 -0.42342 -0.39467 -0.36850 -0.36119 Alpha occ. eigenvalues -- -0.35414 Alpha virt. eigenvalues -- 0.02511 0.03335 0.03689 0.04213 0.05146 Alpha virt. eigenvalues -- 0.05309 0.05651 0.05925 0.06535 0.07379 Alpha virt. eigenvalues -- 0.07737 0.08137 0.08618 0.09394 0.10200 Alpha virt. eigenvalues -- 0.10993 0.11161 0.11577 0.11927 0.12608 Alpha virt. eigenvalues -- 0.12943 0.13243 0.13620 0.13727 0.14291 Alpha virt. eigenvalues -- 0.14942 0.15117 0.15344 0.15520 0.15681 Alpha virt. eigenvalues -- 0.15869 0.16796 0.17153 0.17222 0.18088 Alpha virt. eigenvalues -- 0.18927 0.19197 0.19960 0.20333 0.21504 Alpha virt. eigenvalues -- 0.21727 0.22183 0.22955 0.23294 0.23459 Alpha virt. eigenvalues -- 0.23534 0.24098 0.24501 0.25084 0.25369 Alpha virt. eigenvalues -- 0.25881 0.25958 0.26453 0.26953 0.27656 Alpha virt. eigenvalues -- 0.27853 0.28341 0.28922 0.29236 0.29830 Alpha virt. eigenvalues -- 0.30251 0.30700 0.30910 0.31687 0.31955 Alpha virt. eigenvalues -- 0.32409 0.32907 0.33205 0.33901 0.34711 Alpha virt. eigenvalues -- 0.34986 0.35236 0.36153 0.36535 0.36838 Alpha virt. eigenvalues -- 0.37401 0.37774 0.37977 0.38159 0.38610 Alpha virt. eigenvalues -- 0.39126 0.39526 0.40139 0.40587 0.41085 Alpha virt. eigenvalues -- 0.41332 0.41594 0.41794 0.42145 0.42559 Alpha virt. eigenvalues -- 0.43142 0.43998 0.44590 0.44991 0.45155 Alpha virt. eigenvalues -- 0.45370 0.45565 0.46005 0.46670 0.47380 Alpha virt. eigenvalues -- 0.47566 0.48661 0.48712 0.49033 0.50185 Alpha virt. eigenvalues -- 0.50394 0.50788 0.50844 0.51480 0.51766 Alpha virt. eigenvalues -- 0.52681 0.52914 0.53454 0.53941 0.54385 Alpha virt. eigenvalues -- 0.54789 0.55170 0.55276 0.55955 0.56717 Alpha virt. eigenvalues -- 0.57163 0.57759 0.57875 0.58796 0.59500 Alpha virt. eigenvalues -- 0.60150 0.60767 0.61325 0.61546 0.61876 Alpha virt. eigenvalues -- 0.62540 0.63228 0.63488 0.64417 0.65136 Alpha virt. eigenvalues -- 0.65483 0.66129 0.66553 0.67147 0.67961 Alpha virt. eigenvalues -- 0.68083 0.69616 0.69910 0.70629 0.71455 Alpha virt. eigenvalues -- 0.72736 0.72844 0.73558 0.74447 0.74677 Alpha virt. eigenvalues -- 0.75868 0.76197 0.76502 0.77226 0.77847 Alpha virt. eigenvalues -- 0.78042 0.79216 0.79993 0.80240 0.80477 Alpha virt. eigenvalues -- 0.80932 0.81056 0.82009 0.82680 0.82920 Alpha virt. eigenvalues -- 0.83962 0.84369 0.84919 0.85671 0.86541 Alpha virt. eigenvalues -- 0.87070 0.87541 0.87637 0.88805 0.89305 Alpha virt. eigenvalues -- 0.89692 0.89952 0.90263 0.91207 0.91415 Alpha virt. eigenvalues -- 0.91875 0.92564 0.93220 0.93708 0.94021 Alpha virt. eigenvalues -- 0.94123 0.94901 0.95120 0.95759 0.96354 Alpha virt. eigenvalues -- 0.97661 0.98555 0.98832 0.99743 0.99796 Alpha virt. eigenvalues -- 1.00610 1.00888 1.01338 1.01468 1.02314 Alpha virt. eigenvalues -- 1.03048 1.03465 1.04084 1.04490 1.04905 Alpha virt. eigenvalues -- 1.06450 1.07083 1.07271 1.08283 1.08409 Alpha virt. eigenvalues -- 1.08823 1.09566 1.10509 1.11252 1.11716 Alpha virt. eigenvalues -- 1.12453 1.12854 1.13650 1.14172 1.14364 Alpha virt. eigenvalues -- 1.15514 1.16053 1.17129 1.17246 1.17372 Alpha virt. eigenvalues -- 1.18824 1.19361 1.20038 1.20767 1.21218 Alpha virt. eigenvalues -- 1.21907 1.22747 1.23159 1.23955 1.25017 Alpha virt. eigenvalues -- 1.25239 1.25834 1.27324 1.27860 1.29095 Alpha virt. eigenvalues -- 1.29642 1.30477 1.31313 1.31949 1.32409 Alpha virt. eigenvalues -- 1.33288 1.33987 1.34389 1.35799 1.36169 Alpha virt. eigenvalues -- 1.36346 1.37289 1.37775 1.38709 1.39764 Alpha virt. eigenvalues -- 1.40717 1.41068 1.41416 1.42099 1.42856 Alpha virt. eigenvalues -- 1.44104 1.44354 1.45361 1.46001 1.46685 Alpha virt. eigenvalues -- 1.47384 1.47805 1.48445 1.49663 1.50080 Alpha virt. eigenvalues -- 1.50886 1.51451 1.52466 1.53096 1.53436 Alpha virt. eigenvalues -- 1.54038 1.54614 1.55289 1.55658 1.56826 Alpha virt. eigenvalues -- 1.57583 1.58927 1.59353 1.60028 1.60251 Alpha virt. eigenvalues -- 1.60845 1.61711 1.61928 1.62514 1.63099 Alpha virt. eigenvalues -- 1.63392 1.63740 1.64871 1.65214 1.65543 Alpha virt. eigenvalues -- 1.66677 1.67078 1.67850 1.68376 1.68507 Alpha virt. eigenvalues -- 1.69786 1.70507 1.71255 1.71512 1.71859 Alpha virt. eigenvalues -- 1.73428 1.73955 1.74633 1.74843 1.76416 Alpha virt. eigenvalues -- 1.76988 1.77578 1.78026 1.79182 1.79499 Alpha virt. eigenvalues -- 1.80188 1.80947 1.81175 1.82100 1.83352 Alpha virt. eigenvalues -- 1.84597 1.85113 1.86129 1.86663 1.87310 Alpha virt. eigenvalues -- 1.87944 1.88180 1.89558 1.91185 1.91237 Alpha virt. eigenvalues -- 1.92336 1.93224 1.93601 1.94730 1.95373 Alpha virt. eigenvalues -- 1.96877 1.97119 1.98019 1.99049 2.00083 Alpha virt. eigenvalues -- 2.00137 2.01160 2.01623 2.02749 2.02822 Alpha virt. eigenvalues -- 2.03608 2.04338 2.05781 2.06385 2.06732 Alpha virt. eigenvalues -- 2.08997 2.09267 2.10294 2.11058 2.12135 Alpha virt. eigenvalues -- 2.12642 2.13711 2.14921 2.15542 2.15893 Alpha virt. eigenvalues -- 2.16587 2.18041 2.18710 2.18852 2.20397 Alpha virt. eigenvalues -- 2.20534 2.21215 2.22138 2.22255 2.23434 Alpha virt. eigenvalues -- 2.24927 2.26347 2.26738 2.28185 2.28938 Alpha virt. eigenvalues -- 2.29506 2.30132 2.32277 2.32850 2.33687 Alpha virt. eigenvalues -- 2.34459 2.35770 2.36518 2.37027 2.38639 Alpha virt. eigenvalues -- 2.39069 2.40701 2.41400 2.42930 2.43701 Alpha virt. eigenvalues -- 2.45176 2.47327 2.48300 2.49099 2.50032 Alpha virt. eigenvalues -- 2.51948 2.53300 2.54533 2.55580 2.57535 Alpha virt. eigenvalues -- 2.59145 2.59593 2.60925 2.62895 2.63563 Alpha virt. eigenvalues -- 2.65340 2.66439 2.67892 2.71360 2.72134 Alpha virt. eigenvalues -- 2.72768 2.75808 2.76662 2.79296 2.79834 Alpha virt. eigenvalues -- 2.81825 2.84323 2.85435 2.86961 2.88110 Alpha virt. eigenvalues -- 2.89158 2.91436 2.92190 2.95500 2.98997 Alpha virt. eigenvalues -- 2.99979 3.01213 3.04001 3.04940 3.05680 Alpha virt. eigenvalues -- 3.06942 3.08502 3.09301 3.10774 3.17420 Alpha virt. eigenvalues -- 3.18349 3.19249 3.22284 3.23328 3.26362 Alpha virt. eigenvalues -- 3.27432 3.28030 3.29557 3.30473 3.32204 Alpha virt. eigenvalues -- 3.34444 3.35139 3.35913 3.37672 3.37746 Alpha virt. eigenvalues -- 3.40881 3.41733 3.42948 3.44128 3.44836 Alpha virt. eigenvalues -- 3.45897 3.46934 3.48422 3.49750 3.49863 Alpha virt. eigenvalues -- 3.51658 3.52268 3.53113 3.54499 3.55889 Alpha virt. eigenvalues -- 3.56850 3.57432 3.59461 3.60144 3.61312 Alpha virt. eigenvalues -- 3.62719 3.63535 3.63979 3.64637 3.65734 Alpha virt. eigenvalues -- 3.66670 3.68363 3.69951 3.70980 3.71595 Alpha virt. eigenvalues -- 3.73511 3.74614 3.74779 3.75747 3.76133 Alpha virt. eigenvalues -- 3.77421 3.78158 3.80121 3.80677 3.81471 Alpha virt. eigenvalues -- 3.82138 3.83661 3.84625 3.85215 3.87296 Alpha virt. eigenvalues -- 3.87671 3.89360 3.90710 3.92251 3.93591 Alpha virt. eigenvalues -- 3.94063 3.94237 3.95657 3.96501 3.97394 Alpha virt. eigenvalues -- 3.99173 4.00115 4.01556 4.02426 4.02917 Alpha virt. eigenvalues -- 4.04270 4.06062 4.06549 4.07586 4.08262 Alpha virt. eigenvalues -- 4.10020 4.11390 4.12068 4.12419 4.13967 Alpha virt. eigenvalues -- 4.15234 4.16562 4.16706 4.18720 4.19542 Alpha virt. eigenvalues -- 4.22014 4.23112 4.23698 4.23963 4.24919 Alpha virt. eigenvalues -- 4.25733 4.28356 4.31181 4.33336 4.34101 Alpha virt. eigenvalues -- 4.34797 4.36865 4.38153 4.39399 4.40764 Alpha virt. eigenvalues -- 4.42317 4.43117 4.44643 4.45216 4.47061 Alpha virt. eigenvalues -- 4.48104 4.48925 4.50039 4.51717 4.53771 Alpha virt. eigenvalues -- 4.54577 4.56357 4.57769 4.59037 4.59954 Alpha virt. eigenvalues -- 4.61748 4.62070 4.62805 4.63180 4.66822 Alpha virt. eigenvalues -- 4.67219 4.69085 4.69885 4.70254 4.71912 Alpha virt. eigenvalues -- 4.72412 4.73576 4.74313 4.75181 4.77266 Alpha virt. eigenvalues -- 4.77442 4.79395 4.80823 4.82416 4.82887 Alpha virt. eigenvalues -- 4.86562 4.86858 4.88077 4.90587 4.91179 Alpha virt. eigenvalues -- 4.92945 4.96327 4.97176 4.98066 5.00338 Alpha virt. eigenvalues -- 5.01856 5.03169 5.04785 5.05878 5.07187 Alpha virt. eigenvalues -- 5.07763 5.10670 5.11883 5.12619 5.14708 Alpha virt. eigenvalues -- 5.15935 5.16802 5.18140 5.18926 5.19683 Alpha virt. eigenvalues -- 5.20545 5.22267 5.23580 5.24353 5.26107 Alpha virt. eigenvalues -- 5.26540 5.28377 5.29844 5.30734 5.32614 Alpha virt. eigenvalues -- 5.35086 5.35976 5.37618 5.39291 5.40799 Alpha virt. eigenvalues -- 5.43560 5.44076 5.45454 5.46386 5.48410 Alpha virt. eigenvalues -- 5.50254 5.51820 5.54827 5.57340 5.58682 Alpha virt. eigenvalues -- 5.62083 5.64205 5.66128 5.66477 5.67812 Alpha virt. eigenvalues -- 5.69267 5.71798 5.79395 5.84632 5.85493 Alpha virt. eigenvalues -- 5.86398 5.87735 5.91278 5.92698 5.93961 Alpha virt. eigenvalues -- 5.94881 5.96338 5.98811 5.99778 6.01751 Alpha virt. eigenvalues -- 6.03397 6.05814 6.08598 6.10568 6.11813 Alpha virt. eigenvalues -- 6.18307 6.22699 6.24980 6.26309 6.27250 Alpha virt. eigenvalues -- 6.31256 6.34242 6.40970 6.41821 6.46503 Alpha virt. eigenvalues -- 6.48468 6.50993 6.52332 6.55787 6.58553 Alpha virt. eigenvalues -- 6.61004 6.62361 6.64062 6.64765 6.66241 Alpha virt. eigenvalues -- 6.68173 6.70420 6.71306 6.75147 6.77300 Alpha virt. eigenvalues -- 6.79607 6.80881 6.81698 6.84501 6.87556 Alpha virt. eigenvalues -- 6.93397 6.95223 6.96995 6.99516 7.02119 Alpha virt. eigenvalues -- 7.02767 7.04528 7.06887 7.13639 7.16390 Alpha virt. eigenvalues -- 7.18529 7.21359 7.24610 7.26778 7.30343 Alpha virt. eigenvalues -- 7.36782 7.39151 7.42490 7.48037 7.55359 Alpha virt. eigenvalues -- 7.67237 7.80106 7.83633 7.89766 7.99096 Alpha virt. eigenvalues -- 8.26503 8.35444 8.43299 13.58917 15.23234 Alpha virt. eigenvalues -- 15.66871 16.23735 17.61601 17.78303 18.01210 Alpha virt. eigenvalues -- 18.30718 18.76960 19.75003 Beta occ. eigenvalues -- -19.35758 -19.31911 -19.31816 -19.29925 -10.36359 Beta occ. eigenvalues -- -10.35297 -10.29229 -10.28960 -10.28650 -10.27945 Beta occ. eigenvalues -- -1.27371 -1.24400 -1.03245 -0.96188 -0.89723 Beta occ. eigenvalues -- -0.83946 -0.80837 -0.79924 -0.70507 -0.67437 Beta occ. eigenvalues -- -0.62424 -0.60265 -0.59384 -0.56415 -0.56112 Beta occ. eigenvalues -- -0.55491 -0.52553 -0.50971 -0.49169 -0.48968 Beta occ. eigenvalues -- -0.47947 -0.47474 -0.47158 -0.45965 -0.44030 Beta occ. eigenvalues -- -0.43313 -0.41382 -0.39433 -0.36427 -0.34216 Beta virt. eigenvalues -- -0.02624 0.02516 0.03354 0.03694 0.04240 Beta virt. eigenvalues -- 0.05156 0.05385 0.05654 0.05954 0.06608 Beta virt. eigenvalues -- 0.07398 0.07761 0.08162 0.08757 0.09411 Beta virt. eigenvalues -- 0.10220 0.11018 0.11164 0.11601 0.11957 Beta virt. eigenvalues -- 0.12629 0.12975 0.13259 0.13648 0.13747 Beta virt. eigenvalues -- 0.14351 0.14987 0.15178 0.15438 0.15547 Beta virt. eigenvalues -- 0.15832 0.15939 0.16806 0.17169 0.17366 Beta virt. eigenvalues -- 0.18127 0.18965 0.19303 0.20007 0.20545 Beta virt. eigenvalues -- 0.21606 0.21758 0.22238 0.23084 0.23331 Beta virt. eigenvalues -- 0.23508 0.23824 0.24268 0.24711 0.25240 Beta virt. eigenvalues -- 0.25401 0.25976 0.26073 0.26536 0.27165 Beta virt. eigenvalues -- 0.27699 0.27957 0.28480 0.28999 0.29339 Beta virt. eigenvalues -- 0.29953 0.30430 0.30837 0.31008 0.31842 Beta virt. eigenvalues -- 0.31973 0.32435 0.32926 0.33206 0.33982 Beta virt. eigenvalues -- 0.34734 0.35030 0.35264 0.36234 0.36580 Beta virt. eigenvalues -- 0.36846 0.37401 0.37806 0.37982 0.38201 Beta virt. eigenvalues -- 0.38658 0.39143 0.39540 0.40157 0.40595 Beta virt. eigenvalues -- 0.41135 0.41373 0.41665 0.41844 0.42201 Beta virt. eigenvalues -- 0.42565 0.43167 0.44007 0.44635 0.45006 Beta virt. eigenvalues -- 0.45193 0.45390 0.45605 0.46015 0.46726 Beta virt. eigenvalues -- 0.47405 0.47613 0.48683 0.48733 0.49033 Beta virt. eigenvalues -- 0.50207 0.50421 0.50807 0.50877 0.51508 Beta virt. eigenvalues -- 0.51785 0.52687 0.52939 0.53494 0.53987 Beta virt. eigenvalues -- 0.54382 0.54827 0.55174 0.55303 0.55972 Beta virt. eigenvalues -- 0.56730 0.57174 0.57794 0.57931 0.58824 Beta virt. eigenvalues -- 0.59511 0.60168 0.60816 0.61356 0.61585 Beta virt. eigenvalues -- 0.61884 0.62572 0.63303 0.63551 0.64438 Beta virt. eigenvalues -- 0.65179 0.65580 0.66286 0.66580 0.67173 Beta virt. eigenvalues -- 0.67970 0.68136 0.69687 0.69950 0.70701 Beta virt. eigenvalues -- 0.71482 0.72756 0.72891 0.73602 0.74523 Beta virt. eigenvalues -- 0.74730 0.75901 0.76404 0.76548 0.77266 Beta virt. eigenvalues -- 0.77924 0.78122 0.79268 0.80039 0.80268 Beta virt. eigenvalues -- 0.80660 0.80992 0.81262 0.82144 0.82820 Beta virt. eigenvalues -- 0.82952 0.84032 0.84400 0.84959 0.85856 Beta virt. eigenvalues -- 0.86635 0.87141 0.87669 0.87677 0.88881 Beta virt. eigenvalues -- 0.89366 0.89781 0.90041 0.90331 0.91295 Beta virt. eigenvalues -- 0.91492 0.91918 0.92660 0.93316 0.93796 Beta virt. eigenvalues -- 0.94051 0.94152 0.95012 0.95186 0.95778 Beta virt. eigenvalues -- 0.96406 0.97740 0.98666 0.98963 0.99810 Beta virt. eigenvalues -- 0.99837 1.00665 1.00960 1.01363 1.01527 Beta virt. eigenvalues -- 1.02351 1.03162 1.03505 1.04131 1.04591 Beta virt. eigenvalues -- 1.04957 1.06487 1.07141 1.07511 1.08295 Beta virt. eigenvalues -- 1.08491 1.08832 1.09606 1.10588 1.11274 Beta virt. eigenvalues -- 1.11749 1.12489 1.12880 1.13728 1.14221 Beta virt. eigenvalues -- 1.14420 1.15573 1.16092 1.17166 1.17289 Beta virt. eigenvalues -- 1.17409 1.18925 1.19405 1.20142 1.20803 Beta virt. eigenvalues -- 1.21251 1.21931 1.22839 1.23178 1.23993 Beta virt. eigenvalues -- 1.25067 1.25271 1.25878 1.27341 1.27904 Beta virt. eigenvalues -- 1.29219 1.29678 1.30567 1.31357 1.32011 Beta virt. eigenvalues -- 1.32462 1.33334 1.34200 1.34476 1.35870 Beta virt. eigenvalues -- 1.36231 1.36468 1.37348 1.37801 1.38727 Beta virt. eigenvalues -- 1.39915 1.40860 1.41122 1.41483 1.42120 Beta virt. eigenvalues -- 1.42915 1.44166 1.44396 1.45461 1.46068 Beta virt. eigenvalues -- 1.46825 1.47422 1.47833 1.48675 1.49791 Beta virt. eigenvalues -- 1.50137 1.50960 1.51504 1.52486 1.53135 Beta virt. eigenvalues -- 1.53476 1.54105 1.54661 1.55381 1.55751 Beta virt. eigenvalues -- 1.56922 1.57626 1.58987 1.59387 1.60076 Beta virt. eigenvalues -- 1.60350 1.60908 1.61749 1.61961 1.62544 Beta virt. eigenvalues -- 1.63116 1.63428 1.63808 1.64886 1.65274 Beta virt. eigenvalues -- 1.65582 1.66711 1.67119 1.67919 1.68401 Beta virt. eigenvalues -- 1.68580 1.69869 1.70587 1.71312 1.71597 Beta virt. eigenvalues -- 1.71965 1.73459 1.74018 1.74718 1.74887 Beta virt. eigenvalues -- 1.76461 1.77079 1.77633 1.78052 1.79373 Beta virt. eigenvalues -- 1.79547 1.80295 1.80999 1.81193 1.82185 Beta virt. eigenvalues -- 1.83408 1.84651 1.85174 1.86214 1.86744 Beta virt. eigenvalues -- 1.87355 1.88011 1.88235 1.89600 1.91256 Beta virt. eigenvalues -- 1.91311 1.92374 1.93261 1.93672 1.94845 Beta virt. eigenvalues -- 1.95525 1.96921 1.97256 1.98212 1.99250 Beta virt. eigenvalues -- 2.00162 2.00216 2.01359 2.01704 2.02883 Beta virt. eigenvalues -- 2.02948 2.03760 2.04423 2.05961 2.06628 Beta virt. eigenvalues -- 2.06995 2.09217 2.09427 2.10688 2.11416 Beta virt. eigenvalues -- 2.12171 2.13182 2.13903 2.15278 2.15907 Beta virt. eigenvalues -- 2.16248 2.16869 2.18321 2.19002 2.19226 Beta virt. eigenvalues -- 2.20545 2.20759 2.21276 2.22361 2.22558 Beta virt. eigenvalues -- 2.24052 2.25070 2.26708 2.26999 2.28362 Beta virt. eigenvalues -- 2.29148 2.29783 2.30679 2.32488 2.33130 Beta virt. eigenvalues -- 2.34014 2.34723 2.35843 2.36725 2.37285 Beta virt. eigenvalues -- 2.38770 2.39344 2.40859 2.41549 2.43013 Beta virt. eigenvalues -- 2.43836 2.45438 2.47489 2.48490 2.49564 Beta virt. eigenvalues -- 2.50216 2.52108 2.53485 2.54780 2.55717 Beta virt. eigenvalues -- 2.57686 2.59269 2.59756 2.61082 2.63111 Beta virt. eigenvalues -- 2.63804 2.65460 2.66807 2.68171 2.71807 Beta virt. eigenvalues -- 2.72406 2.73063 2.75884 2.76754 2.79480 Beta virt. eigenvalues -- 2.80115 2.82034 2.84607 2.85609 2.87120 Beta virt. eigenvalues -- 2.88277 2.89527 2.91662 2.92425 2.95757 Beta virt. eigenvalues -- 2.99155 3.00220 3.01459 3.04145 3.05171 Beta virt. eigenvalues -- 3.05959 3.07272 3.08650 3.09515 3.10842 Beta virt. eigenvalues -- 3.17465 3.18408 3.19385 3.22417 3.23474 Beta virt. eigenvalues -- 3.26404 3.27488 3.28897 3.30250 3.30972 Beta virt. eigenvalues -- 3.32360 3.34550 3.35189 3.36001 3.37713 Beta virt. eigenvalues -- 3.37979 3.40975 3.41815 3.43426 3.44212 Beta virt. eigenvalues -- 3.44913 3.45978 3.46986 3.48458 3.49789 Beta virt. eigenvalues -- 3.49939 3.51760 3.52300 3.53210 3.54589 Beta virt. eigenvalues -- 3.55935 3.56923 3.57471 3.59482 3.60231 Beta virt. eigenvalues -- 3.61362 3.62793 3.63561 3.64081 3.64701 Beta virt. eigenvalues -- 3.65799 3.66694 3.68399 3.69982 3.71028 Beta virt. eigenvalues -- 3.71672 3.73539 3.74626 3.74802 3.75787 Beta virt. eigenvalues -- 3.76155 3.77455 3.78182 3.80147 3.80722 Beta virt. eigenvalues -- 3.81490 3.82155 3.83709 3.84662 3.85259 Beta virt. eigenvalues -- 3.87328 3.87749 3.89395 3.90733 3.92303 Beta virt. eigenvalues -- 3.93677 3.94087 3.94261 3.95709 3.96549 Beta virt. eigenvalues -- 3.97467 3.99222 4.00195 4.01678 4.02487 Beta virt. eigenvalues -- 4.03012 4.04337 4.06160 4.06568 4.07637 Beta virt. eigenvalues -- 4.08339 4.10119 4.11473 4.12164 4.12516 Beta virt. eigenvalues -- 4.14016 4.15267 4.16655 4.16766 4.18789 Beta virt. eigenvalues -- 4.19718 4.22063 4.23178 4.23748 4.24070 Beta virt. eigenvalues -- 4.25044 4.26102 4.28520 4.31407 4.33388 Beta virt. eigenvalues -- 4.34519 4.34892 4.36932 4.38379 4.39875 Beta virt. eigenvalues -- 4.41168 4.42440 4.43474 4.44806 4.45422 Beta virt. eigenvalues -- 4.47331 4.48471 4.48980 4.50158 4.52275 Beta virt. eigenvalues -- 4.54289 4.54633 4.56452 4.58016 4.59184 Beta virt. eigenvalues -- 4.60056 4.61981 4.62215 4.62894 4.63234 Beta virt. eigenvalues -- 4.66997 4.67498 4.69281 4.69966 4.70273 Beta virt. eigenvalues -- 4.71997 4.72476 4.73637 4.74552 4.75857 Beta virt. eigenvalues -- 4.77413 4.77952 4.79725 4.80940 4.82856 Beta virt. eigenvalues -- 4.83047 4.86636 4.87020 4.88238 4.90684 Beta virt. eigenvalues -- 4.91269 4.93481 4.96389 4.97309 4.98129 Beta virt. eigenvalues -- 5.00431 5.01948 5.03258 5.04835 5.05937 Beta virt. eigenvalues -- 5.07239 5.07903 5.10706 5.11910 5.12697 Beta virt. eigenvalues -- 5.14749 5.15979 5.16821 5.18243 5.18980 Beta virt. eigenvalues -- 5.19750 5.20560 5.22328 5.23623 5.24369 Beta virt. eigenvalues -- 5.26161 5.26636 5.28408 5.29917 5.30771 Beta virt. eigenvalues -- 5.32661 5.35157 5.35999 5.37681 5.39317 Beta virt. eigenvalues -- 5.40820 5.43573 5.44097 5.45516 5.46402 Beta virt. eigenvalues -- 5.48442 5.50347 5.51864 5.54853 5.57362 Beta virt. eigenvalues -- 5.58787 5.62098 5.64246 5.66213 5.66687 Beta virt. eigenvalues -- 5.67900 5.69339 5.71950 5.79875 5.84991 Beta virt. eigenvalues -- 5.85603 5.86516 5.87892 5.91373 5.93293 Beta virt. eigenvalues -- 5.94225 5.95431 5.96769 5.98921 6.00752 Beta virt. eigenvalues -- 6.02410 6.03502 6.06052 6.08935 6.10858 Beta virt. eigenvalues -- 6.12355 6.18701 6.24618 6.26915 6.27425 Beta virt. eigenvalues -- 6.30217 6.33229 6.34806 6.40994 6.42307 Beta virt. eigenvalues -- 6.46829 6.48747 6.52411 6.54321 6.56754 Beta virt. eigenvalues -- 6.59080 6.61138 6.63284 6.64859 6.65197 Beta virt. eigenvalues -- 6.67371 6.69454 6.71447 6.72339 6.75281 Beta virt. eigenvalues -- 6.77566 6.81649 6.84059 6.84447 6.86621 Beta virt. eigenvalues -- 6.87901 6.94787 6.95397 6.97219 7.02732 Beta virt. eigenvalues -- 7.03395 7.04168 7.05493 7.06904 7.13711 Beta virt. eigenvalues -- 7.18566 7.19791 7.23576 7.24776 7.27773 Beta virt. eigenvalues -- 7.33006 7.37013 7.40387 7.42673 7.51088 Beta virt. eigenvalues -- 7.55448 7.67248 7.80123 7.84627 7.89784 Beta virt. eigenvalues -- 8.00314 8.26513 8.36454 8.43303 13.61778 Beta virt. eigenvalues -- 15.24634 15.66885 16.23744 17.61593 17.78304 Beta virt. eigenvalues -- 18.01224 18.30722 18.76960 19.75020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.424254 0.466807 -0.000237 -0.023940 -0.100574 -0.012067 2 C 0.466807 7.301534 0.502485 0.457346 -0.688886 0.044235 3 H -0.000237 0.502485 0.413449 0.004673 -0.004915 -0.028215 4 H -0.023940 0.457346 0.004673 0.415379 -0.056747 0.001359 5 C -0.100574 -0.688886 -0.004915 -0.056747 6.571991 -0.277132 6 C -0.012067 0.044235 -0.028215 0.001359 -0.277132 6.661485 7 H -0.001421 -0.022978 -0.024694 0.000585 -0.080232 0.285852 8 H -0.059652 -0.155436 -0.011056 0.001707 -0.277826 0.180001 9 C -0.001401 0.005585 0.010533 -0.003567 0.192061 -0.194510 10 H -0.000068 -0.002916 0.000425 -0.000652 0.032299 -0.052146 11 C -0.001573 -0.001169 0.001722 0.001669 0.000046 0.018624 12 H -0.000709 -0.000236 0.000041 0.000458 0.030524 -0.031593 13 H -0.000613 -0.002022 0.000003 0.000737 -0.039452 -0.000445 14 H 0.000144 0.003129 0.000397 0.000046 -0.004927 -0.005235 15 C 0.006306 -0.214444 -0.036775 -0.030296 -0.821124 -0.070366 16 H -0.008226 -0.047951 -0.011233 0.002481 -0.059500 0.004768 17 H 0.001735 0.035948 0.002916 -0.002066 -0.078518 -0.102331 18 H 0.001960 -0.061799 -0.007361 -0.021378 -0.133260 0.002891 19 O 0.013129 0.053827 -0.009813 -0.017807 -0.499699 0.112420 20 O 0.026545 -0.035472 -0.008709 -0.000168 -0.118302 -0.053602 21 H 0.002930 -0.028499 0.000239 0.001547 0.046627 0.015454 22 O 0.000439 0.002829 -0.000077 0.000259 -0.021952 0.070696 23 O 0.001045 0.001255 0.000432 -0.000029 0.012788 0.070613 7 8 9 10 11 12 1 H -0.001421 -0.059652 -0.001401 -0.000068 -0.001573 -0.000709 2 C -0.022978 -0.155436 0.005585 -0.002916 -0.001169 -0.000236 3 H -0.024694 -0.011056 0.010533 0.000425 0.001722 0.000041 4 H 0.000585 0.001707 -0.003567 -0.000652 0.001669 0.000458 5 C -0.080232 -0.277826 0.192061 0.032299 0.000046 0.030524 6 C 0.285852 0.180001 -0.194510 -0.052146 0.018624 -0.031593 7 H 0.798380 -0.089336 -0.200033 -0.045028 0.023296 -0.001145 8 H -0.089336 1.221346 -0.211758 0.001554 -0.054857 -0.043145 9 C -0.200033 -0.211758 6.395016 0.261118 -0.225072 -0.007499 10 H -0.045028 0.001554 0.261118 0.647177 -0.089951 -0.003956 11 C 0.023296 -0.054857 -0.225072 -0.089951 6.166547 0.408179 12 H -0.001145 -0.043145 -0.007499 -0.003956 0.408179 0.432639 13 H 0.000556 0.029001 0.005860 0.022839 0.279461 -0.012406 14 H 0.004600 -0.012466 -0.051840 -0.057987 0.494645 -0.020501 15 C 0.051846 0.075286 -0.072520 0.014287 -0.004309 -0.007105 16 H 0.006366 0.025391 -0.015715 -0.005247 0.000884 0.000017 17 H -0.001346 0.010081 -0.004730 -0.010033 -0.002900 -0.001929 18 H 0.006707 -0.000357 0.010909 0.004719 -0.002271 -0.000341 19 O -0.018467 0.022024 -0.007073 0.002475 -0.036016 -0.000945 20 O 0.037507 -0.040706 -0.011047 -0.005236 0.013722 -0.013008 21 H -0.002675 -0.000714 0.005707 0.000486 0.000090 0.000815 22 O 0.042695 0.010316 -0.212036 -0.068387 0.032232 0.009251 23 O -0.062749 -0.030950 -0.084595 0.053570 -0.013512 -0.003522 13 14 15 16 17 18 1 H -0.000613 0.000144 0.006306 -0.008226 0.001735 0.001960 2 C -0.002022 0.003129 -0.214444 -0.047951 0.035948 -0.061799 3 H 0.000003 0.000397 -0.036775 -0.011233 0.002916 -0.007361 4 H 0.000737 0.000046 -0.030296 0.002481 -0.002066 -0.021378 5 C -0.039452 -0.004927 -0.821124 -0.059500 -0.078518 -0.133260 6 C -0.000445 -0.005235 -0.070366 0.004768 -0.102331 0.002891 7 H 0.000556 0.004600 0.051846 0.006366 -0.001346 0.006707 8 H 0.029001 -0.012466 0.075286 0.025391 0.010081 -0.000357 9 C 0.005860 -0.051840 -0.072520 -0.015715 -0.004730 0.010909 10 H 0.022839 -0.057987 0.014287 -0.005247 -0.010033 0.004719 11 C 0.279461 0.494645 -0.004309 0.000884 -0.002900 -0.002271 12 H -0.012406 -0.020501 -0.007105 0.000017 -0.001929 -0.000341 13 H 0.375116 -0.051014 0.012129 0.000843 0.005822 -0.002026 14 H -0.051014 0.529019 -0.002994 -0.000664 0.000221 -0.000115 15 C 0.012129 -0.002994 7.029392 0.418250 0.338708 0.561449 16 H 0.000843 -0.000664 0.418250 0.394514 -0.020713 -0.004558 17 H 0.005822 0.000221 0.338708 -0.020713 0.492113 -0.031128 18 H -0.002026 -0.000115 0.561449 -0.004558 -0.031128 0.481913 19 O 0.021998 -0.005039 0.073553 -0.002820 0.042612 0.020536 20 O 0.004020 0.008160 0.039237 0.003229 -0.005726 0.003730 21 H -0.001768 -0.000459 -0.006605 0.000040 -0.001955 -0.000596 22 O -0.004062 0.033989 0.005449 0.000382 0.004549 -0.000946 23 O -0.001836 -0.006487 -0.009142 -0.001974 -0.004461 0.000127 19 20 21 22 23 1 H 0.013129 0.026545 0.002930 0.000439 0.001045 2 C 0.053827 -0.035472 -0.028499 0.002829 0.001255 3 H -0.009813 -0.008709 0.000239 -0.000077 0.000432 4 H -0.017807 -0.000168 0.001547 0.000259 -0.000029 5 C -0.499699 -0.118302 0.046627 -0.021952 0.012788 6 C 0.112420 -0.053602 0.015454 0.070696 0.070613 7 H -0.018467 0.037507 -0.002675 0.042695 -0.062749 8 H 0.022024 -0.040706 -0.000714 0.010316 -0.030950 9 C -0.007073 -0.011047 0.005707 -0.212036 -0.084595 10 H 0.002475 -0.005236 0.000486 -0.068387 0.053570 11 C -0.036016 0.013722 0.000090 0.032232 -0.013512 12 H -0.000945 -0.013008 0.000815 0.009251 -0.003522 13 H 0.021998 0.004020 -0.001768 -0.004062 -0.001836 14 H -0.005039 0.008160 -0.000459 0.033989 -0.006487 15 C 0.073553 0.039237 -0.006605 0.005449 -0.009142 16 H -0.002820 0.003229 0.000040 0.000382 -0.001974 17 H 0.042612 -0.005726 -0.001955 0.004549 -0.004461 18 H 0.020536 0.003730 -0.000596 -0.000946 0.000127 19 O 9.064156 -0.222135 0.025987 -0.001142 0.001093 20 O -0.222135 8.630463 0.073300 0.002182 -0.000738 21 H 0.025987 0.073300 0.751797 -0.000279 0.000052 22 O -0.001142 0.002182 -0.000279 8.649971 -0.282404 23 O 0.001093 -0.000738 0.000052 -0.282404 8.763338 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002138 0.004355 -0.000248 0.000404 0.008532 -0.005255 2 C 0.004355 0.011957 -0.001710 0.000914 0.012090 -0.002175 3 H -0.000248 -0.001710 0.001821 -0.001561 0.004804 -0.001269 4 H 0.000404 0.000914 -0.001561 0.002386 -0.006394 0.002601 5 C 0.008532 0.012090 0.004804 -0.006394 -0.018286 0.025257 6 C -0.005255 -0.002175 -0.001269 0.002601 0.025257 0.051668 7 H -0.004176 -0.012099 -0.000824 0.000410 -0.000701 -0.036159 8 H -0.006697 -0.014433 -0.001054 0.000862 -0.022251 -0.038843 9 C 0.001732 0.002203 0.000453 -0.000406 0.007685 0.022905 10 H 0.000299 0.001042 0.000195 -0.000091 -0.005314 -0.000901 11 C -0.001098 -0.002009 0.000225 -0.000046 0.000683 -0.010006 12 H 0.000063 0.000310 0.000086 -0.000048 -0.001090 0.002312 13 H -0.000311 -0.001264 -0.000094 0.000020 -0.002815 -0.004015 14 H 0.000010 0.000040 0.000008 0.000005 0.001927 0.002495 15 C 0.000683 0.003562 -0.000550 0.001249 -0.010926 0.010834 16 H -0.000166 -0.001217 -0.000499 0.000171 -0.003113 -0.002436 17 H 0.000106 0.000915 0.000048 0.000122 -0.001011 0.004271 18 H -0.000212 -0.001206 0.000300 -0.000558 0.004424 -0.000416 19 O 0.001038 0.002219 -0.000258 0.000374 0.005488 -0.001466 20 O -0.001220 -0.002029 -0.000126 0.000216 0.000435 -0.000975 21 H 0.000069 -0.000012 0.000014 -0.000049 -0.000498 0.000059 22 O -0.000633 -0.002262 -0.000296 0.000073 0.002629 -0.016453 23 O 0.000314 0.001454 0.000171 -0.000003 -0.000014 0.012218 7 8 9 10 11 12 1 H -0.004176 -0.006697 0.001732 0.000299 -0.001098 0.000063 2 C -0.012099 -0.014433 0.002203 0.001042 -0.002009 0.000310 3 H -0.000824 -0.001054 0.000453 0.000195 0.000225 0.000086 4 H 0.000410 0.000862 -0.000406 -0.000091 -0.000046 -0.000048 5 C -0.000701 -0.022251 0.007685 -0.005314 0.000683 -0.001090 6 C -0.036159 -0.038843 0.022905 -0.000901 -0.010006 0.002312 7 H 0.026871 0.025805 -0.004838 0.004482 0.002691 0.000560 8 H 0.025805 0.076144 -0.031341 -0.000754 0.001897 -0.002968 9 C -0.004838 -0.031341 -0.005939 0.010449 -0.002779 0.000723 10 H 0.004482 -0.000754 0.010449 0.006424 -0.006151 0.000495 11 C 0.002691 0.001897 -0.002779 -0.006151 0.022466 0.001793 12 H 0.000560 -0.002968 0.000723 0.000495 0.001793 -0.003369 13 H 0.001651 0.006111 0.003746 0.000974 -0.005037 0.002490 14 H -0.001040 -0.002331 -0.012279 -0.000796 0.003299 -0.001221 15 C -0.001211 -0.000099 -0.000963 -0.000677 -0.002934 -0.000360 16 H 0.001444 0.001453 0.001929 0.000038 -0.000321 -0.000114 17 H -0.000868 -0.000289 0.000010 -0.000296 -0.000511 -0.000063 18 H 0.000291 -0.000089 -0.000711 -0.000149 0.000479 0.000035 19 O -0.003130 -0.006144 0.002631 0.000067 -0.001313 -0.000042 20 O 0.000847 0.003063 -0.000322 0.000043 0.000111 0.000122 21 H 0.000046 0.000238 -0.000187 -0.000037 0.000102 -0.000040 22 O 0.007449 0.030535 -0.040069 -0.006478 0.009448 -0.000537 23 O -0.012626 -0.012071 0.022811 -0.004018 -0.003396 -0.000287 13 14 15 16 17 18 1 H -0.000311 0.000010 0.000683 -0.000166 0.000106 -0.000212 2 C -0.001264 0.000040 0.003562 -0.001217 0.000915 -0.001206 3 H -0.000094 0.000008 -0.000550 -0.000499 0.000048 0.000300 4 H 0.000020 0.000005 0.001249 0.000171 0.000122 -0.000558 5 C -0.002815 0.001927 -0.010926 -0.003113 -0.001011 0.004424 6 C -0.004015 0.002495 0.010834 -0.002436 0.004271 -0.000416 7 H 0.001651 -0.001040 -0.001211 0.001444 -0.000868 0.000291 8 H 0.006111 -0.002331 -0.000099 0.001453 -0.000289 -0.000089 9 C 0.003746 -0.012279 -0.000963 0.001929 0.000010 -0.000711 10 H 0.000974 -0.000796 -0.000677 0.000038 -0.000296 -0.000149 11 C -0.005037 0.003299 -0.002934 -0.000321 -0.000511 0.000479 12 H 0.002490 -0.001221 -0.000360 -0.000114 -0.000063 0.000035 13 H 0.004825 -0.004892 -0.000162 0.000071 -0.000308 0.000092 14 H -0.004892 0.009569 0.000380 0.000016 0.000046 0.000004 15 C -0.000162 0.000380 -0.000410 0.001666 -0.000774 -0.001587 16 H 0.000071 0.000016 0.001666 0.002923 -0.000883 -0.000518 17 H -0.000308 0.000046 -0.000774 -0.000883 -0.000710 0.000048 18 H 0.000092 0.000004 -0.001587 -0.000518 0.000048 0.000320 19 O -0.002252 0.000812 0.001904 -0.000123 0.000593 -0.000703 20 O 0.000485 -0.000166 0.000131 0.000115 -0.000078 0.000075 21 H 0.000183 -0.000004 0.000023 0.000007 0.000012 0.000008 22 O -0.000951 0.005829 0.000033 -0.000204 -0.000265 0.000046 23 O 0.000322 -0.000416 0.001067 0.000499 0.000334 -0.000022 19 20 21 22 23 1 H 0.001038 -0.001220 0.000069 -0.000633 0.000314 2 C 0.002219 -0.002029 -0.000012 -0.002262 0.001454 3 H -0.000258 -0.000126 0.000014 -0.000296 0.000171 4 H 0.000374 0.000216 -0.000049 0.000073 -0.000003 5 C 0.005488 0.000435 -0.000498 0.002629 -0.000014 6 C -0.001466 -0.000975 0.000059 -0.016453 0.012218 7 H -0.003130 0.000847 0.000046 0.007449 -0.012626 8 H -0.006144 0.003063 0.000238 0.030535 -0.012071 9 C 0.002631 -0.000322 -0.000187 -0.040069 0.022811 10 H 0.000067 0.000043 -0.000037 -0.006478 -0.004018 11 C -0.001313 0.000111 0.000102 0.009448 -0.003396 12 H -0.000042 0.000122 -0.000040 -0.000537 -0.000287 13 H -0.002252 0.000485 0.000183 -0.000951 0.000322 14 H 0.000812 -0.000166 -0.000004 0.005829 -0.000416 15 C 0.001904 0.000131 0.000023 0.000033 0.001067 16 H -0.000123 0.000115 0.000007 -0.000204 0.000499 17 H 0.000593 -0.000078 0.000012 -0.000265 0.000334 18 H -0.000703 0.000075 0.000008 0.000046 -0.000022 19 O 0.002526 -0.001637 -0.000202 -0.000571 0.000230 20 O -0.001637 0.000651 0.000177 0.000090 -0.000049 21 H -0.000202 0.000177 0.000050 0.000016 -0.000007 22 O -0.000571 0.000090 0.000016 0.474479 -0.167082 23 O 0.000230 -0.000049 -0.000007 -0.167082 0.862791 Mulliken charges and spin densities: 1 2 1 H 0.265188 -0.000275 2 C -1.613171 0.000646 3 H 0.205770 -0.000363 4 H 0.268403 0.000651 5 C 2.376710 0.001541 6 C -0.640756 0.014250 7 H 0.291713 -0.005122 8 H 0.411551 0.006742 9 C 0.416607 -0.022557 10 H 0.300658 -0.001154 11 C -1.009485 0.007592 12 H 0.266116 -0.001148 13 H 0.357260 -0.001131 14 H 0.145377 0.001295 15 C -1.350210 0.000879 16 H 0.321435 0.000738 17 H 0.333130 0.000451 18 H 0.171195 -0.000050 19 O -0.632852 0.000041 20 O -0.327245 -0.000039 21 H 0.118479 -0.000031 22 O -0.273956 0.294827 23 O -0.401915 0.702219 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.873810 0.000659 5 C 2.376710 0.001541 6 C 0.062508 0.015870 9 C 0.717265 -0.023711 11 C -0.240733 0.006607 15 C -0.524450 0.002018 19 O -0.632852 0.000041 20 O -0.208766 -0.000071 22 O -0.273956 0.294827 23 O -0.401915 0.702219 Electronic spatial extent (au): = 1689.5324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5378 Y= -0.2381 Z= 0.4328 Tot= 3.5721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4475 YY= -61.7977 ZZ= -59.9078 XY= -3.9384 XZ= -5.5634 YZ= -1.1305 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0632 YY= 0.5867 ZZ= 2.4765 XY= -3.9384 XZ= -5.5634 YZ= -1.1305 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 54.8868 YYY= 3.3183 ZZZ= -3.6818 XYY= 2.8022 XXY= 19.5271 XXZ= -1.3479 XZZ= -0.4959 YZZ= 2.5973 YYZ= -1.5857 XYZ= -4.1510 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.2122 YYYY= -548.5820 ZZZZ= -300.3809 XXXY= 29.1187 XXXZ= -53.1298 YYYX= 22.8952 YYYZ= -2.1794 ZZZX= -0.5959 ZZZY= -4.8126 XXYY= -296.0873 XXZZ= -251.9076 YYZZ= -140.6650 XXYZ= -20.1761 YYXZ= -5.1633 ZZXY= 10.4953 N-N= 6.046199682947D+02 E-N=-2.467149050752D+03 KE= 5.340868742580D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.03014 -0.01076 -0.01005 2 C(13) 0.00083 0.92922 0.33157 0.30995 3 H(1) 0.00000 0.01204 0.00430 0.00402 4 H(1) 0.00014 0.60461 0.21574 0.20168 5 C(13) -0.00066 -0.74223 -0.26485 -0.24758 6 C(13) 0.00415 4.66602 1.66495 1.55642 7 H(1) -0.00042 -1.86269 -0.66465 -0.62133 8 H(1) -0.00019 -0.83699 -0.29866 -0.27919 9 C(13) -0.01028 -11.56096 -4.12524 -3.85632 10 H(1) 0.00311 13.91271 4.96440 4.64078 11 C(13) 0.00055 0.62304 0.22232 0.20782 12 H(1) -0.00013 -0.58684 -0.20940 -0.19575 13 H(1) -0.00039 -1.72570 -0.61577 -0.57563 14 H(1) -0.00011 -0.47193 -0.16840 -0.15742 15 C(13) 0.00000 0.00087 0.00031 0.00029 16 H(1) 0.00001 0.06187 0.02208 0.02064 17 H(1) 0.00002 0.09434 0.03366 0.03147 18 H(1) 0.00006 0.25516 0.09105 0.08511 19 O(17) 0.00010 -0.06163 -0.02199 -0.02056 20 O(17) 0.00003 -0.01732 -0.00618 -0.00578 21 H(1) 0.00000 0.00824 0.00294 0.00275 22 O(17) 0.04061 -24.61836 -8.78444 -8.21180 23 O(17) 0.03967 -24.04618 -8.58028 -8.02094 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001877 -0.001124 -0.000753 2 Atom 0.002671 -0.001327 -0.001345 3 Atom 0.001959 -0.000661 -0.001298 4 Atom 0.001405 -0.000709 -0.000696 5 Atom 0.005411 -0.002747 -0.002664 6 Atom 0.010505 -0.000170 -0.010336 7 Atom 0.015565 -0.005732 -0.009832 8 Atom 0.006260 -0.004351 -0.001909 9 Atom 0.011521 -0.004236 -0.007285 10 Atom 0.002946 -0.007616 0.004670 11 Atom 0.000271 0.003789 -0.004060 12 Atom -0.000660 0.004692 -0.004033 13 Atom 0.000684 0.000415 -0.001099 14 Atom -0.003814 0.005191 -0.001378 15 Atom 0.002338 -0.001652 -0.000686 16 Atom 0.002055 -0.001220 -0.000836 17 Atom 0.001544 -0.001714 0.000170 18 Atom 0.001235 -0.000831 -0.000404 19 Atom 0.001543 -0.000565 -0.000978 20 Atom 0.001575 -0.000365 -0.001210 21 Atom 0.001067 -0.000397 -0.000670 22 Atom -0.211835 -0.801761 1.013597 23 Atom -0.396681 -1.379322 1.776003 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000134 -0.000931 0.000026 2 Atom -0.000972 -0.000885 0.000342 3 Atom -0.001192 -0.000371 0.000212 4 Atom -0.000253 0.000049 0.000019 5 Atom 0.000082 0.001281 0.000019 6 Atom -0.012090 -0.008713 0.010590 7 Atom -0.004213 -0.003112 0.001232 8 Atom 0.002900 -0.005053 -0.001578 9 Atom 0.006011 0.009466 0.004564 10 Atom 0.002775 0.014828 0.002925 11 Atom 0.007949 0.002279 0.002833 12 Atom 0.005547 0.000032 0.000260 13 Atom 0.003081 0.001900 0.001869 14 Atom 0.002975 0.001667 0.005858 15 Atom -0.000572 0.001783 -0.000306 16 Atom -0.001660 0.002155 -0.000936 17 Atom 0.000041 0.002444 0.000048 18 Atom -0.000338 0.000990 -0.000170 19 Atom 0.000979 0.000688 0.000416 20 Atom 0.001150 -0.000198 -0.000099 21 Atom 0.000656 -0.000147 -0.000057 22 Atom -0.200055 -1.015088 0.366067 23 Atom -0.392643 -1.874718 0.649849 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.604 -0.216 -0.202 0.0951 0.9814 0.1666 1 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 0.2904 -0.1874 0.9384 Bcc 0.0022 1.162 0.415 0.388 0.9522 -0.0408 -0.3029 Baa -0.0017 -0.225 -0.080 -0.075 0.0240 0.7297 -0.6833 2 C(13) Bbb -0.0014 -0.190 -0.068 -0.063 0.3052 0.6455 0.7001 Bcc 0.0031 0.415 0.148 0.138 0.9520 -0.2253 -0.2072 Baa -0.0014 -0.727 -0.259 -0.243 0.0078 -0.2771 0.9608 3 H(1) Bbb -0.0011 -0.590 -0.210 -0.197 0.3772 0.8907 0.2538 Bcc 0.0025 1.317 0.470 0.439 0.9261 -0.3604 -0.1115 Baa -0.0008 -0.400 -0.143 -0.134 0.1151 0.9003 -0.4198 4 H(1) Bbb -0.0007 -0.366 -0.130 -0.122 0.0297 0.4193 0.9074 Bcc 0.0014 0.766 0.273 0.256 0.9929 -0.1169 0.0215 Baa -0.0029 -0.384 -0.137 -0.128 -0.1523 -0.0505 0.9870 5 C(13) Bbb -0.0027 -0.369 -0.132 -0.123 -0.0177 0.9987 0.0484 Bcc 0.0056 0.753 0.269 0.251 0.9882 0.0101 0.1530 Baa -0.0170 -2.288 -0.816 -0.763 0.0514 -0.5041 0.8621 6 C(13) Bbb -0.0065 -0.868 -0.310 -0.290 0.6560 0.6679 0.3514 Bcc 0.0235 3.156 1.126 1.053 0.7530 -0.5475 -0.3650 Baa -0.0103 -5.517 -1.969 -1.840 0.0882 -0.1811 0.9795 7 H(1) Bbb -0.0064 -3.433 -1.225 -1.145 0.2074 0.9651 0.1598 Bcc 0.0168 8.950 3.194 2.985 0.9743 -0.1891 -0.1227 Baa -0.0052 -2.760 -0.985 -0.921 -0.1207 0.9540 0.2745 8 H(1) Bbb -0.0043 -2.288 -0.816 -0.763 0.4661 -0.1897 0.8642 Bcc 0.0095 5.048 1.801 1.684 0.8765 0.2323 -0.4218 Baa -0.0119 -1.592 -0.568 -0.531 -0.2847 -0.3170 0.9047 9 C(13) Bbb -0.0060 -0.808 -0.288 -0.270 -0.4066 0.8946 0.1855 Bcc 0.0179 2.400 0.856 0.801 0.8681 0.3150 0.3836 Baa -0.0110 -5.893 -2.103 -1.966 0.7277 -0.0038 -0.6859 10 H(1) Bbb -0.0082 -4.386 -1.565 -1.463 -0.0990 0.9889 -0.1105 Bcc 0.0193 10.279 3.668 3.429 0.6787 0.1483 0.7193 Baa -0.0061 -0.820 -0.293 -0.274 0.7801 -0.6256 -0.0027 11 C(13) Bbb -0.0049 -0.662 -0.236 -0.221 -0.1444 -0.1842 0.9722 Bcc 0.0110 1.482 0.529 0.494 0.6087 0.7581 0.2340 Baa -0.0042 -2.248 -0.802 -0.750 0.7099 -0.4578 0.5352 12 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 -0.4621 0.2706 0.8445 Bcc 0.0082 4.364 1.557 1.456 0.5315 0.8468 0.0195 Baa -0.0025 -1.355 -0.483 -0.452 -0.6465 0.7528 -0.1239 13 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 -0.3870 -0.1836 0.9036 Bcc 0.0048 2.578 0.920 0.860 0.6575 0.6322 0.4100 Baa -0.0048 -2.580 -0.921 -0.861 0.3798 -0.5481 0.7453 14 H(1) Bbb -0.0047 -2.486 -0.887 -0.829 0.8912 0.0007 -0.4537 Bcc 0.0095 5.067 1.808 1.690 0.2482 0.8364 0.4887 Baa -0.0017 -0.234 -0.083 -0.078 0.0520 0.9793 0.1954 15 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 -0.4346 -0.1540 0.8874 Bcc 0.0032 0.436 0.156 0.145 0.8991 -0.1310 0.4176 Baa -0.0020 -1.071 -0.382 -0.357 -0.2786 0.4320 0.8578 16 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.4901 0.8321 -0.2598 Bcc 0.0039 2.087 0.745 0.696 0.8260 -0.3480 0.4435 Baa -0.0017 -0.918 -0.327 -0.306 0.1929 0.9423 -0.2734 17 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 -0.5724 0.3344 0.7487 Bcc 0.0034 1.812 0.647 0.604 0.7970 0.0121 0.6039 Baa -0.0009 -0.475 -0.170 -0.158 -0.0626 0.8956 0.4403 18 H(1) Bbb -0.0009 -0.462 -0.165 -0.154 -0.4412 -0.4206 0.7927 Bcc 0.0018 0.937 0.334 0.312 0.8952 -0.1447 0.4215 Baa -0.0012 0.090 0.032 0.030 -0.0545 -0.4656 0.8833 19 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.4371 0.8065 0.3982 Bcc 0.0021 -0.154 -0.055 -0.051 0.8978 0.3644 0.2474 Baa -0.0012 0.089 0.032 0.030 0.0519 0.0454 0.9976 20 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.4226 0.9061 -0.0193 Bcc 0.0021 -0.154 -0.055 -0.051 0.9048 0.4206 -0.0662 Baa -0.0007 -0.364 -0.130 -0.121 0.0703 0.0359 0.9969 21 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 -0.3578 0.9338 -0.0085 Bcc 0.0013 0.710 0.253 0.237 0.9311 0.3561 -0.0785 Baa -0.8729 63.161 22.537 21.068 0.0264 0.9839 -0.1767 22 O(17) Bbb -0.7844 56.761 20.254 18.933 0.8745 0.0629 0.4809 Bcc 1.6573 -119.922 -42.791 -40.002 -0.4843 0.1672 0.8588 Baa -1.5172 109.785 39.174 36.620 0.3914 0.9193 0.0414 23 O(17) Bbb -1.4711 106.447 37.983 35.507 0.7774 -0.3544 0.5197 Bcc 2.9883 -216.233 -77.157 -72.127 -0.4925 0.1712 0.8533 --------------------------------------------------------------------------------- 1\1\GINC-NODE218\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.1109997 151,-0.7491118085,-1.8479547164\C,2.0665530804,-1.2505217399,-0.882248 9756\H,1.7057859745,-2.2655760651,-1.0454075015\H,3.0718512309,-1.3075 756127,-0.4637260366\C,1.1410602207,-0.5120002283,0.0786899545\C,-0.23 03772651,-0.3208855773,-0.5800805067\H,-0.5694426803,-1.3046990636,-0. 9078120891\H,-0.107096716,0.2957851073,-1.4713470343\C,-1.3321012016,0 .2724340587,0.2845275673\H,-1.466971609,-0.3059342674,1.1981521239\C,- 1.2059981882,1.7479318118,0.5821207078\H,-1.103990189,2.3180309356,-0. 3407979873\H,-0.3159290231,1.9230295589,1.1815202522\H,-2.0800478555,2 .1036469166,1.1254709436\C,1.0571821282,-1.2458599248,1.4113921574\H,0 .5016034099,-2.1745365668,1.2857704902\H,0.5555035896,-0.6402963144,2. 1645472337\H,2.0552017363,-1.482655682,1.7770550635\O,1.7272150017,0.7 450342032,0.4636302539\O,1.8761079756,1.5821683077,-0.6783823364\H,2.8 285210586,1.5582977313,-0.8108108454\O,-2.59683893,0.1305487597,-0.443 1197142\O,-2.9982444636,-1.10349554,-0.4957770044\\Version=EM64L-G09Re vD.01\State=2-A\HF=-537.1860298\S2=0.754648\S2-1=0.\S2A=0.750014\RMSD= 1.324e-09\RMSF=1.181e-05\Dipole=1.3899633,-0.0953617,0.1844235\Quadrup ole=-2.1477693,0.4844629,1.6633064,-2.7619531,-4.2949336,-0.9434977\PG =C01 [X(C6H13O4)]\\@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 5 days 0 hours 16 minutes 12.8 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 13:57:49 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-hp-avtz-r50.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.1109997151,-0.7491118085,-1.8479547164 C,0,2.0665530804,-1.2505217399,-0.8822489756 H,0,1.7057859745,-2.2655760651,-1.0454075015 H,0,3.0718512309,-1.3075756127,-0.4637260366 C,0,1.1410602207,-0.5120002283,0.0786899545 C,0,-0.2303772651,-0.3208855773,-0.5800805067 H,0,-0.5694426803,-1.3046990636,-0.9078120891 H,0,-0.107096716,0.2957851073,-1.4713470343 C,0,-1.3321012016,0.2724340587,0.2845275673 H,0,-1.466971609,-0.3059342674,1.1981521239 C,0,-1.2059981882,1.7479318118,0.5821207078 H,0,-1.103990189,2.3180309356,-0.3407979873 H,0,-0.3159290231,1.9230295589,1.1815202522 H,0,-2.0800478555,2.1036469166,1.1254709436 C,0,1.0571821282,-1.2458599248,1.4113921574 H,0,0.5016034099,-2.1745365668,1.2857704902 H,0,0.5555035896,-0.6402963144,2.1645472337 H,0,2.0552017363,-1.482655682,1.7770550635 O,0,1.7272150017,0.7450342032,0.4636302539 O,0,1.8761079756,1.5821683077,-0.6783823364 H,0,2.8285210586,1.5582977313,-0.8108108454 O,0,-2.59683893,0.1305487597,-0.4431197142 O,0,-2.9982444636,-1.10349554,-0.4957770044 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5249 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5334 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5237 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4394 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.091 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.521 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5105 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.466 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0873 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.089 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4238 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9619 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.2988 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.039 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0756 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1363 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3002 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.1573 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0602 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4172 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.5682 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.1402 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.7401 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.7313 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.0706 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1349 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.6875 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.8877 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.4262 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.3023 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0143 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.0521 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 115.6314 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 107.7582 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.3227 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 104.9518 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 105.3287 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.6122 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.5282 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5119 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.8218 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.0798 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.2326 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.7413 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.2532 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.3637 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5946 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7074 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.1153 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.9714 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 101.5011 calculate D2E/DX2 analytically ! ! A39 A(9,22,23) 112.2546 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.6238 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 178.3768 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -69.5668 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.0838 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.6691 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 170.7255 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.567 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.6801 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 51.3763 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 53.5585 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -62.2338 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 173.9085 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -69.9215 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 174.2862 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 50.4285 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 175.8016 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 60.0093 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -63.8484 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -70.4655 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 169.3303 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 49.3153 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 52.3736 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -67.8305 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 172.1544 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 172.3846 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 52.1804 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -67.8346 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 62.9148 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -58.9128 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -179.6277 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -54.9425 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 73.1424 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) -169.3712 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 65.3188 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -166.5963 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -49.11 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -178.6333 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -50.5485 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) 66.9379 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 53.8759 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -64.8321 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 174.7796 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -178.1734 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 63.1186 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -57.2697 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -64.9587 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) 176.3332 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 55.9449 calculate D2E/DX2 analytically ! ! D49 D(6,9,22,23) 71.1114 calculate D2E/DX2 analytically ! ! D50 D(10,9,22,23) -47.3086 calculate D2E/DX2 analytically ! ! D51 D(11,9,22,23) -164.9183 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -107.4788 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 2.111000 -0.749112 -1.847955 2 6 0 2.066553 -1.250522 -0.882249 3 1 0 1.705786 -2.265576 -1.045408 4 1 0 3.071851 -1.307576 -0.463726 5 6 0 1.141060 -0.512000 0.078690 6 6 0 -0.230377 -0.320886 -0.580081 7 1 0 -0.569443 -1.304699 -0.907812 8 1 0 -0.107097 0.295785 -1.471347 9 6 0 -1.332101 0.272434 0.284528 10 1 0 -1.466972 -0.305934 1.198152 11 6 0 -1.205998 1.747932 0.582121 12 1 0 -1.103990 2.318031 -0.340798 13 1 0 -0.315929 1.923030 1.181520 14 1 0 -2.080048 2.103647 1.125471 15 6 0 1.057182 -1.245860 1.411392 16 1 0 0.501603 -2.174537 1.285770 17 1 0 0.555504 -0.640296 2.164547 18 1 0 2.055202 -1.482656 1.777055 19 8 0 1.727215 0.745034 0.463630 20 8 0 1.876108 1.582168 -0.678382 21 1 0 2.828521 1.558298 -0.810811 22 8 0 -2.596839 0.130549 -0.443120 23 8 0 -2.998244 -1.103496 -0.495777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089025 0.000000 3 H 1.762936 1.089545 0.000000 4 H 1.775164 1.090432 1.766990 0.000000 5 C 2.170015 1.524911 2.158133 2.157570 0.000000 6 C 2.696837 2.496281 2.783357 3.448450 1.533409 7 H 2.894359 2.636676 2.473638 3.668275 2.127764 8 H 2.480644 2.731823 3.166787 3.700240 2.147796 9 C 4.176839 3.902770 4.176001 4.738260 2.602736 10 H 4.719857 4.207863 4.352028 4.936197 2.845609 11 C 4.810714 4.673831 5.218772 5.360030 3.296880 12 H 4.692019 4.804173 5.422248 5.531527 3.636660 13 H 4.712541 4.472895 5.156642 4.961925 3.044408 14 H 5.877446 5.698744 6.175383 6.379973 4.279357 15 C 3.461305 2.505921 2.737950 2.752956 1.523706 16 H 3.800293 2.828989 2.625402 3.227775 2.151738 17 H 4.304832 3.455230 3.777366 3.699336 2.170285 18 H 3.698905 2.669441 2.949805 2.466846 2.159229 19 O 2.779062 2.430799 3.367704 2.623212 1.439407 20 O 2.618767 2.846395 3.868960 3.134725 2.344994 21 H 2.629571 2.911214 3.992190 2.897052 2.815114 22 O 4.991103 4.883382 4.961527 5.848305 3.828452 23 O 5.297013 5.081648 4.876518 6.073610 4.220631 6 7 8 9 10 6 C 0.000000 7 H 1.090991 0.000000 8 H 1.090796 1.758660 0.000000 9 C 1.520977 2.119120 2.141092 0.000000 10 H 2.165987 2.497634 3.055741 1.089683 0.000000 11 C 2.565649 3.455960 2.744639 1.510482 2.160085 12 H 2.790042 3.705593 2.522185 2.151170 3.063546 13 H 2.854069 3.853286 3.119173 2.135806 2.508676 14 H 3.494073 4.246527 3.728856 2.149407 2.487414 15 C 2.545457 2.833386 3.470216 3.046919 2.701904 16 H 2.730058 2.591440 3.751627 3.217550 2.715629 17 H 2.872736 3.338612 3.812481 2.816133 2.266302 18 H 3.482767 3.758848 4.288415 4.096559 3.758392 19 O 2.461236 3.370000 2.703823 3.100781 3.441930 20 O 2.840521 3.790430 2.493326 3.596555 4.273464 21 H 3.597419 4.444358 3.263142 4.490433 5.095346 22 O 2.413025 2.527095 2.698772 1.466003 2.039826 23 O 2.877616 2.471707 3.356852 2.297410 2.418739 11 12 13 14 15 11 C 0.000000 12 H 1.089586 0.000000 13 H 1.087273 1.759125 0.000000 14 H 1.088910 1.774428 1.774226 0.000000 15 C 3.843496 4.521300 3.461233 4.598169 0.000000 16 H 4.335526 5.040518 4.179626 4.999347 1.089444 17 H 3.363123 4.216915 2.880343 3.943987 1.088867 18 H 4.743415 5.376896 4.192328 5.512388 1.088956 19 O 3.102190 3.337236 2.465254 4.096231 2.304529 20 O 3.334025 3.088113 2.894901 4.379155 3.610477 21 H 4.272419 4.032710 3.740318 5.304775 3.992384 22 O 2.366745 2.650310 3.324905 2.573065 4.322683 23 O 3.536191 3.913957 4.378127 3.709082 4.483754 16 17 18 19 20 16 H 0.000000 17 H 1.768911 0.000000 18 H 1.770234 1.763183 0.000000 19 O 3.271381 2.487000 2.606772 0.000000 20 O 4.456455 3.842602 3.931208 1.423782 0.000000 21 H 4.872807 4.342025 4.067244 1.870420 0.961872 22 O 4.231173 4.163099 5.401212 4.460631 4.708482 23 O 4.070623 4.463295 5.553994 5.164058 5.568253 21 22 23 21 H 0.000000 22 O 5.622117 0.000000 23 O 6.413703 1.298755 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 2.081789 -0.839936 -1.818610 2 6 0 2.048026 -1.303064 -0.833548 3 1 0 1.681607 -2.322254 -0.952279 4 1 0 3.058428 -1.347779 -0.425959 5 6 0 1.137609 -0.523853 0.109492 6 6 0 -0.241524 -0.353088 -0.538718 7 1 0 -0.588255 -1.347576 -0.823381 8 1 0 -0.127567 0.227802 -1.454915 9 6 0 -1.329910 0.277981 0.315997 10 1 0 -1.455032 -0.263716 1.253183 11 6 0 -1.194776 1.763455 0.554034 12 1 0 -1.102663 2.296659 -0.391697 13 1 0 -0.296442 1.958241 1.134737 14 1 0 -2.060489 2.143639 1.094152 15 6 0 1.068329 -1.204760 1.470833 16 1 0 0.507903 -2.135388 1.388712 17 1 0 0.578540 -0.568227 2.206063 18 1 0 2.070137 -1.431113 1.832728 19 8 0 1.733109 0.744884 0.437483 20 8 0 1.870221 1.536171 -0.738196 21 1 0 2.820758 1.503309 -0.881716 22 8 0 -2.604416 0.112883 -0.389370 23 8 0 -3.010818 -1.120649 -0.388612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309758 0.8477977 0.7279639 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 604.6363920921 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 = 604.6199682947 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186029843 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 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 0.14928135D+03 **** Warning!!: The largest beta MO coefficient is 0.15159981D+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= 7.29D+01 1.32D+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= 1.29D+01 5.58D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.16D-01 8.91D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.25D-02 7.42D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.43D-04 1.20D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.45D-06 7.91D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.46D-08 8.84D-06. 42 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.32D-10 6.27D-07. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.35D-12 6.40D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.12D-13 1.80D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 9.56D-16 2.07D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.69D-15 3.90D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 6.38D-15 9.66D-09. 2 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 9.46D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 544 with 72 vectors. Isotropic polarizability for W= 0.000000 94.18 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 -- -19.36666 -19.31911 -19.31816 -19.31591 -10.36359 Alpha occ. eigenvalues -- -10.35262 -10.29254 -10.28960 -10.28652 -10.27947 Alpha occ. eigenvalues -- -1.30228 -1.24401 -1.03260 -0.98662 -0.90160 Alpha occ. eigenvalues -- -0.85287 -0.80852 -0.80019 -0.71035 -0.67581 Alpha occ. eigenvalues -- -0.63255 -0.61420 -0.59623 -0.58097 -0.57029 Alpha occ. eigenvalues -- -0.55893 -0.54567 -0.52010 -0.50619 -0.49000 Alpha occ. eigenvalues -- -0.48240 -0.47698 -0.47465 -0.45989 -0.44548 Alpha occ. eigenvalues -- -0.43691 -0.42342 -0.39467 -0.36850 -0.36119 Alpha occ. eigenvalues -- -0.35414 Alpha virt. eigenvalues -- 0.02511 0.03335 0.03689 0.04213 0.05146 Alpha virt. eigenvalues -- 0.05309 0.05651 0.05925 0.06535 0.07379 Alpha virt. eigenvalues -- 0.07737 0.08137 0.08618 0.09394 0.10200 Alpha virt. eigenvalues -- 0.10993 0.11161 0.11577 0.11927 0.12608 Alpha virt. eigenvalues -- 0.12943 0.13243 0.13620 0.13727 0.14291 Alpha virt. eigenvalues -- 0.14942 0.15117 0.15344 0.15520 0.15681 Alpha virt. eigenvalues -- 0.15869 0.16796 0.17153 0.17222 0.18088 Alpha virt. eigenvalues -- 0.18927 0.19197 0.19960 0.20333 0.21504 Alpha virt. eigenvalues -- 0.21727 0.22183 0.22955 0.23294 0.23459 Alpha virt. eigenvalues -- 0.23534 0.24098 0.24501 0.25084 0.25369 Alpha virt. eigenvalues -- 0.25881 0.25958 0.26453 0.26953 0.27656 Alpha virt. eigenvalues -- 0.27853 0.28341 0.28922 0.29236 0.29830 Alpha virt. eigenvalues -- 0.30251 0.30700 0.30910 0.31687 0.31955 Alpha virt. eigenvalues -- 0.32409 0.32907 0.33205 0.33901 0.34711 Alpha virt. eigenvalues -- 0.34986 0.35236 0.36153 0.36535 0.36838 Alpha virt. eigenvalues -- 0.37401 0.37774 0.37977 0.38159 0.38610 Alpha virt. eigenvalues -- 0.39126 0.39526 0.40139 0.40587 0.41085 Alpha virt. eigenvalues -- 0.41332 0.41594 0.41794 0.42145 0.42559 Alpha virt. eigenvalues -- 0.43142 0.43998 0.44590 0.44991 0.45155 Alpha virt. eigenvalues -- 0.45370 0.45565 0.46005 0.46670 0.47380 Alpha virt. eigenvalues -- 0.47566 0.48661 0.48712 0.49033 0.50185 Alpha virt. eigenvalues -- 0.50394 0.50788 0.50844 0.51480 0.51766 Alpha virt. eigenvalues -- 0.52681 0.52914 0.53454 0.53941 0.54385 Alpha virt. eigenvalues -- 0.54789 0.55170 0.55276 0.55955 0.56717 Alpha virt. eigenvalues -- 0.57163 0.57759 0.57875 0.58796 0.59500 Alpha virt. eigenvalues -- 0.60150 0.60767 0.61325 0.61546 0.61876 Alpha virt. eigenvalues -- 0.62540 0.63228 0.63488 0.64417 0.65136 Alpha virt. eigenvalues -- 0.65483 0.66129 0.66553 0.67147 0.67961 Alpha virt. eigenvalues -- 0.68083 0.69616 0.69910 0.70629 0.71455 Alpha virt. eigenvalues -- 0.72736 0.72844 0.73558 0.74447 0.74677 Alpha virt. eigenvalues -- 0.75868 0.76197 0.76502 0.77226 0.77847 Alpha virt. eigenvalues -- 0.78042 0.79216 0.79993 0.80240 0.80477 Alpha virt. eigenvalues -- 0.80932 0.81056 0.82009 0.82680 0.82920 Alpha virt. eigenvalues -- 0.83962 0.84369 0.84919 0.85671 0.86541 Alpha virt. eigenvalues -- 0.87070 0.87541 0.87637 0.88805 0.89305 Alpha virt. eigenvalues -- 0.89692 0.89952 0.90263 0.91207 0.91415 Alpha virt. eigenvalues -- 0.91875 0.92564 0.93220 0.93708 0.94021 Alpha virt. eigenvalues -- 0.94123 0.94901 0.95120 0.95759 0.96354 Alpha virt. eigenvalues -- 0.97661 0.98555 0.98832 0.99743 0.99796 Alpha virt. eigenvalues -- 1.00610 1.00888 1.01338 1.01468 1.02314 Alpha virt. eigenvalues -- 1.03048 1.03465 1.04084 1.04490 1.04905 Alpha virt. eigenvalues -- 1.06450 1.07083 1.07271 1.08283 1.08409 Alpha virt. eigenvalues -- 1.08823 1.09566 1.10509 1.11252 1.11716 Alpha virt. eigenvalues -- 1.12453 1.12854 1.13650 1.14172 1.14364 Alpha virt. eigenvalues -- 1.15514 1.16053 1.17129 1.17246 1.17372 Alpha virt. eigenvalues -- 1.18824 1.19361 1.20038 1.20767 1.21218 Alpha virt. eigenvalues -- 1.21907 1.22747 1.23159 1.23955 1.25017 Alpha virt. eigenvalues -- 1.25239 1.25834 1.27324 1.27860 1.29095 Alpha virt. eigenvalues -- 1.29642 1.30477 1.31313 1.31949 1.32409 Alpha virt. eigenvalues -- 1.33288 1.33987 1.34389 1.35799 1.36169 Alpha virt. eigenvalues -- 1.36346 1.37289 1.37775 1.38709 1.39764 Alpha virt. eigenvalues -- 1.40717 1.41068 1.41416 1.42099 1.42856 Alpha virt. eigenvalues -- 1.44104 1.44354 1.45361 1.46001 1.46685 Alpha virt. eigenvalues -- 1.47384 1.47805 1.48445 1.49663 1.50080 Alpha virt. eigenvalues -- 1.50886 1.51451 1.52466 1.53096 1.53436 Alpha virt. eigenvalues -- 1.54038 1.54614 1.55289 1.55658 1.56826 Alpha virt. eigenvalues -- 1.57583 1.58927 1.59353 1.60028 1.60251 Alpha virt. eigenvalues -- 1.60845 1.61711 1.61928 1.62514 1.63099 Alpha virt. eigenvalues -- 1.63392 1.63740 1.64871 1.65214 1.65543 Alpha virt. eigenvalues -- 1.66677 1.67078 1.67850 1.68376 1.68507 Alpha virt. eigenvalues -- 1.69786 1.70507 1.71255 1.71512 1.71859 Alpha virt. eigenvalues -- 1.73428 1.73955 1.74633 1.74843 1.76416 Alpha virt. eigenvalues -- 1.76988 1.77578 1.78026 1.79182 1.79499 Alpha virt. eigenvalues -- 1.80188 1.80947 1.81175 1.82100 1.83352 Alpha virt. eigenvalues -- 1.84597 1.85113 1.86129 1.86663 1.87310 Alpha virt. eigenvalues -- 1.87944 1.88180 1.89558 1.91185 1.91237 Alpha virt. eigenvalues -- 1.92336 1.93224 1.93601 1.94730 1.95373 Alpha virt. eigenvalues -- 1.96877 1.97119 1.98019 1.99049 2.00083 Alpha virt. eigenvalues -- 2.00137 2.01160 2.01623 2.02749 2.02822 Alpha virt. eigenvalues -- 2.03608 2.04338 2.05781 2.06385 2.06732 Alpha virt. eigenvalues -- 2.08997 2.09267 2.10294 2.11058 2.12135 Alpha virt. eigenvalues -- 2.12642 2.13711 2.14921 2.15542 2.15893 Alpha virt. eigenvalues -- 2.16587 2.18041 2.18710 2.18852 2.20397 Alpha virt. eigenvalues -- 2.20534 2.21215 2.22138 2.22255 2.23434 Alpha virt. eigenvalues -- 2.24927 2.26347 2.26738 2.28185 2.28938 Alpha virt. eigenvalues -- 2.29506 2.30132 2.32277 2.32850 2.33687 Alpha virt. eigenvalues -- 2.34459 2.35770 2.36518 2.37027 2.38639 Alpha virt. eigenvalues -- 2.39069 2.40701 2.41400 2.42930 2.43701 Alpha virt. eigenvalues -- 2.45176 2.47327 2.48300 2.49099 2.50032 Alpha virt. eigenvalues -- 2.51948 2.53300 2.54533 2.55580 2.57535 Alpha virt. eigenvalues -- 2.59145 2.59593 2.60925 2.62895 2.63563 Alpha virt. eigenvalues -- 2.65340 2.66439 2.67892 2.71360 2.72134 Alpha virt. eigenvalues -- 2.72768 2.75808 2.76662 2.79296 2.79834 Alpha virt. eigenvalues -- 2.81825 2.84323 2.85435 2.86961 2.88110 Alpha virt. eigenvalues -- 2.89158 2.91436 2.92190 2.95500 2.98997 Alpha virt. eigenvalues -- 2.99979 3.01213 3.04001 3.04940 3.05680 Alpha virt. eigenvalues -- 3.06942 3.08502 3.09301 3.10774 3.17420 Alpha virt. eigenvalues -- 3.18349 3.19249 3.22284 3.23328 3.26362 Alpha virt. eigenvalues -- 3.27432 3.28030 3.29557 3.30473 3.32204 Alpha virt. eigenvalues -- 3.34444 3.35139 3.35913 3.37672 3.37746 Alpha virt. eigenvalues -- 3.40881 3.41733 3.42948 3.44128 3.44836 Alpha virt. eigenvalues -- 3.45897 3.46934 3.48422 3.49750 3.49863 Alpha virt. eigenvalues -- 3.51658 3.52268 3.53113 3.54499 3.55889 Alpha virt. eigenvalues -- 3.56850 3.57432 3.59461 3.60144 3.61312 Alpha virt. eigenvalues -- 3.62719 3.63535 3.63979 3.64637 3.65734 Alpha virt. eigenvalues -- 3.66670 3.68363 3.69951 3.70980 3.71595 Alpha virt. eigenvalues -- 3.73511 3.74614 3.74779 3.75747 3.76133 Alpha virt. eigenvalues -- 3.77421 3.78158 3.80121 3.80677 3.81471 Alpha virt. eigenvalues -- 3.82138 3.83661 3.84625 3.85215 3.87296 Alpha virt. eigenvalues -- 3.87671 3.89360 3.90710 3.92251 3.93591 Alpha virt. eigenvalues -- 3.94063 3.94237 3.95657 3.96501 3.97394 Alpha virt. eigenvalues -- 3.99173 4.00115 4.01556 4.02426 4.02917 Alpha virt. eigenvalues -- 4.04270 4.06062 4.06549 4.07586 4.08262 Alpha virt. eigenvalues -- 4.10020 4.11390 4.12068 4.12419 4.13967 Alpha virt. eigenvalues -- 4.15234 4.16562 4.16706 4.18720 4.19542 Alpha virt. eigenvalues -- 4.22014 4.23112 4.23698 4.23963 4.24919 Alpha virt. eigenvalues -- 4.25733 4.28356 4.31181 4.33336 4.34101 Alpha virt. eigenvalues -- 4.34797 4.36865 4.38153 4.39399 4.40764 Alpha virt. eigenvalues -- 4.42317 4.43117 4.44643 4.45216 4.47061 Alpha virt. eigenvalues -- 4.48104 4.48925 4.50039 4.51717 4.53771 Alpha virt. eigenvalues -- 4.54577 4.56357 4.57769 4.59037 4.59954 Alpha virt. eigenvalues -- 4.61748 4.62070 4.62805 4.63180 4.66822 Alpha virt. eigenvalues -- 4.67219 4.69085 4.69885 4.70254 4.71912 Alpha virt. eigenvalues -- 4.72412 4.73576 4.74313 4.75181 4.77266 Alpha virt. eigenvalues -- 4.77442 4.79395 4.80823 4.82416 4.82887 Alpha virt. eigenvalues -- 4.86562 4.86858 4.88077 4.90587 4.91179 Alpha virt. eigenvalues -- 4.92945 4.96327 4.97176 4.98066 5.00338 Alpha virt. eigenvalues -- 5.01856 5.03169 5.04785 5.05878 5.07187 Alpha virt. eigenvalues -- 5.07763 5.10670 5.11883 5.12619 5.14708 Alpha virt. eigenvalues -- 5.15935 5.16802 5.18140 5.18926 5.19683 Alpha virt. eigenvalues -- 5.20545 5.22267 5.23580 5.24353 5.26107 Alpha virt. eigenvalues -- 5.26540 5.28377 5.29844 5.30734 5.32614 Alpha virt. eigenvalues -- 5.35086 5.35976 5.37618 5.39291 5.40799 Alpha virt. eigenvalues -- 5.43560 5.44076 5.45454 5.46386 5.48410 Alpha virt. eigenvalues -- 5.50254 5.51820 5.54827 5.57340 5.58682 Alpha virt. eigenvalues -- 5.62083 5.64205 5.66128 5.66477 5.67812 Alpha virt. eigenvalues -- 5.69267 5.71798 5.79395 5.84632 5.85493 Alpha virt. eigenvalues -- 5.86398 5.87735 5.91278 5.92698 5.93961 Alpha virt. eigenvalues -- 5.94881 5.96338 5.98811 5.99778 6.01751 Alpha virt. eigenvalues -- 6.03397 6.05814 6.08598 6.10568 6.11813 Alpha virt. eigenvalues -- 6.18307 6.22699 6.24980 6.26309 6.27250 Alpha virt. eigenvalues -- 6.31256 6.34242 6.40970 6.41821 6.46503 Alpha virt. eigenvalues -- 6.48468 6.50993 6.52332 6.55787 6.58553 Alpha virt. eigenvalues -- 6.61004 6.62361 6.64062 6.64765 6.66241 Alpha virt. eigenvalues -- 6.68173 6.70420 6.71306 6.75147 6.77300 Alpha virt. eigenvalues -- 6.79607 6.80881 6.81698 6.84501 6.87556 Alpha virt. eigenvalues -- 6.93397 6.95223 6.96995 6.99516 7.02119 Alpha virt. eigenvalues -- 7.02767 7.04528 7.06887 7.13639 7.16390 Alpha virt. eigenvalues -- 7.18529 7.21359 7.24610 7.26778 7.30343 Alpha virt. eigenvalues -- 7.36782 7.39151 7.42490 7.48037 7.55359 Alpha virt. eigenvalues -- 7.67237 7.80106 7.83633 7.89766 7.99096 Alpha virt. eigenvalues -- 8.26503 8.35444 8.43299 13.58917 15.23234 Alpha virt. eigenvalues -- 15.66871 16.23735 17.61601 17.78303 18.01210 Alpha virt. eigenvalues -- 18.30718 18.76960 19.75003 Beta occ. eigenvalues -- -19.35758 -19.31911 -19.31816 -19.29925 -10.36359 Beta occ. eigenvalues -- -10.35297 -10.29229 -10.28960 -10.28650 -10.27945 Beta occ. eigenvalues -- -1.27371 -1.24400 -1.03245 -0.96188 -0.89723 Beta occ. eigenvalues -- -0.83946 -0.80837 -0.79924 -0.70507 -0.67437 Beta occ. eigenvalues -- -0.62424 -0.60265 -0.59384 -0.56415 -0.56112 Beta occ. eigenvalues -- -0.55491 -0.52553 -0.50971 -0.49169 -0.48968 Beta occ. eigenvalues -- -0.47947 -0.47474 -0.47158 -0.45965 -0.44030 Beta occ. eigenvalues -- -0.43313 -0.41382 -0.39433 -0.36427 -0.34216 Beta virt. eigenvalues -- -0.02624 0.02516 0.03354 0.03694 0.04240 Beta virt. eigenvalues -- 0.05156 0.05385 0.05654 0.05954 0.06608 Beta virt. eigenvalues -- 0.07398 0.07761 0.08162 0.08757 0.09411 Beta virt. eigenvalues -- 0.10220 0.11018 0.11164 0.11601 0.11957 Beta virt. eigenvalues -- 0.12629 0.12975 0.13259 0.13648 0.13747 Beta virt. eigenvalues -- 0.14351 0.14987 0.15178 0.15438 0.15547 Beta virt. eigenvalues -- 0.15832 0.15939 0.16806 0.17169 0.17366 Beta virt. eigenvalues -- 0.18127 0.18965 0.19303 0.20007 0.20545 Beta virt. eigenvalues -- 0.21606 0.21758 0.22238 0.23084 0.23331 Beta virt. eigenvalues -- 0.23508 0.23824 0.24268 0.24711 0.25240 Beta virt. eigenvalues -- 0.25401 0.25976 0.26073 0.26536 0.27165 Beta virt. eigenvalues -- 0.27699 0.27957 0.28480 0.28999 0.29339 Beta virt. eigenvalues -- 0.29953 0.30430 0.30837 0.31008 0.31842 Beta virt. eigenvalues -- 0.31973 0.32435 0.32926 0.33206 0.33982 Beta virt. eigenvalues -- 0.34734 0.35030 0.35264 0.36234 0.36580 Beta virt. eigenvalues -- 0.36846 0.37401 0.37806 0.37982 0.38201 Beta virt. eigenvalues -- 0.38658 0.39143 0.39540 0.40157 0.40595 Beta virt. eigenvalues -- 0.41135 0.41373 0.41665 0.41844 0.42201 Beta virt. eigenvalues -- 0.42565 0.43167 0.44007 0.44635 0.45006 Beta virt. eigenvalues -- 0.45193 0.45390 0.45605 0.46015 0.46726 Beta virt. eigenvalues -- 0.47405 0.47613 0.48683 0.48733 0.49033 Beta virt. eigenvalues -- 0.50207 0.50421 0.50807 0.50877 0.51508 Beta virt. eigenvalues -- 0.51785 0.52687 0.52939 0.53494 0.53987 Beta virt. eigenvalues -- 0.54382 0.54827 0.55174 0.55303 0.55972 Beta virt. eigenvalues -- 0.56730 0.57174 0.57794 0.57931 0.58824 Beta virt. eigenvalues -- 0.59511 0.60168 0.60816 0.61356 0.61585 Beta virt. eigenvalues -- 0.61884 0.62572 0.63303 0.63551 0.64438 Beta virt. eigenvalues -- 0.65179 0.65580 0.66286 0.66580 0.67173 Beta virt. eigenvalues -- 0.67970 0.68136 0.69687 0.69950 0.70701 Beta virt. eigenvalues -- 0.71482 0.72756 0.72891 0.73602 0.74523 Beta virt. eigenvalues -- 0.74730 0.75901 0.76404 0.76548 0.77266 Beta virt. eigenvalues -- 0.77924 0.78122 0.79268 0.80039 0.80268 Beta virt. eigenvalues -- 0.80660 0.80992 0.81262 0.82144 0.82820 Beta virt. eigenvalues -- 0.82952 0.84032 0.84400 0.84959 0.85856 Beta virt. eigenvalues -- 0.86635 0.87141 0.87669 0.87677 0.88881 Beta virt. eigenvalues -- 0.89366 0.89781 0.90041 0.90331 0.91295 Beta virt. eigenvalues -- 0.91492 0.91918 0.92660 0.93316 0.93796 Beta virt. eigenvalues -- 0.94051 0.94152 0.95012 0.95186 0.95778 Beta virt. eigenvalues -- 0.96406 0.97740 0.98666 0.98963 0.99810 Beta virt. eigenvalues -- 0.99837 1.00665 1.00960 1.01363 1.01527 Beta virt. eigenvalues -- 1.02351 1.03162 1.03505 1.04131 1.04591 Beta virt. eigenvalues -- 1.04957 1.06487 1.07141 1.07511 1.08295 Beta virt. eigenvalues -- 1.08491 1.08832 1.09606 1.10588 1.11274 Beta virt. eigenvalues -- 1.11749 1.12489 1.12880 1.13728 1.14221 Beta virt. eigenvalues -- 1.14420 1.15573 1.16092 1.17166 1.17289 Beta virt. eigenvalues -- 1.17409 1.18925 1.19405 1.20142 1.20803 Beta virt. eigenvalues -- 1.21251 1.21931 1.22839 1.23178 1.23993 Beta virt. eigenvalues -- 1.25067 1.25271 1.25878 1.27341 1.27904 Beta virt. eigenvalues -- 1.29219 1.29678 1.30567 1.31357 1.32011 Beta virt. eigenvalues -- 1.32462 1.33334 1.34200 1.34476 1.35870 Beta virt. eigenvalues -- 1.36231 1.36468 1.37348 1.37801 1.38727 Beta virt. eigenvalues -- 1.39915 1.40860 1.41122 1.41483 1.42120 Beta virt. eigenvalues -- 1.42915 1.44166 1.44396 1.45461 1.46068 Beta virt. eigenvalues -- 1.46825 1.47422 1.47833 1.48675 1.49791 Beta virt. eigenvalues -- 1.50137 1.50960 1.51504 1.52486 1.53135 Beta virt. eigenvalues -- 1.53476 1.54105 1.54661 1.55381 1.55751 Beta virt. eigenvalues -- 1.56922 1.57626 1.58987 1.59387 1.60076 Beta virt. eigenvalues -- 1.60350 1.60908 1.61749 1.61961 1.62544 Beta virt. eigenvalues -- 1.63116 1.63428 1.63808 1.64886 1.65274 Beta virt. eigenvalues -- 1.65582 1.66711 1.67119 1.67919 1.68401 Beta virt. eigenvalues -- 1.68580 1.69869 1.70587 1.71312 1.71597 Beta virt. eigenvalues -- 1.71965 1.73459 1.74018 1.74718 1.74887 Beta virt. eigenvalues -- 1.76461 1.77079 1.77633 1.78052 1.79373 Beta virt. eigenvalues -- 1.79547 1.80295 1.80999 1.81193 1.82185 Beta virt. eigenvalues -- 1.83408 1.84651 1.85174 1.86214 1.86744 Beta virt. eigenvalues -- 1.87355 1.88011 1.88235 1.89600 1.91256 Beta virt. eigenvalues -- 1.91311 1.92374 1.93261 1.93672 1.94845 Beta virt. eigenvalues -- 1.95525 1.96921 1.97256 1.98212 1.99250 Beta virt. eigenvalues -- 2.00162 2.00216 2.01359 2.01704 2.02883 Beta virt. eigenvalues -- 2.02948 2.03760 2.04423 2.05961 2.06628 Beta virt. eigenvalues -- 2.06995 2.09217 2.09427 2.10688 2.11416 Beta virt. eigenvalues -- 2.12171 2.13182 2.13903 2.15278 2.15907 Beta virt. eigenvalues -- 2.16248 2.16869 2.18321 2.19002 2.19226 Beta virt. eigenvalues -- 2.20545 2.20759 2.21276 2.22361 2.22558 Beta virt. eigenvalues -- 2.24052 2.25070 2.26708 2.26999 2.28362 Beta virt. eigenvalues -- 2.29148 2.29783 2.30679 2.32488 2.33130 Beta virt. eigenvalues -- 2.34014 2.34723 2.35843 2.36725 2.37285 Beta virt. eigenvalues -- 2.38770 2.39344 2.40859 2.41549 2.43013 Beta virt. eigenvalues -- 2.43836 2.45438 2.47489 2.48490 2.49564 Beta virt. eigenvalues -- 2.50216 2.52108 2.53485 2.54780 2.55717 Beta virt. eigenvalues -- 2.57686 2.59269 2.59756 2.61082 2.63111 Beta virt. eigenvalues -- 2.63804 2.65460 2.66807 2.68171 2.71807 Beta virt. eigenvalues -- 2.72406 2.73063 2.75884 2.76754 2.79480 Beta virt. eigenvalues -- 2.80115 2.82034 2.84607 2.85609 2.87120 Beta virt. eigenvalues -- 2.88277 2.89527 2.91662 2.92425 2.95757 Beta virt. eigenvalues -- 2.99155 3.00220 3.01459 3.04145 3.05171 Beta virt. eigenvalues -- 3.05959 3.07272 3.08650 3.09515 3.10842 Beta virt. eigenvalues -- 3.17465 3.18408 3.19385 3.22417 3.23474 Beta virt. eigenvalues -- 3.26404 3.27488 3.28897 3.30250 3.30972 Beta virt. eigenvalues -- 3.32360 3.34550 3.35189 3.36001 3.37713 Beta virt. eigenvalues -- 3.37979 3.40975 3.41815 3.43426 3.44212 Beta virt. eigenvalues -- 3.44913 3.45978 3.46986 3.48458 3.49789 Beta virt. eigenvalues -- 3.49939 3.51760 3.52300 3.53210 3.54589 Beta virt. eigenvalues -- 3.55935 3.56923 3.57471 3.59482 3.60231 Beta virt. eigenvalues -- 3.61362 3.62793 3.63561 3.64081 3.64701 Beta virt. eigenvalues -- 3.65799 3.66694 3.68399 3.69982 3.71028 Beta virt. eigenvalues -- 3.71672 3.73539 3.74626 3.74802 3.75787 Beta virt. eigenvalues -- 3.76155 3.77455 3.78182 3.80147 3.80722 Beta virt. eigenvalues -- 3.81490 3.82155 3.83709 3.84662 3.85259 Beta virt. eigenvalues -- 3.87328 3.87749 3.89395 3.90733 3.92303 Beta virt. eigenvalues -- 3.93677 3.94087 3.94261 3.95709 3.96549 Beta virt. eigenvalues -- 3.97467 3.99222 4.00195 4.01678 4.02487 Beta virt. eigenvalues -- 4.03012 4.04337 4.06160 4.06568 4.07637 Beta virt. eigenvalues -- 4.08339 4.10119 4.11473 4.12164 4.12516 Beta virt. eigenvalues -- 4.14016 4.15267 4.16655 4.16766 4.18789 Beta virt. eigenvalues -- 4.19718 4.22063 4.23178 4.23748 4.24070 Beta virt. eigenvalues -- 4.25044 4.26102 4.28520 4.31407 4.33388 Beta virt. eigenvalues -- 4.34519 4.34892 4.36932 4.38379 4.39875 Beta virt. eigenvalues -- 4.41168 4.42440 4.43474 4.44806 4.45422 Beta virt. eigenvalues -- 4.47331 4.48471 4.48980 4.50158 4.52275 Beta virt. eigenvalues -- 4.54289 4.54633 4.56452 4.58016 4.59184 Beta virt. eigenvalues -- 4.60056 4.61981 4.62215 4.62894 4.63234 Beta virt. eigenvalues -- 4.66997 4.67498 4.69281 4.69966 4.70273 Beta virt. eigenvalues -- 4.71997 4.72476 4.73637 4.74552 4.75857 Beta virt. eigenvalues -- 4.77413 4.77952 4.79725 4.80940 4.82856 Beta virt. eigenvalues -- 4.83047 4.86636 4.87020 4.88238 4.90684 Beta virt. eigenvalues -- 4.91269 4.93481 4.96389 4.97309 4.98129 Beta virt. eigenvalues -- 5.00431 5.01948 5.03258 5.04835 5.05937 Beta virt. eigenvalues -- 5.07239 5.07903 5.10706 5.11910 5.12697 Beta virt. eigenvalues -- 5.14749 5.15979 5.16821 5.18243 5.18980 Beta virt. eigenvalues -- 5.19750 5.20560 5.22328 5.23623 5.24369 Beta virt. eigenvalues -- 5.26161 5.26636 5.28408 5.29917 5.30771 Beta virt. eigenvalues -- 5.32661 5.35157 5.35999 5.37681 5.39317 Beta virt. eigenvalues -- 5.40820 5.43573 5.44097 5.45516 5.46402 Beta virt. eigenvalues -- 5.48442 5.50347 5.51864 5.54853 5.57362 Beta virt. eigenvalues -- 5.58787 5.62098 5.64246 5.66213 5.66687 Beta virt. eigenvalues -- 5.67900 5.69339 5.71950 5.79875 5.84991 Beta virt. eigenvalues -- 5.85603 5.86516 5.87892 5.91373 5.93293 Beta virt. eigenvalues -- 5.94225 5.95431 5.96769 5.98921 6.00752 Beta virt. eigenvalues -- 6.02410 6.03502 6.06052 6.08935 6.10858 Beta virt. eigenvalues -- 6.12355 6.18701 6.24618 6.26915 6.27425 Beta virt. eigenvalues -- 6.30217 6.33229 6.34806 6.40994 6.42307 Beta virt. eigenvalues -- 6.46829 6.48747 6.52411 6.54321 6.56754 Beta virt. eigenvalues -- 6.59080 6.61138 6.63284 6.64859 6.65197 Beta virt. eigenvalues -- 6.67371 6.69454 6.71447 6.72339 6.75281 Beta virt. eigenvalues -- 6.77566 6.81649 6.84059 6.84447 6.86621 Beta virt. eigenvalues -- 6.87901 6.94787 6.95397 6.97219 7.02732 Beta virt. eigenvalues -- 7.03395 7.04168 7.05493 7.06904 7.13711 Beta virt. eigenvalues -- 7.18566 7.19791 7.23576 7.24776 7.27773 Beta virt. eigenvalues -- 7.33006 7.37013 7.40387 7.42673 7.51088 Beta virt. eigenvalues -- 7.55448 7.67248 7.80123 7.84627 7.89784 Beta virt. eigenvalues -- 8.00314 8.26513 8.36454 8.43303 13.61778 Beta virt. eigenvalues -- 15.24634 15.66885 16.23744 17.61593 17.78304 Beta virt. eigenvalues -- 18.01224 18.30722 18.76960 19.75020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.424254 0.466807 -0.000237 -0.023940 -0.100574 -0.012067 2 C 0.466807 7.301534 0.502485 0.457346 -0.688886 0.044235 3 H -0.000237 0.502485 0.413449 0.004673 -0.004915 -0.028215 4 H -0.023940 0.457346 0.004673 0.415379 -0.056748 0.001359 5 C -0.100574 -0.688886 -0.004915 -0.056748 6.571990 -0.277132 6 C -0.012067 0.044235 -0.028215 0.001359 -0.277132 6.661485 7 H -0.001421 -0.022978 -0.024694 0.000585 -0.080232 0.285852 8 H -0.059652 -0.155436 -0.011056 0.001707 -0.277825 0.180000 9 C -0.001401 0.005585 0.010533 -0.003567 0.192061 -0.194510 10 H -0.000068 -0.002916 0.000425 -0.000652 0.032299 -0.052146 11 C -0.001573 -0.001169 0.001722 0.001669 0.000046 0.018624 12 H -0.000709 -0.000236 0.000041 0.000458 0.030524 -0.031593 13 H -0.000613 -0.002022 0.000003 0.000737 -0.039452 -0.000445 14 H 0.000144 0.003129 0.000397 0.000046 -0.004927 -0.005235 15 C 0.006306 -0.214444 -0.036775 -0.030296 -0.821124 -0.070366 16 H -0.008226 -0.047951 -0.011233 0.002481 -0.059500 0.004768 17 H 0.001735 0.035948 0.002916 -0.002066 -0.078518 -0.102331 18 H 0.001960 -0.061799 -0.007361 -0.021378 -0.133260 0.002891 19 O 0.013129 0.053827 -0.009813 -0.017807 -0.499699 0.112420 20 O 0.026545 -0.035472 -0.008709 -0.000168 -0.118302 -0.053602 21 H 0.002930 -0.028499 0.000239 0.001547 0.046626 0.015454 22 O 0.000439 0.002829 -0.000077 0.000259 -0.021952 0.070696 23 O 0.001045 0.001255 0.000432 -0.000029 0.012788 0.070613 7 8 9 10 11 12 1 H -0.001421 -0.059652 -0.001401 -0.000068 -0.001573 -0.000709 2 C -0.022978 -0.155436 0.005585 -0.002916 -0.001169 -0.000236 3 H -0.024694 -0.011056 0.010533 0.000425 0.001722 0.000041 4 H 0.000585 0.001707 -0.003567 -0.000652 0.001669 0.000458 5 C -0.080232 -0.277825 0.192061 0.032299 0.000046 0.030524 6 C 0.285852 0.180000 -0.194510 -0.052146 0.018624 -0.031593 7 H 0.798380 -0.089336 -0.200033 -0.045028 0.023296 -0.001145 8 H -0.089336 1.221346 -0.211758 0.001554 -0.054857 -0.043145 9 C -0.200033 -0.211758 6.395016 0.261118 -0.225071 -0.007499 10 H -0.045028 0.001554 0.261118 0.647177 -0.089951 -0.003956 11 C 0.023296 -0.054857 -0.225071 -0.089951 6.166547 0.408179 12 H -0.001145 -0.043145 -0.007499 -0.003956 0.408179 0.432639 13 H 0.000556 0.029001 0.005860 0.022839 0.279461 -0.012406 14 H 0.004600 -0.012466 -0.051840 -0.057987 0.494645 -0.020500 15 C 0.051845 0.075286 -0.072520 0.014287 -0.004309 -0.007105 16 H 0.006366 0.025391 -0.015715 -0.005247 0.000884 0.000017 17 H -0.001346 0.010081 -0.004730 -0.010033 -0.002900 -0.001929 18 H 0.006707 -0.000357 0.010909 0.004719 -0.002271 -0.000341 19 O -0.018467 0.022024 -0.007073 0.002475 -0.036016 -0.000945 20 O 0.037507 -0.040706 -0.011047 -0.005236 0.013722 -0.013008 21 H -0.002675 -0.000714 0.005707 0.000486 0.000090 0.000815 22 O 0.042695 0.010316 -0.212036 -0.068387 0.032232 0.009251 23 O -0.062749 -0.030950 -0.084595 0.053570 -0.013512 -0.003522 13 14 15 16 17 18 1 H -0.000613 0.000144 0.006306 -0.008226 0.001735 0.001960 2 C -0.002022 0.003129 -0.214444 -0.047951 0.035948 -0.061799 3 H 0.000003 0.000397 -0.036775 -0.011233 0.002916 -0.007361 4 H 0.000737 0.000046 -0.030296 0.002481 -0.002066 -0.021378 5 C -0.039452 -0.004927 -0.821124 -0.059500 -0.078518 -0.133260 6 C -0.000445 -0.005235 -0.070366 0.004768 -0.102331 0.002891 7 H 0.000556 0.004600 0.051845 0.006366 -0.001346 0.006707 8 H 0.029001 -0.012466 0.075286 0.025391 0.010081 -0.000357 9 C 0.005860 -0.051840 -0.072520 -0.015715 -0.004730 0.010909 10 H 0.022839 -0.057987 0.014287 -0.005247 -0.010033 0.004719 11 C 0.279461 0.494645 -0.004309 0.000884 -0.002900 -0.002271 12 H -0.012406 -0.020500 -0.007105 0.000017 -0.001929 -0.000341 13 H 0.375116 -0.051014 0.012129 0.000843 0.005822 -0.002026 14 H -0.051014 0.529019 -0.002994 -0.000664 0.000221 -0.000115 15 C 0.012129 -0.002994 7.029392 0.418250 0.338708 0.561449 16 H 0.000843 -0.000664 0.418250 0.394514 -0.020713 -0.004558 17 H 0.005822 0.000221 0.338708 -0.020713 0.492113 -0.031128 18 H -0.002026 -0.000115 0.561449 -0.004558 -0.031128 0.481913 19 O 0.021998 -0.005039 0.073553 -0.002820 0.042612 0.020536 20 O 0.004020 0.008160 0.039237 0.003229 -0.005726 0.003730 21 H -0.001768 -0.000459 -0.006605 0.000040 -0.001955 -0.000596 22 O -0.004062 0.033989 0.005449 0.000382 0.004549 -0.000946 23 O -0.001836 -0.006487 -0.009142 -0.001974 -0.004461 0.000127 19 20 21 22 23 1 H 0.013129 0.026545 0.002930 0.000439 0.001045 2 C 0.053827 -0.035472 -0.028499 0.002829 0.001255 3 H -0.009813 -0.008709 0.000239 -0.000077 0.000432 4 H -0.017807 -0.000168 0.001547 0.000259 -0.000029 5 C -0.499699 -0.118302 0.046626 -0.021952 0.012788 6 C 0.112420 -0.053602 0.015454 0.070696 0.070613 7 H -0.018467 0.037507 -0.002675 0.042695 -0.062749 8 H 0.022024 -0.040706 -0.000714 0.010316 -0.030950 9 C -0.007073 -0.011047 0.005707 -0.212036 -0.084595 10 H 0.002475 -0.005236 0.000486 -0.068387 0.053570 11 C -0.036016 0.013722 0.000090 0.032232 -0.013512 12 H -0.000945 -0.013008 0.000815 0.009251 -0.003522 13 H 0.021998 0.004020 -0.001768 -0.004062 -0.001836 14 H -0.005039 0.008160 -0.000459 0.033989 -0.006487 15 C 0.073553 0.039237 -0.006605 0.005449 -0.009142 16 H -0.002820 0.003229 0.000040 0.000382 -0.001974 17 H 0.042612 -0.005726 -0.001955 0.004549 -0.004461 18 H 0.020536 0.003730 -0.000596 -0.000946 0.000127 19 O 9.064156 -0.222135 0.025987 -0.001142 0.001093 20 O -0.222135 8.630463 0.073300 0.002182 -0.000738 21 H 0.025987 0.073300 0.751797 -0.000279 0.000052 22 O -0.001142 0.002182 -0.000279 8.649971 -0.282404 23 O 0.001093 -0.000738 0.000052 -0.282404 8.763338 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002138 0.004355 -0.000248 0.000404 0.008532 -0.005255 2 C 0.004355 0.011957 -0.001710 0.000914 0.012090 -0.002175 3 H -0.000248 -0.001710 0.001821 -0.001561 0.004804 -0.001269 4 H 0.000404 0.000914 -0.001561 0.002386 -0.006394 0.002601 5 C 0.008532 0.012090 0.004804 -0.006394 -0.018286 0.025257 6 C -0.005255 -0.002175 -0.001269 0.002601 0.025257 0.051668 7 H -0.004176 -0.012099 -0.000824 0.000410 -0.000701 -0.036159 8 H -0.006697 -0.014433 -0.001054 0.000862 -0.022251 -0.038843 9 C 0.001732 0.002203 0.000453 -0.000406 0.007685 0.022905 10 H 0.000299 0.001042 0.000195 -0.000091 -0.005314 -0.000901 11 C -0.001098 -0.002009 0.000225 -0.000046 0.000683 -0.010006 12 H 0.000063 0.000310 0.000086 -0.000048 -0.001090 0.002312 13 H -0.000311 -0.001264 -0.000094 0.000020 -0.002815 -0.004015 14 H 0.000010 0.000040 0.000008 0.000005 0.001927 0.002495 15 C 0.000683 0.003562 -0.000550 0.001249 -0.010926 0.010834 16 H -0.000166 -0.001217 -0.000499 0.000171 -0.003113 -0.002436 17 H 0.000106 0.000915 0.000048 0.000122 -0.001011 0.004271 18 H -0.000212 -0.001206 0.000300 -0.000558 0.004424 -0.000416 19 O 0.001038 0.002219 -0.000258 0.000374 0.005488 -0.001466 20 O -0.001220 -0.002029 -0.000126 0.000216 0.000435 -0.000975 21 H 0.000069 -0.000012 0.000014 -0.000049 -0.000498 0.000059 22 O -0.000633 -0.002262 -0.000296 0.000073 0.002629 -0.016453 23 O 0.000314 0.001454 0.000171 -0.000003 -0.000014 0.012218 7 8 9 10 11 12 1 H -0.004176 -0.006697 0.001732 0.000299 -0.001098 0.000063 2 C -0.012099 -0.014433 0.002203 0.001042 -0.002009 0.000310 3 H -0.000824 -0.001054 0.000453 0.000195 0.000225 0.000086 4 H 0.000410 0.000862 -0.000406 -0.000091 -0.000046 -0.000048 5 C -0.000701 -0.022251 0.007685 -0.005314 0.000683 -0.001090 6 C -0.036159 -0.038843 0.022905 -0.000901 -0.010006 0.002312 7 H 0.026871 0.025805 -0.004838 0.004482 0.002691 0.000560 8 H 0.025805 0.076144 -0.031341 -0.000754 0.001897 -0.002968 9 C -0.004838 -0.031341 -0.005939 0.010449 -0.002779 0.000723 10 H 0.004482 -0.000754 0.010449 0.006424 -0.006151 0.000495 11 C 0.002691 0.001897 -0.002779 -0.006151 0.022466 0.001793 12 H 0.000560 -0.002968 0.000723 0.000495 0.001793 -0.003369 13 H 0.001651 0.006111 0.003746 0.000974 -0.005037 0.002490 14 H -0.001040 -0.002331 -0.012279 -0.000796 0.003299 -0.001221 15 C -0.001211 -0.000099 -0.000963 -0.000677 -0.002934 -0.000360 16 H 0.001444 0.001453 0.001929 0.000038 -0.000321 -0.000114 17 H -0.000868 -0.000289 0.000010 -0.000296 -0.000511 -0.000063 18 H 0.000291 -0.000089 -0.000711 -0.000149 0.000479 0.000035 19 O -0.003130 -0.006144 0.002631 0.000067 -0.001313 -0.000042 20 O 0.000847 0.003063 -0.000322 0.000043 0.000111 0.000122 21 H 0.000046 0.000238 -0.000187 -0.000037 0.000102 -0.000040 22 O 0.007449 0.030535 -0.040069 -0.006478 0.009448 -0.000537 23 O -0.012626 -0.012071 0.022811 -0.004018 -0.003396 -0.000287 13 14 15 16 17 18 1 H -0.000311 0.000010 0.000683 -0.000166 0.000106 -0.000212 2 C -0.001264 0.000040 0.003562 -0.001217 0.000915 -0.001206 3 H -0.000094 0.000008 -0.000550 -0.000499 0.000048 0.000300 4 H 0.000020 0.000005 0.001249 0.000171 0.000122 -0.000558 5 C -0.002815 0.001927 -0.010926 -0.003113 -0.001011 0.004424 6 C -0.004015 0.002495 0.010834 -0.002436 0.004271 -0.000416 7 H 0.001651 -0.001040 -0.001211 0.001444 -0.000868 0.000291 8 H 0.006111 -0.002331 -0.000099 0.001453 -0.000289 -0.000089 9 C 0.003746 -0.012279 -0.000963 0.001929 0.000010 -0.000711 10 H 0.000974 -0.000796 -0.000677 0.000038 -0.000296 -0.000149 11 C -0.005037 0.003299 -0.002934 -0.000321 -0.000511 0.000479 12 H 0.002490 -0.001221 -0.000360 -0.000114 -0.000063 0.000035 13 H 0.004825 -0.004892 -0.000162 0.000071 -0.000308 0.000092 14 H -0.004892 0.009569 0.000380 0.000016 0.000046 0.000004 15 C -0.000162 0.000380 -0.000410 0.001666 -0.000774 -0.001587 16 H 0.000071 0.000016 0.001666 0.002923 -0.000883 -0.000518 17 H -0.000308 0.000046 -0.000774 -0.000883 -0.000710 0.000048 18 H 0.000092 0.000004 -0.001587 -0.000518 0.000048 0.000320 19 O -0.002252 0.000812 0.001904 -0.000123 0.000593 -0.000703 20 O 0.000485 -0.000166 0.000131 0.000115 -0.000078 0.000075 21 H 0.000183 -0.000004 0.000023 0.000007 0.000012 0.000008 22 O -0.000951 0.005829 0.000033 -0.000204 -0.000265 0.000046 23 O 0.000322 -0.000416 0.001067 0.000499 0.000334 -0.000022 19 20 21 22 23 1 H 0.001038 -0.001220 0.000069 -0.000633 0.000314 2 C 0.002219 -0.002029 -0.000012 -0.002262 0.001454 3 H -0.000258 -0.000126 0.000014 -0.000296 0.000171 4 H 0.000374 0.000216 -0.000049 0.000073 -0.000003 5 C 0.005488 0.000435 -0.000498 0.002629 -0.000014 6 C -0.001466 -0.000975 0.000059 -0.016453 0.012218 7 H -0.003130 0.000847 0.000046 0.007449 -0.012626 8 H -0.006144 0.003063 0.000238 0.030535 -0.012071 9 C 0.002631 -0.000322 -0.000187 -0.040069 0.022811 10 H 0.000067 0.000043 -0.000037 -0.006478 -0.004018 11 C -0.001313 0.000111 0.000102 0.009448 -0.003396 12 H -0.000042 0.000122 -0.000040 -0.000537 -0.000287 13 H -0.002252 0.000485 0.000183 -0.000951 0.000322 14 H 0.000812 -0.000166 -0.000004 0.005829 -0.000416 15 C 0.001904 0.000131 0.000023 0.000033 0.001067 16 H -0.000123 0.000115 0.000007 -0.000204 0.000499 17 H 0.000593 -0.000078 0.000012 -0.000265 0.000334 18 H -0.000703 0.000075 0.000008 0.000046 -0.000022 19 O 0.002526 -0.001637 -0.000202 -0.000571 0.000230 20 O -0.001637 0.000651 0.000177 0.000090 -0.000049 21 H -0.000202 0.000177 0.000050 0.000016 -0.000007 22 O -0.000571 0.000090 0.000016 0.474479 -0.167082 23 O 0.000230 -0.000049 -0.000007 -0.167082 0.862791 Mulliken charges and spin densities: 1 2 1 H 0.265188 -0.000275 2 C -1.613171 0.000646 3 H 0.205770 -0.000363 4 H 0.268403 0.000651 5 C 2.376710 0.001541 6 C -0.640757 0.014250 7 H 0.291713 -0.005122 8 H 0.411551 0.006742 9 C 0.416607 -0.022557 10 H 0.300658 -0.001154 11 C -1.009485 0.007592 12 H 0.266116 -0.001148 13 H 0.357260 -0.001131 14 H 0.145376 0.001295 15 C -1.350210 0.000879 16 H 0.321435 0.000738 17 H 0.333129 0.000451 18 H 0.171195 -0.000050 19 O -0.632852 0.000041 20 O -0.327245 -0.000039 21 H 0.118479 -0.000031 22 O -0.273956 0.294827 23 O -0.401915 0.702219 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.873810 0.000659 5 C 2.376710 0.001541 6 C 0.062508 0.015870 9 C 0.717265 -0.023711 11 C -0.240733 0.006607 15 C -0.524451 0.002018 19 O -0.632852 0.000041 20 O -0.208765 -0.000071 22 O -0.273956 0.294827 23 O -0.401915 0.702219 APT charges: 1 1 H 0.005226 2 C -0.037398 3 H 0.011659 4 H -0.014238 5 C 0.499671 6 C -0.067674 7 H 0.011907 8 H 0.006248 9 C 0.436102 10 H -0.034158 11 C -0.017406 12 H 0.012968 13 H 0.043901 14 H -0.000470 15 C -0.019100 16 H 0.010905 17 H 0.006610 18 H 0.000289 19 O -0.344351 20 O -0.309571 21 H 0.244858 22 O -0.313799 23 O -0.132180 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.034750 5 C 0.499671 6 C -0.049520 9 C 0.401944 11 C 0.038992 15 C -0.001296 19 O -0.344351 20 O -0.064713 22 O -0.313799 23 O -0.132180 Electronic spatial extent (au): = 1689.5324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5378 Y= -0.2381 Z= 0.4328 Tot= 3.5721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4475 YY= -61.7977 ZZ= -59.9078 XY= -3.9384 XZ= -5.5634 YZ= -1.1305 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0632 YY= 0.5867 ZZ= 2.4765 XY= -3.9384 XZ= -5.5634 YZ= -1.1305 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 54.8868 YYY= 3.3183 ZZZ= -3.6818 XYY= 2.8022 XXY= 19.5271 XXZ= -1.3479 XZZ= -0.4959 YZZ= 2.5973 YYZ= -1.5857 XYZ= -4.1510 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.2122 YYYY= -548.5820 ZZZZ= -300.3809 XXXY= 29.1187 XXXZ= -53.1298 YYYX= 22.8952 YYYZ= -2.1794 ZZZX= -0.5959 ZZZY= -4.8126 XXYY= -296.0873 XXZZ= -251.9076 YYZZ= -140.6650 XXYZ= -20.1761 YYXZ= -5.1633 ZZXY= 10.4953 N-N= 6.046199682947D+02 E-N=-2.467149051674D+03 KE= 5.340868749920D+02 Exact polarizability: 100.925 3.009 96.740 -1.230 -1.129 84.887 Approx polarizability: 98.672 5.964 105.320 0.129 -2.989 96.695 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.03014 -0.01076 -0.01005 2 C(13) 0.00083 0.92922 0.33157 0.30995 3 H(1) 0.00000 0.01204 0.00430 0.00402 4 H(1) 0.00014 0.60461 0.21574 0.20168 5 C(13) -0.00066 -0.74223 -0.26485 -0.24758 6 C(13) 0.00415 4.66601 1.66495 1.55641 7 H(1) -0.00042 -1.86269 -0.66465 -0.62133 8 H(1) -0.00019 -0.83699 -0.29866 -0.27919 9 C(13) -0.01028 -11.56095 -4.12524 -3.85632 10 H(1) 0.00311 13.91272 4.96440 4.64078 11 C(13) 0.00055 0.62304 0.22232 0.20782 12 H(1) -0.00013 -0.58684 -0.20940 -0.19575 13 H(1) -0.00039 -1.72570 -0.61577 -0.57563 14 H(1) -0.00011 -0.47193 -0.16840 -0.15742 15 C(13) 0.00000 0.00087 0.00031 0.00029 16 H(1) 0.00001 0.06187 0.02208 0.02064 17 H(1) 0.00002 0.09434 0.03366 0.03147 18 H(1) 0.00006 0.25516 0.09105 0.08511 19 O(17) 0.00010 -0.06163 -0.02199 -0.02056 20 O(17) 0.00003 -0.01732 -0.00618 -0.00578 21 H(1) 0.00000 0.00824 0.00294 0.00275 22 O(17) 0.04061 -24.61836 -8.78444 -8.21180 23 O(17) 0.03967 -24.04618 -8.58027 -8.02094 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001877 -0.001124 -0.000753 2 Atom 0.002671 -0.001327 -0.001345 3 Atom 0.001959 -0.000661 -0.001298 4 Atom 0.001405 -0.000709 -0.000696 5 Atom 0.005411 -0.002747 -0.002664 6 Atom 0.010505 -0.000170 -0.010336 7 Atom 0.015565 -0.005732 -0.009832 8 Atom 0.006260 -0.004351 -0.001909 9 Atom 0.011521 -0.004236 -0.007285 10 Atom 0.002946 -0.007616 0.004670 11 Atom 0.000271 0.003789 -0.004060 12 Atom -0.000660 0.004692 -0.004033 13 Atom 0.000684 0.000415 -0.001099 14 Atom -0.003814 0.005191 -0.001378 15 Atom 0.002338 -0.001652 -0.000686 16 Atom 0.002055 -0.001220 -0.000836 17 Atom 0.001544 -0.001714 0.000170 18 Atom 0.001235 -0.000831 -0.000404 19 Atom 0.001543 -0.000565 -0.000978 20 Atom 0.001575 -0.000365 -0.001210 21 Atom 0.001067 -0.000397 -0.000670 22 Atom -0.211835 -0.801761 1.013597 23 Atom -0.396681 -1.379322 1.776003 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000134 -0.000931 0.000026 2 Atom -0.000972 -0.000885 0.000342 3 Atom -0.001192 -0.000371 0.000212 4 Atom -0.000253 0.000049 0.000019 5 Atom 0.000082 0.001281 0.000019 6 Atom -0.012089 -0.008712 0.010590 7 Atom -0.004213 -0.003112 0.001232 8 Atom 0.002900 -0.005053 -0.001578 9 Atom 0.006011 0.009466 0.004564 10 Atom 0.002775 0.014828 0.002925 11 Atom 0.007949 0.002279 0.002833 12 Atom 0.005547 0.000032 0.000260 13 Atom 0.003081 0.001900 0.001869 14 Atom 0.002975 0.001667 0.005858 15 Atom -0.000572 0.001783 -0.000306 16 Atom -0.001660 0.002155 -0.000936 17 Atom 0.000041 0.002444 0.000048 18 Atom -0.000338 0.000990 -0.000170 19 Atom 0.000979 0.000688 0.000416 20 Atom 0.001150 -0.000198 -0.000099 21 Atom 0.000656 -0.000147 -0.000057 22 Atom -0.200055 -1.015088 0.366067 23 Atom -0.392643 -1.874718 0.649849 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.604 -0.216 -0.202 0.0951 0.9814 0.1666 1 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 0.2904 -0.1874 0.9384 Bcc 0.0022 1.162 0.415 0.388 0.9522 -0.0408 -0.3029 Baa -0.0017 -0.225 -0.080 -0.075 0.0240 0.7297 -0.6833 2 C(13) Bbb -0.0014 -0.190 -0.068 -0.063 0.3052 0.6455 0.7001 Bcc 0.0031 0.415 0.148 0.138 0.9520 -0.2253 -0.2072 Baa -0.0014 -0.727 -0.259 -0.243 0.0078 -0.2771 0.9608 3 H(1) Bbb -0.0011 -0.590 -0.210 -0.197 0.3772 0.8907 0.2538 Bcc 0.0025 1.317 0.470 0.439 0.9261 -0.3604 -0.1115 Baa -0.0008 -0.400 -0.143 -0.134 0.1151 0.9003 -0.4198 4 H(1) Bbb -0.0007 -0.366 -0.130 -0.122 0.0297 0.4193 0.9074 Bcc 0.0014 0.766 0.273 0.256 0.9929 -0.1169 0.0215 Baa -0.0029 -0.384 -0.137 -0.128 -0.1523 -0.0505 0.9870 5 C(13) Bbb -0.0027 -0.369 -0.132 -0.123 -0.0177 0.9987 0.0484 Bcc 0.0056 0.753 0.269 0.251 0.9882 0.0101 0.1530 Baa -0.0170 -2.288 -0.816 -0.763 0.0514 -0.5041 0.8621 6 C(13) Bbb -0.0065 -0.868 -0.310 -0.290 0.6560 0.6679 0.3514 Bcc 0.0235 3.156 1.126 1.053 0.7530 -0.5475 -0.3650 Baa -0.0103 -5.517 -1.969 -1.840 0.0882 -0.1811 0.9795 7 H(1) Bbb -0.0064 -3.433 -1.225 -1.145 0.2074 0.9651 0.1598 Bcc 0.0168 8.950 3.194 2.985 0.9743 -0.1891 -0.1227 Baa -0.0052 -2.760 -0.985 -0.921 -0.1207 0.9540 0.2745 8 H(1) Bbb -0.0043 -2.288 -0.816 -0.763 0.4661 -0.1897 0.8642 Bcc 0.0095 5.048 1.801 1.684 0.8765 0.2323 -0.4218 Baa -0.0119 -1.592 -0.568 -0.531 -0.2847 -0.3170 0.9047 9 C(13) Bbb -0.0060 -0.808 -0.288 -0.270 -0.4066 0.8946 0.1855 Bcc 0.0179 2.400 0.856 0.801 0.8681 0.3150 0.3836 Baa -0.0110 -5.893 -2.103 -1.966 0.7277 -0.0038 -0.6859 10 H(1) Bbb -0.0082 -4.386 -1.565 -1.463 -0.0990 0.9889 -0.1105 Bcc 0.0193 10.279 3.668 3.429 0.6787 0.1483 0.7193 Baa -0.0061 -0.820 -0.293 -0.274 0.7801 -0.6256 -0.0027 11 C(13) Bbb -0.0049 -0.662 -0.236 -0.221 -0.1444 -0.1842 0.9722 Bcc 0.0110 1.482 0.529 0.494 0.6087 0.7581 0.2340 Baa -0.0042 -2.248 -0.802 -0.750 0.7099 -0.4578 0.5352 12 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 -0.4621 0.2706 0.8445 Bcc 0.0082 4.364 1.557 1.456 0.5315 0.8468 0.0195 Baa -0.0025 -1.355 -0.483 -0.452 -0.6465 0.7528 -0.1239 13 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 -0.3870 -0.1836 0.9036 Bcc 0.0048 2.578 0.920 0.860 0.6575 0.6322 0.4100 Baa -0.0048 -2.580 -0.921 -0.861 0.3798 -0.5481 0.7453 14 H(1) Bbb -0.0047 -2.486 -0.887 -0.829 0.8912 0.0007 -0.4537 Bcc 0.0095 5.067 1.808 1.690 0.2482 0.8364 0.4887 Baa -0.0017 -0.234 -0.083 -0.078 0.0520 0.9793 0.1954 15 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 -0.4346 -0.1540 0.8874 Bcc 0.0032 0.436 0.156 0.145 0.8991 -0.1310 0.4176 Baa -0.0020 -1.071 -0.382 -0.357 -0.2786 0.4320 0.8578 16 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.4901 0.8321 -0.2598 Bcc 0.0039 2.087 0.745 0.696 0.8260 -0.3480 0.4435 Baa -0.0017 -0.918 -0.327 -0.306 0.1929 0.9423 -0.2734 17 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 -0.5724 0.3344 0.7487 Bcc 0.0034 1.812 0.647 0.604 0.7970 0.0121 0.6039 Baa -0.0009 -0.475 -0.170 -0.158 -0.0626 0.8956 0.4403 18 H(1) Bbb -0.0009 -0.462 -0.165 -0.154 -0.4412 -0.4206 0.7927 Bcc 0.0018 0.937 0.334 0.312 0.8952 -0.1447 0.4215 Baa -0.0012 0.090 0.032 0.030 -0.0544 -0.4656 0.8833 19 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.4371 0.8065 0.3982 Bcc 0.0021 -0.154 -0.055 -0.051 0.8978 0.3644 0.2474 Baa -0.0012 0.089 0.032 0.030 0.0519 0.0454 0.9976 20 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.4226 0.9061 -0.0193 Bcc 0.0021 -0.154 -0.055 -0.051 0.9048 0.4206 -0.0662 Baa -0.0007 -0.364 -0.130 -0.121 0.0703 0.0359 0.9969 21 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 -0.3578 0.9338 -0.0085 Bcc 0.0013 0.710 0.253 0.237 0.9312 0.3561 -0.0785 Baa -0.8729 63.161 22.537 21.068 0.0264 0.9839 -0.1767 22 O(17) Bbb -0.7844 56.761 20.254 18.933 0.8745 0.0629 0.4809 Bcc 1.6573 -119.922 -42.791 -40.002 -0.4843 0.1672 0.8588 Baa -1.5172 109.785 39.174 36.620 0.3914 0.9193 0.0414 23 O(17) Bbb -1.4711 106.447 37.983 35.507 0.7774 -0.3544 0.5197 Bcc 2.9883 -216.233 -77.157 -72.127 -0.4925 0.1712 0.8533 --------------------------------------------------------------------------------- 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 --- -8.8028 -5.9731 0.0006 0.0009 0.0011 3.2611 Low frequencies --- 31.9903 83.9885 107.7345 Diagonal vibrational polarizability: 16.4100877 51.7084370 61.2720489 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 -- 31.9625 83.9868 107.7338 Red. masses -- 4.2004 4.1774 6.9280 Frc consts -- 0.0025 0.0174 0.0474 IR Inten -- 2.2796 1.2672 1.2835 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.14 0.03 -0.10 -0.09 -0.03 0.15 0.03 0.02 2 6 -0.01 -0.05 0.07 -0.09 -0.03 -0.01 0.11 0.06 0.03 3 1 0.00 -0.07 0.17 -0.14 -0.02 0.07 0.16 0.04 0.04 4 1 0.00 0.00 0.04 -0.08 -0.05 -0.03 0.09 0.11 0.09 5 6 0.01 0.02 0.03 -0.04 0.06 -0.02 0.03 0.04 -0.03 6 6 0.00 -0.03 0.05 -0.02 0.16 -0.05 0.06 0.02 -0.11 7 1 0.03 -0.04 0.03 -0.01 0.21 -0.21 0.13 0.02 -0.22 8 1 -0.04 -0.01 0.06 0.02 0.30 0.04 0.09 0.10 -0.06 9 6 -0.03 -0.09 0.07 -0.04 0.02 0.02 -0.02 -0.11 -0.11 10 1 -0.10 -0.21 -0.01 0.06 -0.02 0.00 -0.09 -0.24 -0.20 11 6 0.02 -0.13 0.27 -0.15 0.02 0.07 -0.04 -0.14 0.11 12 1 0.13 -0.01 0.35 -0.34 0.08 0.09 0.00 0.00 0.20 13 1 -0.02 -0.24 0.37 -0.08 0.07 -0.05 -0.07 -0.22 0.18 14 1 -0.01 -0.17 0.25 -0.10 -0.07 0.22 -0.07 -0.23 0.13 15 6 0.05 0.14 0.09 -0.12 0.07 -0.02 -0.05 0.05 -0.04 16 1 0.08 0.12 0.18 -0.30 0.18 0.00 -0.06 0.05 -0.06 17 1 0.04 0.19 0.04 0.04 0.16 0.00 -0.08 0.06 -0.07 18 1 0.06 0.20 0.10 -0.15 -0.12 -0.06 -0.07 0.04 0.02 19 8 0.02 0.05 -0.10 0.05 0.01 -0.02 -0.01 0.05 0.01 20 8 -0.03 -0.04 -0.17 0.29 -0.06 -0.04 0.20 0.01 0.00 21 1 -0.03 -0.05 -0.20 0.30 -0.21 0.05 0.22 -0.02 0.15 22 8 0.01 0.05 -0.04 -0.07 -0.07 0.09 0.05 -0.05 -0.23 23 8 -0.04 0.07 -0.22 0.12 -0.13 -0.03 -0.33 0.07 0.32 4 5 6 A A A Frequencies -- 166.2187 187.3434 209.9483 Red. masses -- 3.1192 3.5210 1.1944 Frc consts -- 0.0508 0.0728 0.0310 IR Inten -- 3.4492 3.4408 1.5653 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.11 -0.08 -0.14 0.00 -0.04 -0.06 -0.01 -0.02 2 6 -0.01 0.13 -0.07 -0.14 -0.08 -0.08 -0.04 0.00 -0.02 3 1 0.13 0.07 0.01 -0.32 0.00 -0.14 -0.05 0.00 -0.01 4 1 0.05 0.29 -0.19 -0.11 -0.28 -0.17 -0.03 -0.01 -0.04 5 6 -0.01 0.01 0.03 0.05 0.00 0.05 -0.01 0.00 0.00 6 6 -0.06 -0.10 0.10 0.02 0.06 0.12 -0.01 0.02 0.01 7 1 -0.05 -0.14 0.21 0.02 0.07 0.10 -0.02 0.02 0.02 8 1 -0.12 -0.19 0.04 0.03 0.05 0.11 -0.01 0.01 0.01 9 6 -0.06 -0.02 0.05 -0.07 0.04 0.02 0.00 0.03 0.00 10 1 -0.10 0.06 0.09 -0.16 0.04 0.01 -0.03 0.03 0.00 11 6 -0.02 0.00 -0.08 -0.18 0.05 0.00 0.00 0.02 0.03 12 1 0.14 -0.10 -0.12 -0.30 0.05 -0.02 0.57 0.02 0.09 13 1 -0.10 0.03 0.03 -0.14 0.14 -0.07 -0.30 -0.05 0.52 14 1 -0.09 0.10 -0.25 -0.16 -0.01 0.06 -0.26 0.10 -0.43 15 6 0.16 -0.04 0.01 0.16 0.00 0.05 -0.02 -0.01 -0.01 16 1 0.35 -0.15 0.00 0.36 -0.12 0.06 -0.05 0.01 -0.02 17 1 0.05 -0.16 0.04 0.02 -0.09 0.04 0.00 0.00 0.00 18 1 0.22 0.16 -0.03 0.21 0.21 0.06 -0.03 -0.04 -0.02 19 8 -0.09 0.05 0.03 0.19 -0.06 0.01 -0.01 0.00 0.00 20 8 0.20 -0.08 -0.02 -0.02 0.04 0.05 0.00 -0.01 -0.01 21 1 0.23 -0.14 0.20 -0.07 -0.09 -0.23 -0.01 -0.04 -0.02 22 8 -0.06 0.02 0.03 0.04 -0.03 -0.17 0.03 -0.02 -0.04 23 8 -0.08 0.02 -0.08 -0.04 0.00 0.01 0.06 -0.03 0.04 7 8 9 A A A Frequencies -- 227.8940 240.0763 257.0455 Red. masses -- 1.0746 3.3126 1.1194 Frc consts -- 0.0329 0.1125 0.0436 IR Inten -- 3.6162 6.7253 51.3225 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.21 -0.13 0.06 0.04 0.01 -0.17 -0.20 -0.07 2 6 -0.01 0.01 -0.02 -0.07 -0.05 -0.04 0.01 -0.01 0.02 3 1 0.21 -0.11 0.30 -0.26 0.03 -0.18 0.16 -0.09 0.24 4 1 0.09 0.34 -0.22 -0.10 -0.29 0.00 0.06 0.22 -0.07 5 6 0.01 0.00 0.01 0.00 0.02 -0.03 -0.02 0.01 -0.01 6 6 0.01 0.00 0.02 -0.02 -0.06 -0.03 0.00 0.02 -0.03 7 1 0.02 0.00 0.02 0.04 -0.09 0.00 0.00 0.02 -0.07 8 1 0.01 0.00 0.02 -0.07 -0.07 -0.04 0.02 0.04 -0.01 9 6 0.00 0.00 0.01 -0.02 -0.09 -0.01 0.00 0.00 -0.02 10 1 -0.01 0.00 0.01 0.02 -0.06 0.01 0.02 -0.01 -0.02 11 6 -0.01 0.00 -0.01 0.12 -0.09 -0.09 0.02 0.00 0.00 12 1 -0.05 -0.01 -0.02 0.36 -0.17 -0.12 0.04 0.01 0.01 13 1 0.00 0.02 -0.04 0.06 -0.17 0.03 0.02 -0.03 0.01 14 1 0.00 0.00 0.01 0.10 0.08 -0.26 0.03 0.00 0.01 15 6 0.02 -0.01 0.01 0.00 0.14 0.03 -0.02 0.00 -0.02 16 1 -0.33 0.19 0.09 -0.19 0.24 0.19 0.27 -0.17 -0.10 17 1 0.36 0.15 0.09 0.20 0.33 0.00 -0.31 -0.15 -0.08 18 1 0.00 -0.37 -0.16 -0.01 -0.01 -0.03 0.00 0.30 0.12 19 8 0.01 0.00 0.01 0.10 -0.02 -0.01 0.01 0.00 0.00 20 8 -0.02 0.01 0.02 0.07 0.18 0.13 0.00 0.04 0.04 21 1 -0.05 -0.14 -0.12 0.02 -0.11 -0.14 -0.08 -0.51 -0.39 22 8 0.02 0.00 -0.03 -0.09 -0.03 0.09 -0.02 0.00 0.02 23 8 -0.01 0.01 0.00 -0.10 -0.03 -0.05 0.01 -0.01 0.01 10 11 12 A A A Frequencies -- 275.6549 283.6476 333.9293 Red. masses -- 2.0422 1.4150 3.2987 Frc consts -- 0.0914 0.0671 0.2167 IR Inten -- 12.9487 36.7289 8.3655 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.12 0.12 0.14 0.29 0.08 -0.17 0.23 0.00 2 6 0.14 0.02 0.06 -0.02 0.08 -0.02 -0.01 0.16 -0.03 3 1 0.10 0.06 -0.14 -0.15 0.16 -0.31 0.10 0.13 -0.05 4 1 0.06 -0.11 0.26 -0.07 -0.15 0.08 0.04 0.28 -0.14 5 6 0.05 -0.01 0.00 -0.03 0.01 0.02 0.03 0.07 0.08 6 6 0.03 0.02 0.00 -0.03 -0.04 0.04 0.01 0.07 0.09 7 1 0.03 0.03 -0.03 -0.03 -0.06 0.12 0.11 0.05 0.03 8 1 0.04 0.05 0.01 -0.06 -0.09 0.00 -0.02 0.11 0.11 9 6 0.00 0.00 0.02 -0.01 0.00 0.02 -0.06 -0.03 0.05 10 1 0.05 0.01 0.03 -0.06 0.01 0.01 -0.12 0.00 0.05 11 6 -0.13 0.02 -0.03 0.05 0.00 0.02 0.11 -0.03 -0.04 12 1 0.00 -0.02 -0.04 -0.06 0.01 0.02 0.21 -0.12 -0.09 13 1 -0.27 0.14 0.14 0.14 -0.04 -0.10 0.16 -0.16 -0.08 14 1 -0.27 -0.03 -0.22 0.14 0.01 0.15 0.20 0.18 -0.06 15 6 0.02 -0.06 -0.03 -0.03 -0.01 0.01 -0.16 -0.04 0.01 16 1 -0.13 0.02 -0.06 -0.15 0.06 0.03 -0.11 -0.05 -0.21 17 1 0.14 -0.03 0.03 0.08 0.04 0.04 -0.34 -0.14 -0.02 18 1 -0.01 -0.24 -0.07 -0.04 -0.14 -0.03 -0.23 -0.05 0.20 19 8 0.07 -0.01 -0.02 -0.05 0.03 0.01 0.22 -0.01 0.02 20 8 -0.02 -0.02 -0.03 0.01 -0.01 -0.01 -0.05 -0.09 -0.08 21 1 -0.09 -0.37 -0.38 -0.06 -0.59 -0.39 -0.03 0.25 -0.04 22 8 -0.05 0.02 0.09 0.05 -0.01 -0.07 -0.05 -0.05 -0.01 23 8 -0.08 0.03 -0.04 0.05 -0.01 0.02 -0.06 -0.05 -0.02 13 14 15 A A A Frequencies -- 367.1970 378.9083 398.3424 Red. masses -- 2.4454 2.5867 3.1705 Frc consts -- 0.1943 0.2188 0.2964 IR Inten -- 4.2392 1.2690 3.2139 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.07 0.06 0.10 -0.27 0.07 -0.23 -0.02 -0.05 2 6 -0.07 0.02 0.03 -0.04 -0.10 0.14 -0.13 -0.02 -0.04 3 1 -0.17 0.07 -0.03 -0.18 -0.07 0.29 -0.30 0.04 0.01 4 1 -0.07 -0.10 0.02 -0.08 -0.19 0.23 -0.07 -0.17 -0.21 5 6 -0.02 0.02 0.07 0.00 0.08 0.02 0.03 0.04 0.04 6 6 0.05 0.15 -0.10 -0.03 0.02 0.06 0.10 0.02 0.01 7 1 0.08 0.23 -0.43 0.01 0.00 0.09 0.14 0.06 -0.15 8 1 0.26 0.39 0.08 -0.08 0.01 0.05 0.10 0.17 0.11 9 6 0.00 0.00 -0.09 -0.05 0.01 0.04 0.14 -0.12 0.09 10 1 0.08 -0.05 -0.11 -0.09 0.02 0.05 0.18 -0.13 0.09 11 6 0.09 -0.02 -0.02 0.07 0.00 0.00 -0.05 -0.09 -0.09 12 1 0.17 0.02 0.01 0.09 -0.04 -0.02 -0.13 -0.28 -0.21 13 1 0.10 -0.15 0.00 0.13 -0.09 -0.06 -0.13 0.22 -0.08 14 1 0.12 0.04 -0.02 0.15 0.13 0.04 -0.18 -0.16 -0.25 15 6 0.15 -0.03 0.06 0.04 -0.16 -0.10 -0.08 -0.02 0.01 16 1 0.15 -0.03 0.14 0.00 -0.12 -0.36 -0.03 -0.05 -0.14 17 1 0.28 -0.05 0.17 0.08 -0.37 0.11 -0.22 -0.12 -0.01 18 1 0.22 -0.02 -0.14 0.04 -0.33 -0.21 -0.12 0.00 0.12 19 8 -0.06 0.03 0.07 0.00 0.12 -0.03 -0.07 0.10 0.03 20 8 -0.06 -0.10 -0.01 0.04 0.12 -0.06 0.00 0.01 -0.03 21 1 -0.06 -0.15 -0.04 0.05 0.10 -0.02 -0.01 -0.08 -0.03 22 8 -0.07 -0.01 0.01 -0.02 -0.03 -0.04 0.19 -0.01 0.08 23 8 -0.03 -0.03 0.00 -0.02 -0.03 -0.01 -0.05 0.08 -0.03 16 17 18 A A A Frequencies -- 471.2159 526.3585 544.3250 Red. masses -- 2.3796 3.9752 3.3915 Frc consts -- 0.3113 0.6489 0.5920 IR Inten -- 1.1862 10.7503 4.2971 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.03 0.00 -0.03 -0.14 -0.14 0.16 -0.25 -0.06 2 6 0.09 -0.03 -0.01 0.06 -0.10 -0.12 -0.02 0.00 0.05 3 1 0.20 -0.07 -0.04 -0.11 -0.05 -0.04 -0.20 0.04 0.26 4 1 0.03 0.07 0.15 0.12 -0.26 -0.28 -0.08 -0.12 0.17 5 6 -0.03 -0.06 -0.08 0.14 -0.01 -0.01 0.01 0.18 -0.09 6 6 -0.05 0.12 0.07 0.11 0.01 0.05 -0.05 0.01 -0.02 7 1 -0.11 0.25 -0.28 0.03 -0.01 0.22 0.06 -0.12 0.30 8 1 -0.07 0.45 0.27 0.10 -0.14 -0.04 -0.31 -0.21 -0.19 9 6 -0.05 -0.02 0.19 0.08 0.13 0.00 0.01 -0.02 0.03 10 1 -0.14 0.00 0.19 0.13 0.21 0.05 0.03 -0.03 0.03 11 6 0.04 0.02 -0.03 0.07 0.20 0.08 0.00 -0.02 -0.01 12 1 0.09 -0.23 -0.16 0.09 0.35 0.17 -0.01 -0.07 -0.03 13 1 0.09 0.05 -0.12 0.09 0.06 0.10 0.00 0.02 -0.02 14 1 0.10 0.27 -0.11 0.11 0.16 0.18 0.00 -0.01 -0.03 15 6 0.01 0.05 -0.04 -0.04 0.03 -0.01 0.04 0.14 -0.23 16 1 0.02 0.03 0.11 -0.09 0.06 -0.06 0.07 0.13 -0.22 17 1 0.03 0.15 -0.11 -0.15 0.10 -0.15 0.09 0.11 -0.16 18 1 0.03 0.13 -0.04 -0.13 -0.01 0.21 0.07 0.16 -0.32 19 8 -0.07 -0.07 -0.04 -0.10 0.08 0.05 0.05 0.00 0.14 20 8 0.00 0.00 0.03 -0.02 -0.03 0.01 -0.07 -0.19 0.08 21 1 0.00 -0.04 0.05 -0.02 -0.13 0.01 -0.07 -0.08 0.02 22 8 0.08 -0.05 -0.05 -0.03 -0.14 0.01 0.05 -0.01 0.00 23 8 -0.04 -0.01 -0.02 -0.18 -0.11 -0.08 -0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 579.5578 794.6469 850.0391 Red. masses -- 3.7813 3.6878 2.4627 Frc consts -- 0.7483 1.3721 1.0484 IR Inten -- 4.4093 4.2381 1.1468 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.20 0.17 -0.16 0.17 0.17 -0.10 0.03 0.04 2 6 -0.12 0.12 0.13 -0.11 0.09 0.12 -0.02 0.03 0.04 3 1 0.10 0.06 0.03 -0.08 0.09 0.07 -0.10 0.05 0.05 4 1 -0.17 0.32 0.28 -0.11 0.13 0.12 0.01 -0.04 -0.05 5 6 -0.18 0.00 0.00 0.05 -0.02 0.03 0.01 -0.03 0.00 6 6 -0.06 -0.01 -0.08 0.21 -0.04 0.19 -0.02 -0.13 -0.10 7 1 -0.14 -0.03 0.10 0.24 0.02 -0.04 -0.02 -0.05 -0.35 8 1 -0.07 -0.15 -0.17 0.44 0.07 0.29 0.01 0.13 0.06 9 6 0.16 0.05 0.00 0.05 0.00 -0.04 0.11 -0.06 0.13 10 1 0.34 0.08 0.04 -0.10 0.08 -0.02 -0.10 -0.21 0.01 11 6 0.03 0.12 0.04 0.01 -0.02 -0.01 0.07 0.10 0.08 12 1 0.00 0.22 0.09 -0.04 0.08 0.04 -0.16 -0.23 -0.13 13 1 -0.02 0.17 0.11 -0.02 0.01 0.03 -0.02 0.70 0.01 14 1 -0.03 -0.04 0.05 -0.03 -0.15 0.02 -0.12 0.03 -0.17 15 6 0.01 -0.02 0.02 0.03 0.09 -0.18 0.01 0.00 -0.02 16 1 0.12 -0.09 0.10 -0.06 0.16 -0.34 -0.01 0.00 0.02 17 1 0.12 -0.11 0.17 -0.06 0.11 -0.26 0.00 0.04 -0.06 18 1 0.12 0.08 -0.23 -0.05 -0.01 -0.04 0.00 0.01 0.01 19 8 0.06 -0.10 -0.08 -0.09 -0.15 -0.13 0.04 0.04 0.04 20 8 0.02 0.04 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 21 1 0.02 0.10 0.00 0.01 -0.05 0.08 0.00 0.03 -0.04 22 8 0.15 -0.13 0.03 -0.09 0.03 -0.01 -0.13 0.03 -0.10 23 8 -0.14 -0.05 -0.07 0.01 -0.01 0.01 0.01 -0.03 0.01 22 23 24 A A A Frequencies -- 868.5937 892.1403 933.9417 Red. masses -- 2.3677 2.5986 1.5914 Frc consts -- 1.0525 1.2186 0.8179 IR Inten -- 10.3287 6.6901 6.0586 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.06 -0.06 -0.12 -0.05 -0.02 -0.09 0.12 0.09 2 6 0.02 -0.01 -0.04 0.03 0.06 0.04 -0.04 -0.01 0.03 3 1 0.05 -0.02 -0.01 -0.29 0.17 0.17 0.06 -0.03 -0.08 4 1 0.00 0.02 0.03 0.12 -0.21 -0.21 -0.03 0.08 0.01 5 6 -0.01 0.08 -0.02 0.12 0.13 0.01 -0.01 -0.06 0.00 6 6 0.05 0.18 0.02 -0.02 -0.04 -0.13 0.13 0.03 -0.05 7 1 0.03 0.02 0.57 0.08 -0.07 -0.13 0.16 -0.07 0.23 8 1 -0.18 -0.24 -0.26 -0.12 -0.01 -0.12 0.14 -0.26 -0.23 9 6 0.13 0.03 0.04 -0.11 -0.04 0.03 -0.09 -0.03 0.02 10 1 0.11 -0.21 -0.10 -0.05 -0.11 0.00 -0.02 -0.28 -0.12 11 6 0.03 -0.09 0.02 -0.03 0.08 0.03 -0.06 0.05 0.06 12 1 -0.07 -0.33 -0.13 0.07 -0.06 -0.04 0.11 -0.30 -0.12 13 1 0.01 0.23 -0.05 0.05 -0.01 -0.06 0.10 -0.04 -0.15 14 1 -0.06 -0.09 -0.14 0.07 0.36 0.01 0.10 0.55 -0.04 15 6 -0.02 -0.02 0.10 0.04 0.02 0.10 -0.02 -0.03 -0.05 16 1 0.05 -0.06 0.03 -0.03 0.11 -0.37 0.03 -0.07 0.22 17 1 0.02 -0.14 0.24 -0.11 -0.22 0.21 0.07 0.13 -0.11 18 1 0.02 -0.03 -0.03 -0.07 -0.27 0.23 0.04 0.14 -0.12 19 8 -0.05 -0.07 -0.06 -0.05 -0.12 -0.12 0.00 0.01 0.03 20 8 0.00 0.00 0.02 0.00 -0.02 0.06 0.00 0.02 -0.03 21 1 0.00 -0.04 0.05 0.00 -0.04 0.06 0.01 -0.01 -0.01 22 8 -0.11 0.02 -0.06 0.06 -0.01 0.02 0.02 0.00 0.02 23 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 950.0445 980.0321 1015.3121 Red. masses -- 1.4637 1.7824 4.0073 Frc consts -- 0.7784 1.0086 2.4339 IR Inten -- 0.7858 1.2249 2.8182 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.25 -0.15 -0.44 0.31 0.25 0.15 0.07 0.04 2 6 -0.04 0.12 0.01 0.02 -0.02 0.12 -0.09 -0.04 -0.02 3 1 -0.28 0.16 0.39 -0.08 0.05 -0.14 0.30 -0.16 -0.15 4 1 -0.12 -0.08 0.19 0.20 -0.08 -0.34 -0.20 0.30 0.30 5 6 0.06 -0.02 -0.07 0.08 -0.09 0.04 0.00 -0.06 -0.01 6 6 -0.01 0.02 0.00 -0.09 0.07 -0.05 -0.02 0.01 -0.01 7 1 -0.08 0.03 0.04 -0.39 0.11 0.15 -0.13 0.04 0.04 8 1 -0.06 0.00 -0.03 -0.15 -0.05 -0.13 0.09 -0.07 -0.05 9 6 0.01 0.02 0.00 0.04 0.07 0.02 0.01 0.01 -0.02 10 1 0.01 0.03 0.01 0.12 0.02 0.00 0.06 -0.12 -0.09 11 6 -0.01 -0.02 -0.01 -0.02 -0.08 -0.01 -0.01 -0.01 0.02 12 1 0.01 0.00 0.01 0.03 -0.12 -0.03 0.01 -0.14 -0.05 13 1 0.00 -0.06 0.00 0.01 -0.13 -0.03 0.03 0.03 -0.05 14 1 0.00 -0.03 0.01 0.01 -0.04 -0.01 0.01 0.11 -0.04 15 6 0.04 -0.11 0.02 0.05 0.02 -0.06 0.07 -0.03 0.01 16 1 -0.11 -0.05 0.37 -0.05 0.09 -0.14 -0.11 0.08 -0.10 17 1 -0.04 0.29 -0.37 -0.06 0.10 -0.21 -0.14 0.05 -0.20 18 1 -0.06 0.04 0.38 -0.04 -0.06 0.14 -0.10 -0.19 0.39 19 8 0.00 -0.02 0.01 -0.01 0.00 0.01 0.05 0.24 -0.22 20 8 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.02 -0.16 0.23 21 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.05 0.12 -0.03 22 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1028.8255 1086.3902 1094.7543 Red. masses -- 1.6512 2.0679 1.5624 Frc consts -- 1.0298 1.4380 1.1033 IR Inten -- 2.4625 13.2100 1.7602 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.01 -0.02 -0.14 0.10 0.08 -0.07 0.23 0.17 2 6 -0.07 -0.03 -0.05 0.03 -0.03 0.04 -0.07 -0.05 0.04 3 1 0.25 -0.14 -0.09 0.00 0.00 -0.08 0.21 -0.12 -0.21 4 1 -0.19 0.24 0.29 0.11 -0.06 -0.16 -0.07 0.22 0.07 5 6 0.00 0.00 0.01 0.01 0.02 0.03 0.06 0.04 -0.05 6 6 -0.04 0.01 0.00 -0.06 0.09 0.07 0.06 0.03 -0.08 7 1 -0.07 0.02 0.02 0.17 -0.01 0.13 0.40 -0.12 0.02 8 1 0.08 -0.04 -0.02 -0.19 0.01 0.01 -0.40 0.03 -0.14 9 6 -0.01 -0.01 -0.04 -0.11 -0.10 -0.14 -0.02 -0.05 0.10 10 1 0.04 -0.15 -0.12 -0.13 -0.24 -0.22 -0.12 0.22 0.24 11 6 0.01 0.01 0.03 0.13 0.06 0.02 0.01 0.02 -0.07 12 1 -0.02 -0.11 -0.05 -0.23 0.09 -0.01 -0.01 0.32 0.11 13 1 0.02 0.14 -0.03 -0.05 0.55 0.11 -0.07 -0.10 0.11 14 1 -0.02 0.07 -0.06 -0.15 -0.27 -0.16 0.02 -0.20 0.11 15 6 0.11 0.05 0.02 0.00 -0.05 -0.04 0.02 -0.04 0.02 16 1 -0.12 0.22 -0.40 -0.03 -0.04 0.20 -0.02 -0.02 0.09 17 1 -0.20 -0.02 -0.13 0.03 0.16 -0.20 -0.01 0.05 -0.07 18 1 -0.11 -0.27 0.41 0.01 0.09 0.05 -0.02 -0.02 0.14 19 8 -0.02 -0.06 0.10 -0.01 -0.01 -0.03 -0.02 0.00 0.02 20 8 0.00 0.05 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 21 1 0.01 -0.05 0.01 0.00 -0.01 0.02 0.00 -0.03 0.01 22 8 0.02 -0.01 0.01 0.06 0.00 0.05 -0.02 0.01 -0.02 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1174.3390 1214.0181 1225.2450 Red. masses -- 2.1145 2.2522 2.2520 Frc consts -- 1.7181 1.9558 1.9919 IR Inten -- 14.7374 36.2206 12.8060 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 -0.03 0.01 0.10 0.07 -0.03 0.19 0.13 2 6 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.08 -0.01 0.03 3 1 -0.02 0.02 0.05 0.18 -0.11 -0.24 0.05 -0.04 -0.02 4 1 -0.02 -0.01 0.03 0.09 0.05 -0.15 -0.13 0.24 0.18 5 6 -0.01 -0.03 0.00 -0.03 0.23 0.08 0.21 0.00 -0.14 6 6 0.07 -0.01 -0.09 -0.06 -0.07 0.00 0.00 -0.05 0.06 7 1 0.06 -0.03 -0.02 0.24 -0.10 -0.22 -0.20 0.08 -0.16 8 1 0.29 -0.17 -0.16 0.08 0.12 0.13 -0.44 0.22 0.17 9 6 -0.15 0.17 0.04 0.06 0.10 -0.04 0.02 0.05 -0.12 10 1 -0.20 0.48 0.21 0.14 0.24 0.05 -0.11 0.11 -0.11 11 6 0.09 -0.11 0.05 -0.04 -0.05 0.06 -0.01 -0.03 0.07 12 1 -0.25 -0.31 -0.10 0.05 -0.32 -0.09 -0.01 -0.26 -0.07 13 1 -0.02 0.27 0.06 0.07 -0.04 -0.12 0.08 0.07 -0.11 14 1 -0.17 -0.33 -0.19 0.00 0.19 -0.05 -0.04 0.14 -0.11 15 6 0.00 0.02 0.01 0.02 -0.10 -0.04 -0.08 0.01 0.05 16 1 0.01 0.02 -0.06 -0.13 -0.03 0.31 0.16 -0.13 0.08 17 1 -0.02 -0.05 0.05 0.06 0.22 -0.28 0.12 -0.11 0.28 18 1 0.01 -0.03 -0.03 -0.01 0.19 0.20 0.04 0.02 -0.23 19 8 0.00 0.01 0.00 -0.01 -0.04 -0.02 -0.01 0.01 0.03 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 21 1 0.00 0.01 -0.01 0.01 -0.05 0.08 -0.01 -0.01 -0.04 22 8 0.05 0.01 0.02 0.00 0.00 -0.01 0.02 0.02 0.03 23 8 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 -0.02 -0.03 0.00 34 35 36 A A A Frequencies -- 1278.0670 1282.4152 1315.0032 Red. masses -- 5.8974 3.0800 1.6529 Frc consts -- 5.6757 2.9844 1.6841 IR Inten -- 19.5635 14.6157 12.6195 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.02 0.03 0.28 -0.02 -0.06 0.10 -0.12 -0.11 2 6 0.07 0.00 0.05 -0.06 0.00 -0.07 0.00 0.04 -0.05 3 1 -0.17 0.10 -0.08 0.19 -0.10 0.09 0.05 -0.01 0.16 4 1 0.15 -0.13 -0.19 -0.14 0.10 0.18 -0.07 -0.15 0.11 5 6 -0.20 -0.02 -0.15 0.18 0.03 0.21 0.00 -0.12 0.16 6 6 0.06 0.00 0.06 -0.06 0.00 -0.06 -0.02 0.04 -0.03 7 1 0.26 -0.05 -0.01 -0.41 0.09 0.04 0.42 -0.13 0.00 8 1 -0.30 0.09 0.08 0.23 -0.08 -0.08 -0.56 0.13 -0.04 9 6 0.07 -0.04 -0.04 -0.03 -0.03 0.07 0.04 -0.02 -0.06 10 1 0.03 0.08 0.02 0.22 -0.22 0.00 -0.01 0.38 0.16 11 6 -0.06 0.01 0.01 0.01 0.01 -0.06 -0.02 -0.01 0.05 12 1 0.11 -0.06 -0.02 -0.01 0.17 0.04 0.05 -0.12 -0.01 13 1 0.05 -0.15 -0.10 -0.08 -0.06 0.10 0.07 0.04 -0.11 14 1 0.01 0.13 0.02 0.05 -0.09 0.09 -0.02 0.15 -0.06 15 6 0.08 0.01 0.04 -0.07 -0.01 -0.05 0.00 0.03 -0.02 16 1 -0.12 0.12 -0.06 0.09 -0.11 0.05 0.01 0.04 -0.18 17 1 -0.20 -0.11 -0.05 0.21 0.15 -0.01 -0.03 0.07 -0.09 18 1 -0.06 -0.21 0.26 0.05 0.24 -0.22 0.05 0.03 -0.15 19 8 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.00 0.00 -0.03 20 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 21 1 -0.01 0.09 -0.10 0.01 -0.11 0.13 0.01 -0.04 0.06 22 8 0.10 0.35 0.00 0.05 0.16 -0.02 0.00 0.00 0.00 23 8 -0.10 -0.33 0.00 -0.04 -0.15 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2723 1381.8872 1397.0923 Red. masses -- 1.2428 1.3524 1.1321 Frc consts -- 1.3232 1.5215 1.3019 IR Inten -- 7.9633 7.4317 64.9299 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.04 0.03 0.00 -0.01 -0.01 0.05 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 3 1 -0.05 0.02 0.04 0.04 -0.01 0.03 0.01 -0.01 0.00 4 1 -0.02 0.01 0.04 -0.02 -0.06 0.01 0.00 0.02 -0.02 5 6 0.04 -0.04 -0.05 0.03 -0.04 0.00 0.02 0.01 0.02 6 6 -0.08 0.02 0.04 -0.07 -0.01 0.00 -0.02 0.01 -0.01 7 1 0.39 -0.12 -0.06 0.52 -0.18 -0.09 0.03 -0.02 0.03 8 1 0.22 -0.07 0.02 0.02 0.03 0.03 0.07 -0.01 0.00 9 6 -0.05 -0.02 0.00 0.03 0.13 0.05 0.01 -0.01 0.00 10 1 0.82 0.06 0.16 -0.23 -0.49 -0.35 -0.06 0.04 0.02 11 6 0.01 0.00 0.01 0.00 0.04 -0.03 0.00 0.00 0.00 12 1 -0.05 -0.04 -0.01 0.02 -0.14 -0.12 0.04 0.01 0.01 13 1 0.00 0.02 0.02 0.03 -0.30 0.02 0.00 0.03 -0.02 14 1 -0.01 0.02 -0.04 -0.08 -0.29 0.05 0.01 0.01 0.02 15 6 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.02 16 1 0.08 -0.05 0.03 0.05 -0.02 0.01 -0.04 0.02 -0.11 17 1 0.05 -0.06 0.11 -0.01 -0.01 0.01 0.01 0.08 -0.06 18 1 -0.05 -0.04 0.06 0.00 -0.05 -0.05 0.05 0.09 -0.08 19 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 -0.02 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.02 21 1 0.00 0.03 -0.05 0.00 0.01 -0.01 -0.04 0.58 -0.77 22 8 -0.01 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.00 23 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1408.7355 1414.3982 1427.8968 Red. masses -- 1.3037 1.4458 1.2703 Frc consts -- 1.5244 1.7041 1.5260 IR Inten -- 14.5800 15.9379 7.8859 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.36 -0.12 0.11 -0.11 -0.02 0.16 -0.21 -0.08 2 6 -0.07 0.06 0.08 -0.04 0.03 0.04 -0.04 0.04 0.03 3 1 0.37 -0.06 -0.32 0.14 -0.02 -0.11 0.29 -0.06 -0.13 4 1 0.10 -0.25 -0.36 0.04 -0.07 -0.16 0.04 -0.22 -0.18 5 6 0.01 -0.01 -0.05 0.05 -0.02 -0.04 0.00 0.00 0.04 6 6 0.02 -0.01 0.02 -0.12 0.06 -0.01 0.05 -0.01 -0.01 7 1 -0.03 0.03 -0.05 0.20 -0.08 0.12 -0.14 0.04 0.04 8 1 -0.05 -0.01 0.01 0.52 -0.13 -0.04 -0.20 0.10 0.03 9 6 -0.02 0.01 0.00 0.07 -0.07 -0.02 -0.02 0.00 0.00 10 1 0.17 -0.06 -0.01 -0.49 0.30 0.12 0.10 -0.02 0.00 11 6 0.01 0.00 0.00 -0.03 -0.02 0.01 0.01 0.03 0.01 12 1 -0.02 0.00 0.00 0.14 0.06 0.07 -0.08 -0.08 -0.07 13 1 -0.01 0.00 0.02 0.01 0.14 -0.09 0.04 -0.15 0.02 14 1 0.00 -0.01 -0.01 0.06 0.13 0.05 -0.08 -0.10 -0.06 15 6 -0.01 -0.03 0.08 -0.01 0.03 -0.02 0.01 0.05 -0.10 16 1 -0.01 0.01 -0.34 0.12 -0.07 0.16 0.05 -0.02 0.46 17 1 0.00 0.25 -0.17 0.02 -0.09 0.11 -0.01 -0.34 0.24 18 1 0.12 0.10 -0.21 -0.06 -0.14 0.03 -0.17 -0.18 0.29 19 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 21 1 0.00 -0.06 0.08 0.00 -0.06 0.08 0.00 0.12 -0.15 22 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1429.0481 1480.0369 1488.7543 Red. masses -- 1.3879 1.0694 1.0631 Frc consts -- 1.6700 1.3802 1.3882 IR Inten -- 14.4797 0.7710 1.9666 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.04 -0.02 -0.08 -0.17 -0.07 0.01 -0.17 -0.07 2 6 -0.01 0.01 0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 3 1 0.07 -0.02 -0.01 -0.15 0.07 -0.21 -0.18 0.08 -0.21 4 1 0.00 -0.08 -0.01 -0.01 0.16 0.08 0.02 0.21 0.01 5 6 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.03 6 6 0.01 -0.03 -0.01 0.00 -0.02 -0.06 0.02 0.01 0.03 7 1 0.14 -0.07 0.00 -0.01 -0.16 0.46 -0.02 0.11 -0.30 8 1 -0.14 0.11 0.07 0.09 0.42 0.25 -0.14 -0.25 -0.16 9 6 -0.02 0.09 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.05 -0.24 -0.17 0.02 -0.01 0.00 0.00 0.02 0.01 11 6 -0.01 -0.14 -0.04 0.01 0.00 0.01 -0.02 0.01 -0.01 12 1 0.08 0.38 0.26 -0.15 0.09 0.04 0.21 -0.15 -0.08 13 1 -0.20 0.53 0.02 0.08 -0.12 -0.05 -0.07 0.12 0.04 14 1 0.29 0.38 0.08 -0.10 0.05 -0.20 0.09 -0.13 0.25 15 6 0.00 0.02 -0.02 -0.02 0.01 0.01 -0.03 0.02 -0.01 16 1 0.04 -0.02 0.10 0.30 -0.17 -0.07 0.40 -0.23 -0.04 17 1 -0.01 -0.07 0.04 0.08 0.21 -0.10 0.17 0.23 -0.06 18 1 -0.05 -0.09 0.06 -0.07 -0.24 0.01 -0.14 -0.31 0.11 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 1 0.00 0.03 -0.03 0.00 0.01 0.00 0.00 0.03 -0.03 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1493.9150 1498.0747 1504.3884 Red. masses -- 1.0446 1.0502 1.0561 Frc consts -- 1.3736 1.3886 1.4083 IR Inten -- 9.0543 3.5339 1.1207 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 -0.01 0.45 -0.04 0.02 0.20 0.40 0.18 2 6 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.02 -0.01 -0.03 3 1 -0.02 0.01 -0.02 -0.34 0.10 -0.04 0.19 -0.14 0.47 4 1 0.00 0.03 0.00 0.14 0.47 -0.32 0.05 -0.23 -0.20 5 6 0.00 -0.01 0.00 0.01 -0.02 0.02 -0.03 0.02 -0.01 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 7 1 0.02 -0.05 0.13 0.04 -0.01 -0.03 -0.04 0.02 -0.01 8 1 0.02 0.12 0.07 -0.04 -0.01 -0.01 0.01 -0.01 0.00 9 6 0.02 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.03 0.08 0.01 0.06 -0.03 -0.01 0.02 0.01 0.01 11 6 0.02 0.01 -0.03 0.00 -0.01 0.00 0.01 0.00 0.00 12 1 -0.31 -0.31 -0.23 -0.01 0.05 0.03 -0.08 0.02 0.00 13 1 -0.36 -0.06 0.57 0.03 -0.01 -0.05 0.00 -0.05 0.02 14 1 0.31 0.20 0.32 -0.03 0.01 -0.06 -0.01 0.04 -0.05 15 6 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.02 0.02 16 1 -0.04 0.02 0.03 -0.12 0.07 0.20 0.30 -0.17 0.04 17 1 -0.09 -0.03 -0.03 -0.35 -0.14 -0.11 -0.11 0.18 -0.20 18 1 0.03 -0.01 -0.07 0.08 -0.10 -0.26 -0.04 -0.38 -0.12 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 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1507.2073 1525.9007 3054.4658 Red. masses -- 1.0651 1.0583 1.0357 Frc consts -- 1.4255 1.4518 5.6934 IR Inten -- 7.0653 11.3854 14.3560 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.06 0.02 0.38 0.15 0.09 0.01 0.23 -0.46 2 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.04 0.03 0.02 3 1 0.06 -0.03 0.06 -0.12 0.00 0.21 -0.19 -0.50 -0.05 4 1 -0.01 -0.06 0.00 0.12 0.15 -0.32 0.59 -0.02 0.25 5 6 0.00 0.00 -0.01 -0.03 -0.03 -0.01 0.00 0.00 0.00 6 6 0.01 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.06 -0.08 0.29 0.04 -0.05 0.13 0.02 0.06 0.02 8 1 0.05 0.26 0.16 -0.03 0.12 0.07 -0.01 -0.03 0.05 9 6 -0.04 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.12 0.02 0.02 -0.04 0.00 -0.02 0.00 0.00 0.00 11 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.55 -0.21 -0.08 0.04 -0.04 -0.02 0.00 0.00 0.00 13 1 0.01 0.27 -0.14 -0.02 0.03 0.02 0.00 0.00 0.00 14 1 0.06 -0.36 0.39 0.03 -0.02 0.06 0.00 0.00 0.00 15 6 0.01 0.00 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.01 16 1 -0.06 0.04 0.06 0.00 0.00 -0.26 0.05 0.09 0.01 17 1 -0.14 -0.05 -0.05 0.45 0.06 0.24 0.04 -0.05 -0.06 18 1 0.04 -0.02 -0.11 -0.09 0.27 0.38 -0.09 0.02 -0.03 19 8 0.00 0.00 0.00 0.01 0.01 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 1 0.00 -0.02 0.02 0.00 -0.02 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3061.6694 3065.4817 3070.6337 Red. masses -- 1.0362 1.0366 1.0591 Frc consts -- 5.7227 5.7395 5.8833 IR Inten -- 9.9767 14.1445 5.8983 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.04 0.08 0.00 0.00 0.00 0.00 -0.03 0.05 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.03 0.07 0.01 0.00 0.00 0.00 0.02 0.04 0.00 4 1 -0.09 0.00 -0.04 0.00 0.00 0.00 -0.09 0.00 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.06 7 1 -0.04 -0.11 -0.03 -0.01 -0.03 -0.01 0.22 0.63 0.17 8 1 0.01 0.07 -0.10 0.00 0.02 -0.03 -0.08 -0.38 0.57 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.01 -0.04 0.07 0.00 0.01 -0.01 0.01 0.04 -0.07 11 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 -0.06 -0.31 0.57 0.00 -0.02 0.03 13 1 -0.01 0.00 -0.01 -0.37 -0.07 -0.24 -0.02 0.00 -0.01 14 1 0.01 0.00 -0.01 0.49 -0.21 -0.31 0.02 -0.01 -0.01 15 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.30 0.49 0.05 -0.01 -0.01 0.00 0.05 0.08 0.01 17 1 0.25 -0.32 -0.36 -0.01 0.01 0.01 0.04 -0.06 -0.06 18 1 -0.52 0.11 -0.17 0.02 0.00 0.01 -0.08 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3094.5093 3121.6746 3132.4883 Red. masses -- 1.0861 1.1029 1.1025 Frc consts -- 6.1276 6.3323 6.3741 IR Inten -- 7.2665 8.8430 10.2094 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.03 0.07 -0.02 -0.12 0.22 2 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.04 -0.04 3 1 -0.01 -0.02 0.00 -0.05 -0.14 -0.02 0.20 0.58 0.06 4 1 -0.01 0.00 -0.01 -0.06 0.01 -0.03 0.64 -0.03 0.26 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 0.00 -0.02 -0.08 0.03 0.00 -0.01 0.00 7 1 0.08 0.22 0.06 0.20 0.59 0.18 0.03 0.09 0.03 8 1 0.01 0.06 -0.10 0.07 0.36 -0.58 0.01 0.03 -0.05 9 6 0.01 0.04 -0.07 0.00 -0.01 0.02 0.00 0.00 0.00 10 1 -0.11 -0.47 0.81 0.03 0.12 -0.20 0.00 0.00 -0.01 11 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.01 0.05 -0.10 -0.01 -0.04 0.08 0.00 0.00 0.01 13 1 -0.05 -0.01 -0.03 0.03 0.01 0.01 0.00 0.00 0.00 14 1 0.09 -0.04 -0.05 -0.07 0.03 0.04 -0.01 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 16 1 -0.04 -0.07 -0.01 0.00 -0.01 0.00 -0.08 -0.15 -0.01 17 1 0.02 -0.02 -0.03 0.00 0.01 0.01 0.01 0.00 -0.01 18 1 0.07 -0.01 0.03 -0.04 0.01 -0.02 -0.16 0.04 -0.05 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.6666 3142.1075 3143.2926 Red. masses -- 1.1025 1.1028 1.1027 Frc consts -- 6.4074 6.4150 6.4194 IR Inten -- 8.8983 20.3379 23.5950 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.32 0.69 -0.01 -0.10 0.22 0.00 0.05 -0.11 2 6 0.00 0.06 -0.06 -0.01 0.01 -0.02 -0.01 -0.02 0.01 3 1 -0.17 -0.46 -0.06 -0.02 -0.04 -0.01 0.07 0.20 0.02 4 1 0.18 0.01 0.07 0.15 0.00 0.06 0.07 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.02 -0.06 -0.02 0.00 -0.02 0.00 0.03 0.08 0.02 8 1 -0.01 -0.04 0.06 0.00 -0.01 0.02 0.01 0.05 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 0.07 -0.11 11 6 -0.01 0.00 0.02 0.02 0.00 -0.04 -0.03 0.00 0.05 12 1 0.01 0.09 -0.15 -0.02 -0.15 0.27 0.03 0.24 -0.41 13 1 -0.02 0.00 -0.01 0.04 0.01 0.01 -0.05 -0.01 -0.02 14 1 0.14 -0.06 -0.08 -0.24 0.11 0.15 0.37 -0.16 -0.23 15 6 0.01 -0.02 -0.01 -0.08 0.02 0.01 -0.05 -0.03 -0.02 16 1 0.05 0.08 0.01 0.09 0.18 0.02 0.26 0.44 0.04 17 1 -0.10 0.12 0.14 0.20 -0.28 -0.32 -0.06 0.06 0.07 18 1 -0.08 0.01 -0.03 0.62 -0.14 0.22 0.38 -0.09 0.13 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 1 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 8 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 -- 3144.4705 3162.6991 3836.9391 Red. masses -- 1.1022 1.1008 1.0685 Frc consts -- 6.4213 6.4872 9.2680 IR Inten -- 24.0263 3.8296 39.8021 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.08 0.14 0.00 -0.03 0.04 0.00 0.00 0.00 11 6 0.02 0.00 -0.04 -0.08 0.01 -0.04 0.00 0.00 0.00 12 1 -0.03 -0.18 0.31 -0.04 -0.12 0.22 0.00 0.00 0.00 13 1 0.03 0.01 0.01 0.73 0.16 0.48 0.00 0.00 0.00 14 1 -0.28 0.12 0.17 0.29 -0.13 -0.19 0.00 0.00 0.00 15 6 0.00 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.28 0.46 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.29 0.37 0.43 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.00 -0.02 0.00 0.00 0.00 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 -0.06 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 -0.04 -0.14 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 934.626532128.740322479.16315 X 0.99871 -0.04850 -0.01536 Y 0.04858 0.99881 0.00481 Z 0.01511 -0.00555 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09267 0.04069 0.03494 Rotational constants (GHZ): 1.93098 0.84780 0.72796 Zero-point vibrational energy 509177.7 (Joules/Mol) 121.69638 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.99 120.84 155.00 239.15 269.55 (Kelvin) 302.07 327.89 345.42 369.83 396.61 408.11 480.45 528.31 545.16 573.13 677.97 757.31 783.16 833.85 1143.32 1223.02 1249.71 1283.59 1343.73 1366.90 1410.05 1460.81 1480.25 1563.07 1575.11 1689.61 1746.70 1762.85 1838.85 1845.11 1891.99 1934.11 1988.22 2010.10 2026.85 2035.00 2054.42 2056.08 2129.44 2141.98 2149.41 2155.39 2164.48 2168.53 2195.43 4394.69 4405.05 4410.54 4417.95 4452.30 4491.39 4506.95 4518.71 4520.79 4522.49 4524.19 4550.41 5520.49 Zero-point correction= 0.193936 (Hartree/Particle) Thermal correction to Energy= 0.206121 Thermal correction to Enthalpy= 0.207065 Thermal correction to Gibbs Free Energy= 0.155391 Sum of electronic and zero-point Energies= -536.992094 Sum of electronic and thermal Energies= -536.979909 Sum of electronic and thermal Enthalpies= -536.978965 Sum of electronic and thermal Free Energies= -537.030639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.343 44.229 108.757 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.979 Vibrational 127.565 38.268 36.492 Vibration 1 0.594 1.983 5.704 Vibration 2 0.601 1.960 3.795 Vibration 3 0.606 1.943 3.309 Vibration 4 0.624 1.884 2.478 Vibration 5 0.632 1.857 2.254 Vibration 6 0.642 1.826 2.044 Vibration 7 0.651 1.798 1.895 Vibration 8 0.657 1.779 1.802 Vibration 9 0.667 1.751 1.682 Vibration 10 0.677 1.718 1.560 Vibration 11 0.682 1.704 1.512 Vibration 12 0.715 1.608 1.241 Vibration 13 0.740 1.540 1.091 Vibration 14 0.749 1.515 1.044 Vibration 15 0.765 1.474 0.969 Vibration 16 0.828 1.314 0.734 Vibration 17 0.881 1.192 0.595 Vibration 18 0.899 1.152 0.556 Vibration 19 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.335106D-71 -71.474818 -164.576850 Total V=0 0.535975D+18 17.729145 40.822865 Vib (Bot) 0.294566D-85 -85.530817 -196.941985 Vib (Bot) 1 0.647695D+01 0.811371 1.868250 Vib (Bot) 2 0.245055D+01 0.389263 0.896311 Vib (Bot) 3 0.190200D+01 0.279210 0.642905 Vib (Bot) 4 0.121390D+01 0.084181 0.193834 Vib (Bot) 5 0.106933D+01 0.029113 0.067035 Vib (Bot) 6 0.946044D+00 -0.024089 -0.055466 Vib (Bot) 7 0.865047D+00 -0.062960 -0.144971 Vib (Bot) 8 0.816716D+00 -0.087929 -0.202464 Vib (Bot) 9 0.756725D+00 -0.121062 -0.278756 Vib (Bot) 10 0.699062D+00 -0.155484 -0.358016 Vib (Bot) 11 0.676508D+00 -0.169727 -0.390810 Vib (Bot) 12 0.558181D+00 -0.253225 -0.583072 Vib (Bot) 13 0.496754D+00 -0.303859 -0.699661 Vib (Bot) 14 0.477539D+00 -0.320991 -0.739109 Vib (Bot) 15 0.447987D+00 -0.348734 -0.802990 Vib (Bot) 16 0.357589D+00 -0.446616 -1.028372 Vib (Bot) 17 0.304870D+00 -0.515886 -1.187870 Vib (Bot) 18 0.289875D+00 -0.537789 -1.238306 Vib (Bot) 19 0.263045D+00 -0.579970 -1.335431 Vib (V=0) 0.471135D+04 3.673145 8.457729 Vib (V=0) 1 0.699622D+01 0.844864 1.945371 Vib (V=0) 2 0.300103D+01 0.477271 1.098957 Vib (V=0) 3 0.246662D+01 0.392102 0.902849 Vib (V=0) 4 0.181284D+01 0.258359 0.594893 Vib (V=0) 5 0.168045D+01 0.225427 0.519064 Vib (V=0) 6 0.157005D+01 0.195913 0.451105 Vib (V=0) 7 0.149915D+01 0.175846 0.404900 Vib (V=0) 8 0.145761D+01 0.163643 0.376801 Vib (V=0) 9 0.140699D+01 0.148291 0.341453 Vib (V=0) 10 0.135947D+01 0.133369 0.307094 Vib (V=0) 11 0.134123D+01 0.127502 0.293585 Vib (V=0) 12 0.124938D+01 0.096694 0.222645 Vib (V=0) 13 0.120482D+01 0.080920 0.186326 Vib (V=0) 14 0.119141D+01 0.076060 0.175135 Vib (V=0) 15 0.117134D+01 0.068682 0.158145 Vib (V=0) 16 0.111471D+01 0.047162 0.108595 Vib (V=0) 17 0.108562D+01 0.035676 0.082147 Vib (V=0) 18 0.107795D+01 0.032599 0.075062 Vib (V=0) 19 0.106497D+01 0.027338 0.062948 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.795022D+06 5.900379 13.586126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003968 0.000003620 -0.000008524 2 6 -0.000007393 -0.000013761 0.000013047 3 1 -0.000003367 -0.000006655 -0.000005795 4 1 0.000008078 -0.000003124 0.000003805 5 6 0.000004162 0.000022945 -0.000004374 6 6 0.000014430 -0.000008412 0.000008319 7 1 -0.000005092 -0.000009899 -0.000003500 8 1 -0.000002482 0.000009459 -0.000011248 9 6 0.000027335 0.000016881 0.000007033 10 1 0.000001932 -0.000003868 0.000017087 11 6 0.000001146 -0.000007726 -0.000015122 12 1 -0.000000367 0.000006451 -0.000005830 13 1 0.000007586 -0.000000066 0.000010559 14 1 -0.000007324 0.000005574 0.000005211 15 6 -0.000009961 0.000002351 -0.000003945 16 1 -0.000005724 -0.000008022 -0.000001836 17 1 -0.000004762 0.000004002 0.000004510 18 1 0.000009979 0.000000686 0.000003904 19 8 0.000004610 -0.000001432 -0.000006820 20 8 -0.000036236 0.000003015 0.000007267 21 1 0.000032874 -0.000000448 -0.000004668 22 8 -0.000022770 -0.000037716 -0.000004917 23 8 -0.000002687 0.000026147 -0.000004163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037716 RMS 0.000011807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032719 RMS 0.000007366 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00143 0.00209 0.00216 0.00323 0.00471 Eigenvalues --- 0.00600 0.00817 0.01669 0.03419 0.03830 Eigenvalues --- 0.03908 0.04308 0.04370 0.04442 0.04522 Eigenvalues --- 0.04554 0.04585 0.04678 0.05407 0.06905 Eigenvalues --- 0.06932 0.07377 0.07766 0.11170 0.12172 Eigenvalues --- 0.12546 0.12595 0.13085 0.13483 0.14024 Eigenvalues --- 0.14333 0.14942 0.15158 0.18008 0.18210 Eigenvalues --- 0.18722 0.19120 0.19892 0.23090 0.24227 Eigenvalues --- 0.26426 0.28023 0.28910 0.30303 0.31111 Eigenvalues --- 0.33203 0.33725 0.34020 0.34177 0.34246 Eigenvalues --- 0.34303 0.34347 0.34435 0.34464 0.34644 Eigenvalues --- 0.34822 0.34896 0.34941 0.35351 0.37285 Eigenvalues --- 0.44675 0.52782 0.53937 Angle between quadratic step and forces= 77.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036191 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 0.00001 0.00000 0.00004 0.00004 2.05799 R2 2.05894 0.00001 0.00000 0.00002 0.00002 2.05896 R3 2.06062 0.00001 0.00000 0.00002 0.00002 2.06064 R4 2.88166 0.00000 0.00000 0.00001 0.00001 2.88168 R5 2.89772 -0.00001 0.00000 -0.00002 -0.00002 2.89771 R6 2.87939 0.00000 0.00000 0.00003 0.00003 2.87941 R7 2.72008 0.00000 0.00000 -0.00004 -0.00004 2.72005 R8 2.06168 0.00001 0.00000 0.00003 0.00003 2.06170 R9 2.06131 0.00001 0.00000 0.00004 0.00004 2.06135 R10 2.87423 0.00000 0.00000 0.00001 0.00001 2.87424 R11 2.05920 0.00002 0.00000 0.00004 0.00004 2.05924 R12 2.85440 0.00000 0.00000 -0.00001 -0.00001 2.85439 R13 2.77034 0.00003 0.00000 0.00013 0.00013 2.77047 R14 2.05902 0.00001 0.00000 0.00001 0.00001 2.05903 R15 2.05465 0.00001 0.00000 0.00004 0.00004 2.05469 R16 2.05774 0.00001 0.00000 0.00003 0.00003 2.05778 R17 2.05875 0.00001 0.00000 0.00003 0.00003 2.05878 R18 2.05766 0.00001 0.00000 0.00001 0.00001 2.05767 R19 2.05783 0.00001 0.00000 0.00003 0.00003 2.05786 R20 2.69056 0.00000 0.00000 0.00000 0.00000 2.69056 R21 1.81767 0.00003 0.00000 0.00006 0.00006 1.81773 R22 2.45429 -0.00002 0.00000 -0.00007 -0.00007 2.45422 A1 1.88564 0.00000 0.00000 -0.00005 -0.00005 1.88559 A2 1.90373 0.00000 0.00000 0.00001 0.00001 1.90374 A3 1.93970 -0.00001 0.00000 -0.00007 -0.00007 1.93962 A4 1.89020 0.00000 0.00000 0.00003 0.00003 1.89023 A5 1.92261 0.00000 0.00000 0.00004 0.00004 1.92265 A6 1.92091 0.00000 0.00000 0.00004 0.00004 1.92095 A7 1.90969 0.00000 0.00000 -0.00001 -0.00001 1.90968 A8 1.92978 0.00000 0.00000 -0.00003 -0.00003 1.92975 A9 1.92231 0.00000 0.00000 0.00006 0.00006 1.92237 A10 1.96769 -0.00001 0.00000 -0.00008 -0.00008 1.96761 A11 1.95008 0.00000 0.00000 0.00005 0.00005 1.95013 A12 1.78147 0.00000 0.00000 0.00002 0.00002 1.78149 A13 1.86986 0.00000 0.00000 0.00000 0.00000 1.86986 A14 1.89695 0.00001 0.00000 0.00008 0.00008 1.89703 A15 2.04008 -0.00002 0.00000 -0.00006 -0.00006 2.04002 A16 1.87494 0.00000 0.00000 0.00001 0.00001 1.87495 A17 1.87278 0.00000 0.00000 0.00000 0.00000 1.87278 A18 1.90266 0.00000 0.00000 -0.00002 -0.00002 1.90263 A19 1.93822 0.00000 0.00000 0.00004 0.00004 1.93826 A20 2.01815 0.00000 0.00000 0.00002 0.00002 2.01817 A21 1.88074 0.00000 0.00000 0.00001 0.00001 1.88075 A22 1.94295 0.00000 0.00000 -0.00004 -0.00004 1.94291 A23 1.83175 0.00000 0.00000 -0.00001 -0.00001 1.83174 A24 1.83833 0.00000 0.00000 -0.00002 -0.00002 1.83831 A25 1.93055 0.00000 0.00000 0.00007 0.00007 1.93062 A26 1.91163 0.00000 0.00000 -0.00004 -0.00004 1.91159 A27 1.92880 0.00000 0.00000 -0.00002 -0.00002 1.92878 A28 1.88185 0.00000 0.00000 0.00005 0.00005 1.88190 A29 1.90380 0.00000 0.00000 -0.00001 -0.00001 1.90379 A30 1.90647 0.00000 0.00000 -0.00006 -0.00006 1.90641 A31 1.91535 0.00000 0.00000 -0.00003 -0.00003 1.91532 A32 1.94173 0.00000 0.00000 0.00004 0.00004 1.94177 A33 1.92621 0.00000 0.00000 -0.00002 -0.00002 1.92619 A34 1.89533 0.00000 0.00000 0.00001 0.00001 1.89534 A35 1.89730 0.00000 0.00000 0.00002 0.00002 1.89732 A36 1.88697 0.00000 0.00000 -0.00001 -0.00001 1.88695 A37 1.91936 0.00001 0.00000 0.00002 0.00002 1.91938 A38 1.77153 0.00000 0.00000 -0.00002 -0.00002 1.77151 A39 1.95921 0.00003 0.00000 0.00009 0.00009 1.95930 D1 0.93591 0.00000 0.00000 0.00049 0.00049 0.93641 D2 3.11326 0.00000 0.00000 0.00036 0.00036 3.11362 D3 -1.21417 0.00000 0.00000 0.00040 0.00040 -1.21377 D4 -1.15338 0.00001 0.00000 0.00057 0.00057 -1.15281 D5 1.02397 0.00000 0.00000 0.00044 0.00044 1.02441 D6 2.97972 0.00000 0.00000 0.00048 0.00048 2.98020 D7 3.04677 0.00000 0.00000 0.00049 0.00049 3.04725 D8 -1.05907 0.00000 0.00000 0.00035 0.00035 -1.05871 D9 0.89669 0.00000 0.00000 0.00039 0.00039 0.89708 D10 0.93477 0.00000 0.00000 0.00011 0.00011 0.93488 D11 -1.08618 -0.00001 0.00000 0.00006 0.00006 -1.08613 D12 3.03528 0.00000 0.00000 0.00007 0.00007 3.03535 D13 -1.22036 0.00000 0.00000 0.00022 0.00022 -1.22015 D14 3.04187 0.00000 0.00000 0.00016 0.00016 3.04203 D15 0.88014 0.00000 0.00000 0.00018 0.00018 0.88032 D16 3.06832 0.00000 0.00000 0.00021 0.00021 3.06852 D17 1.04736 0.00000 0.00000 0.00015 0.00015 1.04751 D18 -1.11436 0.00000 0.00000 0.00017 0.00017 -1.11420 D19 -1.22985 0.00000 0.00000 0.00039 0.00039 -1.22946 D20 2.95537 0.00000 0.00000 0.00037 0.00037 2.95575 D21 0.86071 0.00000 0.00000 0.00038 0.00038 0.86109 D22 0.91409 0.00000 0.00000 0.00029 0.00029 0.91438 D23 -1.18387 0.00000 0.00000 0.00028 0.00028 -1.18359 D24 3.00466 0.00000 0.00000 0.00028 0.00028 3.00494 D25 3.00868 0.00000 0.00000 0.00032 0.00032 3.00900 D26 0.91072 0.00000 0.00000 0.00031 0.00031 0.91103 D27 -1.18394 0.00000 0.00000 0.00032 0.00032 -1.18362 D28 1.09807 0.00001 0.00000 0.00035 0.00035 1.09842 D29 -1.02822 0.00000 0.00000 0.00029 0.00029 -1.02793 D30 -3.13510 0.00001 0.00000 0.00035 0.00035 -3.13475 D31 -0.95893 0.00000 0.00000 0.00033 0.00033 -0.95859 D32 1.27658 0.00000 0.00000 0.00034 0.00034 1.27691 D33 -2.95609 0.00000 0.00000 0.00033 0.00033 -2.95576 D34 1.14003 0.00000 0.00000 0.00030 0.00030 1.14033 D35 -2.90765 0.00000 0.00000 0.00030 0.00030 -2.90735 D36 -0.85713 0.00000 0.00000 0.00029 0.00029 -0.85684 D37 -3.11774 0.00000 0.00000 0.00030 0.00030 -3.11744 D38 -0.88224 0.00000 0.00000 0.00030 0.00030 -0.88194 D39 1.16829 0.00000 0.00000 0.00029 0.00029 1.16858 D40 0.94031 0.00000 0.00000 -0.00037 -0.00037 0.93994 D41 -1.13153 0.00000 0.00000 -0.00045 -0.00045 -1.13199 D42 3.05048 0.00000 0.00000 -0.00035 -0.00035 3.05013 D43 -3.10971 0.00000 0.00000 -0.00033 -0.00033 -3.11005 D44 1.10163 0.00000 0.00000 -0.00042 -0.00042 1.10121 D45 -0.99955 0.00000 0.00000 -0.00031 -0.00031 -0.99985 D46 -1.13374 0.00000 0.00000 -0.00038 -0.00038 -1.13412 D47 3.07760 0.00000 0.00000 -0.00046 -0.00046 3.07714 D48 0.97642 0.00000 0.00000 -0.00035 -0.00035 0.97607 D49 1.24113 0.00000 0.00000 -0.00023 -0.00023 1.24090 D50 -0.82569 0.00000 0.00000 -0.00027 -0.00027 -0.82596 D51 -2.87837 0.00000 0.00000 -0.00022 -0.00022 -2.87858 D52 -1.87586 0.00000 0.00000 -0.00042 -0.00042 -1.87628 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001062 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-2.102488D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5249 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5334 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5237 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4394 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0908 -DE/DX = 0.0 ! ! R10 R(6,9) 1.521 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5105 -DE/DX = 0.0 ! ! R13 R(9,22) 1.466 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0896 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0873 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0889 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.089 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4238 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9619 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2988 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.039 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0756 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1363 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3002 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1573 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0602 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4172 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.5682 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.1402 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.7401 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.7313 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.0706 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1349 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.6875 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.8877 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4262 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.3023 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0143 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.0521 -DE/DX = 0.0 ! ! A20 A(6,9,11) 115.6314 -DE/DX = 0.0 ! ! A21 A(6,9,22) 107.7582 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.3227 -DE/DX = 0.0 ! ! A23 A(10,9,22) 104.9518 -DE/DX = 0.0 ! ! A24 A(11,9,22) 105.3287 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.6122 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.5282 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5119 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.8218 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.0798 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.2326 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.7413 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.2532 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3637 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5946 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7074 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.1153 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.9714 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.5011 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.2546 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.6238 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.3768 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -69.5668 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.0838 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.6691 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 170.7255 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.567 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.6801 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 51.3763 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 53.5585 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -62.2338 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.9085 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -69.9215 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 174.2862 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.4285 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 175.8016 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 60.0093 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -63.8484 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -70.4655 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 169.3303 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 49.3153 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 52.3736 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -67.8305 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 172.1544 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 172.3846 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 52.1804 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -67.8346 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 62.9148 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -58.9128 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.6277 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -54.9425 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 73.1424 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -169.3712 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 65.3188 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -166.5963 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -49.11 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -178.6333 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -50.5485 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 66.9379 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 53.8759 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -64.8321 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 174.7796 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -178.1734 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 63.1186 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -57.2697 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -64.9587 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 176.3332 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 55.9449 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) 71.1114 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) -47.3086 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) -164.9183 -DE/DX = 0.0 ! ! 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I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 5 days 13 hours 45 minutes 40.1 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 06:40:28 2017.