Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496763/Gau-74473.inp" -scrdir="/scratch/9496763/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 74482. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r084-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M084 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.35293 -1.64504 -1.43975 6 2.55148 -1.36771 -0.39652 1 2.26903 -2.21993 0.23073 1 3.62637 -1.19594 -0.28414 6 1.76808 -0.10678 -0.00408 6 0.25629 -0.33816 -0.23537 1 -0.06566 -1.20622 0.35211 1 0.11692 -0.61492 -1.29137 6 -0.6378 0.86847 0.08262 1 -0.23276 1.7605 -0.40992 1 -0.64147 1.07788 1.15832 6 -2.07409 0.7023 -0.38287 1 -2.68097 1.59181 -0.19042 1 -2.15177 0.43048 -1.4403 6 2.08205 0.29177 1.44107 1 1.70915 -0.4623 2.14182 1 1.62721 1.25441 1.68864 1 3.16334 0.38905 1.57512 8 2.21727 1.00943 -0.80448 1 2.22262 0.74352 -1.7343 8 -2.67518 -0.39437 0.38373 8 -3.91597 -0.64039 -0.00246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(2,3) 1.0952 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5355 estimate D2E/DX2 ! ! R5 R(5,6) 1.5468 estimate D2E/DX2 ! ! R6 R(5,15) 1.5316 estimate D2E/DX2 ! ! R7 R(5,19) 1.4451 estimate D2E/DX2 ! ! R8 R(6,7) 1.0965 estimate D2E/DX2 ! ! R9 R(6,8) 1.1005 estimate D2E/DX2 ! ! R10 R(6,9) 1.5351 estimate D2E/DX2 ! ! R11 R(9,10) 1.0965 estimate D2E/DX2 ! ! R12 R(9,11) 1.0959 estimate D2E/DX2 ! ! R13 R(9,12) 1.519 estimate D2E/DX2 ! ! R14 R(12,13) 1.0939 estimate D2E/DX2 ! ! R15 R(12,14) 1.0946 estimate D2E/DX2 ! ! R16 R(12,21) 1.4669 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0931 estimate D2E/DX2 ! ! R19 R(15,18) 1.0939 estimate D2E/DX2 ! ! R20 R(19,20) 0.9671 estimate D2E/DX2 ! ! R21 R(21,22) 1.3226 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.5231 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3584 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9857 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4598 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1643 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.243 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.731 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.5025 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.5206 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3565 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.6657 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.9447 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.9824 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.7502 estimate D2E/DX2 ! ! A15 A(5,6,9) 114.8788 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.1308 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.8945 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8252 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.3449 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.8229 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.6571 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6601 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.495 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.5752 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4407 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.9753 estimate D2E/DX2 ! ! A27 A(9,12,21) 108.0054 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.4226 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.7777 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.8665 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7849 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.95 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9618 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6544 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.6321 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7724 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.7751 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.771 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.0794 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.481 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.3502 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.5449 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.8947 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 177.0255 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.1456 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.4148 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.716 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.8849 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.8617 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -178.3225 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -65.4716 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.7817 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 58.321 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 178.2265 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 63.4798 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -57.9809 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.2619 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 172.9635 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.8332 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.6618 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.1128 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.7569 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.766 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.9914 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.1389 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 49.3022 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -71.1671 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 167.9383 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 49.5881 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -67.7089 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 169.6968 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 172.8953 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 55.5983 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -66.9961 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -71.2852 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 171.4177 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 48.8234 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -177.1989 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -52.7359 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 65.2445 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -56.0496 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 68.4134 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -173.6063 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 58.9773 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -176.5597 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -58.5794 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -177.402 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 61.452 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -55.5704 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.352934 -1.645043 -1.439750 2 6 0 2.551482 -1.367708 -0.396518 3 1 0 2.269033 -2.219927 0.230729 4 1 0 3.626366 -1.195940 -0.284136 5 6 0 1.768075 -0.106780 -0.004078 6 6 0 0.256285 -0.338161 -0.235366 7 1 0 -0.065655 -1.206219 0.352108 8 1 0 0.116918 -0.614920 -1.291374 9 6 0 -0.637797 0.868472 0.082623 10 1 0 -0.232756 1.760497 -0.409920 11 1 0 -0.641465 1.077883 1.158323 12 6 0 -2.074091 0.702300 -0.382874 13 1 0 -2.680970 1.591806 -0.190419 14 1 0 -2.151771 0.430483 -1.440304 15 6 0 2.082052 0.291767 1.441070 16 1 0 1.709147 -0.462296 2.141816 17 1 0 1.627212 1.254409 1.688635 18 1 0 3.163335 0.389048 1.575115 19 8 0 2.217272 1.009429 -0.804478 20 1 0 2.222617 0.743518 -1.734299 21 8 0 -2.675178 -0.394372 0.383733 22 8 0 -3.915966 -0.640387 -0.002462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097574 0.000000 3 H 1.768624 1.095214 0.000000 4 H 1.777292 1.094308 1.776510 0.000000 5 C 2.183911 1.535472 2.184373 2.172084 0.000000 6 C 2.748530 2.520688 2.794538 3.477874 1.546784 7 H 3.041857 2.726889 2.548157 3.746456 2.167533 8 H 2.466361 2.700844 3.086170 3.697072 2.154450 9 C 4.192833 3.924484 4.243796 4.751778 2.597471 10 H 4.398187 4.187819 4.744803 4.863041 2.766723 11 H 4.809442 4.312001 4.495217 5.046319 2.925831 12 C 5.121089 5.067647 5.270545 6.009016 3.944659 13 H 6.113772 6.014961 6.261725 6.896579 4.765912 14 H 4.959856 5.142331 5.418536 6.113006 4.209108 15 C 3.481915 2.520109 2.794368 2.752183 1.531625 16 H 3.826352 2.823551 2.656124 3.177925 2.175942 17 H 4.326695 3.475289 3.822098 3.727285 2.176684 18 H 3.726082 2.710700 3.068208 2.486644 2.164820 19 O 2.732800 2.434935 3.391618 2.668324 1.445109 20 H 2.410180 2.520929 3.556051 2.799104 1.980727 21 O 5.492830 5.373467 5.272692 6.387333 4.469408 22 O 6.509550 6.520135 6.387765 7.568008 5.709033 6 7 8 9 10 6 C 0.000000 7 H 1.096492 0.000000 8 H 1.100532 1.756132 0.000000 9 C 1.535077 2.168942 2.158220 0.000000 10 H 2.161943 3.067574 2.557702 1.096524 0.000000 11 H 2.180253 2.489711 3.072742 1.095900 1.758520 12 C 2.556359 2.866437 2.713109 1.518961 2.123918 13 H 3.514863 3.868223 3.729600 2.184564 2.463816 14 H 2.800254 3.200533 2.502398 2.191634 2.552106 15 C 2.557474 2.835921 3.485697 3.094438 3.307819 16 H 2.788765 2.628003 3.787516 3.394019 3.901686 17 H 2.849123 3.272124 3.828294 2.803299 2.849480 18 H 3.501088 3.803551 4.301787 4.111689 4.165894 19 O 2.446499 3.385047 2.699456 2.993031 2.592762 20 H 2.698757 3.659338 2.544701 3.390986 2.969357 21 O 2.996651 2.733076 3.263499 2.415857 3.352428 22 O 4.189661 3.907785 4.233922 3.609749 4.415462 11 12 13 14 15 11 H 0.000000 12 C 2.137468 0.000000 13 H 2.498560 1.093875 0.000000 14 H 3.074575 1.094567 1.786319 0.000000 15 C 2.848766 4.557284 5.199830 5.123165 0.000000 16 H 2.977379 4.695022 5.378827 5.341847 1.094858 17 H 2.336512 4.277338 4.712230 4.974920 1.093091 18 H 3.889050 5.600221 6.222511 6.111041 1.093894 19 O 3.468379 4.322947 4.970815 4.452863 2.361315 20 H 4.084364 4.504414 5.210405 4.395417 3.210421 21 O 2.627454 1.466861 2.067507 2.069167 4.921380 22 O 3.875852 2.310849 2.557974 2.515261 6.239304 16 17 18 19 20 16 H 0.000000 17 H 1.777403 0.000000 18 H 1.777807 1.766751 0.000000 19 O 3.332389 2.573674 2.634838 0.000000 20 H 4.091687 3.511694 3.458731 0.967111 0.000000 21 O 4.724169 4.788717 6.010106 5.226717 5.456120 22 O 6.022586 6.097285 7.325639 6.401697 6.526611 21 22 21 O 0.000000 22 O 1.322583 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.352934 1.645043 -1.439750 2 6 0 -2.551482 1.367708 -0.396518 3 1 0 -2.269033 2.219927 0.230729 4 1 0 -3.626366 1.195940 -0.284136 5 6 0 -1.768075 0.106780 -0.004078 6 6 0 -0.256285 0.338161 -0.235366 7 1 0 0.065655 1.206219 0.352108 8 1 0 -0.116918 0.614920 -1.291374 9 6 0 0.637797 -0.868472 0.082623 10 1 0 0.232756 -1.760497 -0.409920 11 1 0 0.641465 -1.077883 1.158323 12 6 0 2.074091 -0.702300 -0.382874 13 1 0 2.680970 -1.591806 -0.190419 14 1 0 2.151771 -0.430483 -1.440304 15 6 0 -2.082052 -0.291767 1.441070 16 1 0 -1.709147 0.462296 2.141816 17 1 0 -1.627212 -1.254409 1.688635 18 1 0 -3.163335 -0.389048 1.575115 19 8 0 -2.217272 -1.009429 -0.804478 20 1 0 -2.222617 -0.743518 -1.734299 21 8 0 2.675178 0.394372 0.383733 22 8 0 3.915966 0.640387 -0.002462 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4120167 0.6460039 0.6273138 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 478.2078141342 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 478.1935730596 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044812112 A.U. after 19 cycles NFock= 19 Conv=0.30D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37149 -19.32315 -19.25704 -10.35686 -10.35420 Alpha occ. eigenvalues -- -10.30129 -10.29483 -10.28516 -10.27930 -1.29109 Alpha occ. eigenvalues -- -1.12761 -0.98789 -0.90895 -0.86196 -0.79803 Alpha occ. eigenvalues -- -0.78560 -0.71095 -0.67030 -0.61637 -0.61308 Alpha occ. eigenvalues -- -0.57946 -0.57384 -0.55562 -0.54327 -0.52789 Alpha occ. eigenvalues -- -0.50487 -0.49274 -0.47454 -0.46380 -0.46178 Alpha occ. eigenvalues -- -0.45161 -0.43188 -0.43010 -0.40754 -0.37013 Alpha occ. eigenvalues -- -0.36808 -0.36565 Alpha virt. eigenvalues -- 0.02562 0.03337 0.03525 0.04332 0.04963 Alpha virt. eigenvalues -- 0.05243 0.05516 0.05891 0.06630 0.07208 Alpha virt. eigenvalues -- 0.07726 0.08065 0.09162 0.10199 0.10604 Alpha virt. eigenvalues -- 0.10933 0.11128 0.11769 0.12089 0.12563 Alpha virt. eigenvalues -- 0.12803 0.13043 0.13484 0.13654 0.14004 Alpha virt. eigenvalues -- 0.14592 0.14919 0.15543 0.15951 0.16234 Alpha virt. eigenvalues -- 0.16913 0.17047 0.18189 0.18341 0.19234 Alpha virt. eigenvalues -- 0.19862 0.20164 0.20360 0.20711 0.21621 Alpha virt. eigenvalues -- 0.21829 0.22436 0.22752 0.23085 0.23247 Alpha virt. eigenvalues -- 0.24011 0.24140 0.24452 0.25244 0.25724 Alpha virt. eigenvalues -- 0.26033 0.26858 0.27201 0.28207 0.28643 Alpha virt. eigenvalues -- 0.29126 0.29568 0.29896 0.30501 0.30737 Alpha virt. eigenvalues -- 0.31155 0.31473 0.32086 0.32453 0.32939 Alpha virt. eigenvalues -- 0.33371 0.34018 0.34254 0.34797 0.35551 Alpha virt. eigenvalues -- 0.35650 0.36134 0.36660 0.36964 0.37379 Alpha virt. eigenvalues -- 0.37952 0.38309 0.39037 0.39120 0.39525 Alpha virt. eigenvalues -- 0.39896 0.40117 0.40645 0.41156 0.41599 Alpha virt. eigenvalues -- 0.41751 0.42310 0.42682 0.43007 0.43873 Alpha virt. eigenvalues -- 0.44508 0.44651 0.45136 0.45302 0.46086 Alpha virt. eigenvalues -- 0.46856 0.46994 0.47276 0.47909 0.48512 Alpha virt. eigenvalues -- 0.48847 0.49009 0.49954 0.50476 0.50529 Alpha virt. eigenvalues -- 0.51250 0.51801 0.52024 0.52741 0.53337 Alpha virt. eigenvalues -- 0.54200 0.54269 0.55121 0.55487 0.55978 Alpha virt. eigenvalues -- 0.56464 0.57062 0.57462 0.57700 0.58276 Alpha virt. eigenvalues -- 0.58800 0.59925 0.60275 0.60515 0.61090 Alpha virt. eigenvalues -- 0.61261 0.62127 0.62498 0.63179 0.63659 Alpha virt. eigenvalues -- 0.64588 0.65457 0.66581 0.66841 0.67849 Alpha virt. eigenvalues -- 0.68227 0.69171 0.69812 0.70443 0.70781 Alpha virt. eigenvalues -- 0.72689 0.73012 0.73615 0.74347 0.74853 Alpha virt. eigenvalues -- 0.74995 0.75913 0.76214 0.76682 0.77287 Alpha virt. eigenvalues -- 0.78083 0.78391 0.78858 0.80204 0.80319 Alpha virt. eigenvalues -- 0.80823 0.81502 0.82377 0.82811 0.83057 Alpha virt. eigenvalues -- 0.83644 0.84187 0.84872 0.85192 0.85764 Alpha virt. eigenvalues -- 0.86644 0.87139 0.87595 0.88497 0.89052 Alpha virt. eigenvalues -- 0.89194 0.89872 0.90381 0.90875 0.91177 Alpha virt. eigenvalues -- 0.91610 0.92600 0.92877 0.93995 0.94454 Alpha virt. eigenvalues -- 0.94966 0.95828 0.96775 0.97106 0.97541 Alpha virt. eigenvalues -- 0.97691 0.98014 0.98823 0.99252 0.99643 Alpha virt. eigenvalues -- 1.00913 1.01219 1.01472 1.02545 1.02879 Alpha virt. eigenvalues -- 1.03804 1.05016 1.05893 1.06201 1.06449 Alpha virt. eigenvalues -- 1.07293 1.07875 1.08543 1.08702 1.09639 Alpha virt. eigenvalues -- 1.09810 1.11234 1.11431 1.11920 1.12150 Alpha virt. eigenvalues -- 1.12709 1.13329 1.14179 1.14517 1.15898 Alpha virt. eigenvalues -- 1.16482 1.17113 1.17923 1.18251 1.18920 Alpha virt. eigenvalues -- 1.19216 1.20208 1.20913 1.21600 1.22739 Alpha virt. eigenvalues -- 1.23093 1.24121 1.24472 1.26059 1.26298 Alpha virt. eigenvalues -- 1.26813 1.27972 1.28280 1.29079 1.30378 Alpha virt. eigenvalues -- 1.30884 1.31520 1.32442 1.32827 1.33457 Alpha virt. eigenvalues -- 1.35154 1.35587 1.36291 1.37531 1.38530 Alpha virt. eigenvalues -- 1.38740 1.39817 1.40118 1.40909 1.41700 Alpha virt. eigenvalues -- 1.42087 1.43126 1.43343 1.44142 1.44918 Alpha virt. eigenvalues -- 1.45651 1.46752 1.47479 1.47937 1.48592 Alpha virt. eigenvalues -- 1.50200 1.50851 1.51350 1.52246 1.52899 Alpha virt. eigenvalues -- 1.54074 1.54429 1.54849 1.55280 1.56238 Alpha virt. eigenvalues -- 1.56860 1.57418 1.58070 1.58719 1.59179 Alpha virt. eigenvalues -- 1.59478 1.59990 1.61224 1.61653 1.62682 Alpha virt. eigenvalues -- 1.63042 1.63424 1.64432 1.65063 1.65424 Alpha virt. eigenvalues -- 1.66003 1.66432 1.66639 1.66958 1.68079 Alpha virt. eigenvalues -- 1.68981 1.69417 1.70762 1.71207 1.72064 Alpha virt. eigenvalues -- 1.72685 1.73493 1.74144 1.75782 1.76015 Alpha virt. eigenvalues -- 1.76257 1.76538 1.77591 1.78260 1.79212 Alpha virt. eigenvalues -- 1.80101 1.80474 1.80749 1.82109 1.83269 Alpha virt. eigenvalues -- 1.83800 1.84042 1.85598 1.87021 1.87278 Alpha virt. eigenvalues -- 1.89150 1.89394 1.89594 1.90350 1.91348 Alpha virt. eigenvalues -- 1.92568 1.93703 1.94376 1.95079 1.96245 Alpha virt. eigenvalues -- 1.97239 1.98027 1.98161 1.99143 1.99909 Alpha virt. eigenvalues -- 2.00956 2.02003 2.02877 2.03395 2.04948 Alpha virt. eigenvalues -- 2.05610 2.06629 2.06702 2.07686 2.08293 Alpha virt. eigenvalues -- 2.09362 2.10258 2.11155 2.12769 2.13123 Alpha virt. eigenvalues -- 2.13776 2.14579 2.15179 2.16693 2.17151 Alpha virt. eigenvalues -- 2.17754 2.19360 2.19815 2.20456 2.21962 Alpha virt. eigenvalues -- 2.22539 2.23631 2.25058 2.25713 2.27444 Alpha virt. eigenvalues -- 2.28099 2.28789 2.30481 2.32042 2.33341 Alpha virt. eigenvalues -- 2.34224 2.35155 2.36384 2.36952 2.38094 Alpha virt. eigenvalues -- 2.38747 2.41299 2.41989 2.43021 2.44290 Alpha virt. eigenvalues -- 2.45916 2.46921 2.47306 2.49729 2.50538 Alpha virt. eigenvalues -- 2.53667 2.54209 2.55841 2.57758 2.59874 Alpha virt. eigenvalues -- 2.60816 2.61927 2.63648 2.66101 2.66803 Alpha virt. eigenvalues -- 2.68577 2.70435 2.72217 2.74066 2.75754 Alpha virt. eigenvalues -- 2.79395 2.80542 2.81649 2.82146 2.86254 Alpha virt. eigenvalues -- 2.87095 2.92021 2.92734 2.93956 2.96237 Alpha virt. eigenvalues -- 2.98253 2.99455 3.01703 3.04395 3.07590 Alpha virt. eigenvalues -- 3.08306 3.09259 3.11353 3.16551 3.18888 Alpha virt. eigenvalues -- 3.19789 3.21811 3.23332 3.25495 3.27744 Alpha virt. eigenvalues -- 3.29016 3.30837 3.32784 3.34014 3.34794 Alpha virt. eigenvalues -- 3.35876 3.35978 3.38360 3.39778 3.41242 Alpha virt. eigenvalues -- 3.42006 3.43699 3.45110 3.46465 3.47140 Alpha virt. eigenvalues -- 3.47631 3.49427 3.49925 3.50549 3.52345 Alpha virt. eigenvalues -- 3.53519 3.54555 3.55957 3.56774 3.57977 Alpha virt. eigenvalues -- 3.59096 3.59445 3.61629 3.61801 3.62582 Alpha virt. eigenvalues -- 3.64701 3.65282 3.65585 3.66842 3.67633 Alpha virt. eigenvalues -- 3.68755 3.70400 3.71348 3.71850 3.73429 Alpha virt. eigenvalues -- 3.73738 3.75253 3.75835 3.77948 3.78619 Alpha virt. eigenvalues -- 3.79055 3.80429 3.81524 3.82364 3.83602 Alpha virt. eigenvalues -- 3.84188 3.85186 3.86523 3.87537 3.90131 Alpha virt. eigenvalues -- 3.91202 3.91964 3.92863 3.93855 3.93896 Alpha virt. eigenvalues -- 3.95302 3.96271 3.98281 4.00446 4.01666 Alpha virt. eigenvalues -- 4.01923 4.02911 4.03582 4.04768 4.06676 Alpha virt. eigenvalues -- 4.07809 4.08319 4.09854 4.10791 4.12545 Alpha virt. eigenvalues -- 4.12727 4.13778 4.15010 4.15797 4.18785 Alpha virt. eigenvalues -- 4.20041 4.20304 4.22948 4.24209 4.25542 Alpha virt. eigenvalues -- 4.26716 4.26952 4.29393 4.30704 4.31673 Alpha virt. eigenvalues -- 4.33312 4.34580 4.36019 4.36481 4.38525 Alpha virt. eigenvalues -- 4.39046 4.40691 4.43226 4.44208 4.45043 Alpha virt. eigenvalues -- 4.47072 4.48354 4.50435 4.51586 4.51978 Alpha virt. eigenvalues -- 4.53118 4.54138 4.55703 4.57560 4.59078 Alpha virt. eigenvalues -- 4.60131 4.60405 4.61583 4.62043 4.63916 Alpha virt. eigenvalues -- 4.65390 4.66265 4.67447 4.67654 4.70724 Alpha virt. eigenvalues -- 4.72881 4.73744 4.74164 4.76985 4.78678 Alpha virt. eigenvalues -- 4.80404 4.83034 4.84392 4.85582 4.85956 Alpha virt. eigenvalues -- 4.87150 4.87994 4.88945 4.91016 4.91707 Alpha virt. eigenvalues -- 4.93385 4.96257 4.97467 4.99968 5.00637 Alpha virt. eigenvalues -- 5.03692 5.04480 5.05544 5.07029 5.08049 Alpha virt. eigenvalues -- 5.09980 5.10205 5.11499 5.12147 5.14225 Alpha virt. eigenvalues -- 5.15371 5.15924 5.18081 5.19499 5.21274 Alpha virt. eigenvalues -- 5.22095 5.24433 5.26130 5.28329 5.28435 Alpha virt. eigenvalues -- 5.30386 5.32353 5.33140 5.34168 5.36455 Alpha virt. eigenvalues -- 5.36788 5.37886 5.39939 5.40844 5.42492 Alpha virt. eigenvalues -- 5.43747 5.47444 5.47693 5.49780 5.52633 Alpha virt. eigenvalues -- 5.53670 5.58440 5.60087 5.61187 5.62172 Alpha virt. eigenvalues -- 5.64890 5.66637 5.67507 5.69445 5.75422 Alpha virt. eigenvalues -- 5.78230 5.82045 5.84025 5.86906 5.87248 Alpha virt. eigenvalues -- 5.88999 5.89803 5.93298 5.94837 5.95530 Alpha virt. eigenvalues -- 5.97521 5.99108 6.01361 6.03429 6.06464 Alpha virt. eigenvalues -- 6.11092 6.12616 6.16984 6.18409 6.19817 Alpha virt. eigenvalues -- 6.23572 6.33967 6.37945 6.40601 6.45438 Alpha virt. eigenvalues -- 6.47910 6.50040 6.57131 6.57456 6.59049 Alpha virt. eigenvalues -- 6.59699 6.62596 6.63568 6.64834 6.67095 Alpha virt. eigenvalues -- 6.69803 6.71713 6.72885 6.75259 6.77395 Alpha virt. eigenvalues -- 6.81589 6.84586 6.90939 6.94762 7.02441 Alpha virt. eigenvalues -- 7.03506 7.12187 7.13397 7.16260 7.20471 Alpha virt. eigenvalues -- 7.21498 7.25122 7.30838 7.37375 7.41257 Alpha virt. eigenvalues -- 7.52650 7.65851 7.73937 7.90446 7.93487 Alpha virt. eigenvalues -- 8.25506 8.29368 12.91953 14.29074 16.50833 Alpha virt. eigenvalues -- 17.15492 17.51070 17.57583 17.90591 18.24498 Alpha virt. eigenvalues -- 19.18159 Beta occ. eigenvalues -- -19.36277 -19.30617 -19.25704 -10.35686 -10.35456 Beta occ. eigenvalues -- -10.30131 -10.29483 -10.28516 -10.27930 -1.26251 Beta occ. eigenvalues -- -1.12761 -0.95995 -0.90468 -0.85410 -0.79803 Beta occ. eigenvalues -- -0.77989 -0.70801 -0.66989 -0.60052 -0.59746 Beta occ. eigenvalues -- -0.57029 -0.56003 -0.55372 -0.53732 -0.51783 Beta occ. eigenvalues -- -0.49628 -0.47646 -0.46762 -0.46158 -0.45888 Beta occ. eigenvalues -- -0.44400 -0.43137 -0.42398 -0.40673 -0.36642 Beta occ. eigenvalues -- -0.34998 Beta virt. eigenvalues -- -0.03435 0.02576 0.03381 0.03547 0.04347 Beta virt. eigenvalues -- 0.05031 0.05278 0.05544 0.05904 0.06626 Beta virt. eigenvalues -- 0.07296 0.07732 0.08083 0.09167 0.10232 Beta virt. eigenvalues -- 0.10637 0.10969 0.11179 0.11781 0.12110 Beta virt. eigenvalues -- 0.12619 0.12896 0.13138 0.13602 0.13771 Beta virt. eigenvalues -- 0.14029 0.14638 0.15052 0.15612 0.15992 Beta virt. eigenvalues -- 0.16287 0.17036 0.17149 0.18219 0.18356 Beta virt. eigenvalues -- 0.19330 0.19905 0.20220 0.20483 0.21033 Beta virt. eigenvalues -- 0.21840 0.22026 0.22815 0.23043 0.23194 Beta virt. eigenvalues -- 0.23297 0.24085 0.24201 0.24548 0.25405 Beta virt. eigenvalues -- 0.25945 0.26098 0.27040 0.27217 0.28230 Beta virt. eigenvalues -- 0.28650 0.29175 0.29656 0.30001 0.30602 Beta virt. eigenvalues -- 0.30730 0.31166 0.31515 0.32139 0.32476 Beta virt. eigenvalues -- 0.32952 0.33395 0.34060 0.34261 0.34884 Beta virt. eigenvalues -- 0.35584 0.35699 0.36154 0.36691 0.36999 Beta virt. eigenvalues -- 0.37393 0.37978 0.38310 0.39061 0.39141 Beta virt. eigenvalues -- 0.39558 0.39910 0.40132 0.40689 0.41177 Beta virt. eigenvalues -- 0.41619 0.41779 0.42344 0.42747 0.43036 Beta virt. eigenvalues -- 0.43905 0.44532 0.44704 0.45177 0.45323 Beta virt. eigenvalues -- 0.46129 0.46921 0.47001 0.47339 0.47932 Beta virt. eigenvalues -- 0.48541 0.48856 0.49022 0.49986 0.50507 Beta virt. eigenvalues -- 0.50567 0.51305 0.51818 0.52073 0.52795 Beta virt. eigenvalues -- 0.53350 0.54249 0.54278 0.55152 0.55506 Beta virt. eigenvalues -- 0.56019 0.56515 0.57126 0.57464 0.57724 Beta virt. eigenvalues -- 0.58293 0.58869 0.59930 0.60289 0.60578 Beta virt. eigenvalues -- 0.61111 0.61277 0.62160 0.62535 0.63198 Beta virt. eigenvalues -- 0.63759 0.64654 0.65510 0.66660 0.66885 Beta virt. eigenvalues -- 0.67971 0.68291 0.69176 0.69937 0.70479 Beta virt. eigenvalues -- 0.70787 0.72844 0.73122 0.73726 0.74361 Beta virt. eigenvalues -- 0.74929 0.75151 0.76083 0.76307 0.76751 Beta virt. eigenvalues -- 0.77395 0.78214 0.78542 0.78947 0.80318 Beta virt. eigenvalues -- 0.80505 0.80911 0.81522 0.82424 0.82831 Beta virt. eigenvalues -- 0.83096 0.83744 0.84317 0.85003 0.85237 Beta virt. eigenvalues -- 0.85813 0.86696 0.87231 0.87717 0.88597 Beta virt. eigenvalues -- 0.89124 0.89225 0.89900 0.90432 0.90975 Beta virt. eigenvalues -- 0.91250 0.91666 0.92640 0.92931 0.94015 Beta virt. eigenvalues -- 0.94471 0.95166 0.95869 0.96843 0.97138 Beta virt. eigenvalues -- 0.97556 0.97792 0.98105 0.98885 0.99266 Beta virt. eigenvalues -- 0.99708 1.01125 1.01296 1.01543 1.02606 Beta virt. eigenvalues -- 1.02969 1.03856 1.05112 1.05915 1.06252 Beta virt. eigenvalues -- 1.06512 1.07396 1.07929 1.08571 1.08920 Beta virt. eigenvalues -- 1.09654 1.09829 1.11261 1.11473 1.12134 Beta virt. eigenvalues -- 1.12237 1.12770 1.13396 1.14202 1.14616 Beta virt. eigenvalues -- 1.15942 1.16505 1.17139 1.17952 1.18330 Beta virt. eigenvalues -- 1.18951 1.19227 1.20271 1.21073 1.21781 Beta virt. eigenvalues -- 1.22776 1.23111 1.24146 1.24517 1.26096 Beta virt. eigenvalues -- 1.26320 1.26847 1.28007 1.28334 1.29105 Beta virt. eigenvalues -- 1.30433 1.30933 1.31611 1.32458 1.32858 Beta virt. eigenvalues -- 1.33538 1.35294 1.35887 1.36322 1.37631 Beta virt. eigenvalues -- 1.38628 1.38815 1.39846 1.40162 1.40990 Beta virt. eigenvalues -- 1.41750 1.42307 1.43219 1.43399 1.44227 Beta virt. eigenvalues -- 1.44984 1.45793 1.46767 1.47544 1.47983 Beta virt. eigenvalues -- 1.48657 1.50222 1.50899 1.51420 1.52303 Beta virt. eigenvalues -- 1.52920 1.54153 1.54495 1.54895 1.55350 Beta virt. eigenvalues -- 1.56285 1.56904 1.57494 1.58112 1.58758 Beta virt. eigenvalues -- 1.59208 1.59516 1.60058 1.61260 1.61703 Beta virt. eigenvalues -- 1.62702 1.63075 1.63454 1.64474 1.65144 Beta virt. eigenvalues -- 1.65457 1.66045 1.66481 1.66746 1.66998 Beta virt. eigenvalues -- 1.68110 1.69028 1.69481 1.70811 1.71256 Beta virt. eigenvalues -- 1.72121 1.72749 1.73560 1.74191 1.75833 Beta virt. eigenvalues -- 1.76098 1.76336 1.76570 1.77616 1.78292 Beta virt. eigenvalues -- 1.79287 1.80210 1.80497 1.80870 1.82145 Beta virt. eigenvalues -- 1.83356 1.83868 1.84097 1.85664 1.87129 Beta virt. eigenvalues -- 1.87314 1.89221 1.89420 1.89714 1.90371 Beta virt. eigenvalues -- 1.91382 1.92659 1.93892 1.94432 1.95147 Beta virt. eigenvalues -- 1.96375 1.97292 1.98137 1.98335 1.99437 Beta virt. eigenvalues -- 1.99981 2.01057 2.02292 2.02961 2.03534 Beta virt. eigenvalues -- 2.05204 2.06077 2.06748 2.07105 2.08049 Beta virt. eigenvalues -- 2.08341 2.10082 2.10821 2.11680 2.13012 Beta virt. eigenvalues -- 2.13523 2.14303 2.14748 2.15556 2.17089 Beta virt. eigenvalues -- 2.17404 2.18166 2.19818 2.20313 2.20602 Beta virt. eigenvalues -- 2.22322 2.22736 2.24062 2.25541 2.25838 Beta virt. eigenvalues -- 2.27680 2.28290 2.28853 2.30625 2.32318 Beta virt. eigenvalues -- 2.33709 2.34365 2.35342 2.36697 2.37309 Beta virt. eigenvalues -- 2.38280 2.38990 2.41362 2.42263 2.43123 Beta virt. eigenvalues -- 2.44511 2.46026 2.47137 2.47390 2.49876 Beta virt. eigenvalues -- 2.50716 2.53841 2.54428 2.56016 2.57940 Beta virt. eigenvalues -- 2.59985 2.61035 2.62141 2.63996 2.66334 Beta virt. eigenvalues -- 2.66996 2.68907 2.70629 2.72408 2.74527 Beta virt. eigenvalues -- 2.76042 2.79522 2.80739 2.82002 2.82496 Beta virt. eigenvalues -- 2.86336 2.87223 2.92143 2.92850 2.94008 Beta virt. eigenvalues -- 2.96423 2.98677 2.99589 3.02066 3.04442 Beta virt. eigenvalues -- 3.07672 3.08371 3.09276 3.11719 3.16802 Beta virt. eigenvalues -- 3.19115 3.19893 3.23019 3.23873 3.25746 Beta virt. eigenvalues -- 3.28055 3.29084 3.30861 3.32897 3.34072 Beta virt. eigenvalues -- 3.34918 3.35993 3.36068 3.38611 3.39814 Beta virt. eigenvalues -- 3.41398 3.42183 3.43738 3.45151 3.46610 Beta virt. eigenvalues -- 3.47166 3.47775 3.49467 3.49952 3.50615 Beta virt. eigenvalues -- 3.52403 3.53544 3.54623 3.56006 3.56781 Beta virt. eigenvalues -- 3.58012 3.59112 3.59472 3.61689 3.61806 Beta virt. eigenvalues -- 3.62623 3.64724 3.65302 3.65667 3.66866 Beta virt. eigenvalues -- 3.67661 3.68765 3.70461 3.71364 3.71920 Beta virt. eigenvalues -- 3.73480 3.73783 3.75270 3.75880 3.77996 Beta virt. eigenvalues -- 3.78639 3.79094 3.80483 3.81593 3.82391 Beta virt. eigenvalues -- 3.83626 3.84244 3.85212 3.86584 3.87568 Beta virt. eigenvalues -- 3.90176 3.91271 3.92006 3.92913 3.93901 Beta virt. eigenvalues -- 3.93940 3.95416 3.96306 3.98307 4.00497 Beta virt. eigenvalues -- 4.01700 4.02076 4.02981 4.03665 4.04885 Beta virt. eigenvalues -- 4.06715 4.07944 4.08393 4.09906 4.11067 Beta virt. eigenvalues -- 4.12698 4.12819 4.13851 4.15081 4.16240 Beta virt. eigenvalues -- 4.19016 4.20224 4.20464 4.23238 4.24435 Beta virt. eigenvalues -- 4.25763 4.26849 4.27066 4.30016 4.30880 Beta virt. eigenvalues -- 4.31997 4.33951 4.35084 4.36221 4.36795 Beta virt. eigenvalues -- 4.38610 4.39251 4.41140 4.43402 4.44302 Beta virt. eigenvalues -- 4.45802 4.47341 4.48674 4.50473 4.51999 Beta virt. eigenvalues -- 4.52281 4.53437 4.54931 4.55877 4.57660 Beta virt. eigenvalues -- 4.59203 4.60311 4.60540 4.61715 4.62451 Beta virt. eigenvalues -- 4.63981 4.65504 4.66543 4.67491 4.67777 Beta virt. eigenvalues -- 4.70772 4.72947 4.73832 4.74198 4.77108 Beta virt. eigenvalues -- 4.78732 4.80485 4.83109 4.84453 4.85617 Beta virt. eigenvalues -- 4.86068 4.87193 4.88045 4.89121 4.91179 Beta virt. eigenvalues -- 4.91805 4.93415 4.96274 4.97557 5.00049 Beta virt. eigenvalues -- 5.00695 5.03728 5.04563 5.05588 5.07081 Beta virt. eigenvalues -- 5.08129 5.10022 5.10261 5.11531 5.12230 Beta virt. eigenvalues -- 5.14237 5.15434 5.15941 5.18102 5.19532 Beta virt. eigenvalues -- 5.21323 5.22160 5.24504 5.26156 5.28396 Beta virt. eigenvalues -- 5.28481 5.30438 5.32393 5.33200 5.34221 Beta virt. eigenvalues -- 5.36520 5.36832 5.37911 5.39987 5.40875 Beta virt. eigenvalues -- 5.42539 5.43765 5.47471 5.47717 5.49801 Beta virt. eigenvalues -- 5.52671 5.53694 5.58453 5.60106 5.61218 Beta virt. eigenvalues -- 5.62432 5.64996 5.66827 5.68121 5.69514 Beta virt. eigenvalues -- 5.75553 5.78727 5.82086 5.84060 5.86949 Beta virt. eigenvalues -- 5.87400 5.89089 5.90089 5.93470 5.95131 Beta virt. eigenvalues -- 5.96603 5.97574 5.99122 6.02958 6.03793 Beta virt. eigenvalues -- 6.06481 6.11550 6.13073 6.20728 6.21053 Beta virt. eigenvalues -- 6.23309 6.24288 6.34918 6.38625 6.42858 Beta virt. eigenvalues -- 6.47037 6.48380 6.51112 6.57335 6.58838 Beta virt. eigenvalues -- 6.59936 6.60107 6.62654 6.65295 6.66116 Beta virt. eigenvalues -- 6.67233 6.69892 6.72512 6.76863 6.78414 Beta virt. eigenvalues -- 6.80550 6.81668 6.86321 6.95768 6.97094 Beta virt. eigenvalues -- 7.02511 7.03534 7.15007 7.15958 7.16386 Beta virt. eigenvalues -- 7.21555 7.22173 7.27249 7.32295 7.37391 Beta virt. eigenvalues -- 7.44441 7.52656 7.65865 7.74980 7.91616 Beta virt. eigenvalues -- 7.93511 8.26468 8.29405 12.94978 14.30495 Beta virt. eigenvalues -- 16.50833 17.15493 17.51062 17.57585 17.90588 Beta virt. eigenvalues -- 18.24492 19.18158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.384026 0.443839 0.022523 -0.013215 -0.062121 -0.020595 2 C 0.443839 6.853952 0.455377 0.433023 -0.303783 -0.026171 3 H 0.022523 0.455377 0.352635 -0.004284 -0.032358 -0.027236 4 H -0.013215 0.433023 -0.004284 0.398384 -0.010566 0.001711 5 C -0.062121 -0.303783 -0.032358 -0.010566 5.733951 -0.153099 6 C -0.020595 -0.026171 -0.027236 0.001711 -0.153099 6.209587 7 H -0.013629 -0.061544 -0.019312 -0.002005 0.036731 0.307822 8 H -0.026014 -0.097916 -0.005665 -0.003189 -0.111613 0.414856 9 C 0.009812 0.004418 0.004932 0.001199 0.076602 0.009494 10 H 0.001534 0.007782 0.000497 0.000449 0.017416 0.030424 11 H 0.001945 0.007601 0.002926 -0.000317 -0.006520 -0.154260 12 C 0.001834 -0.021683 0.000585 -0.001423 -0.091177 -0.020840 13 H -0.000238 -0.001105 -0.000231 -0.000021 0.003589 0.055855 14 H 0.001156 0.002056 0.000258 -0.000117 -0.013907 -0.035616 15 C -0.002360 -0.104028 -0.011050 -0.037809 -0.586069 -0.055805 16 H -0.004581 -0.032460 -0.003971 0.000548 -0.071968 -0.012597 17 H 0.000012 0.016093 0.002163 -0.004150 -0.043325 -0.044016 18 H 0.000807 -0.036894 -0.004262 -0.010198 -0.076497 0.013654 19 O 0.001557 -0.007821 -0.004142 -0.012898 -0.554156 0.131981 20 H 0.010053 0.002099 -0.002563 0.004855 0.035414 0.015297 21 O 0.000629 0.000131 0.000153 -0.000117 -0.000752 -0.035061 22 O 0.000056 -0.000602 -0.000018 -0.000041 0.000907 -0.009847 7 8 9 10 11 12 1 H -0.013629 -0.026014 0.009812 0.001534 0.001945 0.001834 2 C -0.061544 -0.097916 0.004418 0.007782 0.007601 -0.021683 3 H -0.019312 -0.005665 0.004932 0.000497 0.002926 0.000585 4 H -0.002005 -0.003189 0.001199 0.000449 -0.000317 -0.001423 5 C 0.036731 -0.111613 0.076602 0.017416 -0.006520 -0.091177 6 C 0.307822 0.414856 0.009494 0.030424 -0.154260 -0.020840 7 H 0.665158 -0.000600 -0.106318 0.011467 -0.085368 -0.047163 8 H -0.000600 0.558634 -0.082131 -0.010782 -0.023978 0.005442 9 C -0.106318 -0.082131 5.942018 0.429641 0.463076 -0.241933 10 H 0.011467 -0.010782 0.429641 0.419715 -0.066246 -0.121955 11 H -0.085368 -0.023978 0.463076 -0.066246 0.741022 -0.034721 12 C -0.047163 0.005442 -0.241933 -0.121955 -0.034721 6.395587 13 H 0.010799 0.019994 -0.108244 0.025729 -0.130589 0.336161 14 H -0.028074 -0.034775 0.008403 -0.030291 0.076439 0.367332 15 C 0.014710 0.049472 -0.050683 -0.005500 -0.046802 -0.000061 16 H 0.006759 0.008131 -0.002979 -0.002062 -0.005532 0.002895 17 H -0.001058 0.003346 -0.006071 -0.001311 0.001053 -0.005642 18 H 0.001642 0.001715 0.000974 -0.000110 -0.000598 0.001381 19 O 0.008654 0.023332 0.004583 -0.010697 0.006149 0.006543 20 H -0.003166 -0.003023 0.000987 -0.002960 0.000072 0.004372 21 O -0.041154 -0.017178 0.069312 0.009040 0.013191 -0.023793 22 O 0.005587 -0.001227 -0.016847 -0.003124 -0.006367 -0.116231 13 14 15 16 17 18 1 H -0.000238 0.001156 -0.002360 -0.004581 0.000012 0.000807 2 C -0.001105 0.002056 -0.104028 -0.032460 0.016093 -0.036894 3 H -0.000231 0.000258 -0.011050 -0.003971 0.002163 -0.004262 4 H -0.000021 -0.000117 -0.037809 0.000548 -0.004150 -0.010198 5 C 0.003589 -0.013907 -0.586069 -0.071968 -0.043325 -0.076497 6 C 0.055855 -0.035616 -0.055805 -0.012597 -0.044016 0.013654 7 H 0.010799 -0.028074 0.014710 0.006759 -0.001058 0.001642 8 H 0.019994 -0.034775 0.049472 0.008131 0.003346 0.001715 9 C -0.108244 0.008403 -0.050683 -0.002979 -0.006071 0.000974 10 H 0.025729 -0.030291 -0.005500 -0.002062 -0.001311 -0.000110 11 H -0.130589 0.076439 -0.046802 -0.005532 0.001053 -0.000598 12 C 0.336161 0.367332 -0.000061 0.002895 -0.005642 0.001381 13 H 0.675113 -0.211737 0.003667 0.000553 0.000686 0.000114 14 H -0.211737 0.608657 -0.000299 -0.000209 -0.000439 -0.000099 15 C 0.003667 -0.000299 6.841526 0.439389 0.390961 0.503243 16 H 0.000553 -0.000209 0.439389 0.371101 0.001355 0.001244 17 H 0.000686 -0.000439 0.390961 0.001355 0.398428 -0.020837 18 H 0.000114 -0.000099 0.503243 0.001244 -0.020837 0.413406 19 O 0.001597 -0.000768 0.049025 0.004653 0.041371 -0.010133 20 H 0.000332 0.000148 -0.024828 0.000011 -0.007516 0.002454 21 O -0.001262 0.023837 -0.002028 -0.000623 -0.000716 -0.000041 22 O 0.037826 0.040720 0.000259 0.000154 0.000051 0.000030 19 20 21 22 1 H 0.001557 0.010053 0.000629 0.000056 2 C -0.007821 0.002099 0.000131 -0.000602 3 H -0.004142 -0.002563 0.000153 -0.000018 4 H -0.012898 0.004855 -0.000117 -0.000041 5 C -0.554156 0.035414 -0.000752 0.000907 6 C 0.131981 0.015297 -0.035061 -0.009847 7 H 0.008654 -0.003166 -0.041154 0.005587 8 H 0.023332 -0.003023 -0.017178 -0.001227 9 C 0.004583 0.000987 0.069312 -0.016847 10 H -0.010697 -0.002960 0.009040 -0.003124 11 H 0.006149 0.000072 0.013191 -0.006367 12 C 0.006543 0.004372 -0.023793 -0.116231 13 H 0.001597 0.000332 -0.001262 0.037826 14 H -0.000768 0.000148 0.023837 0.040720 15 C 0.049025 -0.024828 -0.002028 0.000259 16 H 0.004653 0.000011 -0.000623 0.000154 17 H 0.041371 -0.007516 -0.000716 0.000051 18 H -0.010133 0.002454 -0.000041 0.000030 19 O 9.068823 0.118811 -0.001718 -0.000045 20 H 0.118811 0.713048 0.000060 0.000000 21 O -0.001718 0.000060 8.378516 -0.238489 22 O -0.000045 0.000000 -0.238489 8.687445 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001108 -0.000523 0.000004 -0.001882 0.003202 -0.001828 2 C -0.000523 0.001000 -0.000001 -0.000030 -0.001793 0.001772 3 H 0.000004 -0.000001 -0.000045 0.000086 -0.000191 0.000160 4 H -0.001882 -0.000030 0.000086 0.003066 -0.001160 0.001450 5 C 0.003202 -0.001793 -0.000191 -0.001160 0.012554 -0.009548 6 C -0.001828 0.001772 0.000160 0.001450 -0.009548 -0.003429 7 H -0.000864 -0.001478 0.000197 0.000347 0.000234 -0.001977 8 H 0.000907 0.000729 0.000109 -0.000085 -0.002236 -0.000511 9 C -0.002095 0.001097 0.000134 0.001202 0.004685 0.005337 10 H -0.000264 -0.000556 0.000057 0.000014 -0.004030 0.002128 11 H -0.000166 0.000316 -0.000015 0.000128 -0.000177 0.011419 12 C -0.000510 -0.000427 0.000050 0.000119 0.000372 0.000632 13 H -0.000005 0.000087 0.000026 0.000016 0.000206 -0.008643 14 H 0.000038 -0.000052 -0.000010 -0.000032 0.000547 0.005285 15 C 0.002050 -0.000158 -0.000366 -0.002288 -0.003426 -0.004679 16 H 0.000115 0.000204 0.000051 0.000033 0.000409 0.000126 17 H 0.000083 0.000196 0.000050 0.000050 0.000279 -0.000099 18 H 0.000068 -0.000618 -0.000182 -0.000681 -0.002002 -0.000635 19 O -0.000121 0.000203 0.000028 0.000090 -0.000954 -0.000119 20 H 0.000573 -0.000227 -0.000047 -0.000465 0.001634 -0.001167 21 O 0.000145 0.000472 -0.000090 -0.000006 0.001800 0.005470 22 O -0.000070 -0.000134 0.000004 -0.000001 -0.000217 -0.001252 7 8 9 10 11 12 1 H -0.000864 0.000907 -0.002095 -0.000264 -0.000166 -0.000510 2 C -0.001478 0.000729 0.001097 -0.000556 0.000316 -0.000427 3 H 0.000197 0.000109 0.000134 0.000057 -0.000015 0.000050 4 H 0.000347 -0.000085 0.001202 0.000014 0.000128 0.000119 5 C 0.000234 -0.002236 0.004685 -0.004030 -0.000177 0.000372 6 C -0.001977 -0.000511 0.005337 0.002128 0.011419 0.000632 7 H 0.011123 -0.004575 -0.001370 0.002511 -0.000929 0.003545 8 H -0.004575 -0.002951 0.006367 0.000560 0.001666 -0.001074 9 C -0.001370 0.006367 0.021973 -0.004852 -0.011473 -0.014019 10 H 0.002511 0.000560 -0.004852 0.014917 0.000600 -0.006306 11 H -0.000929 0.001666 -0.011473 0.000600 0.007741 -0.010728 12 C 0.003545 -0.001074 -0.014019 -0.006306 -0.010728 -0.011749 13 H -0.000873 -0.002458 -0.005980 -0.008982 0.002032 0.028941 14 H 0.000459 0.002315 -0.005127 0.003798 0.000019 -0.006556 15 C -0.004010 -0.000192 0.001391 -0.001756 -0.000266 0.000166 16 H -0.000525 -0.000210 0.000459 0.000019 0.000314 0.000005 17 H -0.000021 -0.000156 0.000555 -0.000036 0.000525 0.000196 18 H 0.000145 0.000228 -0.001048 -0.000209 -0.000639 -0.000030 19 O -0.000085 -0.000104 0.001022 0.000186 0.000174 0.000033 20 H -0.000209 0.000052 -0.001016 -0.000308 -0.000106 -0.000296 21 O -0.002411 0.001231 0.013132 0.001505 -0.001062 -0.001012 22 O 0.001026 0.000896 -0.003103 -0.000314 -0.000320 -0.002409 13 14 15 16 17 18 1 H -0.000005 0.000038 0.002050 0.000115 0.000083 0.000068 2 C 0.000087 -0.000052 -0.000158 0.000204 0.000196 -0.000618 3 H 0.000026 -0.000010 -0.000366 0.000051 0.000050 -0.000182 4 H 0.000016 -0.000032 -0.002288 0.000033 0.000050 -0.000681 5 C 0.000206 0.000547 -0.003426 0.000409 0.000279 -0.002002 6 C -0.008643 0.005285 -0.004679 0.000126 -0.000099 -0.000635 7 H -0.000873 0.000459 -0.004010 -0.000525 -0.000021 0.000145 8 H -0.002458 0.002315 -0.000192 -0.000210 -0.000156 0.000228 9 C -0.005980 -0.005127 0.001391 0.000459 0.000555 -0.001048 10 H -0.008982 0.003798 -0.001756 0.000019 -0.000036 -0.000209 11 H 0.002032 0.000019 -0.000266 0.000314 0.000525 -0.000639 12 C 0.028941 -0.006556 0.000166 0.000005 0.000196 -0.000030 13 H 0.022128 -0.005420 -0.000259 -0.000054 -0.000127 0.000016 14 H -0.005420 0.016891 0.000375 0.000028 0.000093 0.000005 15 C -0.000259 0.000375 0.011521 -0.000671 -0.002265 0.003940 16 H -0.000054 0.000028 -0.000671 -0.000427 -0.000160 0.000284 17 H -0.000127 0.000093 -0.002265 -0.000160 0.000445 0.000317 18 H 0.000016 0.000005 0.003940 0.000284 0.000317 0.000699 19 O -0.000163 0.000116 -0.000477 -0.000086 0.000075 0.000205 20 H -0.000031 0.000063 0.000893 -0.000003 -0.000014 0.000103 21 O -0.019364 -0.009539 0.000160 0.000075 -0.000014 -0.000014 22 O 0.009146 0.004658 0.000061 0.000015 0.000017 0.000003 19 20 21 22 1 H -0.000121 0.000573 0.000145 -0.000070 2 C 0.000203 -0.000227 0.000472 -0.000134 3 H 0.000028 -0.000047 -0.000090 0.000004 4 H 0.000090 -0.000465 -0.000006 -0.000001 5 C -0.000954 0.001634 0.001800 -0.000217 6 C -0.000119 -0.001167 0.005470 -0.001252 7 H -0.000085 -0.000209 -0.002411 0.001026 8 H -0.000104 0.000052 0.001231 0.000896 9 C 0.001022 -0.001016 0.013132 -0.003103 10 H 0.000186 -0.000308 0.001505 -0.000314 11 H 0.000174 -0.000106 -0.001062 -0.000320 12 C 0.000033 -0.000296 -0.001012 -0.002409 13 H -0.000163 -0.000031 -0.019364 0.009146 14 H 0.000116 0.000063 -0.009539 0.004658 15 C -0.000477 0.000893 0.000160 0.000061 16 H -0.000086 -0.000003 0.000075 0.000015 17 H 0.000075 -0.000014 -0.000014 0.000017 18 H 0.000205 0.000103 -0.000014 0.000003 19 O 0.000253 -0.000253 0.000016 0.000019 20 H -0.000253 0.000769 0.000034 0.000009 21 O 0.000016 0.000034 0.438891 -0.147760 22 O 0.000019 0.000009 -0.147760 0.855323 Mulliken charges and spin densities: 1 2 1 H 0.262970 -0.000034 2 C -1.532365 0.000076 3 H 0.273041 0.000008 4 H 0.260182 -0.000028 5 C 2.213301 0.000189 6 C -0.595541 -0.000108 7 H 0.340062 0.000258 8 H 0.333167 0.000508 9 C -0.410244 0.007269 10 H 0.301345 -0.001319 11 H 0.247825 -0.000944 12 C -0.395513 -0.021057 13 H 0.281415 0.010241 14 H 0.227326 0.007954 15 C -1.364932 -0.000256 16 H 0.300187 0.000000 17 H 0.279564 -0.000011 18 H 0.219004 -0.000046 19 O -0.864701 0.000058 20 H 0.136043 -0.000012 21 O -0.131940 0.281660 22 O -0.380199 0.715594 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.736172 0.000022 5 C 2.213301 0.000189 6 C 0.077688 0.000658 9 C 0.138926 0.005006 12 C 0.113229 -0.002863 15 C -0.566177 -0.000313 19 O -0.728657 0.000046 21 O -0.131940 0.281660 22 O -0.380199 0.715594 Electronic spatial extent (au): = 1857.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1242 Y= -0.3081 Z= -1.0521 Tot= 2.3904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6978 YY= -57.4199 ZZ= -52.1165 XY= -8.8212 XZ= -0.6728 YZ= -0.5957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9531 YY= 2.3249 ZZ= 7.6282 XY= -8.8212 XZ= -0.6728 YZ= -0.5957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.7511 YYY= 0.1664 ZZZ= -11.6350 XYY= 11.0967 XXY= -8.5547 XXZ= -4.5565 XZZ= -1.3056 YZZ= -2.0456 YYZ= 1.0942 XYZ= -0.7445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1997.4910 YYYY= -305.0799 ZZZZ= -231.1099 XXXY= -57.5964 XXXZ= 5.8511 YYYX= 6.6747 YYYZ= 4.7976 ZZZX= 29.4220 ZZZY= 9.2265 XXYY= -364.1774 XXZZ= -323.8736 YYZZ= -89.5191 XXYZ= -6.7006 YYXZ= -0.9890 ZZXY= 10.2737 N-N= 4.781935730596D+02 E-N=-2.036290989547D+03 KE= 4.590219578267D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00288 0.00103 0.00096 2 C(13) -0.00001 -0.01652 -0.00590 -0.00551 3 H(1) 0.00000 0.00126 0.00045 0.00042 4 H(1) 0.00000 -0.00496 -0.00177 -0.00166 5 C(13) 0.00010 0.11255 0.04016 0.03754 6 C(13) -0.00014 -0.15933 -0.05685 -0.05315 7 H(1) 0.00017 0.77681 0.27718 0.25911 8 H(1) 0.00001 0.03194 0.01140 0.01066 9 C(13) -0.00092 -1.02924 -0.36726 -0.34332 10 H(1) -0.00043 -1.92729 -0.68770 -0.64287 11 H(1) -0.00010 -0.45876 -0.16370 -0.15303 12 C(13) -0.01017 -11.43491 -4.08026 -3.81428 13 H(1) 0.00500 22.36935 7.98194 7.46161 14 H(1) 0.00439 19.60447 6.99536 6.53935 15 C(13) -0.00001 -0.00700 -0.00250 -0.00234 16 H(1) 0.00000 -0.00129 -0.00046 -0.00043 17 H(1) 0.00000 0.00502 0.00179 0.00167 18 H(1) 0.00000 -0.00272 -0.00097 -0.00091 19 O(17) -0.00003 0.02074 0.00740 0.00692 20 H(1) 0.00000 -0.00243 -0.00087 -0.00081 21 O(17) 0.03939 -23.88039 -8.52112 -7.96564 22 O(17) 0.03831 -23.22370 -8.28679 -7.74659 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001099 -0.000587 -0.000512 2 Atom 0.001275 -0.000627 -0.000648 3 Atom 0.001232 -0.000525 -0.000707 4 Atom 0.000810 -0.000402 -0.000408 5 Atom 0.002283 -0.001153 -0.001131 6 Atom 0.005777 -0.003159 -0.002618 7 Atom 0.007311 -0.003336 -0.003974 8 Atom 0.004050 -0.002771 -0.001279 9 Atom 0.004487 -0.000936 -0.003551 10 Atom 0.002021 0.000073 -0.002094 11 Atom 0.004314 -0.000935 -0.003379 12 Atom 0.002244 0.003574 -0.005818 13 Atom -0.005381 0.013428 -0.008047 14 Atom -0.000218 -0.003629 0.003847 15 Atom 0.001421 -0.000746 -0.000675 16 Atom 0.001422 -0.000899 -0.000523 17 Atom 0.001251 -0.000581 -0.000670 18 Atom 0.000849 -0.000444 -0.000405 19 Atom 0.001239 -0.000543 -0.000696 20 Atom 0.001010 -0.000563 -0.000447 21 Atom -0.552155 0.280182 0.271973 22 Atom -1.009171 0.496768 0.512404 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000342 0.000485 -0.000102 2 Atom -0.000275 0.000175 -0.000022 3 Atom -0.000594 -0.000034 0.000004 4 Atom -0.000117 0.000074 -0.000009 5 Atom 0.000289 0.000040 -0.000016 6 Atom 0.001093 0.001417 0.000512 7 Atom -0.002473 -0.000655 0.000129 8 Atom -0.000104 0.002874 -0.000044 9 Atom 0.005535 0.001151 0.000186 10 Atom 0.003207 0.000918 0.000484 11 Atom 0.005094 -0.002719 -0.001796 12 Atom 0.011788 0.004688 0.009102 13 Atom 0.008067 0.000842 0.005431 14 Atom 0.006975 0.009468 0.009476 15 Atom 0.000340 -0.000525 -0.000087 16 Atom 0.000015 -0.000920 -0.000019 17 Atom 0.000757 -0.000631 -0.000245 18 Atom 0.000186 -0.000288 -0.000044 19 Atom 0.000868 0.000407 0.000131 20 Atom 0.000397 0.000559 0.000134 21 Atom -0.525943 0.576219 -1.045709 22 Atom -1.034540 1.036185 -2.007157 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.351 -0.125 -0.117 0.0185 0.8477 0.5301 1 H(1) Bbb -0.0006 -0.343 -0.122 -0.114 -0.3219 -0.4969 0.8059 Bcc 0.0013 0.694 0.248 0.232 0.9466 -0.1855 0.2637 Baa -0.0007 -0.090 -0.032 -0.030 0.1654 0.8595 -0.4837 2 C(13) Bbb -0.0007 -0.089 -0.032 -0.030 -0.0088 0.4917 0.8707 Bcc 0.0013 0.178 0.064 0.060 0.9862 -0.1398 0.0890 Baa -0.0007 -0.381 -0.136 -0.127 0.2120 0.6522 0.7278 3 H(1) Bbb -0.0007 -0.374 -0.133 -0.125 0.2029 0.6992 -0.6856 Bcc 0.0014 0.755 0.269 0.252 0.9560 -0.2930 -0.0159 Baa -0.0004 -0.221 -0.079 -0.074 0.0462 0.8328 0.5517 4 H(1) Bbb -0.0004 -0.219 -0.078 -0.073 -0.1031 -0.5454 0.8318 Bcc 0.0008 0.441 0.157 0.147 0.9936 -0.0953 0.0606 Baa -0.0012 -0.159 -0.057 -0.053 -0.0821 0.9375 0.3381 5 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 0.0175 -0.3379 0.9410 Bcc 0.0023 0.310 0.111 0.103 0.9965 0.0831 0.0113 Baa -0.0035 -0.466 -0.166 -0.156 -0.0312 0.8797 -0.4744 6 C(13) Bbb -0.0027 -0.360 -0.128 -0.120 -0.2042 0.4590 0.8646 Bcc 0.0062 0.826 0.295 0.275 0.9784 0.1239 0.1653 Baa -0.0040 -2.141 -0.764 -0.714 0.0796 0.1019 0.9916 7 H(1) Bbb -0.0039 -2.071 -0.739 -0.691 0.2078 0.9712 -0.1165 Bcc 0.0079 4.212 1.503 1.405 0.9749 -0.2153 -0.0561 Baa -0.0028 -1.479 -0.528 -0.493 0.0143 0.9999 0.0021 8 H(1) Bbb -0.0025 -1.352 -0.482 -0.451 -0.4000 0.0039 0.9165 Bcc 0.0053 2.831 1.010 0.944 0.9164 -0.0139 0.4001 Baa -0.0046 -0.617 -0.220 -0.206 -0.5094 0.7478 0.4259 9 C(13) Bbb -0.0034 -0.461 -0.165 -0.154 0.1540 -0.4077 0.9000 Bcc 0.0080 1.079 0.385 0.360 0.8466 0.5241 0.0925 Baa -0.0024 -1.300 -0.464 -0.434 -0.5316 0.5560 0.6390 10 H(1) Bbb -0.0021 -1.131 -0.404 -0.377 0.2895 -0.5897 0.7539 Bcc 0.0046 2.431 0.867 0.811 0.7960 0.5858 0.1525 Baa -0.0043 -2.310 -0.824 -0.771 0.0214 0.4423 0.8966 11 H(1) Bbb -0.0040 -2.132 -0.761 -0.711 -0.5702 0.7421 -0.3524 Bcc 0.0083 4.443 1.585 1.482 0.8212 0.5037 -0.2680 Baa -0.0120 -1.614 -0.576 -0.538 0.2917 -0.6369 0.7137 12 C(13) Bbb -0.0067 -0.897 -0.320 -0.299 0.7385 -0.3242 -0.5911 Bcc 0.0187 2.510 0.896 0.837 0.6079 0.6995 0.3758 Baa -0.0099 -5.293 -1.889 -1.766 0.4759 -0.3519 0.8060 13 H(1) Bbb -0.0076 -4.070 -1.452 -1.358 0.8147 -0.1690 -0.5548 Bcc 0.0175 9.363 3.341 3.123 0.3315 0.9206 0.2062 Baa -0.0101 -5.410 -1.930 -1.804 -0.1373 0.8607 -0.4902 14 H(1) Bbb -0.0078 -4.149 -1.480 -1.384 0.8278 -0.1721 -0.5340 Bcc 0.0179 9.558 3.411 3.188 0.5440 0.4791 0.6889 Baa -0.0008 -0.108 -0.039 -0.036 0.0738 0.6652 0.7430 15 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 -0.2617 0.7319 -0.6292 Bcc 0.0016 0.214 0.076 0.071 0.9623 0.1480 -0.2281 Baa -0.0009 -0.484 -0.173 -0.161 0.2003 0.8298 0.5209 16 H(1) Bbb -0.0009 -0.470 -0.168 -0.157 0.3109 -0.5580 0.7694 Bcc 0.0018 0.954 0.341 0.318 0.9291 0.0079 -0.3698 Baa -0.0009 -0.467 -0.167 -0.156 -0.0069 0.6513 0.7588 17 H(1) Bbb -0.0008 -0.448 -0.160 -0.150 -0.4262 0.6845 -0.5914 Bcc 0.0017 0.915 0.327 0.305 0.9046 0.3275 -0.2729 Baa -0.0005 -0.252 -0.090 -0.084 0.0164 0.8033 0.5954 18 H(1) Bbb -0.0005 -0.248 -0.089 -0.083 0.2516 -0.5796 0.7751 Bcc 0.0009 0.501 0.179 0.167 0.9677 0.1371 -0.2116 Baa -0.0009 0.065 0.023 0.022 -0.4028 0.8851 0.2331 19 O(17) Bbb -0.0008 0.055 0.020 0.018 -0.0712 -0.2843 0.9561 Bcc 0.0017 -0.121 -0.043 -0.040 0.9125 0.3685 0.1776 Baa -0.0007 -0.351 -0.125 -0.117 -0.2221 0.9746 -0.0301 20 H(1) Bbb -0.0006 -0.340 -0.121 -0.113 -0.3119 -0.0418 0.9492 Bcc 0.0013 0.690 0.246 0.230 0.9238 0.2202 0.3132 Baa -0.8492 61.445 21.925 20.496 0.8619 -0.0644 -0.5030 21 O(17) Bbb -0.7544 54.588 19.478 18.209 0.3763 0.7463 0.5491 Bcc 1.6036 -116.033 -41.404 -38.705 0.3400 -0.6625 0.6674 Baa -1.5386 111.330 39.725 37.136 0.9395 0.2709 -0.2095 22 O(17) Bbb -1.5025 108.721 38.794 36.265 -0.0414 0.6971 0.7157 Bcc 3.0411 -220.051 -78.520 -73.401 0.3400 -0.6638 0.6662 --------------------------------------------------------------------------------- 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 0.000169455 0.001303498 0.002934242 2 6 -0.001063177 0.001058885 0.000494134 3 1 0.000414422 0.002840085 -0.001432909 4 1 -0.003165957 0.000015895 -0.000145671 5 6 0.001173321 0.003898729 -0.002602457 6 6 0.000191671 0.000756390 0.000131791 7 1 0.001178077 0.002501856 -0.001334182 8 1 0.000655114 0.001026484 0.002947304 9 6 0.000246989 -0.000671669 -0.000437111 10 1 -0.001164829 -0.002841160 0.001288676 11 1 0.000158419 -0.000990560 -0.002997567 12 6 -0.002343988 -0.004935843 0.003151023 13 1 0.002180055 -0.002397574 -0.000406736 14 1 0.000808883 0.000656404 0.002828366 15 6 -0.000690225 -0.000813671 -0.001719905 16 1 0.000742299 0.001859795 -0.002381377 17 1 0.000905715 -0.002530278 -0.001067364 18 1 -0.002974647 -0.000487504 -0.000766660 19 8 -0.002421264 -0.008581768 -0.003112124 20 1 -0.000589574 0.001493114 0.008647466 21 8 -0.014210279 0.001913692 -0.009092462 22 8 0.019799519 0.004925200 0.005073524 ------------------------------------------------------------------- Cartesian Forces: Max 0.019799519 RMS 0.004057752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020972636 RMS 0.003128493 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00297 0.00302 0.00348 0.00515 Eigenvalues --- 0.00807 0.01095 0.03237 0.03474 0.04280 Eigenvalues --- 0.04714 0.04836 0.05306 0.05427 0.05487 Eigenvalues --- 0.05526 0.05541 0.05654 0.05935 0.06493 Eigenvalues --- 0.08529 0.08668 0.11382 0.12333 0.12457 Eigenvalues --- 0.13569 0.15932 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16649 Eigenvalues --- 0.21934 0.21942 0.21986 0.25000 0.27926 Eigenvalues --- 0.28924 0.28959 0.29274 0.30467 0.33623 Eigenvalues --- 0.33952 0.34069 0.34073 0.34140 0.34217 Eigenvalues --- 0.34257 0.34290 0.34320 0.34366 0.34369 Eigenvalues --- 0.34458 0.36119 0.38893 0.53972 0.61292 RFO step: Lambda=-2.67191771D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02748040 RMS(Int)= 0.00008068 Iteration 2 RMS(Cart)= 0.00012414 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07411 -0.00315 0.00000 -0.00920 -0.00920 2.06491 R2 2.06965 -0.00314 0.00000 -0.00910 -0.00910 2.06056 R3 2.06794 -0.00312 0.00000 -0.00903 -0.00903 2.05892 R4 2.90162 -0.00662 0.00000 -0.02267 -0.02267 2.87895 R5 2.92300 -0.00749 0.00000 -0.02658 -0.02658 2.89642 R6 2.89435 -0.00653 0.00000 -0.02209 -0.02209 2.87226 R7 2.73086 -0.00948 0.00000 -0.02420 -0.02420 2.70666 R8 2.07207 -0.00304 0.00000 -0.00886 -0.00886 2.06321 R9 2.07970 -0.00317 0.00000 -0.00935 -0.00935 2.07035 R10 2.90088 -0.00673 0.00000 -0.02301 -0.02301 2.87786 R11 2.07213 -0.00332 0.00000 -0.00967 -0.00967 2.06246 R12 2.07095 -0.00313 0.00000 -0.00910 -0.00910 2.06185 R13 2.87042 -0.00639 0.00000 -0.02078 -0.02078 2.84963 R14 2.06712 -0.00323 0.00000 -0.00933 -0.00933 2.05780 R15 2.06843 -0.00295 0.00000 -0.00854 -0.00854 2.05989 R16 2.77197 -0.00950 0.00000 -0.02612 -0.02612 2.74585 R17 2.06898 -0.00306 0.00000 -0.00886 -0.00886 2.06012 R18 2.06564 -0.00285 0.00000 -0.00820 -0.00820 2.05745 R19 2.06716 -0.00308 0.00000 -0.00889 -0.00889 2.05827 R20 1.82758 -0.00873 0.00000 -0.01609 -0.01609 1.81148 R21 2.49932 -0.02097 0.00000 -0.03407 -0.03407 2.46525 A1 1.87663 0.00070 0.00000 0.00422 0.00421 1.88084 A2 1.89121 0.00061 0.00000 0.00395 0.00395 1.89516 A3 1.93707 -0.00066 0.00000 -0.00400 -0.00401 1.93306 A4 1.89298 0.00061 0.00000 0.00366 0.00365 1.89663 A5 1.94018 -0.00070 0.00000 -0.00437 -0.00438 1.93580 A6 1.92410 -0.00048 0.00000 -0.00292 -0.00292 1.92118 A7 1.91517 -0.00004 0.00000 -0.00284 -0.00285 1.91231 A8 1.92863 0.00023 0.00000 0.00045 0.00042 1.92905 A9 1.91150 -0.00006 0.00000 0.00234 0.00233 1.91383 A10 1.96099 -0.00057 0.00000 -0.00586 -0.00587 1.95513 A11 1.91403 0.00013 0.00000 0.00140 0.00142 1.91544 A12 1.83163 0.00034 0.00000 0.00505 0.00505 1.83668 A13 1.90210 0.00048 0.00000 -0.00085 -0.00087 1.90123 A14 1.88060 0.00051 0.00000 0.00186 0.00188 1.88247 A15 2.00501 -0.00211 0.00000 -0.01121 -0.01122 1.99379 A16 1.85233 -0.00013 0.00000 0.00525 0.00524 1.85757 A17 1.91802 0.00065 0.00000 0.00147 0.00143 1.91946 A18 1.89936 0.00075 0.00000 0.00478 0.00478 1.90414 A19 1.90843 0.00041 0.00000 0.00119 0.00119 1.90962 A20 1.93422 0.00024 0.00000 -0.00093 -0.00093 1.93329 A21 1.98369 -0.00167 0.00000 -0.00879 -0.00880 1.97489 A22 1.86157 -0.00010 0.00000 0.00399 0.00398 1.86555 A23 1.87614 0.00052 0.00000 0.00240 0.00239 1.87853 A24 1.89499 0.00070 0.00000 0.00304 0.00302 1.89801 A25 1.96246 -0.00010 0.00000 -0.00121 -0.00120 1.96126 A26 1.97179 -0.00037 0.00000 -0.00422 -0.00422 1.96757 A27 1.88505 -0.00093 0.00000 -0.00464 -0.00465 1.88040 A28 1.90978 0.00031 0.00000 0.00385 0.00384 1.91363 A29 1.86362 0.00059 0.00000 0.00431 0.00430 1.86792 A30 1.86517 0.00056 0.00000 0.00244 0.00242 1.86759 A31 1.93356 -0.00063 0.00000 -0.00434 -0.00435 1.92921 A32 1.93644 -0.00049 0.00000 -0.00304 -0.00305 1.93340 A33 1.91920 -0.00036 0.00000 -0.00173 -0.00173 1.91747 A34 1.89638 0.00050 0.00000 0.00217 0.00216 1.89853 A35 1.89599 0.00051 0.00000 0.00320 0.00320 1.89919 A36 1.88098 0.00053 0.00000 0.00414 0.00414 1.88512 A37 1.89848 -0.00195 0.00000 -0.01200 -0.01200 1.88649 A38 1.95077 -0.00367 0.00000 -0.01454 -0.01454 1.93623 D1 0.99622 0.00021 0.00000 0.00155 0.00155 0.99778 D2 -3.11508 -0.00039 0.00000 -0.00758 -0.00758 -3.12266 D3 -1.10567 0.00012 0.00000 0.00013 0.00013 -1.10554 D4 -1.09161 0.00022 0.00000 0.00178 0.00178 -1.08983 D5 1.08027 -0.00038 0.00000 -0.00735 -0.00735 1.07291 D6 3.08968 0.00013 0.00000 0.00036 0.00036 3.09004 D7 3.09177 0.00023 0.00000 0.00199 0.00199 3.09376 D8 -1.01953 -0.00037 0.00000 -0.00715 -0.00715 -1.02668 D9 0.98988 0.00014 0.00000 0.00057 0.00057 0.99045 D10 1.01028 0.00010 0.00000 -0.01357 -0.01357 0.99671 D11 -0.99242 -0.00025 0.00000 -0.02028 -0.02027 -1.01270 D12 -3.11231 -0.00020 0.00000 -0.02041 -0.02040 -3.13271 D13 -1.14270 0.00024 0.00000 -0.00797 -0.00799 -1.15068 D14 3.13778 -0.00012 0.00000 -0.01468 -0.01469 3.12310 D15 1.01789 -0.00006 0.00000 -0.01481 -0.01481 1.00308 D16 3.11064 0.00008 0.00000 -0.01159 -0.01160 3.09904 D17 1.10793 -0.00027 0.00000 -0.01830 -0.01830 1.08963 D18 -1.01196 -0.00022 0.00000 -0.01843 -0.01843 -1.03038 D19 -1.15649 0.00011 0.00000 -0.00050 -0.00049 -1.15698 D20 3.01878 0.00024 0.00000 0.00172 0.00172 3.02050 D21 0.93957 0.00011 0.00000 -0.00041 -0.00040 0.93916 D22 0.98894 -0.00019 0.00000 -0.00802 -0.00802 0.98092 D23 -1.11898 -0.00006 0.00000 -0.00581 -0.00580 -1.12478 D24 3.08499 -0.00018 0.00000 -0.00793 -0.00793 3.07706 D25 3.06770 -0.00013 0.00000 -0.00633 -0.00633 3.06136 D26 0.95978 0.00000 0.00000 -0.00412 -0.00412 0.95566 D27 -1.11944 -0.00013 0.00000 -0.00624 -0.00624 -1.12568 D28 0.86049 -0.00003 0.00000 0.00675 0.00675 0.86724 D29 -1.24210 -0.00002 0.00000 0.00792 0.00793 -1.23417 D30 2.93108 0.00040 0.00000 0.01122 0.01122 2.94229 D31 0.86548 0.00021 0.00000 0.00467 0.00467 0.87014 D32 -1.18174 -0.00006 0.00000 -0.00038 -0.00038 -1.18212 D33 2.96177 0.00006 0.00000 0.00277 0.00276 2.96453 D34 3.01759 -0.00021 0.00000 -0.00355 -0.00356 3.01403 D35 0.97037 -0.00048 0.00000 -0.00861 -0.00861 0.96177 D36 -1.16930 -0.00036 0.00000 -0.00546 -0.00546 -1.17477 D37 -1.24416 0.00042 0.00000 0.00627 0.00628 -1.23789 D38 2.99180 0.00015 0.00000 0.00122 0.00123 2.99303 D39 0.85213 0.00027 0.00000 0.00437 0.00437 0.85650 D40 -3.09270 -0.00004 0.00000 -0.00060 -0.00061 -3.09331 D41 -0.92041 0.00001 0.00000 0.00027 0.00026 -0.92015 D42 1.13873 -0.00012 0.00000 -0.00224 -0.00224 1.13649 D43 -0.97825 -0.00022 0.00000 -0.00299 -0.00299 -0.98124 D44 1.19404 -0.00017 0.00000 -0.00211 -0.00212 1.19191 D45 -3.03000 -0.00030 0.00000 -0.00463 -0.00463 -3.03463 D46 1.02935 0.00029 0.00000 0.00446 0.00446 1.03381 D47 -3.08155 0.00034 0.00000 0.00533 0.00533 -3.07622 D48 -1.02240 0.00021 0.00000 0.00282 0.00282 -1.01958 D49 -3.09625 0.00017 0.00000 0.00709 0.00709 -3.08916 D50 1.07254 0.00046 0.00000 0.00865 0.00866 1.08120 D51 -0.96989 -0.00046 0.00000 0.00086 0.00085 -0.96903 Item Value Threshold Converged? Maximum Force 0.020973 0.000450 NO RMS Force 0.003128 0.000300 NO Maximum Displacement 0.122026 0.001800 NO RMS Displacement 0.027448 0.001200 NO Predicted change in Energy=-1.350229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.334420 -1.638357 -1.426962 2 6 0 2.531950 -1.358354 -0.389378 3 1 0 2.244207 -2.199037 0.242625 4 1 0 3.601446 -1.185318 -0.273996 5 6 0 1.755395 -0.103258 -0.011660 6 6 0 0.258355 -0.336739 -0.243151 7 1 0 -0.058704 -1.205156 0.337681 8 1 0 0.118587 -0.601051 -1.297147 9 6 0 -0.620208 0.861514 0.090820 10 1 0 -0.217269 1.752891 -0.393181 11 1 0 -0.618163 1.055491 1.164519 12 6 0 -2.046834 0.697302 -0.369313 13 1 0 -2.651683 1.579992 -0.167314 14 1 0 -2.121524 0.435630 -1.424846 15 6 0 2.054499 0.296696 1.423880 16 1 0 1.671936 -0.452552 2.117237 17 1 0 1.599642 1.257310 1.659909 18 1 0 3.130419 0.389646 1.565638 19 8 0 2.202513 0.998477 -0.810256 20 1 0 2.200587 0.721066 -1.727832 21 8 0 -2.631101 -0.400018 0.382913 22 8 0 -3.851393 -0.638315 -0.012013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092703 0.000000 3 H 1.763526 1.090400 0.000000 4 H 1.771985 1.089531 1.771051 0.000000 5 C 2.166767 1.523475 2.167000 2.155825 0.000000 6 C 2.721334 2.496860 2.765454 3.449246 1.532720 7 H 3.004774 2.695101 2.510026 3.710962 2.151087 8 H 2.450055 2.687354 3.072900 3.676753 2.139957 9 C 4.157264 3.885165 4.194627 4.705846 2.566082 10 H 4.368110 4.151875 4.699026 4.819737 2.735370 11 H 4.763437 4.261978 4.431140 4.989555 2.891345 12 C 5.076348 5.019102 5.213087 5.954529 3.902020 13 H 6.066770 5.962653 6.198294 6.838125 4.720158 14 H 4.914963 5.093662 5.364843 6.058409 4.161490 15 C 3.456890 2.501011 2.767677 2.733532 1.519934 16 H 3.795571 2.800575 2.625237 3.158789 2.158975 17 H 4.295760 3.451155 3.790843 3.703194 2.160913 18 H 3.701631 2.689937 3.039246 2.467111 2.149770 19 O 2.711202 2.416675 3.366659 2.648311 1.432302 20 H 2.382291 2.495045 3.523012 2.776752 1.955238 21 O 5.428216 5.307724 5.198537 6.316081 4.414194 22 O 6.423896 6.434898 6.297383 7.477477 5.632260 6 7 8 9 10 6 C 0.000000 7 H 1.091806 0.000000 8 H 1.095584 1.751867 0.000000 9 C 1.522900 2.155773 2.147411 0.000000 10 H 2.148321 3.051122 2.543816 1.091407 0.000000 11 H 2.165208 2.471271 3.057243 1.091082 1.753144 12 C 2.529635 2.841100 2.689916 1.507962 2.112379 13 H 3.485388 3.838699 3.702414 2.170192 2.450976 14 H 2.767089 3.170790 2.471662 2.175447 2.534896 15 C 2.531080 2.810874 3.457990 3.041402 3.253175 16 H 2.753735 2.593906 3.754060 3.329724 3.838655 17 H 2.821645 3.249944 3.793575 2.747076 2.786026 18 H 3.471038 3.771177 4.271786 4.057703 4.111256 19 O 2.425729 3.359592 2.671760 2.966219 2.568743 20 H 2.663737 3.616777 2.503639 3.359183 2.948217 21 O 2.957181 2.695835 3.228592 2.391751 3.326248 22 O 4.127275 3.850725 4.172973 3.563792 4.366922 11 12 13 14 15 11 H 0.000000 12 C 2.126509 0.000000 13 H 2.486782 1.088938 0.000000 14 H 3.057635 1.090046 1.781016 0.000000 15 C 2.790369 4.494102 5.130974 5.057046 0.000000 16 H 2.902829 4.618912 5.295667 5.265506 1.090170 17 H 2.281403 4.210479 4.638602 4.902851 1.088753 18 H 3.828330 5.535579 6.152459 6.043841 1.089192 19 O 3.443719 4.282766 4.931000 4.403614 2.346437 20 H 4.052517 4.459453 5.168897 4.342110 3.183508 21 O 2.604100 1.453040 2.055142 2.055716 4.850142 22 O 3.834968 2.273317 2.526718 2.478286 6.149438 16 17 18 19 20 16 H 0.000000 17 H 1.771441 0.000000 18 H 1.772211 1.762103 0.000000 19 O 3.310168 2.555809 2.622319 0.000000 20 H 4.054801 3.482166 3.438223 0.958597 0.000000 21 O 4.639695 4.719814 5.934436 5.171390 5.390481 22 O 5.922446 6.008535 7.231278 6.321871 6.435714 21 22 21 O 0.000000 22 O 1.304554 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.327156 1.656918 -1.401070 2 6 0 -2.523475 1.363852 -0.366869 3 1 0 -2.234350 2.196242 0.275397 4 1 0 -3.592927 1.190026 -0.252259 5 6 0 -1.747218 0.103566 -0.006204 6 6 0 -0.250340 0.339045 -0.236720 7 1 0 0.068050 1.199800 0.354692 8 1 0 -0.111814 0.616667 -1.287454 9 6 0 0.627904 -0.863909 0.080787 10 1 0 0.223748 -1.748801 -0.413979 11 1 0 0.627172 -1.071537 1.151932 12 6 0 2.054017 -0.694739 -0.379139 13 1 0 2.658572 -1.580304 -0.189207 14 1 0 2.127462 -0.419697 -1.431354 15 6 0 -2.044655 -0.314445 1.424529 16 1 0 -1.660687 0.425678 2.126852 17 1 0 -1.590096 -1.278268 1.647698 18 1 0 -3.120444 -0.408523 1.566541 19 8 0 -2.196108 -0.987635 -0.818158 20 1 0 -2.195233 -0.698566 -1.732131 21 8 0 2.639992 0.392553 0.386207 22 8 0 3.859905 0.635100 -0.007295 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4609657 0.6624124 0.6430501 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.9482596964 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 482.9339088981 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r084-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006567 -0.000506 -0.000146 Ang= -0.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046082248 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000081093 -0.000148299 -0.000036841 2 6 0.000594062 -0.000525623 0.000170577 3 1 0.000142501 -0.000037131 -0.000119063 4 1 0.000118457 -0.000236737 -0.000128237 5 6 0.000964452 0.001837036 -0.000833968 6 6 -0.000454051 -0.000033455 0.000509640 7 1 -0.000072216 -0.000097645 -0.000238215 8 1 -0.000155233 -0.000080758 -0.000018587 9 6 -0.000118833 0.000875081 -0.000919761 10 1 0.000267066 -0.000008094 0.000223062 11 1 -0.000118508 -0.000004286 -0.000114339 12 6 0.000230544 -0.001930653 0.002581194 13 1 -0.000211470 0.000114822 -0.000208739 14 1 0.000078007 0.000250139 -0.000160654 15 6 0.000120764 -0.000156058 0.000712263 16 1 0.000045822 0.000123289 0.000197063 17 1 0.000330075 -0.000073348 0.000188949 18 1 -0.000007585 0.000026251 0.000266763 19 8 -0.000206427 -0.001727346 -0.000220427 20 1 0.000126500 0.000805447 -0.000140067 21 8 -0.004680760 0.001826291 -0.003911916 22 8 0.002925739 -0.000798922 0.002201302 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680760 RMS 0.001086900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004568150 RMS 0.000721694 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-1.35D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.1041D-01 Trust test= 9.41D-01 RLast= 1.03D-01 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00297 0.00302 0.00347 0.00515 Eigenvalues --- 0.00807 0.01094 0.03310 0.03526 0.04325 Eigenvalues --- 0.04754 0.04863 0.05349 0.05455 0.05530 Eigenvalues --- 0.05569 0.05577 0.05677 0.05924 0.06452 Eigenvalues --- 0.08435 0.08553 0.11343 0.12271 0.12373 Eigenvalues --- 0.13538 0.15920 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16220 0.16599 Eigenvalues --- 0.21871 0.21958 0.22179 0.24728 0.28197 Eigenvalues --- 0.28940 0.29157 0.30074 0.32113 0.33673 Eigenvalues --- 0.33974 0.34071 0.34107 0.34163 0.34226 Eigenvalues --- 0.34269 0.34305 0.34342 0.34364 0.34434 Eigenvalues --- 0.35362 0.36455 0.38802 0.53433 0.57034 RFO step: Lambda=-2.04619758D-04 EMin= 2.30976270D-03 Quartic linear search produced a step of -0.05694. Iteration 1 RMS(Cart)= 0.01245223 RMS(Int)= 0.00006734 Iteration 2 RMS(Cart)= 0.00008692 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06491 0.00006 0.00052 -0.00108 -0.00055 2.06436 R2 2.06056 -0.00008 0.00052 -0.00144 -0.00092 2.05964 R3 2.05892 0.00006 0.00051 -0.00104 -0.00052 2.05839 R4 2.87895 0.00129 0.00129 0.00114 0.00243 2.88138 R5 2.89642 0.00225 0.00151 0.00400 0.00551 2.90193 R6 2.87226 0.00136 0.00126 0.00141 0.00267 2.87493 R7 2.70666 -0.00053 0.00138 -0.00454 -0.00316 2.70350 R8 2.06321 -0.00003 0.00050 -0.00127 -0.00076 2.06245 R9 2.07035 0.00006 0.00053 -0.00110 -0.00056 2.06979 R10 2.87786 0.00113 0.00131 0.00057 0.00188 2.87974 R11 2.06246 -0.00001 0.00055 -0.00132 -0.00077 2.06169 R12 2.06185 -0.00011 0.00052 -0.00154 -0.00102 2.06083 R13 2.84963 0.00147 0.00118 0.00176 0.00294 2.85258 R14 2.05780 0.00017 0.00053 -0.00078 -0.00025 2.05754 R15 2.05989 0.00009 0.00049 -0.00090 -0.00041 2.05947 R16 2.74585 -0.00096 0.00149 -0.00600 -0.00451 2.74133 R17 2.06012 0.00002 0.00050 -0.00112 -0.00062 2.05950 R18 2.05745 -0.00016 0.00047 -0.00154 -0.00108 2.05637 R19 2.05827 0.00003 0.00051 -0.00111 -0.00061 2.05767 R20 1.81148 -0.00010 0.00092 -0.00232 -0.00141 1.81008 R21 2.46525 -0.00326 0.00194 -0.00956 -0.00762 2.45763 A1 1.88084 -0.00017 -0.00024 -0.00064 -0.00088 1.87996 A2 1.89516 -0.00024 -0.00022 -0.00090 -0.00112 1.89403 A3 1.93306 0.00012 0.00023 0.00006 0.00028 1.93334 A4 1.89663 -0.00023 -0.00021 -0.00059 -0.00080 1.89583 A5 1.93580 0.00015 0.00025 0.00028 0.00053 1.93634 A6 1.92118 0.00034 0.00017 0.00170 0.00187 1.92305 A7 1.91231 0.00006 0.00016 -0.00116 -0.00100 1.91132 A8 1.92905 -0.00038 -0.00002 -0.00337 -0.00339 1.92567 A9 1.91383 -0.00007 -0.00013 -0.00118 -0.00131 1.91252 A10 1.95513 0.00022 0.00033 0.00111 0.00144 1.95656 A11 1.91544 -0.00005 -0.00008 0.00147 0.00139 1.91683 A12 1.83668 0.00021 -0.00029 0.00327 0.00297 1.83966 A13 1.90123 -0.00045 0.00005 0.00008 0.00012 1.90135 A14 1.88247 -0.00048 -0.00011 -0.00206 -0.00216 1.88031 A15 1.99379 0.00172 0.00064 0.00704 0.00768 2.00147 A16 1.85757 0.00015 -0.00030 -0.00267 -0.00297 1.85460 A17 1.91946 -0.00046 -0.00008 -0.00015 -0.00025 1.91921 A18 1.90414 -0.00059 -0.00027 -0.00295 -0.00322 1.90091 A19 1.90962 -0.00029 -0.00007 -0.00080 -0.00088 1.90874 A20 1.93329 -0.00009 0.00005 -0.00101 -0.00095 1.93234 A21 1.97489 0.00055 0.00050 0.00163 0.00213 1.97702 A22 1.86555 0.00003 -0.00023 -0.00082 -0.00105 1.86451 A23 1.87853 0.00007 -0.00014 0.00263 0.00249 1.88102 A24 1.89801 -0.00030 -0.00017 -0.00166 -0.00183 1.89618 A25 1.96126 -0.00011 0.00007 -0.00021 -0.00016 1.96110 A26 1.96757 -0.00054 0.00024 -0.00391 -0.00367 1.96389 A27 1.88040 0.00162 0.00026 0.00747 0.00773 1.88813 A28 1.91363 0.00002 -0.00022 -0.00285 -0.00308 1.91055 A29 1.86792 -0.00060 -0.00024 -0.00048 -0.00074 1.86719 A30 1.86759 -0.00037 -0.00014 0.00044 0.00031 1.86790 A31 1.92921 0.00023 0.00025 0.00089 0.00114 1.93035 A32 1.93340 0.00033 0.00017 0.00160 0.00177 1.93517 A33 1.91747 0.00024 0.00010 0.00094 0.00103 1.91850 A34 1.89853 -0.00024 -0.00012 -0.00065 -0.00078 1.89776 A35 1.89919 -0.00026 -0.00018 -0.00123 -0.00141 1.89777 A36 1.88512 -0.00033 -0.00024 -0.00167 -0.00190 1.88322 A37 1.88649 0.00146 0.00068 0.00697 0.00765 1.89414 A38 1.93623 0.00457 0.00083 0.01525 0.01608 1.95231 D1 0.99778 -0.00007 -0.00009 -0.00516 -0.00525 0.99253 D2 -3.12266 -0.00001 0.00043 -0.00684 -0.00641 -3.12907 D3 -1.10554 -0.00001 -0.00001 -0.00551 -0.00552 -1.11105 D4 -1.08983 -0.00003 -0.00010 -0.00457 -0.00467 -1.09450 D5 1.07291 0.00003 0.00042 -0.00625 -0.00584 1.06708 D6 3.09004 0.00003 -0.00002 -0.00492 -0.00494 3.08510 D7 3.09376 -0.00007 -0.00011 -0.00514 -0.00525 3.08851 D8 -1.02668 -0.00001 0.00041 -0.00682 -0.00641 -1.03309 D9 0.99045 -0.00001 -0.00003 -0.00549 -0.00552 0.98493 D10 0.99671 -0.00026 0.00077 -0.00860 -0.00783 0.98888 D11 -1.01270 0.00004 0.00115 -0.00441 -0.00326 -1.01595 D12 -3.13271 0.00001 0.00116 -0.00375 -0.00259 -3.13530 D13 -1.15068 0.00003 0.00045 -0.00423 -0.00378 -1.15446 D14 3.12310 0.00033 0.00084 -0.00004 0.00080 3.12389 D15 1.00308 0.00030 0.00084 0.00062 0.00147 1.00454 D16 3.09904 -0.00033 0.00066 -0.00987 -0.00921 3.08984 D17 1.08963 -0.00003 0.00104 -0.00568 -0.00463 1.08500 D18 -1.03038 -0.00006 0.00105 -0.00502 -0.00397 -1.03435 D19 -1.15698 -0.00006 0.00003 -0.01429 -0.01426 -1.17124 D20 3.02050 -0.00013 -0.00010 -0.01512 -0.01522 3.00528 D21 0.93916 -0.00009 0.00002 -0.01465 -0.01463 0.92454 D22 0.98092 -0.00010 0.00046 -0.01742 -0.01696 0.96396 D23 -1.12478 -0.00017 0.00033 -0.01825 -0.01792 -1.14270 D24 3.07706 -0.00012 0.00045 -0.01778 -0.01733 3.05974 D25 3.06136 0.00009 0.00036 -0.01304 -0.01267 3.04869 D26 0.95566 0.00002 0.00023 -0.01386 -0.01363 0.94203 D27 -1.12568 0.00007 0.00036 -0.01339 -0.01304 -1.13872 D28 0.86724 0.00021 -0.00038 0.00932 0.00894 0.87618 D29 -1.23417 0.00020 -0.00045 0.01057 0.01012 -1.22405 D30 2.94229 -0.00015 -0.00064 0.00658 0.00594 2.94823 D31 0.87014 -0.00024 -0.00027 -0.01315 -0.01342 0.85672 D32 -1.18212 -0.00005 0.00002 -0.01105 -0.01104 -1.19316 D33 2.96453 0.00001 -0.00016 -0.00931 -0.00947 2.95506 D34 3.01403 0.00006 0.00020 -0.00807 -0.00787 3.00617 D35 0.96177 0.00025 0.00049 -0.00597 -0.00548 0.95628 D36 -1.17477 0.00031 0.00031 -0.00423 -0.00392 -1.17868 D37 -1.23789 -0.00036 -0.00036 -0.01308 -0.01343 -1.25132 D38 2.99303 -0.00016 -0.00007 -0.01098 -0.01105 2.98199 D39 0.85650 -0.00010 -0.00025 -0.00924 -0.00948 0.84702 D40 -3.09331 0.00024 0.00003 0.00256 0.00259 -3.09072 D41 -0.92015 -0.00025 -0.00002 -0.00451 -0.00452 -0.92468 D42 1.13649 0.00001 0.00013 -0.00145 -0.00133 1.13516 D43 -0.98124 0.00028 0.00017 0.00439 0.00456 -0.97669 D44 1.19191 -0.00021 0.00012 -0.00268 -0.00256 1.18936 D45 -3.03463 0.00005 0.00026 0.00038 0.00064 -3.03399 D46 1.03381 0.00020 -0.00025 0.00395 0.00370 1.03751 D47 -3.07622 -0.00029 -0.00030 -0.00312 -0.00342 -3.07963 D48 -1.01958 -0.00003 -0.00016 -0.00005 -0.00022 -1.01980 D49 -3.08916 0.00016 -0.00040 0.00579 0.00539 -3.08377 D50 1.08120 -0.00027 -0.00049 0.00221 0.00171 1.08291 D51 -0.96903 0.00020 -0.00005 0.00554 0.00550 -0.96353 Item Value Threshold Converged? Maximum Force 0.004568 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.061462 0.001800 NO RMS Displacement 0.012434 0.001200 NO Predicted change in Energy=-1.069044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.324999 -1.646175 -1.421938 2 6 0 2.531650 -1.359853 -0.388170 3 1 0 2.248353 -2.196317 0.250566 4 1 0 3.602432 -1.189545 -0.283773 5 6 0 1.759431 -0.100298 -0.011222 6 6 0 0.258224 -0.332457 -0.236299 7 1 0 -0.056316 -1.202691 0.342419 8 1 0 0.115754 -0.596798 -1.289616 9 6 0 -0.627314 0.862003 0.097375 10 1 0 -0.222268 1.756571 -0.377987 11 1 0 -0.632588 1.050151 1.171552 12 6 0 -2.052922 0.696816 -0.370601 13 1 0 -2.659557 1.578441 -0.170030 14 1 0 -2.118330 0.443984 -1.428675 15 6 0 2.068028 0.299333 1.423895 16 1 0 1.674070 -0.439992 2.120996 17 1 0 1.632166 1.268329 1.658874 18 1 0 3.145165 0.373807 1.564852 19 8 0 2.206947 0.995071 -0.815332 20 1 0 2.195270 0.723161 -1.733705 21 8 0 -2.646708 -0.402655 0.366262 22 8 0 -3.859407 -0.653026 -0.031270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092411 0.000000 3 H 1.762329 1.089914 0.000000 4 H 1.770810 1.089255 1.769926 0.000000 5 C 2.167884 1.524759 2.168150 2.158100 0.000000 6 C 2.720873 2.499414 2.769770 3.452619 1.535636 7 H 2.996714 2.693702 2.511420 3.711971 2.153432 8 H 2.449380 2.689128 3.078733 3.676954 2.140671 9 C 4.161180 3.892486 4.200744 4.716447 2.575726 10 H 4.376880 4.158878 4.703655 4.828747 2.740366 11 H 4.769034 4.272383 4.437070 5.006955 2.905898 12 C 5.075540 5.024789 5.220828 5.962292 3.911340 13 H 6.067225 5.969069 6.205907 6.847422 4.729782 14 H 4.910395 5.094977 5.372053 6.058575 4.164426 15 C 3.456849 2.500285 2.763601 2.736290 1.521348 16 H 3.798811 2.806688 2.629256 3.172274 2.160794 17 H 4.297180 3.450623 3.790355 3.700942 2.162998 18 H 3.697826 2.682587 3.022773 2.463854 2.151522 19 O 2.712580 2.415278 3.364939 2.646220 1.430629 20 H 2.393278 2.502511 3.530368 2.782238 1.958312 21 O 5.427879 5.319849 5.214617 6.331942 4.432604 22 O 6.416166 6.439922 6.306023 7.485363 5.645994 6 7 8 9 10 6 C 0.000000 7 H 1.091402 0.000000 8 H 1.095285 1.749358 0.000000 9 C 1.523893 2.156165 2.145691 0.000000 10 H 2.148252 3.050206 2.546305 1.091001 0.000000 11 H 2.164993 2.468774 3.054472 1.090543 1.751702 12 C 2.533543 2.846570 2.687226 1.509519 2.115285 13 H 3.488462 3.843717 3.699661 2.171359 2.452621 14 H 2.769951 3.178083 2.468541 2.174097 2.534143 15 C 2.535901 2.817536 3.460861 3.056325 3.258186 16 H 2.751912 2.596012 3.753026 3.329654 3.829608 17 H 2.835827 3.269552 3.804181 2.776442 2.797518 18 H 3.475253 3.772157 4.274037 4.077183 4.126289 19 O 2.427989 3.360492 2.670595 2.980566 2.583067 20 H 2.666214 3.617850 2.502777 3.367360 2.958107 21 O 2.967598 2.711228 3.226581 2.397835 3.330777 22 O 4.135177 3.860736 4.169953 3.571875 4.376660 11 12 13 14 15 11 H 0.000000 12 C 2.126130 0.000000 13 H 2.487475 1.088805 0.000000 14 H 3.055494 1.089827 1.778794 0.000000 15 C 2.814380 4.512255 5.150415 5.067906 0.000000 16 H 2.905622 4.625025 5.301244 5.269143 1.089842 17 H 2.326843 4.245618 4.675462 4.927344 1.088184 18 H 3.857920 5.556116 6.177034 6.055618 1.088870 19 O 3.466079 4.293393 4.943641 4.403170 2.348933 20 H 4.067459 4.461601 5.171647 4.333374 3.188456 21 O 2.610712 1.450651 2.052442 2.053724 4.882634 22 O 3.841868 2.280484 2.537389 2.487473 6.177296 16 17 18 19 20 16 H 0.000000 17 H 1.770219 0.000000 18 H 1.770787 1.760163 0.000000 19 O 3.311403 2.554748 2.632774 0.000000 20 H 4.059962 3.481937 3.450337 0.957852 0.000000 21 O 4.663647 4.771981 5.965342 5.187270 5.396488 22 O 5.941128 6.058512 7.257136 6.334953 6.438268 21 22 21 O 0.000000 22 O 1.300522 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.312236 1.685542 -1.377794 2 6 0 -2.521277 1.373022 -0.352126 3 1 0 -2.237091 2.191979 0.308527 4 1 0 -3.592626 1.202613 -0.253896 5 6 0 -1.752631 0.102290 -0.006708 6 6 0 -0.250513 0.336632 -0.223284 7 1 0 0.065095 1.190828 0.378297 8 1 0 -0.105672 0.627837 -1.269166 9 6 0 0.631675 -0.868175 0.080744 10 1 0 0.225333 -1.749160 -0.418291 11 1 0 0.634721 -1.084106 1.149691 12 6 0 2.058443 -0.694310 -0.380506 13 1 0 2.662681 -1.582276 -0.201877 14 1 0 2.126203 -0.414302 -1.431566 15 6 0 -2.064551 -0.333659 1.417073 16 1 0 -1.670028 0.386417 2.133731 17 1 0 -1.631346 -1.309452 1.627560 18 1 0 -3.142092 -0.409198 1.554325 19 8 0 -2.201364 -0.970809 -0.839652 20 1 0 -2.187523 -0.675221 -1.750650 21 8 0 2.653568 0.384284 0.385555 22 8 0 3.867509 0.641986 -0.003409 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4561268 0.6588996 0.6396194 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.3768856499 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 482.3625486923 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r084-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006222 0.000623 0.000447 Ang= -0.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046180981 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003983 -0.000119570 -0.000243915 2 6 -0.000056296 -0.000412266 0.000007599 3 1 0.000001171 -0.000261314 0.000125259 4 1 0.000198312 0.000075922 0.000011799 5 6 0.000248415 0.000737039 -0.000577673 6 6 -0.000068911 -0.000121177 0.000088474 7 1 -0.000050760 -0.000217592 0.000107437 8 1 0.000013004 -0.000150039 -0.000323939 9 6 0.000078685 -0.000170606 0.000199314 10 1 -0.000083452 0.000246045 -0.000159875 11 1 0.000150919 0.000121699 0.000425508 12 6 -0.000490582 -0.000735675 0.000308695 13 1 -0.000121661 0.000455566 -0.000082917 14 1 -0.000045612 0.000122318 -0.000505242 15 6 -0.000143036 0.000011023 0.000005007 16 1 -0.000069626 -0.000146227 0.000126896 17 1 -0.000206447 0.000316579 0.000064959 18 1 0.000264047 0.000040345 0.000125414 19 8 -0.000150056 -0.000066558 0.000837461 20 1 -0.000074550 -0.000046933 -0.000544336 21 8 0.000049946 0.000072481 0.000006084 22 8 0.000560472 0.000248939 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837461 RMS 0.000275515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687732 RMS 0.000205044 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.87D-05 DEPred=-1.07D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 5.2205D-01 2.0171D-01 Trust test= 9.24D-01 RLast= 6.72D-02 DXMaxT set to 3.10D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00295 0.00305 0.00351 0.00515 Eigenvalues --- 0.00803 0.01076 0.03276 0.03530 0.04300 Eigenvalues --- 0.04759 0.04856 0.05300 0.05360 0.05526 Eigenvalues --- 0.05557 0.05564 0.05665 0.05994 0.06560 Eigenvalues --- 0.08463 0.08636 0.11367 0.12333 0.12431 Eigenvalues --- 0.13588 0.15758 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16154 0.16605 Eigenvalues --- 0.21932 0.21965 0.22799 0.26644 0.28530 Eigenvalues --- 0.29124 0.29310 0.29717 0.31126 0.33663 Eigenvalues --- 0.33968 0.34071 0.34108 0.34169 0.34225 Eigenvalues --- 0.34277 0.34326 0.34344 0.34374 0.34427 Eigenvalues --- 0.35453 0.37030 0.39149 0.53702 0.54930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.72079010D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93439 0.06561 Iteration 1 RMS(Cart)= 0.00400004 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06436 0.00026 0.00004 0.00062 0.00065 2.06501 R2 2.05964 0.00027 0.00006 0.00059 0.00065 2.06028 R3 2.05839 0.00021 0.00003 0.00047 0.00050 2.05889 R4 2.88138 0.00069 -0.00016 0.00255 0.00239 2.88377 R5 2.90193 0.00002 -0.00036 0.00088 0.00052 2.90246 R6 2.87493 0.00033 -0.00018 0.00143 0.00126 2.87619 R7 2.70350 -0.00032 0.00021 -0.00130 -0.00109 2.70240 R8 2.06245 0.00025 0.00005 0.00053 0.00058 2.06304 R9 2.06979 0.00035 0.00004 0.00085 0.00089 2.07068 R10 2.87974 0.00027 -0.00012 0.00111 0.00099 2.88073 R11 2.06169 0.00024 0.00005 0.00052 0.00057 2.06226 R12 2.06083 0.00044 0.00007 0.00102 0.00109 2.06191 R13 2.85258 0.00011 -0.00019 0.00077 0.00058 2.85316 R14 2.05754 0.00042 0.00002 0.00108 0.00110 2.05864 R15 2.05947 0.00047 0.00003 0.00118 0.00121 2.06068 R16 2.74133 -0.00049 0.00030 -0.00201 -0.00171 2.73962 R17 2.05950 0.00020 0.00004 0.00044 0.00048 2.05999 R18 2.05637 0.00038 0.00007 0.00084 0.00091 2.05728 R19 2.05767 0.00028 0.00004 0.00065 0.00069 2.05835 R20 1.81008 0.00054 0.00009 0.00068 0.00077 1.81085 R21 2.45763 -0.00057 0.00050 -0.00211 -0.00161 2.45602 A1 1.87996 -0.00008 0.00006 -0.00029 -0.00024 1.87972 A2 1.89403 -0.00002 0.00007 -0.00052 -0.00044 1.89359 A3 1.93334 0.00009 -0.00002 0.00060 0.00058 1.93392 A4 1.89583 -0.00003 0.00005 -0.00034 -0.00029 1.89554 A5 1.93634 0.00014 -0.00004 0.00099 0.00096 1.93729 A6 1.92305 -0.00010 -0.00012 -0.00048 -0.00060 1.92245 A7 1.91132 0.00000 0.00007 0.00009 0.00016 1.91148 A8 1.92567 0.00017 0.00022 0.00066 0.00088 1.92655 A9 1.91252 0.00010 0.00009 0.00196 0.00205 1.91456 A10 1.95656 -0.00022 -0.00009 -0.00227 -0.00236 1.95420 A11 1.91683 0.00002 -0.00009 -0.00011 -0.00020 1.91663 A12 1.83966 -0.00006 -0.00020 -0.00026 -0.00046 1.83920 A13 1.90135 0.00016 -0.00001 0.00003 0.00003 1.90137 A14 1.88031 0.00014 0.00014 0.00028 0.00042 1.88074 A15 2.00147 -0.00058 -0.00050 -0.00146 -0.00196 1.99951 A16 1.85460 -0.00011 0.00019 -0.00029 -0.00010 1.85450 A17 1.91921 0.00018 0.00002 0.00040 0.00042 1.91962 A18 1.90091 0.00024 0.00021 0.00111 0.00132 1.90223 A19 1.90874 0.00012 0.00006 0.00036 0.00042 1.90916 A20 1.93234 -0.00008 0.00006 -0.00021 -0.00015 1.93219 A21 1.97702 0.00001 -0.00014 0.00043 0.00029 1.97732 A22 1.86451 -0.00001 0.00007 -0.00044 -0.00037 1.86414 A23 1.88102 -0.00017 -0.00016 -0.00141 -0.00158 1.87945 A24 1.89618 0.00013 0.00012 0.00118 0.00130 1.89748 A25 1.96110 0.00000 0.00001 -0.00060 -0.00059 1.96051 A26 1.96389 0.00008 0.00024 -0.00048 -0.00024 1.96365 A27 1.88813 -0.00047 -0.00051 -0.00049 -0.00099 1.88714 A28 1.91055 -0.00012 0.00020 -0.00171 -0.00151 1.90904 A29 1.86719 0.00028 0.00005 0.00171 0.00176 1.86894 A30 1.86790 0.00025 -0.00002 0.00185 0.00183 1.86974 A31 1.93035 -0.00003 -0.00007 -0.00011 -0.00018 1.93017 A32 1.93517 -0.00007 -0.00012 -0.00023 -0.00035 1.93482 A33 1.91850 0.00016 -0.00007 0.00125 0.00118 1.91968 A34 1.89776 0.00001 0.00005 -0.00039 -0.00034 1.89742 A35 1.89777 -0.00005 0.00009 -0.00037 -0.00028 1.89750 A36 1.88322 -0.00002 0.00012 -0.00017 -0.00005 1.88317 A37 1.89414 0.00014 -0.00050 0.00202 0.00152 1.89566 A38 1.95231 -0.00055 -0.00105 0.00047 -0.00059 1.95172 D1 0.99253 0.00010 0.00034 -0.00154 -0.00119 0.99134 D2 -3.12907 -0.00006 0.00042 -0.00389 -0.00347 -3.13254 D3 -1.11105 0.00002 0.00036 -0.00268 -0.00232 -1.11337 D4 -1.09450 0.00006 0.00031 -0.00221 -0.00190 -1.09641 D5 1.06708 -0.00011 0.00038 -0.00456 -0.00418 1.06290 D6 3.08510 -0.00003 0.00032 -0.00335 -0.00303 3.08207 D7 3.08851 0.00007 0.00034 -0.00211 -0.00176 3.08675 D8 -1.03309 -0.00010 0.00042 -0.00446 -0.00404 -1.03713 D9 0.98493 -0.00002 0.00036 -0.00325 -0.00289 0.98204 D10 0.98888 0.00000 0.00051 -0.00419 -0.00367 0.98521 D11 -1.01595 -0.00003 0.00021 -0.00401 -0.00380 -1.01975 D12 -3.13530 -0.00006 0.00017 -0.00468 -0.00451 -3.13981 D13 -1.15446 -0.00006 0.00025 -0.00355 -0.00330 -1.15776 D14 3.12389 -0.00009 -0.00005 -0.00337 -0.00342 3.12047 D15 1.00454 -0.00012 -0.00010 -0.00404 -0.00414 1.00041 D16 3.08984 0.00013 0.00060 -0.00178 -0.00117 3.08866 D17 1.08500 0.00010 0.00030 -0.00160 -0.00130 1.08370 D18 -1.03435 0.00007 0.00026 -0.00227 -0.00201 -1.03636 D19 -1.17124 0.00005 0.00094 0.00157 0.00250 -1.16874 D20 3.00528 0.00010 0.00100 0.00228 0.00328 3.00857 D21 0.92454 0.00007 0.00096 0.00184 0.00280 0.92734 D22 0.96396 0.00002 0.00111 0.00058 0.00169 0.96565 D23 -1.14270 0.00007 0.00118 0.00130 0.00247 -1.14023 D24 3.05974 0.00004 0.00114 0.00086 0.00199 3.06173 D25 3.04869 -0.00011 0.00083 -0.00095 -0.00012 3.04857 D26 0.94203 -0.00006 0.00089 -0.00023 0.00066 0.94270 D27 -1.13872 -0.00009 0.00086 -0.00067 0.00019 -1.13853 D28 0.87618 0.00001 -0.00059 0.00606 0.00547 0.88165 D29 -1.22405 -0.00006 -0.00066 0.00478 0.00412 -1.21993 D30 2.94823 0.00022 -0.00039 0.00769 0.00730 2.95554 D31 0.85672 0.00007 0.00088 0.00322 0.00410 0.86082 D32 -1.19316 0.00007 0.00072 0.00366 0.00438 -1.18878 D33 2.95506 -0.00005 0.00062 0.00196 0.00259 2.95764 D34 3.00617 -0.00001 0.00052 0.00251 0.00303 3.00920 D35 0.95628 -0.00001 0.00036 0.00295 0.00331 0.95960 D36 -1.17868 -0.00013 0.00026 0.00126 0.00151 -1.17717 D37 -1.25132 0.00010 0.00088 0.00302 0.00390 -1.24742 D38 2.98199 0.00010 0.00072 0.00346 0.00418 2.98617 D39 0.84702 -0.00002 0.00062 0.00176 0.00238 0.84940 D40 -3.09072 0.00003 -0.00017 0.00153 0.00136 -3.08937 D41 -0.92468 -0.00007 0.00030 -0.00160 -0.00131 -0.92598 D42 1.13516 -0.00001 0.00009 0.00009 0.00017 1.13534 D43 -0.97669 0.00007 -0.00030 0.00127 0.00097 -0.97571 D44 1.18936 -0.00003 0.00017 -0.00185 -0.00169 1.18767 D45 -3.03399 0.00003 -0.00004 -0.00017 -0.00021 -3.03420 D46 1.03751 0.00003 -0.00024 0.00063 0.00038 1.03789 D47 -3.07963 -0.00006 0.00022 -0.00250 -0.00228 -3.08191 D48 -1.01980 -0.00001 0.00001 -0.00081 -0.00080 -1.02060 D49 -3.08377 0.00000 -0.00035 0.00401 0.00366 -3.08012 D50 1.08291 0.00010 -0.00011 0.00402 0.00391 1.08682 D51 -0.96353 -0.00002 -0.00036 0.00422 0.00386 -0.95968 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.016201 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-9.821468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.327694 -1.651553 -1.420836 2 6 0 2.533501 -1.362215 -0.387374 3 1 0 2.251438 -2.198058 0.253302 4 1 0 3.604335 -1.190357 -0.283292 5 6 0 1.759933 -0.101113 -0.013255 6 6 0 0.258753 -0.333695 -0.239958 7 1 0 -0.055864 -1.205470 0.336979 8 1 0 0.116689 -0.596087 -1.294305 9 6 0 -0.625685 0.861224 0.097367 10 1 0 -0.222168 1.756447 -0.378754 11 1 0 -0.627107 1.048917 1.172219 12 6 0 -2.052737 0.697935 -0.367855 13 1 0 -2.657653 1.581047 -0.165483 14 1 0 -2.120483 0.447899 -1.427104 15 6 0 2.063340 0.300343 1.423165 16 1 0 1.668725 -0.439677 2.119558 17 1 0 1.623593 1.268608 1.656139 18 1 0 3.140029 0.377971 1.568586 19 8 0 2.207343 0.994657 -0.815848 20 1 0 2.193507 0.725848 -1.735527 21 8 0 -2.644328 -0.401497 0.369049 22 8 0 -3.855775 -0.653315 -0.028601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092757 0.000000 3 H 1.762731 1.090256 0.000000 4 H 1.771023 1.089520 1.770233 0.000000 5 C 2.169678 1.526025 2.170209 2.158979 0.000000 6 C 2.722451 2.500813 2.773076 3.453790 1.535913 7 H 2.995038 2.693338 2.513141 3.712415 2.153924 8 H 2.453275 2.692667 3.085216 3.679535 2.141573 9 C 4.164305 3.893470 4.202542 4.716667 2.574781 10 H 4.382031 4.161711 4.707052 4.830620 2.740957 11 H 4.769415 4.270285 4.435457 5.003795 2.902736 12 C 5.081047 5.027741 5.224800 5.964500 3.911607 13 H 6.072832 5.971608 6.209363 6.848872 4.729471 14 H 4.918741 5.100698 5.379456 6.063475 4.166294 15 C 3.459497 2.502639 2.765134 2.740227 1.522013 16 H 3.799641 2.807779 2.629519 3.175499 2.161443 17 H 4.300102 3.453275 3.792086 3.705569 2.163701 18 H 3.703444 2.687360 3.025804 2.470766 2.153232 19 O 2.717154 2.417606 3.367262 2.647543 1.430050 20 H 2.401890 2.508610 3.536669 2.787698 1.959100 21 O 5.430224 5.320251 5.216278 6.331954 4.431016 22 O 6.416392 6.438486 6.305851 7.483751 5.642813 6 7 8 9 10 6 C 0.000000 7 H 1.091711 0.000000 8 H 1.095755 1.749917 0.000000 9 C 1.524417 2.157159 2.147469 0.000000 10 H 2.149242 3.051702 2.547052 1.091303 0.000000 11 H 2.165781 2.471074 3.056634 1.091117 1.752168 12 C 2.534483 2.847322 2.690578 1.509825 2.114604 13 H 3.489585 3.845315 3.702853 2.171665 2.451089 14 H 2.771456 3.179350 2.472343 2.174689 2.532773 15 C 2.534663 2.817499 3.460878 3.050112 3.254335 16 H 2.750740 2.595811 3.753364 3.323540 3.826225 17 H 2.832904 3.268306 3.801706 2.766764 2.790271 18 H 3.475493 3.773311 4.276156 4.071684 4.122705 19 O 2.427585 3.360309 2.670247 2.979566 2.583389 20 H 2.665076 3.617312 2.501072 3.365363 2.956088 21 O 2.967047 2.710636 3.229215 2.396497 3.329083 22 O 4.132333 3.857181 4.169623 3.569760 4.374090 11 12 13 14 15 11 H 0.000000 12 C 2.127777 0.000000 13 H 2.489121 1.089387 0.000000 14 H 3.057429 1.090466 1.778838 0.000000 15 C 2.803898 4.506431 5.143129 5.064601 0.000000 16 H 2.895550 4.618513 5.293608 5.265425 1.090099 17 H 2.312595 4.235283 4.663152 4.919152 1.088665 18 H 3.846893 5.551306 6.169886 6.054092 1.089234 19 O 3.462581 4.293835 4.943178 4.404845 2.348613 20 H 4.063893 4.461154 5.170121 4.333924 3.189880 21 O 2.611122 1.449745 2.053383 2.054764 4.875026 22 O 3.842377 2.278579 2.539018 2.485905 6.168713 16 17 18 19 20 16 H 0.000000 17 H 1.770602 0.000000 18 H 1.771116 1.760817 0.000000 19 O 3.311198 2.554708 2.633577 0.000000 20 H 4.061469 3.481780 3.454574 0.958259 0.000000 21 O 4.654908 4.760357 5.958627 5.185744 5.394887 22 O 5.931301 6.046124 7.249540 6.332218 6.435022 21 22 21 O 0.000000 22 O 1.299670 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.316168 1.690855 -1.373553 2 6 0 -2.523399 1.374383 -0.348361 3 1 0 -2.240276 2.192246 0.314662 4 1 0 -3.594648 1.201878 -0.249759 5 6 0 -1.752564 0.102231 -0.007491 6 6 0 -0.250751 0.337882 -0.226706 7 1 0 0.065050 1.193307 0.373588 8 1 0 -0.107297 0.628100 -1.273546 9 6 0 0.631111 -0.867341 0.079242 10 1 0 0.226281 -1.748729 -0.420969 11 1 0 0.631269 -1.083713 1.148691 12 6 0 2.058865 -0.694436 -0.380319 13 1 0 2.661917 -1.583814 -0.201158 14 1 0 2.127982 -0.416294 -1.432448 15 6 0 -2.057950 -0.336905 1.417439 16 1 0 -1.662504 0.383461 2.133686 17 1 0 -1.620255 -1.311905 1.624783 18 1 0 -3.134907 -0.416308 1.559880 19 8 0 -2.201397 -0.970816 -0.839454 20 1 0 -2.186272 -0.677537 -1.751605 21 8 0 2.651940 0.383749 0.386192 22 8 0 3.864202 0.643763 -0.003623 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4527139 0.6595726 0.6401540 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.4132258406 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 482.3988841495 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r084-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000572 -0.000233 -0.000189 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046190435 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014565 0.000031943 -0.000035998 2 6 -0.000055289 0.000027280 0.000009586 3 1 -0.000026846 0.000012397 0.000041504 4 1 0.000049830 0.000048580 0.000012646 5 6 0.000044354 0.000243747 -0.000162510 6 6 -0.000086277 -0.000082041 0.000037413 7 1 -0.000024064 -0.000018476 0.000021870 8 1 -0.000007138 -0.000005557 -0.000040678 9 6 0.000045651 -0.000035943 0.000017673 10 1 0.000003555 0.000050992 -0.000032117 11 1 -0.000016775 -0.000016319 -0.000006121 12 6 -0.000064420 -0.000231159 0.000079800 13 1 -0.000012407 0.000088651 -0.000006326 14 1 -0.000028103 0.000030506 -0.000062530 15 6 0.000038949 -0.000014776 -0.000002263 16 1 -0.000011908 -0.000045428 0.000013406 17 1 0.000014014 0.000022661 -0.000029569 18 1 0.000049207 -0.000008490 0.000007637 19 8 0.000098170 -0.000138636 0.000290374 20 1 -0.000087988 -0.000056990 -0.000110934 21 8 0.000461682 0.000173346 0.000119000 22 8 -0.000369633 -0.000076288 -0.000161863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461682 RMS 0.000108489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408616 RMS 0.000060408 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.45D-06 DEPred=-9.82D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.2205D-01 6.9255D-02 Trust test= 9.63D-01 RLast= 2.31D-02 DXMaxT set to 3.10D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00294 0.00309 0.00353 0.00515 Eigenvalues --- 0.00770 0.00997 0.03294 0.03527 0.04279 Eigenvalues --- 0.04760 0.04865 0.05253 0.05307 0.05517 Eigenvalues --- 0.05562 0.05565 0.05658 0.06013 0.07031 Eigenvalues --- 0.08460 0.08639 0.11341 0.12294 0.12416 Eigenvalues --- 0.13584 0.15841 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16134 0.16423 0.16694 Eigenvalues --- 0.21942 0.21998 0.22925 0.26561 0.28118 Eigenvalues --- 0.29149 0.29345 0.30262 0.30521 0.33613 Eigenvalues --- 0.33864 0.33990 0.34074 0.34164 0.34220 Eigenvalues --- 0.34260 0.34286 0.34339 0.34367 0.34384 Eigenvalues --- 0.34902 0.36801 0.38863 0.53629 0.59355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.57699917D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96930 0.03233 -0.00163 Iteration 1 RMS(Cart)= 0.00298397 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06501 0.00003 -0.00002 0.00018 0.00016 2.06517 R2 2.06028 0.00002 -0.00002 0.00016 0.00014 2.06042 R3 2.05889 0.00006 -0.00002 0.00023 0.00022 2.05911 R4 2.88377 -0.00013 -0.00007 -0.00005 -0.00012 2.88365 R5 2.90246 0.00012 -0.00001 0.00048 0.00047 2.90293 R6 2.87619 0.00000 -0.00003 0.00018 0.00014 2.87633 R7 2.70240 -0.00025 0.00003 -0.00084 -0.00081 2.70159 R8 2.06304 0.00003 -0.00002 0.00018 0.00016 2.06320 R9 2.07068 0.00004 -0.00003 0.00025 0.00023 2.07090 R10 2.88073 -0.00003 -0.00003 0.00003 0.00000 2.88073 R11 2.06226 0.00006 -0.00002 0.00024 0.00022 2.06249 R12 2.06191 -0.00001 -0.00003 0.00014 0.00011 2.06202 R13 2.85316 0.00002 -0.00001 0.00015 0.00014 2.85330 R14 2.05864 0.00008 -0.00003 0.00039 0.00036 2.05900 R15 2.06068 0.00006 -0.00004 0.00035 0.00031 2.06099 R16 2.73962 -0.00013 0.00005 -0.00070 -0.00065 2.73897 R17 2.05999 0.00004 -0.00002 0.00019 0.00017 2.06016 R18 2.05728 0.00001 -0.00003 0.00016 0.00013 2.05741 R19 2.05835 0.00005 -0.00002 0.00024 0.00022 2.05857 R20 1.81085 0.00012 -0.00003 0.00033 0.00030 1.81115 R21 2.45602 0.00041 0.00004 0.00030 0.00033 2.45635 A1 1.87972 0.00005 0.00001 0.00035 0.00035 1.88007 A2 1.89359 0.00003 0.00001 0.00007 0.00009 1.89368 A3 1.93392 -0.00003 -0.00002 -0.00009 -0.00011 1.93381 A4 1.89554 0.00004 0.00001 0.00018 0.00019 1.89573 A5 1.93729 -0.00004 -0.00003 -0.00008 -0.00011 1.93718 A6 1.92245 -0.00004 0.00002 -0.00040 -0.00038 1.92207 A7 1.91148 -0.00005 -0.00001 -0.00041 -0.00041 1.91106 A8 1.92655 -0.00004 -0.00003 -0.00034 -0.00038 1.92617 A9 1.91456 0.00000 -0.00007 -0.00007 -0.00013 1.91443 A10 1.95420 0.00009 0.00007 0.00038 0.00046 1.95466 A11 1.91663 0.00003 0.00001 0.00051 0.00052 1.91715 A12 1.83920 -0.00002 0.00002 -0.00006 -0.00004 1.83916 A13 1.90137 0.00000 0.00000 0.00032 0.00031 1.90169 A14 1.88074 -0.00002 -0.00002 -0.00023 -0.00025 1.88049 A15 1.99951 0.00005 0.00007 -0.00009 -0.00001 1.99950 A16 1.85450 0.00001 0.00000 -0.00003 -0.00003 1.85447 A17 1.91962 -0.00001 -0.00001 0.00021 0.00020 1.91982 A18 1.90223 -0.00003 -0.00005 -0.00018 -0.00023 1.90200 A19 1.90916 0.00002 -0.00001 0.00024 0.00022 1.90939 A20 1.93219 0.00001 0.00000 0.00001 0.00001 1.93220 A21 1.97732 -0.00003 -0.00001 -0.00013 -0.00014 1.97718 A22 1.86414 0.00000 0.00001 0.00010 0.00011 1.86425 A23 1.87945 -0.00001 0.00005 -0.00041 -0.00036 1.87908 A24 1.89748 0.00001 -0.00004 0.00019 0.00015 1.89764 A25 1.96051 -0.00002 0.00002 -0.00036 -0.00034 1.96017 A26 1.96365 0.00002 0.00000 0.00005 0.00005 1.96370 A27 1.88714 -0.00003 0.00004 -0.00020 -0.00016 1.88698 A28 1.90904 -0.00002 0.00004 -0.00056 -0.00052 1.90852 A29 1.86894 0.00004 -0.00006 0.00061 0.00055 1.86950 A30 1.86974 0.00002 -0.00006 0.00054 0.00049 1.87022 A31 1.93017 -0.00002 0.00001 -0.00011 -0.00010 1.93007 A32 1.93482 -0.00003 0.00001 -0.00020 -0.00019 1.93463 A33 1.91968 0.00000 -0.00003 0.00016 0.00012 1.91980 A34 1.89742 0.00003 0.00001 0.00024 0.00025 1.89766 A35 1.89750 0.00000 0.00001 -0.00007 -0.00006 1.89744 A36 1.88317 0.00001 0.00000 -0.00001 -0.00001 1.88316 A37 1.89566 -0.00009 -0.00003 -0.00030 -0.00033 1.89533 A38 1.95172 -0.00007 0.00004 -0.00032 -0.00028 1.95145 D1 0.99134 -0.00001 0.00003 -0.00008 -0.00005 0.99128 D2 -3.13254 0.00004 0.00010 -0.00011 -0.00001 -3.13256 D3 -1.11337 -0.00001 0.00006 -0.00042 -0.00035 -1.11373 D4 -1.09641 -0.00002 0.00005 -0.00040 -0.00035 -1.09676 D5 1.06290 0.00003 0.00012 -0.00043 -0.00031 1.06259 D6 3.08207 -0.00002 0.00008 -0.00074 -0.00065 3.08142 D7 3.08675 -0.00002 0.00005 -0.00031 -0.00026 3.08649 D8 -1.03713 0.00003 0.00011 -0.00034 -0.00022 -1.03735 D9 0.98204 -0.00002 0.00008 -0.00064 -0.00056 0.98148 D10 0.98521 0.00000 0.00010 0.00395 0.00405 0.98926 D11 -1.01975 0.00000 0.00011 0.00395 0.00406 -1.01569 D12 -3.13981 0.00002 0.00013 0.00441 0.00455 -3.13526 D13 -1.15776 0.00003 0.00010 0.00442 0.00452 -1.15324 D14 3.12047 0.00003 0.00011 0.00442 0.00452 3.12499 D15 1.00041 0.00005 0.00013 0.00488 0.00501 1.00542 D16 3.08866 -0.00001 0.00002 0.00394 0.00396 3.09262 D17 1.08370 -0.00002 0.00003 0.00393 0.00397 1.08767 D18 -1.03636 0.00000 0.00006 0.00440 0.00445 -1.03191 D19 -1.16874 0.00000 -0.00010 -0.00151 -0.00161 -1.17036 D20 3.00857 -0.00001 -0.00013 -0.00161 -0.00173 3.00683 D21 0.92734 -0.00001 -0.00011 -0.00156 -0.00167 0.92567 D22 0.96565 -0.00004 -0.00008 -0.00201 -0.00209 0.96355 D23 -1.14023 -0.00005 -0.00011 -0.00211 -0.00221 -1.14244 D24 3.06173 -0.00004 -0.00009 -0.00206 -0.00215 3.05957 D25 3.04857 0.00004 -0.00002 -0.00123 -0.00124 3.04733 D26 0.94270 0.00002 -0.00004 -0.00132 -0.00136 0.94133 D27 -1.13853 0.00003 -0.00003 -0.00128 -0.00130 -1.13983 D28 0.88165 0.00004 -0.00015 0.00477 0.00462 0.88626 D29 -1.21993 0.00009 -0.00011 0.00499 0.00488 -1.21505 D30 2.95554 -0.00001 -0.00021 0.00430 0.00408 2.95962 D31 0.86082 -0.00001 -0.00015 -0.00139 -0.00154 0.85928 D32 -1.18878 -0.00003 -0.00015 -0.00167 -0.00182 -1.19060 D33 2.95764 -0.00002 -0.00009 -0.00184 -0.00193 2.95571 D34 3.00920 0.00002 -0.00011 -0.00088 -0.00098 3.00821 D35 0.95960 0.00000 -0.00011 -0.00115 -0.00126 0.95833 D36 -1.17717 0.00000 -0.00005 -0.00132 -0.00137 -1.17854 D37 -1.24742 0.00001 -0.00014 -0.00090 -0.00104 -1.24846 D38 2.98617 -0.00001 -0.00015 -0.00118 -0.00132 2.98484 D39 0.84940 -0.00001 -0.00009 -0.00134 -0.00143 0.84797 D40 -3.08937 0.00001 -0.00004 0.00021 0.00017 -3.08919 D41 -0.92598 -0.00002 0.00003 -0.00077 -0.00074 -0.92672 D42 1.13534 0.00000 -0.00001 -0.00020 -0.00021 1.13513 D43 -0.97571 0.00001 -0.00002 0.00014 0.00012 -0.97559 D44 1.18767 -0.00001 0.00005 -0.00084 -0.00079 1.18688 D45 -3.03420 0.00000 0.00001 -0.00027 -0.00026 -3.03446 D46 1.03789 0.00001 -0.00001 0.00015 0.00014 1.03803 D47 -3.08191 -0.00001 0.00006 -0.00083 -0.00077 -3.08268 D48 -1.02060 0.00000 0.00002 -0.00027 -0.00024 -1.02084 D49 -3.08012 0.00001 -0.00010 0.00291 0.00281 -3.07731 D50 1.08682 0.00003 -0.00012 0.00310 0.00299 1.08981 D51 -0.95968 0.00002 -0.00011 0.00317 0.00306 -0.95662 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.012178 0.001800 NO RMS Displacement 0.002985 0.001200 NO Predicted change in Energy=-1.303536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.325841 -1.649706 -1.422068 2 6 0 2.533190 -1.361358 -0.388550 3 1 0 2.252470 -2.197806 0.252047 4 1 0 3.604171 -1.188790 -0.285974 5 6 0 1.759817 -0.100908 -0.012087 6 6 0 0.258256 -0.334349 -0.237077 7 1 0 -0.056223 -1.204437 0.342637 8 1 0 0.115737 -0.599950 -1.290684 9 6 0 -0.625980 0.861738 0.096617 10 1 0 -0.222026 1.755814 -0.381557 11 1 0 -0.628200 1.052075 1.171061 12 6 0 -2.052711 0.697745 -0.369584 13 1 0 -2.657321 1.581907 -0.169884 14 1 0 -2.119623 0.445858 -1.428616 15 6 0 2.065597 0.298833 1.424388 16 1 0 1.670808 -0.441427 2.120572 17 1 0 1.627432 1.267595 1.658604 18 1 0 3.142668 0.374876 1.568673 19 8 0 2.206000 0.995430 -0.813819 20 1 0 2.187063 0.728618 -1.734154 21 8 0 -2.644904 -0.399684 0.369143 22 8 0 -3.854982 -0.654213 -0.031515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092839 0.000000 3 H 1.763083 1.090327 0.000000 4 H 1.771237 1.089635 1.770502 0.000000 5 C 2.169609 1.525963 2.170128 2.158737 0.000000 6 C 2.721999 2.500603 2.772834 3.453638 1.536164 7 H 2.997779 2.695240 2.514966 3.714012 2.154439 8 H 2.450267 2.690291 3.082011 3.677682 2.141693 9 C 4.162572 3.893314 4.203623 4.716484 2.574982 10 H 4.378568 4.160292 4.706984 4.829039 2.740735 11 H 4.769727 4.272169 4.438983 5.005736 2.903762 12 C 5.078383 5.027002 5.225440 5.963751 3.911652 13 H 6.069860 5.970932 6.210500 6.848104 4.729469 14 H 4.914629 5.098669 5.378549 6.061314 4.166000 15 C 3.459312 2.502323 2.764509 2.739629 1.522089 16 H 3.799909 2.808144 2.629560 3.176147 2.161507 17 H 4.299879 3.452916 3.791844 3.704417 2.163686 18 H 3.702792 2.686391 3.024012 2.469362 2.153474 19 O 2.716813 2.417097 3.366747 2.646567 1.429619 20 H 2.402724 2.509672 3.537405 2.789601 1.958614 21 O 5.429485 5.320862 5.218355 6.332678 4.431272 22 O 6.413051 6.437101 6.305875 7.482613 5.642029 6 7 8 9 10 6 C 0.000000 7 H 1.091796 0.000000 8 H 1.095875 1.750060 0.000000 9 C 1.524417 2.157366 2.147389 0.000000 10 H 2.149494 3.052054 2.547591 1.091422 0.000000 11 H 2.165832 2.470888 3.056602 1.091175 1.752383 12 C 2.534432 2.848073 2.689722 1.509900 2.114488 13 H 3.489576 3.846050 3.702235 2.171639 2.450655 14 H 2.771785 3.180947 2.471755 2.174916 2.532428 15 C 2.535324 2.816403 3.461412 3.053592 3.258443 16 H 2.750506 2.593430 3.752338 3.327141 3.830319 17 H 2.834515 3.267630 3.804109 2.771712 2.796624 18 H 3.476143 3.772307 4.276507 4.075131 4.126930 19 O 2.427890 3.360723 2.672421 2.977731 2.580765 20 H 2.662975 3.616918 2.500430 3.358967 2.947603 21 O 2.966498 2.711014 3.227425 2.396145 3.328672 22 O 4.130774 3.856593 4.165941 3.569451 4.373686 11 12 13 14 15 11 H 0.000000 12 C 2.127996 0.000000 13 H 2.489215 1.089576 0.000000 14 H 3.057803 1.090630 1.778801 0.000000 15 C 2.808574 4.509759 5.147226 5.067278 0.000000 16 H 2.901303 4.622033 5.298375 5.267958 1.090191 17 H 2.317763 4.240487 4.669183 4.924084 1.088736 18 H 3.851771 5.554552 6.174090 6.056442 1.089350 19 O 3.460585 4.292153 4.940699 4.403523 2.348304 20 H 4.058400 4.454065 5.161696 4.326760 3.189962 21 O 2.611086 1.449400 2.053633 2.054945 4.877529 22 O 3.843141 2.278215 2.540427 2.484657 6.170997 16 17 18 19 20 16 H 0.000000 17 H 1.770890 0.000000 18 H 1.771246 1.760958 0.000000 19 O 3.310837 2.553760 2.634141 0.000000 20 H 4.061335 3.480588 3.456441 0.958418 0.000000 21 O 4.657749 4.763967 5.961108 5.184304 5.389326 22 O 5.933896 6.050348 7.251671 6.329994 6.427870 21 22 21 O 0.000000 22 O 1.299847 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.313421 1.688643 -1.377050 2 6 0 -2.522880 1.373552 -0.351798 3 1 0 -2.241535 2.192274 0.311040 4 1 0 -3.594342 1.200422 -0.255371 5 6 0 -1.752479 0.102114 -0.007571 6 6 0 -0.250138 0.338485 -0.224135 7 1 0 0.065122 1.192374 0.378777 8 1 0 -0.105522 0.631493 -1.270163 9 6 0 0.631312 -0.867701 0.079197 10 1 0 0.226378 -1.748072 -0.422974 11 1 0 0.631546 -1.086302 1.148251 12 6 0 2.059056 -0.694249 -0.380434 13 1 0 2.661678 -1.584542 -0.203234 14 1 0 2.128047 -0.414659 -1.432358 15 6 0 -2.061190 -0.334764 1.417417 16 1 0 -1.666044 0.386115 2.133453 17 1 0 -1.625226 -1.310214 1.626648 18 1 0 -3.138621 -0.412490 1.558074 19 8 0 -2.199539 -0.971837 -0.838581 20 1 0 -2.178703 -0.680891 -1.751533 21 8 0 2.652222 0.382170 0.387835 22 8 0 3.863387 0.644820 -0.004205 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4524526 0.6596128 0.6402140 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.4170626687 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 482.4027209928 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r084-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000364 0.000196 -0.000006 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046191662 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009827 0.000021495 0.000026641 2 6 0.000014294 -0.000018557 0.000001008 3 1 -0.000004471 0.000024442 -0.000009554 4 1 -0.000019866 0.000000732 0.000000241 5 6 -0.000019407 0.000042299 0.000001299 6 6 -0.000007575 -0.000006774 -0.000020258 7 1 0.000022645 0.000031782 -0.000017734 8 1 -0.000005321 0.000007790 0.000016773 9 6 0.000043203 0.000025180 0.000005270 10 1 0.000008629 -0.000026704 0.000025140 11 1 -0.000002711 -0.000003529 -0.000033260 12 6 0.000009497 -0.000034011 0.000005095 13 1 0.000016523 -0.000024182 0.000012865 14 1 -0.000006671 0.000004116 0.000051652 15 6 -0.000041174 -0.000007308 0.000025062 16 1 0.000016930 0.000011666 -0.000015481 17 1 -0.000002224 -0.000019191 -0.000014392 18 1 -0.000026318 -0.000001906 -0.000016188 19 8 0.000083847 -0.000062889 -0.000019867 20 1 -0.000045242 0.000015658 0.000012769 21 8 0.000229572 0.000108437 0.000051134 22 8 -0.000273989 -0.000088547 -0.000088216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273989 RMS 0.000054229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299384 RMS 0.000034823 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.23D-06 DEPred=-1.30D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 5.2205D-01 5.3097D-02 Trust test= 9.41D-01 RLast= 1.77D-02 DXMaxT set to 3.10D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00278 0.00301 0.00319 0.00415 0.00502 Eigenvalues --- 0.00553 0.00901 0.03442 0.03554 0.04212 Eigenvalues --- 0.04761 0.04873 0.05289 0.05317 0.05516 Eigenvalues --- 0.05562 0.05568 0.05659 0.06015 0.06992 Eigenvalues --- 0.08483 0.08641 0.11358 0.12369 0.12421 Eigenvalues --- 0.13560 0.15792 0.15993 0.15997 0.16000 Eigenvalues --- 0.16000 0.16061 0.16165 0.16419 0.17037 Eigenvalues --- 0.21965 0.22423 0.22885 0.26867 0.28426 Eigenvalues --- 0.29145 0.29995 0.30276 0.30530 0.33619 Eigenvalues --- 0.33971 0.34051 0.34142 0.34197 0.34256 Eigenvalues --- 0.34260 0.34281 0.34349 0.34376 0.34553 Eigenvalues --- 0.35842 0.36754 0.38716 0.52458 0.59226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.51334516D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94856 0.09109 -0.03645 -0.00320 Iteration 1 RMS(Cart)= 0.00217163 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06517 -0.00003 0.00002 0.00000 0.00001 2.06518 R2 2.06042 -0.00002 0.00002 0.00002 0.00003 2.06045 R3 2.05911 -0.00002 0.00001 0.00006 0.00007 2.05918 R4 2.88365 -0.00003 0.00011 -0.00010 0.00001 2.88366 R5 2.90293 -0.00003 0.00001 0.00017 0.00018 2.90311 R6 2.87633 -0.00004 0.00005 0.00000 0.00005 2.87638 R7 2.70159 -0.00002 -0.00001 -0.00046 -0.00047 2.70112 R8 2.06320 -0.00004 0.00001 -0.00002 -0.00001 2.06319 R9 2.07090 -0.00002 0.00002 0.00008 0.00010 2.07100 R10 2.88073 -0.00004 0.00005 -0.00009 -0.00004 2.88069 R11 2.06249 -0.00003 0.00001 0.00004 0.00005 2.06254 R12 2.06202 -0.00003 0.00003 -0.00002 0.00001 2.06203 R13 2.85330 0.00002 0.00003 0.00015 0.00017 2.85347 R14 2.05900 -0.00003 0.00002 0.00012 0.00015 2.05915 R15 2.06099 -0.00005 0.00003 0.00003 0.00007 2.06106 R16 2.73897 -0.00002 -0.00005 -0.00038 -0.00042 2.73855 R17 2.06016 -0.00002 0.00001 0.00003 0.00004 2.06020 R18 2.05741 -0.00002 0.00003 0.00003 0.00005 2.05746 R19 2.05857 -0.00003 0.00001 0.00004 0.00006 2.05863 R20 1.81115 -0.00002 0.00001 0.00014 0.00015 1.81129 R21 2.45635 0.00030 -0.00011 0.00059 0.00048 2.45684 A1 1.88007 0.00001 -0.00003 0.00025 0.00022 1.88029 A2 1.89368 0.00000 -0.00003 0.00004 0.00001 1.89369 A3 1.93381 -0.00001 0.00003 -0.00009 -0.00006 1.93376 A4 1.89573 0.00001 -0.00002 0.00014 0.00012 1.89584 A5 1.93718 -0.00002 0.00005 -0.00012 -0.00008 1.93710 A6 1.92207 0.00000 0.00000 -0.00020 -0.00020 1.92187 A7 1.91106 0.00001 0.00002 -0.00019 -0.00016 1.91090 A8 1.92617 0.00001 0.00004 -0.00021 -0.00016 1.92601 A9 1.91443 -0.00003 0.00008 -0.00018 -0.00010 1.91433 A10 1.95466 -0.00004 -0.00011 -0.00008 -0.00019 1.95447 A11 1.91715 0.00003 -0.00003 0.00052 0.00049 1.91764 A12 1.83916 0.00002 -0.00001 0.00014 0.00013 1.83930 A13 1.90169 -0.00001 -0.00001 -0.00012 -0.00013 1.90156 A14 1.88049 0.00002 0.00002 0.00016 0.00019 1.88067 A15 1.99950 -0.00002 -0.00005 -0.00008 -0.00013 1.99936 A16 1.85447 0.00000 -0.00001 0.00002 0.00001 1.85448 A17 1.91982 0.00000 0.00001 -0.00014 -0.00013 1.91969 A18 1.90200 0.00001 0.00005 0.00017 0.00022 1.90222 A19 1.90939 -0.00001 0.00000 0.00010 0.00010 1.90949 A20 1.93220 0.00000 -0.00001 -0.00006 -0.00007 1.93213 A21 1.97718 0.00000 0.00003 -0.00004 -0.00002 1.97717 A22 1.86425 0.00000 -0.00002 -0.00001 -0.00004 1.86421 A23 1.87908 0.00002 -0.00004 0.00007 0.00003 1.87912 A24 1.89764 -0.00001 0.00004 -0.00004 0.00000 1.89763 A25 1.96017 -0.00001 -0.00001 -0.00022 -0.00023 1.95994 A26 1.96370 -0.00001 -0.00002 0.00001 -0.00001 1.96369 A27 1.88698 0.00007 -0.00001 0.00021 0.00021 1.88718 A28 1.90852 0.00001 -0.00004 -0.00025 -0.00029 1.90823 A29 1.86950 -0.00003 0.00004 0.00017 0.00021 1.86971 A30 1.87022 -0.00003 0.00005 0.00011 0.00016 1.87038 A31 1.93007 0.00001 0.00000 0.00001 0.00001 1.93008 A32 1.93463 -0.00002 0.00000 -0.00018 -0.00018 1.93445 A33 1.91980 -0.00002 0.00004 -0.00003 0.00002 1.91982 A34 1.89766 0.00001 -0.00003 0.00018 0.00015 1.89781 A35 1.89744 0.00000 -0.00001 -0.00001 -0.00003 1.89741 A36 1.88316 0.00001 -0.00001 0.00004 0.00003 1.88319 A37 1.89533 -0.00001 0.00010 -0.00017 -0.00007 1.89526 A38 1.95145 0.00006 0.00004 0.00014 0.00018 1.95163 D1 0.99128 0.00002 -0.00006 0.00112 0.00106 0.99234 D2 -3.13256 -0.00001 -0.00016 0.00076 0.00060 -3.13196 D3 -1.11373 0.00000 -0.00009 0.00070 0.00061 -1.11312 D4 -1.09676 0.00002 -0.00007 0.00094 0.00087 -1.09589 D5 1.06259 -0.00001 -0.00017 0.00058 0.00041 1.06300 D6 3.08142 0.00000 -0.00010 0.00053 0.00042 3.08184 D7 3.08649 0.00002 -0.00007 0.00098 0.00091 3.08739 D8 -1.03735 -0.00001 -0.00017 0.00062 0.00045 -1.03690 D9 0.98148 0.00000 -0.00010 0.00056 0.00046 0.98194 D10 0.98926 0.00000 -0.00038 -0.00279 -0.00317 0.98609 D11 -1.01569 0.00000 -0.00037 -0.00284 -0.00321 -1.01890 D12 -3.13526 -0.00002 -0.00042 -0.00312 -0.00354 -3.13881 D13 -1.15324 0.00000 -0.00038 -0.00234 -0.00272 -1.15596 D14 3.12499 0.00000 -0.00037 -0.00239 -0.00276 3.12223 D15 1.00542 -0.00002 -0.00042 -0.00267 -0.00309 1.00233 D16 3.09262 -0.00001 -0.00028 -0.00281 -0.00309 3.08953 D17 1.08767 -0.00002 -0.00027 -0.00286 -0.00313 1.08454 D18 -1.03191 -0.00003 -0.00032 -0.00313 -0.00346 -1.03536 D19 -1.17036 0.00000 0.00014 0.00026 0.00040 -1.16996 D20 3.00683 0.00000 0.00017 0.00015 0.00032 3.00715 D21 0.92567 0.00000 0.00015 0.00023 0.00038 0.92605 D22 0.96355 0.00000 0.00012 -0.00018 -0.00006 0.96350 D23 -1.14244 0.00000 0.00015 -0.00029 -0.00013 -1.14258 D24 3.05957 0.00000 0.00013 -0.00020 -0.00007 3.05951 D25 3.04733 0.00002 0.00002 0.00050 0.00052 3.04785 D26 0.94133 0.00001 0.00005 0.00039 0.00044 0.94178 D27 -1.13983 0.00002 0.00003 0.00048 0.00051 -1.13933 D28 0.88626 0.00003 0.00001 0.00460 0.00460 0.89087 D29 -1.21505 0.00001 -0.00006 0.00461 0.00456 -1.21050 D30 2.95962 0.00004 0.00010 0.00434 0.00444 2.96406 D31 0.85928 0.00001 0.00020 0.00003 0.00023 0.85952 D32 -1.19060 0.00002 0.00023 0.00003 0.00026 -1.19034 D33 2.95571 0.00003 0.00017 0.00016 0.00034 2.95605 D34 3.00821 -0.00002 0.00015 -0.00028 -0.00014 3.00807 D35 0.95833 -0.00001 0.00018 -0.00029 -0.00011 0.95822 D36 -1.17854 0.00000 0.00012 -0.00016 -0.00004 -1.17858 D37 -1.24846 -0.00001 0.00017 -0.00024 -0.00008 -1.24854 D38 2.98484 0.00000 0.00020 -0.00025 -0.00005 2.98480 D39 0.84797 0.00001 0.00014 -0.00011 0.00002 0.84799 D40 -3.08919 0.00000 0.00005 -0.00022 -0.00016 -3.08936 D41 -0.92672 0.00000 -0.00003 -0.00071 -0.00074 -0.92746 D42 1.13513 0.00000 0.00001 -0.00043 -0.00042 1.13471 D43 -0.97559 0.00000 0.00005 -0.00007 -0.00002 -0.97562 D44 1.18688 0.00000 -0.00003 -0.00057 -0.00060 1.18628 D45 -3.03446 0.00000 0.00001 -0.00029 -0.00028 -3.03474 D46 1.03803 0.00000 0.00002 -0.00007 -0.00005 1.03798 D47 -3.08268 0.00000 -0.00006 -0.00057 -0.00063 -3.08331 D48 -1.02084 0.00000 -0.00002 -0.00029 -0.00031 -1.02115 D49 -3.07731 0.00001 0.00002 0.00293 0.00295 -3.07436 D50 1.08981 0.00001 0.00001 0.00298 0.00299 1.09279 D51 -0.95662 0.00002 0.00001 0.00312 0.00314 -0.95348 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007024 0.001800 NO RMS Displacement 0.002171 0.001200 NO Predicted change in Energy=-5.883095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.326602 -1.651260 -1.420886 2 6 0 2.532919 -1.362241 -0.387341 3 1 0 2.250767 -2.197816 0.253794 4 1 0 3.603918 -1.190221 -0.283633 5 6 0 1.760119 -0.100819 -0.012947 6 6 0 0.258467 -0.333957 -0.238298 7 1 0 -0.055823 -1.205047 0.340003 8 1 0 0.115715 -0.597775 -1.292375 9 6 0 -0.625677 0.861446 0.097971 10 1 0 -0.221966 1.756532 -0.378577 11 1 0 -0.627491 1.049671 1.172793 12 6 0 -2.052666 0.698228 -0.368011 13 1 0 -2.657135 1.582094 -0.166167 14 1 0 -2.119987 0.449026 -1.427688 15 6 0 2.065219 0.300199 1.423343 16 1 0 1.669757 -0.439252 2.120036 17 1 0 1.627253 1.269417 1.656171 18 1 0 3.142262 0.375983 1.568205 19 8 0 2.207681 0.993998 -0.815546 20 1 0 2.185307 0.727358 -1.735935 21 8 0 -2.644500 -0.400767 0.368231 22 8 0 -3.853662 -0.656940 -0.034968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092847 0.000000 3 H 1.763243 1.090344 0.000000 4 H 1.771282 1.089672 1.770620 0.000000 5 C 2.169577 1.525968 2.170088 2.158625 0.000000 6 C 2.722312 2.500543 2.772253 3.453590 1.536260 7 H 2.995961 2.693571 2.512644 3.712526 2.154423 8 H 2.452421 2.691908 3.083702 3.679146 2.141954 9 C 4.163721 3.893205 4.202059 4.716401 2.574934 10 H 4.381170 4.161275 4.706503 4.830088 2.740821 11 H 4.769577 4.270777 4.435663 5.004310 2.903496 12 C 5.080022 5.027275 5.224294 5.964084 3.911761 13 H 6.071782 5.971155 6.208993 6.848381 4.729462 14 H 4.917662 5.100250 5.379279 6.062927 4.166419 15 C 3.459214 2.502206 2.764482 2.739109 1.522114 16 H 3.799808 2.807828 2.629255 3.175304 2.161554 17 H 4.299735 3.452796 3.791720 3.704033 2.163597 18 H 3.702659 2.686426 3.024382 2.468891 2.153532 19 O 2.716242 2.416817 3.366456 2.646361 1.429371 20 H 2.403549 2.511168 3.538354 2.792624 1.958405 21 O 5.429229 5.319868 5.215949 6.331738 4.431246 22 O 6.411326 6.435063 6.302518 7.480757 5.641302 6 7 8 9 10 6 C 0.000000 7 H 1.091791 0.000000 8 H 1.095927 1.750103 0.000000 9 C 1.524394 2.157245 2.147569 0.000000 10 H 2.149567 3.052033 2.547904 1.091448 0.000000 11 H 2.165763 2.470647 3.056712 1.091180 1.752384 12 C 2.534476 2.848003 2.689972 1.509992 2.114612 13 H 3.489583 3.845931 3.702549 2.171618 2.450632 14 H 2.772139 3.181424 2.472340 2.175014 2.532329 15 C 2.535263 2.817483 3.461510 3.051644 3.255616 16 H 2.750375 2.594722 3.752961 3.324090 3.826636 17 H 2.834325 3.269253 3.803298 2.769499 2.792327 18 H 3.476167 3.773047 4.276810 4.073650 4.124791 19 O 2.428191 3.360735 2.671596 2.979933 2.583715 20 H 2.661206 3.614743 2.497185 3.358991 2.948997 21 O 2.966406 2.710888 3.227261 2.396220 3.328714 22 O 4.129802 3.855464 4.164195 3.569741 4.374029 11 12 13 14 15 11 H 0.000000 12 C 2.128077 0.000000 13 H 2.489125 1.089653 0.000000 14 H 3.057911 1.090664 1.778708 0.000000 15 C 2.806273 4.508254 5.144942 5.066209 0.000000 16 H 2.896810 4.619596 5.294767 5.266644 1.090210 17 H 2.316423 4.238558 4.666334 4.921894 1.088763 18 H 3.849837 5.553382 6.172176 6.055739 1.089380 19 O 3.463350 4.293987 4.943074 4.404591 2.348250 20 H 4.059115 4.453367 5.161782 4.325280 3.190286 21 O 2.611402 1.449176 2.053651 2.054894 4.877097 22 O 3.844397 2.278372 2.542078 2.483638 6.170570 16 17 18 19 20 16 H 0.000000 17 H 1.771024 0.000000 18 H 1.771270 1.761026 0.000000 19 O 3.310771 2.553847 2.633942 0.000000 20 H 4.061438 3.480177 3.457826 0.958495 0.000000 21 O 4.656513 4.764051 5.960696 5.185592 5.387692 22 O 5.932923 6.050722 7.251210 6.330464 6.424851 21 22 21 O 0.000000 22 O 1.300102 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.313224 1.694696 -1.370242 2 6 0 -2.521863 1.375736 -0.346011 3 1 0 -2.238954 2.191385 0.319969 4 1 0 -3.593401 1.203099 -0.249117 5 6 0 -1.752413 0.102099 -0.007821 6 6 0 -0.249892 0.338466 -0.223821 7 1 0 0.065335 1.191398 0.380452 8 1 0 -0.104839 0.632983 -1.269418 9 6 0 0.631108 -0.868302 0.078386 10 1 0 0.226241 -1.748027 -0.425028 11 1 0 0.630750 -1.088192 1.147181 12 6 0 2.059210 -0.694551 -0.380322 13 1 0 2.661431 -1.585330 -0.203721 14 1 0 2.128809 -0.414312 -1.432068 15 6 0 -2.060737 -0.340488 1.415515 16 1 0 -1.664818 0.377188 2.134367 17 1 0 -1.625255 -1.317126 1.620302 18 1 0 -3.138178 -0.418132 1.556376 19 8 0 -2.201028 -0.967543 -0.843113 20 1 0 -2.176566 -0.673887 -1.755187 21 8 0 2.652215 0.380907 0.388992 22 8 0 3.862588 0.646198 -0.004558 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4514575 0.6597174 0.6402619 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.4189540556 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 482.4046099099 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r084-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001616 -0.000019 0.000055 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046192115 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009492 0.000008768 0.000037955 2 6 0.000042405 -0.000014975 0.000002035 3 1 0.000011829 0.000022088 -0.000027640 4 1 -0.000042985 -0.000018853 -0.000016170 5 6 -0.000052522 -0.000127340 0.000080737 6 6 0.000036260 0.000031736 -0.000008029 7 1 0.000020825 0.000035155 -0.000020528 8 1 0.000007945 0.000012679 0.000046631 9 6 -0.000011821 0.000011176 -0.000016221 10 1 -0.000004356 -0.000031705 0.000020534 11 1 -0.000008240 -0.000010373 -0.000043367 12 6 0.000012489 0.000098822 -0.000096953 13 1 0.000026951 -0.000060544 0.000019728 14 1 0.000004449 -0.000007907 0.000076750 15 6 -0.000021977 0.000026811 0.000011401 16 1 0.000015811 0.000026674 -0.000024636 17 1 0.000017591 -0.000040462 0.000003601 18 1 -0.000045731 -0.000004801 -0.000021457 19 8 0.000029371 0.000029450 -0.000124788 20 1 -0.000023655 0.000037603 0.000081232 21 8 0.000026081 -0.000010669 0.000048823 22 8 -0.000050212 -0.000013331 -0.000029639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127340 RMS 0.000041566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087187 RMS 0.000023833 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.54D-07 DEPred=-5.88D-07 R= 7.71D-01 Trust test= 7.71D-01 RLast= 1.37D-02 DXMaxT set to 3.10D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00285 0.00303 0.00333 0.00356 0.00436 Eigenvalues --- 0.00519 0.00886 0.03484 0.03544 0.04487 Eigenvalues --- 0.04774 0.04875 0.05295 0.05425 0.05520 Eigenvalues --- 0.05567 0.05586 0.05663 0.06020 0.07239 Eigenvalues --- 0.08482 0.08650 0.11356 0.12358 0.12429 Eigenvalues --- 0.13577 0.15941 0.15993 0.15998 0.16000 Eigenvalues --- 0.16012 0.16044 0.16401 0.16552 0.17099 Eigenvalues --- 0.21993 0.22487 0.23464 0.26922 0.28484 Eigenvalues --- 0.29150 0.29790 0.30062 0.31659 0.33671 Eigenvalues --- 0.33971 0.34053 0.34138 0.34206 0.34254 Eigenvalues --- 0.34279 0.34301 0.34355 0.34387 0.34616 Eigenvalues --- 0.36408 0.37544 0.41420 0.54319 0.56078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.12134814D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03370 0.02621 -0.08044 0.01665 0.00389 Iteration 1 RMS(Cart)= 0.00081490 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06518 -0.00004 0.00000 -0.00008 -0.00009 2.06509 R2 2.06045 -0.00004 0.00000 -0.00007 -0.00007 2.06038 R3 2.05918 -0.00005 0.00001 -0.00009 -0.00009 2.05910 R4 2.88366 0.00001 -0.00007 0.00015 0.00008 2.88374 R5 2.90311 -0.00007 0.00000 -0.00014 -0.00014 2.90297 R6 2.87638 -0.00003 -0.00003 -0.00004 -0.00007 2.87631 R7 2.70112 0.00008 -0.00003 0.00003 0.00000 2.70112 R8 2.06319 -0.00004 0.00000 -0.00011 -0.00011 2.06308 R9 2.07100 -0.00005 0.00000 -0.00008 -0.00008 2.07092 R10 2.88069 -0.00002 -0.00003 -0.00003 -0.00006 2.88063 R11 2.06254 -0.00004 0.00001 -0.00007 -0.00006 2.06248 R12 2.06203 -0.00004 -0.00001 -0.00008 -0.00010 2.06194 R13 2.85347 -0.00003 -0.00001 0.00000 -0.00001 2.85346 R14 2.05915 -0.00006 0.00000 -0.00009 -0.00009 2.05906 R15 2.06106 -0.00007 0.00000 -0.00014 -0.00014 2.06091 R16 2.73855 0.00004 0.00000 -0.00007 -0.00007 2.73847 R17 2.06020 -0.00004 0.00000 -0.00008 -0.00008 2.06012 R18 2.05746 -0.00004 0.00000 -0.00007 -0.00008 2.05739 R19 2.05863 -0.00005 0.00000 -0.00009 -0.00009 2.05854 R20 1.81129 -0.00009 0.00001 -0.00009 -0.00008 1.81121 R21 2.45684 0.00006 0.00010 0.00013 0.00023 2.45707 A1 1.88029 -0.00001 0.00004 -0.00003 0.00001 1.88030 A2 1.89369 -0.00001 0.00002 -0.00010 -0.00008 1.89361 A3 1.93376 0.00000 -0.00002 -0.00003 -0.00006 1.93370 A4 1.89584 -0.00001 0.00002 0.00001 0.00004 1.89588 A5 1.93710 0.00001 -0.00003 0.00007 0.00004 1.93714 A6 1.92187 0.00002 -0.00002 0.00007 0.00005 1.92192 A7 1.91090 0.00001 -0.00003 0.00009 0.00006 1.91097 A8 1.92601 0.00000 -0.00003 0.00012 0.00008 1.92609 A9 1.91433 0.00000 -0.00005 0.00009 0.00004 1.91437 A10 1.95447 0.00000 0.00006 -0.00012 -0.00005 1.95441 A11 1.91764 -0.00002 0.00005 -0.00015 -0.00011 1.91754 A12 1.83930 0.00000 0.00000 -0.00003 -0.00003 1.83927 A13 1.90156 -0.00002 0.00001 -0.00009 -0.00008 1.90148 A14 1.88067 -0.00001 -0.00001 -0.00002 -0.00003 1.88064 A15 1.99936 0.00003 0.00001 0.00008 0.00008 1.99945 A16 1.85448 0.00001 0.00001 -0.00001 0.00000 1.85448 A17 1.91969 0.00000 0.00000 0.00004 0.00004 1.91973 A18 1.90222 -0.00001 -0.00002 0.00000 -0.00002 1.90221 A19 1.90949 -0.00001 0.00001 0.00001 0.00002 1.90950 A20 1.93213 0.00000 0.00000 -0.00004 -0.00003 1.93209 A21 1.97717 0.00001 -0.00002 0.00007 0.00005 1.97721 A22 1.86421 0.00000 0.00002 -0.00003 -0.00001 1.86420 A23 1.87912 0.00001 0.00000 0.00005 0.00005 1.87917 A24 1.89763 -0.00001 -0.00001 -0.00006 -0.00007 1.89756 A25 1.95994 0.00000 -0.00002 -0.00003 -0.00005 1.95990 A26 1.96369 0.00000 0.00002 0.00001 0.00004 1.96372 A27 1.88718 0.00002 -0.00001 0.00005 0.00004 1.88723 A28 1.90823 0.00002 0.00000 0.00009 0.00009 1.90832 A29 1.86971 -0.00002 0.00001 -0.00009 -0.00009 1.86962 A30 1.87038 -0.00001 0.00000 -0.00004 -0.00005 1.87034 A31 1.93008 0.00000 -0.00001 0.00002 0.00001 1.93010 A32 1.93445 0.00002 -0.00002 0.00009 0.00007 1.93452 A33 1.91982 -0.00003 -0.00002 -0.00013 -0.00015 1.91967 A34 1.89781 -0.00001 0.00003 0.00001 0.00004 1.89785 A35 1.89741 0.00001 0.00001 -0.00001 0.00000 1.89741 A36 1.88319 0.00000 0.00001 0.00001 0.00002 1.88321 A37 1.89526 0.00001 -0.00008 0.00010 0.00001 1.89527 A38 1.95163 -0.00002 -0.00006 0.00001 -0.00006 1.95158 D1 0.99234 -0.00001 0.00008 -0.00027 -0.00019 0.99215 D2 -3.13196 0.00000 0.00012 -0.00028 -0.00016 -3.13212 D3 -1.11312 0.00001 0.00007 -0.00019 -0.00013 -1.11324 D4 -1.09589 0.00000 0.00007 -0.00026 -0.00019 -1.09608 D5 1.06300 0.00000 0.00010 -0.00027 -0.00016 1.06283 D6 3.08184 0.00001 0.00006 -0.00019 -0.00013 3.08171 D7 3.08739 -0.00001 0.00007 -0.00037 -0.00030 3.08709 D8 -1.03690 0.00000 0.00011 -0.00038 -0.00027 -1.03717 D9 0.98194 0.00000 0.00006 -0.00030 -0.00023 0.98170 D10 0.98609 0.00000 0.00024 0.00049 0.00073 0.98683 D11 -1.01890 0.00001 0.00023 0.00057 0.00079 -1.01810 D12 -3.13881 0.00001 0.00026 0.00053 0.00079 -3.13802 D13 -1.15596 -0.00001 0.00026 0.00036 0.00062 -1.15534 D14 3.12223 0.00000 0.00025 0.00043 0.00068 3.12291 D15 1.00233 0.00000 0.00028 0.00040 0.00067 1.00300 D16 3.08953 0.00000 0.00019 0.00057 0.00076 3.09029 D17 1.08454 0.00001 0.00018 0.00064 0.00082 1.08536 D18 -1.03536 0.00001 0.00021 0.00060 0.00081 -1.03455 D19 -1.16996 0.00000 -0.00008 0.00061 0.00053 -1.16943 D20 3.00715 0.00000 -0.00010 0.00052 0.00042 3.00758 D21 0.92605 0.00000 -0.00009 0.00054 0.00045 0.92650 D22 0.96350 0.00002 -0.00010 0.00073 0.00064 0.96413 D23 -1.14258 0.00001 -0.00012 0.00065 0.00053 -1.14205 D24 3.05951 0.00001 -0.00010 0.00066 0.00055 3.06006 D25 3.04785 -0.00001 -0.00001 0.00046 0.00046 3.04831 D26 0.94178 -0.00001 -0.00003 0.00038 0.00035 0.94213 D27 -1.13933 -0.00001 -0.00001 0.00039 0.00037 -1.13895 D28 0.89087 0.00002 0.00028 0.00274 0.00303 0.89389 D29 -1.21050 0.00001 0.00032 0.00266 0.00299 -1.20751 D30 2.96406 0.00002 0.00022 0.00291 0.00313 2.96719 D31 0.85952 0.00000 -0.00012 -0.00013 -0.00024 0.85927 D32 -1.19034 0.00000 -0.00015 -0.00007 -0.00022 -1.19056 D33 2.95605 0.00000 -0.00012 -0.00002 -0.00014 2.95591 D34 3.00807 0.00000 -0.00010 -0.00016 -0.00026 3.00782 D35 0.95822 0.00000 -0.00013 -0.00011 -0.00023 0.95799 D36 -1.17858 0.00000 -0.00010 -0.00005 -0.00015 -1.17873 D37 -1.24854 0.00000 -0.00009 -0.00015 -0.00024 -1.24878 D38 2.98480 0.00000 -0.00012 -0.00010 -0.00022 2.98458 D39 0.84799 0.00000 -0.00010 -0.00004 -0.00014 0.84786 D40 -3.08936 -0.00001 -0.00003 -0.00019 -0.00022 -3.08958 D41 -0.92746 0.00001 -0.00002 -0.00008 -0.00010 -0.92756 D42 1.13471 0.00000 -0.00003 -0.00009 -0.00011 1.13460 D43 -0.97562 -0.00001 -0.00003 -0.00010 -0.00013 -0.97575 D44 1.18628 0.00001 -0.00002 0.00001 -0.00002 1.18626 D45 -3.03474 0.00000 -0.00002 0.00000 -0.00003 -3.03477 D46 1.03798 -0.00001 -0.00002 -0.00014 -0.00016 1.03782 D47 -3.08331 0.00001 -0.00001 -0.00003 -0.00004 -3.08335 D48 -1.02115 0.00000 -0.00001 -0.00004 -0.00005 -1.02120 D49 -3.07436 0.00001 0.00017 0.00174 0.00191 -3.07245 D50 1.09279 0.00001 0.00019 0.00180 0.00199 1.09478 D51 -0.95348 0.00001 0.00019 0.00176 0.00195 -0.95153 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005619 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-1.746893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.326256 -1.651296 -1.420863 2 6 0 2.532915 -1.362383 -0.387405 3 1 0 2.251050 -2.198006 0.253732 4 1 0 3.603907 -1.190338 -0.284152 5 6 0 1.760148 -0.100984 -0.012686 6 6 0 0.258516 -0.333989 -0.237792 7 1 0 -0.055781 -1.204668 0.341018 8 1 0 0.115696 -0.598422 -1.291661 9 6 0 -0.625484 0.861682 0.097760 10 1 0 -0.221590 1.756463 -0.379131 11 1 0 -0.627395 1.050398 1.172444 12 6 0 -2.052468 0.698456 -0.368210 13 1 0 -2.656791 1.582433 -0.166655 14 1 0 -2.119814 0.448824 -1.427705 15 6 0 2.065423 0.299933 1.423557 16 1 0 1.670574 -0.439819 2.120211 17 1 0 1.627138 1.268882 1.656710 18 1 0 3.142444 0.376146 1.567997 19 8 0 2.207479 0.993973 -0.815224 20 1 0 2.182334 0.728402 -1.735807 21 8 0 -2.644512 -0.400113 0.368422 22 8 0 -3.852965 -0.657714 -0.036387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092801 0.000000 3 H 1.763183 1.090307 0.000000 4 H 1.771155 1.089626 1.770575 0.000000 5 C 2.169542 1.526012 2.170130 2.158664 0.000000 6 C 2.722224 2.500574 2.772426 3.453567 1.536185 7 H 2.996298 2.693848 2.513127 3.712729 2.154257 8 H 2.451900 2.691516 3.083284 3.678730 2.141832 9 C 4.163417 3.893242 4.202435 4.716396 2.574911 10 H 4.380587 4.161077 4.706621 4.829812 2.740744 11 H 4.769534 4.271089 4.436396 5.004647 2.903546 12 C 5.079630 5.027242 5.224612 5.963991 3.911719 13 H 6.071309 5.971073 6.209295 6.848241 4.729371 14 H 4.917122 5.100056 5.379348 6.062635 4.166374 15 C 3.459198 2.502284 2.764534 2.739362 1.522077 16 H 3.799580 2.807650 2.629053 3.175219 2.161500 17 H 4.299728 3.452882 3.791692 3.704365 2.163586 18 H 3.702698 2.686561 3.024589 2.469266 2.153358 19 O 2.716313 2.416889 3.366495 2.646367 1.429371 20 H 2.404759 2.512464 3.539329 2.794590 1.958384 21 O 5.429138 5.320055 5.216522 6.331907 4.431225 22 O 6.409895 6.434223 6.302036 7.479974 5.640705 6 7 8 9 10 6 C 0.000000 7 H 1.091735 0.000000 8 H 1.095884 1.750023 0.000000 9 C 1.524362 2.157206 2.147496 0.000000 10 H 2.149527 3.051951 2.547931 1.091415 0.000000 11 H 2.165672 2.470493 3.056568 1.091130 1.752310 12 C 2.534482 2.848095 2.689905 1.509985 2.114619 13 H 3.489520 3.845896 3.702492 2.171544 2.450640 14 H 2.772209 3.181611 2.472395 2.174975 2.532327 15 C 2.535123 2.816952 3.461341 3.051931 3.256009 16 H 2.750507 2.594383 3.752822 3.325071 3.827617 17 H 2.833983 3.268289 3.803179 2.769556 2.792880 18 H 3.475947 3.772677 4.276520 4.073650 4.124719 19 O 2.428038 3.360545 2.671753 2.979382 2.583011 20 H 2.659661 3.613740 2.495740 3.356125 2.945561 21 O 2.966385 2.711013 3.227066 2.396217 3.328694 22 O 4.129121 3.854893 4.162872 3.569761 4.374083 11 12 13 14 15 11 H 0.000000 12 C 2.127983 0.000000 13 H 2.488914 1.089608 0.000000 14 H 3.057774 1.090588 1.778668 0.000000 15 C 2.806694 4.508468 5.145181 5.066367 0.000000 16 H 2.898219 4.620493 5.295786 5.267299 1.090168 17 H 2.316283 4.238536 4.666371 4.921967 1.088723 18 H 3.850035 5.553368 6.172137 6.055648 1.089332 19 O 3.462733 4.293519 4.942474 4.404291 2.348193 20 H 4.056623 4.450255 5.158366 4.322217 3.190428 21 O 2.611358 1.449136 2.053520 2.054769 4.877178 22 O 3.844895 2.278396 2.542844 2.482742 6.170562 16 17 18 19 20 16 H 0.000000 17 H 1.770982 0.000000 18 H 1.771197 1.760965 0.000000 19 O 3.310710 2.553983 2.633555 0.000000 20 H 4.061467 3.479875 3.458470 0.958454 0.000000 21 O 4.657286 4.763635 5.960740 5.185201 5.385143 22 O 5.933623 6.050609 7.251114 6.329584 6.421384 21 22 21 O 0.000000 22 O 1.300226 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.312551 1.694999 -1.370201 2 6 0 -2.521720 1.375901 -0.346170 3 1 0 -2.239236 2.191443 0.320061 4 1 0 -3.593267 1.203214 -0.249976 5 6 0 -1.752350 0.102208 -0.007812 6 6 0 -0.249812 0.338507 -0.223229 7 1 0 0.065293 1.190874 0.381804 8 1 0 -0.104496 0.633884 -1.268503 9 6 0 0.631004 -0.868565 0.078132 10 1 0 0.226064 -1.747861 -0.425903 11 1 0 0.630543 -1.089197 1.146723 12 6 0 2.059186 -0.694678 -0.380250 13 1 0 2.661240 -1.585592 -0.204040 14 1 0 2.129006 -0.413763 -1.431723 15 6 0 -2.061114 -0.340619 1.415314 16 1 0 -1.665954 0.377193 2.134383 17 1 0 -1.625336 -1.317042 1.620286 18 1 0 -3.138558 -0.418729 1.555519 19 8 0 -2.200560 -0.967384 -0.843387 20 1 0 -2.173160 -0.674579 -1.755608 21 8 0 2.652237 0.380167 0.389810 22 8 0 3.861979 0.647046 -0.005014 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4508108 0.6598109 0.6403358 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.4289521125 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 482.4146075867 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r084-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 0.000042 -0.000011 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046192326 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004116 0.000002651 0.000013089 2 6 0.000015933 0.000019340 0.000002007 3 1 0.000002456 0.000005047 -0.000009692 4 1 -0.000018082 -0.000007995 -0.000004498 5 6 -0.000056037 -0.000102547 0.000068422 6 6 0.000028816 0.000021042 -0.000014505 7 1 0.000001544 0.000005116 -0.000008642 8 1 -0.000003300 0.000001562 0.000015037 9 6 -0.000022494 0.000002572 -0.000005420 10 1 -0.000002765 -0.000014655 0.000013002 11 1 -0.000002455 0.000000188 -0.000009694 12 6 0.000028017 0.000083304 -0.000072710 13 1 0.000014011 -0.000027253 0.000013875 14 1 0.000002253 -0.000010382 0.000031506 15 6 -0.000000467 0.000016538 -0.000007992 16 1 0.000005918 0.000009018 -0.000010014 17 1 0.000006410 -0.000018710 0.000005808 18 1 -0.000013415 0.000000325 -0.000004709 19 8 0.000044680 0.000042677 -0.000082319 20 1 -0.000009107 0.000016293 0.000035694 21 8 -0.000078459 -0.000054543 0.000020863 22 8 0.000052425 0.000010412 0.000010893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102547 RMS 0.000031079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082000 RMS 0.000014101 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.10D-07 DEPred=-1.75D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.90D-03 DXMaxT set to 3.10D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00250 0.00289 0.00314 0.00346 0.00468 Eigenvalues --- 0.00517 0.00885 0.03508 0.03540 0.04402 Eigenvalues --- 0.04784 0.04876 0.05284 0.05297 0.05519 Eigenvalues --- 0.05565 0.05571 0.05662 0.06028 0.07481 Eigenvalues --- 0.08482 0.08707 0.11356 0.12337 0.12421 Eigenvalues --- 0.13575 0.15863 0.15986 0.15999 0.16000 Eigenvalues --- 0.16027 0.16056 0.16447 0.16591 0.17118 Eigenvalues --- 0.22072 0.22502 0.22952 0.26968 0.28358 Eigenvalues --- 0.29155 0.29551 0.30517 0.31470 0.33669 Eigenvalues --- 0.33961 0.34076 0.34140 0.34207 0.34263 Eigenvalues --- 0.34270 0.34322 0.34350 0.34379 0.34637 Eigenvalues --- 0.35371 0.37100 0.39900 0.53958 0.64287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.14319152D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38253 -0.33435 -0.11350 0.04582 0.01950 Iteration 1 RMS(Cart)= 0.00048764 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06509 -0.00001 -0.00006 0.00000 -0.00006 2.06504 R2 2.06038 -0.00001 -0.00005 0.00001 -0.00004 2.06035 R3 2.05910 -0.00002 -0.00005 -0.00002 -0.00007 2.05902 R4 2.88374 -0.00001 -0.00001 -0.00003 -0.00004 2.88370 R5 2.90297 -0.00002 -0.00009 0.00001 -0.00008 2.90289 R6 2.87631 -0.00001 -0.00006 -0.00001 -0.00006 2.87625 R7 2.70112 0.00008 0.00005 0.00016 0.00021 2.70133 R8 2.06308 -0.00001 -0.00006 0.00002 -0.00004 2.06304 R9 2.07092 -0.00001 -0.00006 0.00001 -0.00005 2.07087 R10 2.88063 0.00000 -0.00004 0.00003 -0.00002 2.88061 R11 2.06248 -0.00002 -0.00005 -0.00001 -0.00006 2.06241 R12 2.06194 -0.00001 -0.00006 0.00002 -0.00004 2.06189 R13 2.85346 -0.00002 -0.00002 -0.00005 -0.00006 2.85339 R14 2.05906 -0.00003 -0.00007 -0.00002 -0.00009 2.05897 R15 2.06091 -0.00003 -0.00010 -0.00001 -0.00011 2.06080 R16 2.73847 0.00006 0.00003 0.00012 0.00015 2.73862 R17 2.06012 -0.00002 -0.00005 -0.00001 -0.00006 2.06006 R18 2.05739 -0.00002 -0.00005 -0.00001 -0.00007 2.05732 R19 2.05854 -0.00001 -0.00006 0.00001 -0.00005 2.05849 R20 1.81121 -0.00004 -0.00006 -0.00002 -0.00007 1.81114 R21 2.45707 -0.00005 0.00012 -0.00012 0.00000 2.45707 A1 1.88030 0.00000 0.00000 -0.00001 -0.00001 1.88029 A2 1.89361 0.00000 -0.00003 -0.00002 -0.00005 1.89356 A3 1.93370 0.00000 -0.00003 0.00000 -0.00003 1.93367 A4 1.89588 0.00000 0.00001 0.00000 0.00002 1.89590 A5 1.93714 0.00000 0.00000 0.00002 0.00002 1.93716 A6 1.92192 0.00001 0.00005 0.00000 0.00005 1.92197 A7 1.91097 0.00000 0.00004 0.00001 0.00005 1.91102 A8 1.92609 0.00000 0.00003 -0.00002 0.00001 1.92610 A9 1.91437 0.00000 -0.00002 -0.00009 -0.00011 1.91426 A10 1.95441 0.00000 -0.00001 0.00012 0.00011 1.95453 A11 1.91754 0.00000 -0.00005 0.00006 0.00002 1.91755 A12 1.83927 0.00000 0.00001 -0.00009 -0.00008 1.83918 A13 1.90148 -0.00001 -0.00006 0.00001 -0.00005 1.90143 A14 1.88064 0.00000 0.00000 0.00002 0.00003 1.88067 A15 1.99945 0.00002 0.00006 0.00009 0.00016 1.99960 A16 1.85448 0.00000 0.00000 -0.00009 -0.00009 1.85439 A17 1.91973 -0.00001 -0.00001 -0.00003 -0.00005 1.91969 A18 1.90221 -0.00001 -0.00001 -0.00002 -0.00003 1.90218 A19 1.90950 0.00000 -0.00001 0.00002 0.00001 1.90951 A20 1.93209 0.00000 -0.00001 0.00004 0.00003 1.93212 A21 1.97721 0.00000 0.00002 -0.00003 -0.00001 1.97720 A22 1.86420 0.00000 -0.00001 -0.00003 -0.00003 1.86417 A23 1.87917 0.00001 0.00007 -0.00003 0.00004 1.87921 A24 1.89756 0.00000 -0.00006 0.00003 -0.00003 1.89753 A25 1.95990 0.00000 0.00000 -0.00004 -0.00004 1.95986 A26 1.96372 0.00000 0.00001 0.00005 0.00007 1.96379 A27 1.88723 0.00000 0.00006 -0.00009 -0.00004 1.88719 A28 1.90832 0.00001 0.00008 0.00010 0.00019 1.90851 A29 1.86962 -0.00001 -0.00009 -0.00002 -0.00011 1.86951 A30 1.87034 -0.00001 -0.00008 -0.00001 -0.00008 1.87025 A31 1.93010 0.00000 0.00002 -0.00004 -0.00003 1.93007 A32 1.93452 0.00001 0.00004 0.00007 0.00011 1.93463 A33 1.91967 -0.00001 -0.00009 0.00001 -0.00007 1.91960 A34 1.89785 -0.00001 0.00001 -0.00002 0.00000 1.89785 A35 1.89741 0.00000 0.00001 -0.00001 -0.00001 1.89741 A36 1.88321 0.00000 0.00001 -0.00001 0.00000 1.88321 A37 1.89527 0.00000 -0.00001 0.00000 -0.00001 1.89526 A38 1.95158 -0.00001 0.00002 -0.00011 -0.00009 1.95149 D1 0.99215 0.00000 0.00000 0.00008 0.00009 0.99224 D2 -3.13212 0.00000 0.00004 0.00023 0.00027 -3.13185 D3 -1.11324 0.00000 0.00005 0.00006 0.00011 -1.11314 D4 -1.09608 0.00000 0.00003 0.00008 0.00011 -1.09597 D5 1.06283 0.00001 0.00006 0.00023 0.00029 1.06312 D6 3.08171 0.00000 0.00007 0.00005 0.00013 3.08184 D7 3.08709 0.00000 -0.00002 0.00006 0.00004 3.08714 D8 -1.03717 0.00000 0.00001 0.00021 0.00022 -1.03695 D9 0.98170 0.00000 0.00003 0.00003 0.00006 0.98176 D10 0.98683 0.00000 -0.00007 -0.00022 -0.00028 0.98655 D11 -1.01810 0.00000 -0.00004 -0.00013 -0.00017 -1.01828 D12 -3.13802 0.00000 -0.00008 -0.00019 -0.00026 -3.13828 D13 -1.15534 0.00000 -0.00012 -0.00028 -0.00040 -1.15575 D14 3.12291 0.00000 -0.00010 -0.00019 -0.00029 3.12262 D15 1.00300 0.00000 -0.00014 -0.00025 -0.00039 1.00261 D16 3.09029 0.00000 -0.00009 -0.00028 -0.00038 3.08992 D17 1.08536 0.00000 -0.00007 -0.00020 -0.00027 1.08510 D18 -1.03455 0.00000 -0.00011 -0.00025 -0.00036 -1.03491 D19 -1.16943 0.00000 0.00028 0.00029 0.00057 -1.16885 D20 3.00758 0.00000 0.00023 0.00030 0.00053 3.00810 D21 0.92650 0.00000 0.00024 0.00026 0.00050 0.92700 D22 0.96413 0.00000 0.00034 0.00038 0.00072 0.96485 D23 -1.14205 0.00000 0.00029 0.00038 0.00067 -1.14138 D24 3.06006 0.00000 0.00031 0.00034 0.00065 3.06071 D25 3.04831 0.00000 0.00028 0.00047 0.00075 3.04906 D26 0.94213 0.00000 0.00023 0.00047 0.00070 0.94283 D27 -1.13895 0.00000 0.00025 0.00043 0.00068 -1.13827 D28 0.89389 0.00001 0.00097 0.00108 0.00205 0.89594 D29 -1.20751 0.00001 0.00096 0.00108 0.00204 -1.20547 D30 2.96719 0.00000 0.00100 0.00095 0.00195 2.96914 D31 0.85927 0.00000 -0.00006 -0.00006 -0.00012 0.85915 D32 -1.19056 0.00000 -0.00004 -0.00006 -0.00010 -1.19066 D33 2.95591 0.00000 0.00004 -0.00011 -0.00007 2.95584 D34 3.00782 0.00000 -0.00010 0.00000 -0.00010 3.00772 D35 0.95799 0.00000 -0.00008 -0.00001 -0.00008 0.95791 D36 -1.17873 0.00000 0.00000 -0.00005 -0.00005 -1.17878 D37 -1.24878 -0.00001 -0.00010 -0.00014 -0.00025 -1.24903 D38 2.98458 0.00000 -0.00008 -0.00014 -0.00023 2.98435 D39 0.84786 0.00000 0.00000 -0.00019 -0.00019 0.84766 D40 -3.08958 -0.00001 -0.00013 0.00009 -0.00004 -3.08962 D41 -0.92756 0.00001 0.00000 0.00023 0.00023 -0.92733 D42 1.13460 0.00000 -0.00005 0.00019 0.00014 1.13474 D43 -0.97575 -0.00001 -0.00008 0.00007 -0.00001 -0.97576 D44 1.18626 0.00001 0.00005 0.00021 0.00026 1.18652 D45 -3.03477 0.00000 0.00000 0.00017 0.00017 -3.03459 D46 1.03782 -0.00001 -0.00008 0.00003 -0.00004 1.03777 D47 -3.08335 0.00001 0.00005 0.00018 0.00023 -3.08312 D48 -1.02120 0.00000 0.00000 0.00014 0.00014 -1.02106 D49 -3.07245 0.00000 0.00062 0.00066 0.00128 -3.07117 D50 1.09478 0.00001 0.00063 0.00078 0.00141 1.09619 D51 -0.95153 0.00000 0.00062 0.00067 0.00129 -0.95024 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002707 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-6.830981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.326168 -1.651513 -1.420633 2 6 0 2.532768 -1.362609 -0.387193 3 1 0 2.250700 -2.198156 0.253921 4 1 0 3.603750 -1.190768 -0.283890 5 6 0 1.760169 -0.101086 -0.012633 6 6 0 0.258540 -0.333829 -0.237746 7 1 0 -0.055815 -1.204557 0.340917 8 1 0 0.115648 -0.598157 -1.291604 9 6 0 -0.625471 0.861780 0.097954 10 1 0 -0.221512 1.756635 -0.378668 11 1 0 -0.627519 1.050290 1.172651 12 6 0 -2.052379 0.698645 -0.368172 13 1 0 -2.656672 1.582550 -0.166461 14 1 0 -2.119686 0.449001 -1.427607 15 6 0 2.065623 0.300075 1.423468 16 1 0 1.671287 -0.439795 2.120239 17 1 0 1.627059 1.268828 1.656743 18 1 0 3.142634 0.376694 1.567568 19 8 0 2.207805 0.993714 -0.815410 20 1 0 2.180902 0.728603 -1.736036 21 8 0 -2.644534 -0.400004 0.368403 22 8 0 -3.852387 -0.658481 -0.037638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092771 0.000000 3 H 1.763136 1.090288 0.000000 4 H 1.771069 1.089589 1.770540 0.000000 5 C 2.169480 1.525990 2.170110 2.158651 0.000000 6 C 2.722241 2.500566 2.772391 3.453534 1.536143 7 H 2.996109 2.693675 2.512931 3.712545 2.154170 8 H 2.452062 2.691620 3.083358 3.678795 2.141798 9 C 4.163523 3.893295 4.202368 4.716467 2.574999 10 H 4.380848 4.161227 4.706631 4.829989 2.740833 11 H 4.769605 4.271136 4.436284 5.004746 2.903725 12 C 5.079625 5.027196 5.224457 5.963956 3.911713 13 H 6.071310 5.971011 6.209088 6.848209 4.729354 14 H 4.917095 5.099972 5.379150 6.062561 4.166296 15 C 3.459117 2.502246 2.764643 2.739254 1.522043 16 H 3.799330 2.807303 2.628820 3.174619 2.161427 17 H 4.299697 3.452890 3.791678 3.704454 2.163608 18 H 3.702646 2.686671 3.025073 2.469304 2.153257 19 O 2.716161 2.416864 3.366504 2.646344 1.429481 20 H 2.405313 2.513236 3.539876 2.795927 1.958448 21 O 5.429070 5.319961 5.216299 6.331812 4.431248 22 O 6.408848 6.433365 6.301054 7.479167 5.640222 6 7 8 9 10 6 C 0.000000 7 H 1.091713 0.000000 8 H 1.095858 1.749928 0.000000 9 C 1.524353 2.157148 2.147451 0.000000 10 H 2.149500 3.051871 2.547974 1.091383 0.000000 11 H 2.165666 2.470418 3.056506 1.091107 1.752243 12 C 2.534435 2.848026 2.689751 1.509951 2.114598 13 H 3.489421 3.845759 3.702322 2.171452 2.450581 14 H 2.772103 3.181429 2.472196 2.174949 2.532438 15 C 2.535155 2.817150 3.461335 3.051964 3.255802 16 H 2.750850 2.594943 3.753101 3.325482 3.827731 17 H 2.833803 3.268195 3.802992 2.769368 2.792501 18 H 3.475917 3.772944 4.276429 4.073535 4.124263 19 O 2.428106 3.360575 2.671691 2.979781 2.583480 20 H 2.658779 3.612996 2.494611 3.355143 2.944637 21 O 2.966418 2.711001 3.226994 2.396218 3.328700 22 O 4.128579 3.854278 4.161895 3.569674 4.374053 11 12 13 14 15 11 H 0.000000 12 C 2.127914 0.000000 13 H 2.488772 1.089562 0.000000 14 H 3.057688 1.090530 1.778701 0.000000 15 C 2.806910 4.508522 5.145162 5.066322 0.000000 16 H 2.898756 4.621030 5.296235 5.267698 1.090137 17 H 2.316295 4.238354 4.666138 4.921730 1.088687 18 H 3.850161 5.553278 6.171945 6.055436 1.089306 19 O 3.463329 4.293746 4.942773 4.404392 2.348175 20 H 4.056004 4.448889 5.157026 4.320689 3.190516 21 O 2.611230 1.449214 2.053473 2.054733 4.877382 22 O 3.845059 2.278393 2.543335 2.482093 6.170616 16 17 18 19 20 16 H 0.000000 17 H 1.770926 0.000000 18 H 1.771147 1.760916 0.000000 19 O 3.310716 2.554310 2.633098 0.000000 20 H 4.061492 3.479876 3.458694 0.958415 0.000000 21 O 4.657985 4.763541 5.960921 5.185466 5.383981 22 O 5.934242 6.050601 7.251110 6.329345 6.419434 21 22 21 O 0.000000 22 O 1.300226 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.312134 1.696082 -1.369074 2 6 0 -2.521377 1.376367 -0.345284 3 1 0 -2.238735 2.191407 0.321462 4 1 0 -3.592931 1.203868 -0.249267 5 6 0 -1.752268 0.102312 -0.007791 6 6 0 -0.249699 0.338422 -0.222900 7 1 0 0.065430 1.190453 0.382554 8 1 0 -0.104175 0.634336 -1.267966 9 6 0 0.631043 -0.868818 0.077964 10 1 0 0.226059 -1.747865 -0.426399 11 1 0 0.630585 -1.089909 1.146436 12 6 0 2.059209 -0.694792 -0.380303 13 1 0 2.661176 -1.585773 -0.204417 14 1 0 2.129126 -0.413215 -1.431531 15 6 0 -2.061395 -0.341625 1.414874 16 1 0 -1.666802 0.375840 2.134555 17 1 0 -1.625403 -1.318002 1.619419 18 1 0 -3.138850 -0.420172 1.554552 19 8 0 -2.200729 -0.966576 -0.844318 20 1 0 -2.171453 -0.673667 -1.756407 21 8 0 2.652327 0.379632 0.390440 22 8 0 3.861531 0.647621 -0.005283 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4503062 0.6598549 0.6403640 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.4306145196 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 482.4162697940 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r084-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000306 0.000019 0.000009 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) = -462.046192383 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000006 -0.000002208 -0.000004002 2 6 -0.000001570 0.000010700 -0.000000349 3 1 -0.000000398 -0.000005746 0.000001024 4 1 0.000001869 0.000000470 0.000000195 5 6 -0.000020883 -0.000038009 0.000021772 6 6 0.000019797 0.000012902 -0.000001622 7 1 -0.000002926 -0.000006843 0.000001839 8 1 -0.000000516 -0.000002509 -0.000004305 9 6 -0.000005542 -0.000002301 -0.000003231 10 1 0.000003275 0.000005523 0.000001209 11 1 0.000001703 0.000001043 0.000006084 12 6 0.000028947 0.000034806 -0.000019323 13 1 -0.000002857 -0.000001089 0.000004105 14 1 -0.000002472 -0.000006581 -0.000000124 15 6 0.000000924 0.000005285 -0.000013155 16 1 -0.000002608 -0.000004519 0.000003828 17 1 -0.000003391 0.000001975 0.000004633 18 1 0.000002838 -0.000000025 0.000000344 19 8 0.000010532 0.000028205 -0.000008378 20 1 -0.000002641 -0.000002133 -0.000004039 21 8 -0.000074529 -0.000033584 -0.000007266 22 8 0.000050452 0.000004640 0.000020764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074529 RMS 0.000015969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054522 RMS 0.000007670 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.72D-08 DEPred=-6.83D-08 R= 8.37D-01 Trust test= 8.37D-01 RLast= 4.81D-03 DXMaxT set to 3.10D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00238 0.00287 0.00310 0.00351 0.00459 Eigenvalues --- 0.00515 0.00884 0.03494 0.03541 0.04240 Eigenvalues --- 0.04761 0.04872 0.05158 0.05300 0.05519 Eigenvalues --- 0.05566 0.05574 0.05660 0.06030 0.07569 Eigenvalues --- 0.08486 0.08725 0.11376 0.12339 0.12427 Eigenvalues --- 0.13576 0.15748 0.15989 0.15999 0.16006 Eigenvalues --- 0.16031 0.16090 0.16452 0.16516 0.17142 Eigenvalues --- 0.22012 0.22569 0.23053 0.26881 0.27556 Eigenvalues --- 0.29102 0.29202 0.30380 0.31489 0.33671 Eigenvalues --- 0.33955 0.34078 0.34151 0.34204 0.34255 Eigenvalues --- 0.34291 0.34301 0.34346 0.34380 0.34598 Eigenvalues --- 0.35970 0.38292 0.38971 0.53350 0.66133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.05380815D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22236 -0.22882 -0.03806 0.02213 0.02239 Iteration 1 RMS(Cart)= 0.00014377 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06504 0.00000 -0.00002 0.00002 0.00000 2.06504 R2 2.06035 0.00001 -0.00001 0.00002 0.00001 2.06036 R3 2.05902 0.00000 -0.00002 0.00002 -0.00001 2.05902 R4 2.88370 0.00000 -0.00001 -0.00001 -0.00002 2.88368 R5 2.90289 -0.00002 -0.00004 -0.00005 -0.00009 2.90280 R6 2.87625 0.00000 -0.00002 -0.00002 -0.00004 2.87621 R7 2.70133 0.00003 0.00009 0.00002 0.00011 2.70144 R8 2.06304 0.00001 -0.00001 0.00003 0.00002 2.06305 R9 2.07087 0.00000 -0.00002 0.00002 0.00001 2.07088 R10 2.88061 0.00000 0.00000 0.00000 0.00000 2.88061 R11 2.06241 0.00001 -0.00002 0.00003 0.00001 2.06242 R12 2.06189 0.00001 -0.00001 0.00002 0.00001 2.06190 R13 2.85339 0.00000 -0.00002 0.00002 -0.00001 2.85339 R14 2.05897 0.00000 -0.00003 0.00002 -0.00001 2.05896 R15 2.06080 0.00000 -0.00003 0.00002 -0.00002 2.06079 R16 2.73862 0.00004 0.00007 0.00008 0.00015 2.73876 R17 2.06006 0.00001 -0.00002 0.00003 0.00001 2.06007 R18 2.05732 0.00000 -0.00002 0.00002 0.00000 2.05732 R19 2.05849 0.00000 -0.00002 0.00002 0.00000 2.05849 R20 1.81114 0.00001 -0.00003 0.00003 0.00000 1.81114 R21 2.45707 -0.00005 -0.00003 -0.00005 -0.00008 2.45699 A1 1.88029 0.00000 -0.00002 0.00000 -0.00002 1.88028 A2 1.89356 0.00000 -0.00001 0.00000 -0.00001 1.89355 A3 1.93367 0.00000 0.00000 0.00001 0.00001 1.93368 A4 1.89590 0.00000 -0.00001 0.00000 0.00000 1.89590 A5 1.93716 0.00000 0.00001 0.00001 0.00002 1.93718 A6 1.92197 0.00000 0.00003 -0.00003 0.00000 1.92197 A7 1.91102 0.00000 0.00003 0.00001 0.00004 1.91105 A8 1.92610 0.00000 0.00002 0.00002 0.00003 1.92614 A9 1.91426 0.00000 -0.00002 0.00000 -0.00002 1.91424 A10 1.95453 0.00000 0.00002 0.00001 0.00003 1.95456 A11 1.91755 0.00000 -0.00003 -0.00001 -0.00004 1.91751 A12 1.83918 0.00000 -0.00002 -0.00002 -0.00005 1.83913 A13 1.90143 0.00000 -0.00001 0.00001 0.00000 1.90143 A14 1.88067 0.00000 0.00000 0.00001 0.00001 1.88068 A15 1.99960 0.00000 0.00004 -0.00003 0.00001 1.99962 A16 1.85439 0.00000 -0.00002 -0.00001 -0.00003 1.85436 A17 1.91969 0.00000 -0.00001 0.00001 0.00000 1.91968 A18 1.90218 0.00000 -0.00001 0.00002 0.00001 1.90219 A19 1.90951 0.00000 -0.00001 0.00001 0.00000 1.90951 A20 1.93212 0.00000 0.00001 -0.00001 0.00000 1.93211 A21 1.97720 0.00000 0.00000 -0.00001 -0.00001 1.97718 A22 1.86417 0.00000 -0.00001 -0.00002 -0.00003 1.86414 A23 1.87921 0.00000 0.00002 0.00003 0.00004 1.87925 A24 1.89753 0.00000 -0.00001 0.00001 0.00000 1.89753 A25 1.95986 0.00000 0.00001 0.00001 0.00002 1.95987 A26 1.96379 0.00000 0.00001 0.00003 0.00004 1.96384 A27 1.88719 0.00000 -0.00001 0.00002 0.00000 1.88719 A28 1.90851 0.00000 0.00007 0.00000 0.00007 1.90858 A29 1.86951 0.00000 -0.00005 -0.00002 -0.00007 1.86945 A30 1.87025 0.00000 -0.00004 -0.00004 -0.00008 1.87018 A31 1.93007 0.00000 0.00000 -0.00001 -0.00001 1.93006 A32 1.93463 0.00000 0.00004 0.00000 0.00004 1.93467 A33 1.91960 0.00000 -0.00002 0.00000 -0.00002 1.91958 A34 1.89785 0.00000 -0.00001 0.00000 -0.00002 1.89783 A35 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A36 1.88321 0.00000 0.00000 0.00001 0.00001 1.88322 A37 1.89526 0.00000 0.00001 -0.00006 -0.00005 1.89521 A38 1.95149 0.00002 -0.00002 0.00009 0.00007 1.95156 D1 0.99224 0.00000 -0.00002 0.00002 -0.00001 0.99223 D2 -3.13185 0.00000 0.00003 0.00005 0.00008 -3.13177 D3 -1.11314 0.00000 0.00000 0.00003 0.00004 -1.11310 D4 -1.09597 0.00000 -0.00001 0.00000 0.00000 -1.09598 D5 1.06312 0.00000 0.00005 0.00003 0.00009 1.06321 D6 3.08184 0.00000 0.00002 0.00002 0.00004 3.08188 D7 3.08714 0.00000 -0.00002 0.00001 -0.00001 3.08713 D8 -1.03695 0.00000 0.00004 0.00004 0.00008 -1.03687 D9 0.98176 0.00000 0.00001 0.00002 0.00003 0.98179 D10 0.98655 0.00000 -0.00002 0.00010 0.00008 0.98663 D11 -1.01828 0.00000 0.00001 0.00010 0.00011 -1.01817 D12 -3.13828 0.00000 -0.00001 0.00009 0.00008 -3.13820 D13 -1.15575 0.00000 -0.00007 0.00006 -0.00001 -1.15576 D14 3.12262 0.00000 -0.00005 0.00006 0.00002 3.12263 D15 1.00261 0.00000 -0.00006 0.00006 -0.00001 1.00260 D16 3.08992 0.00000 -0.00004 0.00009 0.00005 3.08997 D17 1.08510 0.00000 -0.00001 0.00009 0.00008 1.08518 D18 -1.03491 0.00000 -0.00003 0.00009 0.00006 -1.03486 D19 -1.16885 0.00000 0.00014 0.00009 0.00023 -1.16862 D20 3.00810 0.00000 0.00014 0.00010 0.00024 3.00834 D21 0.92700 0.00000 0.00013 0.00008 0.00021 0.92721 D22 0.96485 0.00000 0.00021 0.00012 0.00033 0.96518 D23 -1.14138 0.00000 0.00020 0.00013 0.00033 -1.14105 D24 3.06071 0.00000 0.00019 0.00011 0.00031 3.06102 D25 3.04906 0.00000 0.00017 0.00010 0.00026 3.04933 D26 0.94283 0.00000 0.00016 0.00010 0.00027 0.94310 D27 -1.13827 0.00000 0.00016 0.00009 0.00025 -1.13803 D28 0.89594 0.00000 0.00013 0.00032 0.00044 0.89638 D29 -1.20547 0.00000 0.00012 0.00031 0.00044 -1.20503 D30 2.96914 0.00000 0.00012 0.00032 0.00045 2.96959 D31 0.85915 0.00000 0.00000 0.00003 0.00003 0.85918 D32 -1.19066 0.00000 0.00001 0.00006 0.00007 -1.19059 D33 2.95584 0.00000 0.00001 0.00007 0.00008 2.95592 D34 3.00772 0.00000 0.00001 0.00003 0.00004 3.00775 D35 0.95791 0.00000 0.00002 0.00005 0.00007 0.95798 D36 -1.17878 0.00000 0.00002 0.00006 0.00008 -1.17870 D37 -1.24903 0.00000 -0.00003 0.00003 0.00001 -1.24902 D38 2.98435 0.00000 -0.00002 0.00006 0.00004 2.98439 D39 0.84766 0.00000 -0.00001 0.00007 0.00005 0.84772 D40 -3.08962 0.00000 0.00000 0.00006 0.00005 -3.08957 D41 -0.92733 0.00000 0.00010 0.00009 0.00019 -0.92714 D42 1.13474 0.00000 0.00006 0.00007 0.00012 1.13486 D43 -0.97576 0.00000 0.00000 0.00008 0.00008 -0.97569 D44 1.18652 0.00000 0.00010 0.00011 0.00021 1.18674 D45 -3.03459 0.00000 0.00006 0.00009 0.00015 -3.03445 D46 1.03777 0.00000 -0.00001 0.00008 0.00007 1.03784 D47 -3.08312 0.00000 0.00010 0.00011 0.00021 -3.08292 D48 -1.02106 0.00000 0.00005 0.00009 0.00014 -1.02092 D49 -3.07117 0.00000 0.00008 0.00020 0.00028 -3.07089 D50 1.09619 0.00000 0.00010 0.00020 0.00030 1.09649 D51 -0.95024 0.00000 0.00007 0.00022 0.00029 -0.94995 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.179787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.526 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R6 R(5,15) 1.522 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4295 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.51 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4492 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9584 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3002 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.7328 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.493 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7914 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6269 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9912 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1206 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4932 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3575 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6792 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.986 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8678 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3773 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.944 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7544 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.5688 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2488 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9899 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.987 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.4069 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7022 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.2851 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.809 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.6709 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7205 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2916 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.5171 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.1278 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3496 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1151 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1577 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.5848 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8462 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9851 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7388 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7134 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.5905 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8119 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.851 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.4418 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.778 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.7947 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.9125 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.5763 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.88 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.4128 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.2509 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.5249 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.3429 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.8104 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.2193 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.9129 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 57.4454 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.0392 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.1714 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.2961 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.9703 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.3516 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.1133 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.2821 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.396 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.3657 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.6983 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.0202 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.2181 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 51.3336 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -69.0681 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 170.1191 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 49.2258 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.2196 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 169.3572 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.3295 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.8841 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -67.5391 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -71.564 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 170.9907 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 48.5674 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -177.0221 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -53.1322 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 65.0157 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -55.9071 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 67.9828 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -173.8694 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 59.46 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -176.65 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -58.5022 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -175.9653 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 62.8072 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -54.4446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.326168 -1.651513 -1.420633 2 6 0 2.532768 -1.362609 -0.387193 3 1 0 2.250700 -2.198156 0.253921 4 1 0 3.603750 -1.190768 -0.283890 5 6 0 1.760169 -0.101086 -0.012633 6 6 0 0.258540 -0.333829 -0.237746 7 1 0 -0.055815 -1.204557 0.340917 8 1 0 0.115648 -0.598157 -1.291604 9 6 0 -0.625471 0.861780 0.097954 10 1 0 -0.221512 1.756635 -0.378668 11 1 0 -0.627519 1.050290 1.172651 12 6 0 -2.052379 0.698645 -0.368172 13 1 0 -2.656672 1.582550 -0.166461 14 1 0 -2.119686 0.449001 -1.427607 15 6 0 2.065623 0.300075 1.423468 16 1 0 1.671287 -0.439795 2.120239 17 1 0 1.627059 1.268828 1.656743 18 1 0 3.142634 0.376694 1.567568 19 8 0 2.207805 0.993714 -0.815410 20 1 0 2.180902 0.728603 -1.736036 21 8 0 -2.644534 -0.400004 0.368403 22 8 0 -3.852387 -0.658481 -0.037638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092771 0.000000 3 H 1.763136 1.090288 0.000000 4 H 1.771069 1.089589 1.770540 0.000000 5 C 2.169480 1.525990 2.170110 2.158651 0.000000 6 C 2.722241 2.500566 2.772391 3.453534 1.536143 7 H 2.996109 2.693675 2.512931 3.712545 2.154170 8 H 2.452062 2.691620 3.083358 3.678795 2.141798 9 C 4.163523 3.893295 4.202368 4.716467 2.574999 10 H 4.380848 4.161227 4.706631 4.829989 2.740833 11 H 4.769605 4.271136 4.436284 5.004746 2.903725 12 C 5.079625 5.027196 5.224457 5.963956 3.911713 13 H 6.071310 5.971011 6.209088 6.848209 4.729354 14 H 4.917095 5.099972 5.379150 6.062561 4.166296 15 C 3.459117 2.502246 2.764643 2.739254 1.522043 16 H 3.799330 2.807303 2.628820 3.174619 2.161427 17 H 4.299697 3.452890 3.791678 3.704454 2.163608 18 H 3.702646 2.686671 3.025073 2.469304 2.153257 19 O 2.716161 2.416864 3.366504 2.646344 1.429481 20 H 2.405313 2.513236 3.539876 2.795927 1.958448 21 O 5.429070 5.319961 5.216299 6.331812 4.431248 22 O 6.408848 6.433365 6.301054 7.479167 5.640222 6 7 8 9 10 6 C 0.000000 7 H 1.091713 0.000000 8 H 1.095858 1.749928 0.000000 9 C 1.524353 2.157148 2.147451 0.000000 10 H 2.149500 3.051871 2.547974 1.091383 0.000000 11 H 2.165666 2.470418 3.056506 1.091107 1.752243 12 C 2.534435 2.848026 2.689751 1.509951 2.114598 13 H 3.489421 3.845759 3.702322 2.171452 2.450581 14 H 2.772103 3.181429 2.472196 2.174949 2.532438 15 C 2.535155 2.817150 3.461335 3.051964 3.255802 16 H 2.750850 2.594943 3.753101 3.325482 3.827731 17 H 2.833803 3.268195 3.802992 2.769368 2.792501 18 H 3.475917 3.772944 4.276429 4.073535 4.124263 19 O 2.428106 3.360575 2.671691 2.979781 2.583480 20 H 2.658779 3.612996 2.494611 3.355143 2.944637 21 O 2.966418 2.711001 3.226994 2.396218 3.328700 22 O 4.128579 3.854278 4.161895 3.569674 4.374053 11 12 13 14 15 11 H 0.000000 12 C 2.127914 0.000000 13 H 2.488772 1.089562 0.000000 14 H 3.057688 1.090530 1.778701 0.000000 15 C 2.806910 4.508522 5.145162 5.066322 0.000000 16 H 2.898756 4.621030 5.296235 5.267698 1.090137 17 H 2.316295 4.238354 4.666138 4.921730 1.088687 18 H 3.850161 5.553278 6.171945 6.055436 1.089306 19 O 3.463329 4.293746 4.942773 4.404392 2.348175 20 H 4.056004 4.448889 5.157026 4.320689 3.190516 21 O 2.611230 1.449214 2.053473 2.054733 4.877382 22 O 3.845059 2.278393 2.543335 2.482093 6.170616 16 17 18 19 20 16 H 0.000000 17 H 1.770926 0.000000 18 H 1.771147 1.760916 0.000000 19 O 3.310716 2.554310 2.633098 0.000000 20 H 4.061492 3.479876 3.458694 0.958415 0.000000 21 O 4.657985 4.763541 5.960921 5.185466 5.383981 22 O 5.934242 6.050601 7.251110 6.329345 6.419434 21 22 21 O 0.000000 22 O 1.300226 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.312134 1.696082 -1.369074 2 6 0 -2.521377 1.376367 -0.345284 3 1 0 -2.238735 2.191407 0.321462 4 1 0 -3.592931 1.203868 -0.249267 5 6 0 -1.752268 0.102312 -0.007791 6 6 0 -0.249699 0.338422 -0.222900 7 1 0 0.065430 1.190453 0.382554 8 1 0 -0.104175 0.634336 -1.267966 9 6 0 0.631043 -0.868818 0.077964 10 1 0 0.226059 -1.747865 -0.426399 11 1 0 0.630585 -1.089909 1.146436 12 6 0 2.059209 -0.694792 -0.380303 13 1 0 2.661176 -1.585773 -0.204417 14 1 0 2.129126 -0.413215 -1.431531 15 6 0 -2.061395 -0.341625 1.414874 16 1 0 -1.666802 0.375840 2.134555 17 1 0 -1.625403 -1.318002 1.619419 18 1 0 -3.138850 -0.420172 1.554552 19 8 0 -2.200729 -0.966576 -0.844318 20 1 0 -2.171453 -0.673667 -1.756407 21 8 0 2.652327 0.379632 0.390440 22 8 0 3.861531 0.647621 -0.005283 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4503062 0.6598549 0.6403640 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37313 -19.32027 -19.25652 -10.35246 -10.35090 Alpha occ. eigenvalues -- -10.29788 -10.29140 -10.28169 -10.27647 -1.30744 Alpha occ. eigenvalues -- -1.13457 -0.99108 -0.91225 -0.86340 -0.79977 Alpha occ. eigenvalues -- -0.78653 -0.71280 -0.67336 -0.62309 -0.61823 Alpha occ. eigenvalues -- -0.58303 -0.57961 -0.55852 -0.54622 -0.53061 Alpha occ. eigenvalues -- -0.50601 -0.49391 -0.47564 -0.46462 -0.46268 Alpha occ. eigenvalues -- -0.45251 -0.43233 -0.43045 -0.40740 -0.36815 Alpha occ. eigenvalues -- -0.36513 -0.36393 Alpha virt. eigenvalues -- 0.02582 0.03329 0.03518 0.04336 0.04968 Alpha virt. eigenvalues -- 0.05254 0.05527 0.05876 0.06649 0.07230 Alpha virt. eigenvalues -- 0.07730 0.08082 0.09154 0.10230 0.10602 Alpha virt. eigenvalues -- 0.10965 0.11137 0.11760 0.12115 0.12548 Alpha virt. eigenvalues -- 0.12913 0.13127 0.13652 0.13787 0.14058 Alpha virt. eigenvalues -- 0.14659 0.14978 0.15550 0.15966 0.16319 Alpha virt. eigenvalues -- 0.17081 0.17108 0.18261 0.18412 0.19360 Alpha virt. eigenvalues -- 0.19965 0.20259 0.20542 0.20914 0.21928 Alpha virt. eigenvalues -- 0.22007 0.22865 0.23048 0.23223 0.23409 Alpha virt. eigenvalues -- 0.24216 0.24430 0.24612 0.25374 0.25871 Alpha virt. eigenvalues -- 0.26170 0.27103 0.27345 0.28393 0.28763 Alpha virt. eigenvalues -- 0.29234 0.29650 0.30097 0.30630 0.30786 Alpha virt. eigenvalues -- 0.31203 0.31755 0.32193 0.32554 0.33096 Alpha virt. eigenvalues -- 0.33449 0.34058 0.34423 0.35066 0.35764 Alpha virt. eigenvalues -- 0.35957 0.36234 0.36819 0.37182 0.37584 Alpha virt. eigenvalues -- 0.38160 0.38548 0.39226 0.39393 0.39678 Alpha virt. eigenvalues -- 0.40057 0.40350 0.40845 0.41226 0.41895 Alpha virt. eigenvalues -- 0.41908 0.42493 0.42849 0.43292 0.44054 Alpha virt. eigenvalues -- 0.44814 0.44932 0.45315 0.45527 0.46316 Alpha virt. eigenvalues -- 0.47047 0.47163 0.47496 0.48256 0.48803 Alpha virt. eigenvalues -- 0.49017 0.49234 0.50198 0.50731 0.50811 Alpha virt. eigenvalues -- 0.51392 0.51939 0.52181 0.53033 0.53580 Alpha virt. eigenvalues -- 0.54344 0.54479 0.55391 0.55674 0.56105 Alpha virt. eigenvalues -- 0.56744 0.57162 0.57628 0.57894 0.58378 Alpha virt. eigenvalues -- 0.58864 0.60092 0.60364 0.60794 0.61327 Alpha virt. eigenvalues -- 0.61494 0.62351 0.62641 0.63363 0.63736 Alpha virt. eigenvalues -- 0.64862 0.65812 0.66777 0.66917 0.67987 Alpha virt. eigenvalues -- 0.68706 0.69434 0.70068 0.70817 0.70901 Alpha virt. eigenvalues -- 0.72852 0.73091 0.73715 0.74560 0.75054 Alpha virt. eigenvalues -- 0.75295 0.76092 0.76456 0.76892 0.77311 Alpha virt. eigenvalues -- 0.78280 0.78561 0.79163 0.80406 0.80517 Alpha virt. eigenvalues -- 0.80979 0.81859 0.82475 0.83155 0.83265 Alpha virt. eigenvalues -- 0.84092 0.84341 0.85078 0.85285 0.85963 Alpha virt. eigenvalues -- 0.87172 0.87365 0.88172 0.88858 0.89310 Alpha virt. eigenvalues -- 0.89576 0.90109 0.90591 0.91255 0.91281 Alpha virt. eigenvalues -- 0.91907 0.92970 0.93257 0.93944 0.94783 Alpha virt. eigenvalues -- 0.95049 0.96312 0.96890 0.97433 0.97822 Alpha virt. eigenvalues -- 0.98161 0.98463 0.99104 0.99503 1.00076 Alpha virt. eigenvalues -- 1.01051 1.01553 1.01885 1.02704 1.03373 Alpha virt. eigenvalues -- 1.04156 1.05561 1.06331 1.06798 1.06939 Alpha virt. eigenvalues -- 1.07342 1.08538 1.08702 1.09089 1.10175 Alpha virt. eigenvalues -- 1.10362 1.11590 1.11642 1.12138 1.12358 Alpha virt. eigenvalues -- 1.13181 1.13679 1.14276 1.14812 1.16320 Alpha virt. eigenvalues -- 1.17014 1.17455 1.18311 1.18693 1.19161 Alpha virt. eigenvalues -- 1.19503 1.20937 1.21249 1.22013 1.23121 Alpha virt. eigenvalues -- 1.23568 1.24444 1.25019 1.26366 1.26731 Alpha virt. eigenvalues -- 1.27291 1.28696 1.28900 1.29502 1.30971 Alpha virt. eigenvalues -- 1.31553 1.32081 1.32891 1.33546 1.33798 Alpha virt. eigenvalues -- 1.35646 1.36521 1.37082 1.38208 1.39037 Alpha virt. eigenvalues -- 1.39251 1.40196 1.40573 1.41380 1.42072 Alpha virt. eigenvalues -- 1.42431 1.43703 1.43959 1.44424 1.45071 Alpha virt. eigenvalues -- 1.46554 1.47319 1.47978 1.48180 1.49591 Alpha virt. eigenvalues -- 1.50904 1.51723 1.52020 1.52905 1.53815 Alpha virt. eigenvalues -- 1.54422 1.54762 1.55674 1.55911 1.56825 Alpha virt. eigenvalues -- 1.57445 1.57978 1.58344 1.59278 1.59628 Alpha virt. eigenvalues -- 1.59910 1.60852 1.61744 1.62169 1.62931 Alpha virt. eigenvalues -- 1.63480 1.63886 1.64663 1.65220 1.65818 Alpha virt. eigenvalues -- 1.66476 1.66930 1.67015 1.67389 1.68665 Alpha virt. eigenvalues -- 1.69413 1.70061 1.71199 1.71807 1.72936 Alpha virt. eigenvalues -- 1.73012 1.74009 1.74301 1.76263 1.76711 Alpha virt. eigenvalues -- 1.76875 1.77160 1.78075 1.78614 1.79961 Alpha virt. eigenvalues -- 1.80737 1.81308 1.81527 1.82850 1.84257 Alpha virt. eigenvalues -- 1.84778 1.84933 1.86609 1.87828 1.87970 Alpha virt. eigenvalues -- 1.89959 1.90218 1.90497 1.91348 1.92370 Alpha virt. eigenvalues -- 1.93236 1.94152 1.94792 1.95457 1.97139 Alpha virt. eigenvalues -- 1.98056 1.98440 1.98739 2.00067 2.01175 Alpha virt. eigenvalues -- 2.01770 2.02661 2.03827 2.04300 2.06045 Alpha virt. eigenvalues -- 2.06508 2.07312 2.07744 2.08684 2.09122 Alpha virt. eigenvalues -- 2.10344 2.11339 2.11921 2.13529 2.14103 Alpha virt. eigenvalues -- 2.14723 2.15019 2.16134 2.17669 2.17847 Alpha virt. eigenvalues -- 2.18859 2.20407 2.20811 2.21243 2.22718 Alpha virt. eigenvalues -- 2.23214 2.24318 2.26149 2.26879 2.27960 Alpha virt. eigenvalues -- 2.29181 2.29831 2.31405 2.32644 2.34236 Alpha virt. eigenvalues -- 2.34864 2.36113 2.37616 2.37762 2.38941 Alpha virt. eigenvalues -- 2.39526 2.42020 2.42880 2.44008 2.45298 Alpha virt. eigenvalues -- 2.46936 2.47844 2.48155 2.50390 2.51698 Alpha virt. eigenvalues -- 2.54779 2.55237 2.57139 2.59064 2.60782 Alpha virt. eigenvalues -- 2.61798 2.63471 2.65148 2.67255 2.67578 Alpha virt. eigenvalues -- 2.70225 2.71512 2.73031 2.74975 2.77596 Alpha virt. eigenvalues -- 2.80694 2.81875 2.83021 2.83547 2.86874 Alpha virt. eigenvalues -- 2.88716 2.93040 2.93693 2.94992 2.97049 Alpha virt. eigenvalues -- 2.99274 3.00660 3.02216 3.05343 3.08800 Alpha virt. eigenvalues -- 3.09729 3.10553 3.12115 3.16964 3.19642 Alpha virt. eigenvalues -- 3.20351 3.23073 3.25146 3.26553 3.28558 Alpha virt. eigenvalues -- 3.29902 3.31508 3.33581 3.34390 3.35521 Alpha virt. eigenvalues -- 3.36495 3.37511 3.40008 3.40882 3.41846 Alpha virt. eigenvalues -- 3.42771 3.44261 3.46364 3.47276 3.47656 Alpha virt. eigenvalues -- 3.48546 3.50322 3.50898 3.51787 3.53047 Alpha virt. eigenvalues -- 3.54475 3.55743 3.56759 3.57458 3.58821 Alpha virt. eigenvalues -- 3.59926 3.60570 3.62435 3.62814 3.64059 Alpha virt. eigenvalues -- 3.65598 3.66073 3.66539 3.67701 3.68057 Alpha virt. eigenvalues -- 3.69481 3.71414 3.72135 3.72750 3.73892 Alpha virt. eigenvalues -- 3.74716 3.76620 3.77121 3.78668 3.79045 Alpha virt. eigenvalues -- 3.79639 3.81799 3.82626 3.82965 3.84560 Alpha virt. eigenvalues -- 3.85689 3.86491 3.87864 3.88951 3.91271 Alpha virt. eigenvalues -- 3.92609 3.93365 3.93926 3.95055 3.95222 Alpha virt. eigenvalues -- 3.96785 3.97261 3.99183 4.01616 4.02915 Alpha virt. eigenvalues -- 4.03475 4.04036 4.05244 4.06708 4.07979 Alpha virt. eigenvalues -- 4.09069 4.09601 4.11272 4.12787 4.13643 Alpha virt. eigenvalues -- 4.14020 4.14948 4.16794 4.17136 4.20186 Alpha virt. eigenvalues -- 4.21946 4.22351 4.24711 4.25502 4.27044 Alpha virt. eigenvalues -- 4.28241 4.28629 4.31488 4.31714 4.33486 Alpha virt. eigenvalues -- 4.34751 4.36655 4.37632 4.38420 4.40156 Alpha virt. eigenvalues -- 4.41085 4.42183 4.44953 4.45951 4.47119 Alpha virt. eigenvalues -- 4.48646 4.50215 4.51633 4.53310 4.53981 Alpha virt. eigenvalues -- 4.54742 4.56281 4.58193 4.59072 4.61407 Alpha virt. eigenvalues -- 4.61593 4.62252 4.63531 4.64124 4.65413 Alpha virt. eigenvalues -- 4.66899 4.68151 4.68977 4.69382 4.72302 Alpha virt. eigenvalues -- 4.74845 4.75568 4.75937 4.79436 4.80907 Alpha virt. eigenvalues -- 4.82441 4.84582 4.85963 4.87359 4.88331 Alpha virt. eigenvalues -- 4.89371 4.89997 4.91180 4.93192 4.93766 Alpha virt. eigenvalues -- 4.95450 4.98169 4.99544 5.01744 5.02192 Alpha virt. eigenvalues -- 5.05603 5.05997 5.08084 5.08939 5.10076 Alpha virt. eigenvalues -- 5.11511 5.11762 5.12822 5.14358 5.16867 Alpha virt. eigenvalues -- 5.17256 5.18377 5.20366 5.22106 5.23110 Alpha virt. eigenvalues -- 5.24269 5.26332 5.27871 5.30325 5.31114 Alpha virt. eigenvalues -- 5.32634 5.33819 5.35369 5.36695 5.38642 Alpha virt. eigenvalues -- 5.39088 5.39822 5.42627 5.43382 5.45245 Alpha virt. eigenvalues -- 5.46674 5.50056 5.50239 5.52350 5.55152 Alpha virt. eigenvalues -- 5.55641 5.61232 5.62741 5.64088 5.65443 Alpha virt. eigenvalues -- 5.68024 5.69207 5.70799 5.72501 5.77806 Alpha virt. eigenvalues -- 5.80583 5.84664 5.86627 5.89501 5.90149 Alpha virt. eigenvalues -- 5.91795 5.92427 5.95125 5.97529 5.98102 Alpha virt. eigenvalues -- 5.99911 6.02077 6.03037 6.06263 6.09290 Alpha virt. eigenvalues -- 6.12635 6.15215 6.17191 6.19053 6.20956 Alpha virt. eigenvalues -- 6.23881 6.35692 6.39228 6.41952 6.45379 Alpha virt. eigenvalues -- 6.48977 6.50760 6.58024 6.58876 6.60371 Alpha virt. eigenvalues -- 6.60989 6.63402 6.65225 6.66739 6.68478 Alpha virt. eigenvalues -- 6.70677 6.72677 6.73995 6.76587 6.78672 Alpha virt. eigenvalues -- 6.82964 6.87077 6.93179 6.95870 7.05413 Alpha virt. eigenvalues -- 7.06068 7.16710 7.17225 7.19144 7.23663 Alpha virt. eigenvalues -- 7.25205 7.27817 7.34462 7.38589 7.43349 Alpha virt. eigenvalues -- 7.54930 7.67425 7.76589 7.94558 7.95824 Alpha virt. eigenvalues -- 8.27883 8.32705 13.13153 14.57121 16.79395 Alpha virt. eigenvalues -- 17.40372 17.77855 17.81331 18.11210 18.45618 Alpha virt. eigenvalues -- 19.38099 Beta occ. eigenvalues -- -19.36424 -19.30349 -19.25652 -10.35246 -10.35126 Beta occ. eigenvalues -- -10.29789 -10.29140 -10.28169 -10.27647 -1.27909 Beta occ. eigenvalues -- -1.13456 -0.96472 -0.90804 -0.85539 -0.79977 Beta occ. eigenvalues -- -0.78026 -0.70952 -0.67289 -0.60471 -0.60205 Beta occ. eigenvalues -- -0.57457 -0.56450 -0.55656 -0.54048 -0.52055 Beta occ. eigenvalues -- -0.49805 -0.47800 -0.46906 -0.46318 -0.45970 Beta occ. eigenvalues -- -0.44612 -0.43185 -0.42437 -0.40673 -0.36611 Beta occ. eigenvalues -- -0.34763 Beta virt. eigenvalues -- -0.03084 0.02599 0.03380 0.03543 0.04356 Beta virt. eigenvalues -- 0.05043 0.05290 0.05563 0.05893 0.06651 Beta virt. eigenvalues -- 0.07325 0.07735 0.08104 0.09164 0.10271 Beta virt. eigenvalues -- 0.10639 0.10995 0.11200 0.11772 0.12135 Beta virt. eigenvalues -- 0.12612 0.12947 0.13185 0.13688 0.13952 Beta virt. eigenvalues -- 0.14125 0.14685 0.15143 0.15623 0.16011 Beta virt. eigenvalues -- 0.16366 0.17121 0.17262 0.18266 0.18455 Beta virt. eigenvalues -- 0.19459 0.20000 0.20334 0.20673 0.21201 Beta virt. eigenvalues -- 0.21959 0.22264 0.22922 0.23210 0.23375 Beta virt. eigenvalues -- 0.23769 0.24387 0.24493 0.24830 0.25545 Beta virt. eigenvalues -- 0.26139 0.26250 0.27280 0.27403 0.28428 Beta virt. eigenvalues -- 0.28773 0.29275 0.29763 0.30224 0.30768 Beta virt. eigenvalues -- 0.30809 0.31215 0.31808 0.32264 0.32583 Beta virt. eigenvalues -- 0.33115 0.33478 0.34104 0.34440 0.35182 Beta virt. eigenvalues -- 0.35806 0.35988 0.36261 0.36861 0.37229 Beta virt. eigenvalues -- 0.37604 0.38181 0.38550 0.39244 0.39437 Beta virt. eigenvalues -- 0.39713 0.40073 0.40376 0.40891 0.41249 Beta virt. eigenvalues -- 0.41925 0.41937 0.42530 0.42922 0.43323 Beta virt. eigenvalues -- 0.44095 0.44839 0.44991 0.45361 0.45558 Beta virt. eigenvalues -- 0.46371 0.47094 0.47186 0.47566 0.48283 Beta virt. eigenvalues -- 0.48836 0.49033 0.49243 0.50228 0.50757 Beta virt. eigenvalues -- 0.50864 0.51450 0.51950 0.52230 0.53085 Beta virt. eigenvalues -- 0.53594 0.54370 0.54523 0.55430 0.55694 Beta virt. eigenvalues -- 0.56136 0.56790 0.57252 0.57635 0.57916 Beta virt. eigenvalues -- 0.58397 0.58939 0.60101 0.60380 0.60857 Beta virt. eigenvalues -- 0.61328 0.61537 0.62384 0.62678 0.63386 Beta virt. eigenvalues -- 0.63848 0.64925 0.65864 0.66818 0.67011 Beta virt. eigenvalues -- 0.68108 0.68763 0.69438 0.70212 0.70848 Beta virt. eigenvalues -- 0.70909 0.72970 0.73229 0.73832 0.74600 Beta virt. eigenvalues -- 0.75153 0.75396 0.76252 0.76550 0.76955 Beta virt. eigenvalues -- 0.77453 0.78465 0.78622 0.79255 0.80557 Beta virt. eigenvalues -- 0.80615 0.81120 0.81886 0.82523 0.83210 Beta virt. eigenvalues -- 0.83274 0.84165 0.84475 0.85197 0.85324 Beta virt. eigenvalues -- 0.86011 0.87227 0.87455 0.88301 0.88945 Beta virt. eigenvalues -- 0.89392 0.89615 0.90130 0.90628 0.91340 Beta virt. eigenvalues -- 0.91365 0.92003 0.93009 0.93325 0.93956 Beta virt. eigenvalues -- 0.94825 0.95227 0.96346 0.96969 0.97458 Beta virt. eigenvalues -- 0.97865 0.98249 0.98562 0.99161 0.99523 Beta virt. eigenvalues -- 1.00142 1.01278 1.01597 1.01943 1.02770 Beta virt. eigenvalues -- 1.03458 1.04220 1.05647 1.06378 1.06857 Beta virt. eigenvalues -- 1.07004 1.07386 1.08600 1.08719 1.09322 Beta virt. eigenvalues -- 1.10201 1.10374 1.11632 1.11699 1.12339 Beta virt. eigenvalues -- 1.12466 1.13258 1.13721 1.14308 1.14904 Beta virt. eigenvalues -- 1.16366 1.17034 1.17482 1.18342 1.18779 Beta virt. eigenvalues -- 1.19198 1.19519 1.21006 1.21414 1.22193 Beta virt. eigenvalues -- 1.23143 1.23601 1.24461 1.25067 1.26396 Beta virt. eigenvalues -- 1.26746 1.27329 1.28733 1.28958 1.29528 Beta virt. eigenvalues -- 1.31034 1.31588 1.32210 1.32909 1.33649 Beta virt. eigenvalues -- 1.33818 1.35797 1.36682 1.37166 1.38277 Beta virt. eigenvalues -- 1.39120 1.39362 1.40233 1.40595 1.41462 Beta virt. eigenvalues -- 1.42365 1.42472 1.43822 1.43986 1.44562 Beta virt. eigenvalues -- 1.45149 1.46640 1.47327 1.48052 1.48231 Beta virt. eigenvalues -- 1.49645 1.50925 1.51811 1.52043 1.52967 Beta virt. eigenvalues -- 1.53842 1.54505 1.54825 1.55697 1.56003 Beta virt. eigenvalues -- 1.56877 1.57471 1.58056 1.58399 1.59300 Beta virt. eigenvalues -- 1.59659 1.59962 1.60915 1.61789 1.62229 Beta virt. eigenvalues -- 1.62983 1.63507 1.63903 1.64709 1.65304 Beta virt. eigenvalues -- 1.65849 1.66523 1.66976 1.67148 1.67425 Beta virt. eigenvalues -- 1.68694 1.69479 1.70108 1.71253 1.71850 Beta virt. eigenvalues -- 1.72978 1.73083 1.74074 1.74342 1.76298 Beta virt. eigenvalues -- 1.76768 1.76998 1.77183 1.78104 1.78652 Beta virt. eigenvalues -- 1.80037 1.80851 1.81381 1.81584 1.82875 Beta virt. eigenvalues -- 1.84334 1.84872 1.84989 1.86688 1.87925 Beta virt. eigenvalues -- 1.88026 1.89974 1.90274 1.90662 1.91375 Beta virt. eigenvalues -- 1.92404 1.93317 1.94354 1.94831 1.95574 Beta virt. eigenvalues -- 1.97255 1.98085 1.98600 1.98928 2.00332 Beta virt. eigenvalues -- 2.01228 2.01886 2.02982 2.03996 2.04342 Beta virt. eigenvalues -- 2.06363 2.06983 2.07516 2.08066 2.08937 Beta virt. eigenvalues -- 2.09161 2.11157 2.11722 2.12362 2.13732 Beta virt. eigenvalues -- 2.14460 2.15107 2.15344 2.16452 2.17975 Beta virt. eigenvalues -- 2.18297 2.19297 2.20621 2.21325 2.21582 Beta virt. eigenvalues -- 2.22959 2.23550 2.24629 2.26656 2.27008 Beta virt. eigenvalues -- 2.28162 2.29409 2.29898 2.31557 2.32965 Beta virt. eigenvalues -- 2.34667 2.34978 2.36279 2.37918 2.38092 Beta virt. eigenvalues -- 2.39081 2.39810 2.42068 2.43122 2.44182 Beta virt. eigenvalues -- 2.45510 2.47008 2.47951 2.48316 2.50547 Beta virt. eigenvalues -- 2.51888 2.54936 2.55481 2.57325 2.59152 Beta virt. eigenvalues -- 2.60901 2.61995 2.63660 2.65608 2.67460 Beta virt. eigenvalues -- 2.67783 2.70459 2.71803 2.73337 2.75425 Beta virt. eigenvalues -- 2.77822 2.80845 2.82081 2.83530 2.83756 Beta virt. eigenvalues -- 2.86968 2.88872 2.93157 2.93785 2.95062 Beta virt. eigenvalues -- 2.97282 2.99730 3.00815 3.02575 3.05391 Beta virt. eigenvalues -- 3.08915 3.09786 3.10606 3.12399 3.17147 Beta virt. eigenvalues -- 3.19881 3.20537 3.24072 3.25627 3.26927 Beta virt. eigenvalues -- 3.28795 3.30010 3.31526 3.33714 3.34436 Beta virt. eigenvalues -- 3.35620 3.36547 3.37705 3.40086 3.41175 Beta virt. eigenvalues -- 3.42060 3.42904 3.44303 3.46403 3.47386 Beta virt. eigenvalues -- 3.47692 3.48706 3.50365 3.50933 3.51870 Beta virt. eigenvalues -- 3.53145 3.54502 3.55819 3.56802 3.57475 Beta virt. eigenvalues -- 3.58853 3.59963 3.60604 3.62441 3.62866 Beta virt. eigenvalues -- 3.64101 3.65608 3.66136 3.66607 3.67720 Beta virt. eigenvalues -- 3.68097 3.69490 3.71497 3.72168 3.72810 Beta virt. eigenvalues -- 3.73917 3.74786 3.76643 3.77166 3.78705 Beta virt. eigenvalues -- 3.79073 3.79676 3.81871 3.82674 3.83024 Beta virt. eigenvalues -- 3.84588 3.85741 3.86521 3.87916 3.88986 Beta virt. eigenvalues -- 3.91326 3.92670 3.93437 3.93970 3.95112 Beta virt. eigenvalues -- 3.95311 3.96861 3.97309 3.99212 4.01670 Beta virt. eigenvalues -- 4.02964 4.03646 4.04075 4.05336 4.06844 Beta virt. eigenvalues -- 4.08016 4.09200 4.09678 4.11317 4.13094 Beta virt. eigenvalues -- 4.13752 4.14181 4.15011 4.16859 4.17617 Beta virt. eigenvalues -- 4.20386 4.22134 4.22458 4.24926 4.25767 Beta virt. eigenvalues -- 4.27394 4.28332 4.28694 4.31659 4.32270 Beta virt. eigenvalues -- 4.33678 4.35663 4.36828 4.37994 4.38628 Beta virt. eigenvalues -- 4.40231 4.41341 4.42554 4.45103 4.46052 Beta virt. eigenvalues -- 4.47614 4.48931 4.50410 4.51694 4.53348 Beta virt. eigenvalues -- 4.54453 4.55182 4.57313 4.58371 4.59125 Beta virt. eigenvalues -- 4.61517 4.61842 4.62336 4.63660 4.64631 Beta virt. eigenvalues -- 4.65581 4.67042 4.68478 4.69004 4.69598 Beta virt. eigenvalues -- 4.72338 4.74928 4.75664 4.75994 4.79554 Beta virt. eigenvalues -- 4.80960 4.82526 4.84636 4.86008 4.87463 Beta virt. eigenvalues -- 4.88408 4.89438 4.90074 4.91344 4.93388 Beta virt. eigenvalues -- 4.93879 4.95479 4.98194 4.99608 5.01855 Beta virt. eigenvalues -- 5.02241 5.05638 5.06098 5.08147 5.08996 Beta virt. eigenvalues -- 5.10143 5.11548 5.11804 5.12861 5.14483 Beta virt. eigenvalues -- 5.16882 5.17272 5.18435 5.20387 5.22140 Beta virt. eigenvalues -- 5.23138 5.24365 5.26398 5.27904 5.30398 Beta virt. eigenvalues -- 5.31171 5.32689 5.33880 5.35439 5.36754 Beta virt. eigenvalues -- 5.38716 5.39112 5.39861 5.42661 5.43433 Beta virt. eigenvalues -- 5.45289 5.46701 5.50085 5.50262 5.52371 Beta virt. eigenvalues -- 5.55199 5.55664 5.61249 5.62758 5.64143 Beta virt. eigenvalues -- 5.65672 5.68079 5.69465 5.71383 5.72588 Beta virt. eigenvalues -- 5.77967 5.81020 5.84715 5.86659 5.89591 Beta virt. eigenvalues -- 5.90295 5.91890 5.92702 5.95390 5.97723 Beta virt. eigenvalues -- 5.99630 6.00072 6.02096 6.04529 6.06311 Beta virt. eigenvalues -- 6.09317 6.13226 6.15755 6.20999 6.21713 Beta virt. eigenvalues -- 6.23985 6.24484 6.36572 6.40356 6.43750 Beta virt. eigenvalues -- 6.47149 6.49477 6.51486 6.58056 6.59813 Beta virt. eigenvalues -- 6.61024 6.62194 6.63491 6.66921 6.68249 Beta virt. eigenvalues -- 6.68620 6.70781 6.73299 6.78102 6.79571 Beta virt. eigenvalues -- 6.81834 6.83014 6.88800 6.97652 6.98644 Beta virt. eigenvalues -- 7.05472 7.06086 7.18421 7.19413 7.20558 Beta virt. eigenvalues -- 7.24389 7.26340 7.30013 7.35820 7.38605 Beta virt. eigenvalues -- 7.46516 7.54937 7.67434 7.77615 7.95472 Beta virt. eigenvalues -- 7.96119 8.28887 8.32740 13.16118 14.58557 Beta virt. eigenvalues -- 16.79396 17.40375 17.77849 17.81333 18.11206 Beta virt. eigenvalues -- 18.45612 19.38098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388892 0.447075 0.021982 -0.012140 -0.064201 -0.020514 2 C 0.447075 6.920668 0.459822 0.441988 -0.358169 -0.015084 3 H 0.021982 0.459822 0.355522 -0.002787 -0.034627 -0.026211 4 H -0.012140 0.441988 -0.002787 0.400110 -0.014684 0.000297 5 C -0.064201 -0.358169 -0.034627 -0.014684 5.867513 -0.185498 6 C -0.020514 -0.015084 -0.026211 0.000297 -0.185498 6.282243 7 H -0.015824 -0.065031 -0.021937 -0.001719 0.049620 0.306610 8 H -0.028826 -0.105599 -0.005828 -0.004159 -0.119825 0.403459 9 C 0.010600 0.001607 0.004889 0.001183 0.080278 -0.020813 10 H 0.001561 0.007916 0.000507 0.000512 0.019071 0.037223 11 H 0.002225 0.008779 0.003236 -0.000443 -0.005726 -0.165259 12 C 0.002231 -0.020897 0.000825 -0.001469 -0.101196 -0.019596 13 H -0.000293 -0.001270 -0.000238 -0.000027 0.002770 0.058366 14 H 0.001379 0.002710 0.000273 -0.000111 -0.015490 -0.038537 15 C -0.003895 -0.112926 -0.012976 -0.038999 -0.645259 -0.055249 16 H -0.005462 -0.035499 -0.005169 0.000536 -0.077139 -0.016455 17 H -0.000129 0.018609 0.002610 -0.004491 -0.049845 -0.043390 18 H 0.001056 -0.040479 -0.004947 -0.011535 -0.073400 0.013256 19 O 0.002236 0.010713 -0.003554 -0.012543 -0.623219 0.131147 20 H 0.010276 -0.001421 -0.003146 0.006433 0.045728 0.009570 21 O 0.000782 0.000193 0.000093 -0.000105 -0.000674 -0.038573 22 O 0.000064 -0.000618 0.000004 -0.000047 0.000578 -0.010252 7 8 9 10 11 12 1 H -0.015824 -0.028826 0.010600 0.001561 0.002225 0.002231 2 C -0.065031 -0.105599 0.001607 0.007916 0.008779 -0.020897 3 H -0.021937 -0.005828 0.004889 0.000507 0.003236 0.000825 4 H -0.001719 -0.004159 0.001183 0.000512 -0.000443 -0.001469 5 C 0.049620 -0.119825 0.080278 0.019071 -0.005726 -0.101196 6 C 0.306610 0.403459 -0.020813 0.037223 -0.165259 -0.019596 7 H 0.680142 0.002528 -0.104867 0.010964 -0.086046 -0.057947 8 H 0.002528 0.573356 -0.092607 -0.011268 -0.027468 0.013506 9 C -0.104867 -0.092607 6.008659 0.434466 0.470244 -0.289485 10 H 0.010964 -0.011268 0.434466 0.429388 -0.065185 -0.139148 11 H -0.086046 -0.027468 0.470244 -0.065185 0.757343 -0.037188 12 C -0.057947 0.013506 -0.289485 -0.139148 -0.037188 6.481338 13 H 0.010635 0.021731 -0.113637 0.023392 -0.134650 0.348394 14 H -0.030551 -0.036434 0.009327 -0.030702 0.079548 0.367994 15 C 0.011140 0.055661 -0.050028 -0.007279 -0.050030 0.001925 16 H 0.008491 0.009682 -0.004583 -0.002738 -0.007995 0.003057 17 H -0.000656 0.004141 -0.008848 -0.001456 -0.000291 -0.005882 18 H 0.001802 0.001635 0.001648 -0.000262 -0.000078 0.001592 19 O 0.008325 0.025143 0.000768 -0.011803 0.006476 0.006016 20 H -0.004167 -0.004591 0.003158 -0.003755 0.000278 0.005260 21 O -0.044763 -0.019808 0.078578 0.010622 0.016693 -0.030811 22 O 0.006169 -0.001183 -0.021227 -0.003652 -0.006363 -0.114234 13 14 15 16 17 18 1 H -0.000293 0.001379 -0.003895 -0.005462 -0.000129 0.001056 2 C -0.001270 0.002710 -0.112926 -0.035499 0.018609 -0.040479 3 H -0.000238 0.000273 -0.012976 -0.005169 0.002610 -0.004947 4 H -0.000027 -0.000111 -0.038999 0.000536 -0.004491 -0.011535 5 C 0.002770 -0.015490 -0.645259 -0.077139 -0.049845 -0.073400 6 C 0.058366 -0.038537 -0.055249 -0.016455 -0.043390 0.013256 7 H 0.010635 -0.030551 0.011140 0.008491 -0.000656 0.001802 8 H 0.021731 -0.036434 0.055661 0.009682 0.004141 0.001635 9 C -0.113637 0.009327 -0.050028 -0.004583 -0.008848 0.001648 10 H 0.023392 -0.030702 -0.007279 -0.002738 -0.001456 -0.000262 11 H -0.134650 0.079548 -0.050030 -0.007995 -0.000291 -0.000078 12 C 0.348394 0.367994 0.001925 0.003057 -0.005882 0.001592 13 H 0.680776 -0.215367 0.003895 0.000690 0.000711 0.000112 14 H -0.215367 0.614363 0.000356 -0.000263 -0.000488 -0.000061 15 C 0.003895 0.000356 6.905459 0.447426 0.385522 0.513591 16 H 0.000690 -0.000263 0.447426 0.377308 0.001209 -0.000023 17 H 0.000711 -0.000488 0.385522 0.001209 0.409357 -0.023115 18 H 0.000112 -0.000061 0.513591 -0.000023 -0.023115 0.422432 19 O 0.001638 -0.000976 0.055932 0.005046 0.047435 -0.013795 20 H 0.000355 0.000229 -0.029293 -0.000009 -0.009041 0.002670 21 O -0.006186 0.023459 -0.002013 -0.000874 -0.000808 -0.000004 22 O 0.036852 0.044410 0.000297 0.000212 0.000037 0.000033 19 20 21 22 1 H 0.002236 0.010276 0.000782 0.000064 2 C 0.010713 -0.001421 0.000193 -0.000618 3 H -0.003554 -0.003146 0.000093 0.000004 4 H -0.012543 0.006433 -0.000105 -0.000047 5 C -0.623219 0.045728 -0.000674 0.000578 6 C 0.131147 0.009570 -0.038573 -0.010252 7 H 0.008325 -0.004167 -0.044763 0.006169 8 H 0.025143 -0.004591 -0.019808 -0.001183 9 C 0.000768 0.003158 0.078578 -0.021227 10 H -0.011803 -0.003755 0.010622 -0.003652 11 H 0.006476 0.000278 0.016693 -0.006363 12 C 0.006016 0.005260 -0.030811 -0.114234 13 H 0.001638 0.000355 -0.006186 0.036852 14 H -0.000976 0.000229 0.023459 0.044410 15 C 0.055932 -0.029293 -0.002013 0.000297 16 H 0.005046 -0.000009 -0.000874 0.000212 17 H 0.047435 -0.009041 -0.000808 0.000037 18 H -0.013795 0.002670 -0.000004 0.000033 19 O 9.144589 0.107125 -0.001832 -0.000063 20 H 0.107125 0.739478 0.000076 -0.000005 21 O -0.001832 0.000076 8.429087 -0.292349 22 O -0.000063 -0.000005 -0.292349 8.756905 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001259 -0.000114 0.000011 -0.001611 0.003129 -0.002293 2 C -0.000114 0.000678 -0.000130 -0.000409 -0.001892 0.001560 3 H 0.000011 -0.000130 -0.000113 0.000043 -0.000153 0.000153 4 H -0.001611 -0.000409 0.000043 0.002190 -0.000602 0.001700 5 C 0.003129 -0.001892 -0.000153 -0.000602 0.012124 -0.008708 6 C -0.002293 0.001560 0.000153 0.001700 -0.008708 -0.005578 7 H -0.001319 -0.002183 0.000285 0.000374 -0.000012 -0.001708 8 H 0.000661 0.000830 0.000200 0.000082 -0.003048 0.001180 9 C -0.002267 0.001250 0.000236 0.001097 0.005419 0.006327 10 H -0.000313 -0.000735 0.000072 0.000010 -0.003358 0.002691 11 H -0.000209 0.000390 -0.000003 0.000137 0.000392 0.011925 12 C -0.000615 -0.000477 0.000069 0.000103 -0.000277 -0.000498 13 H 0.000000 0.000101 0.000025 0.000014 -0.000063 -0.009792 14 H 0.000022 -0.000030 -0.000003 -0.000023 0.000784 0.006010 15 C 0.002574 0.000848 -0.000455 -0.002225 -0.003903 -0.005548 16 H 0.000137 0.000226 0.000079 0.000052 0.000728 0.000314 17 H 0.000085 0.000080 0.000052 0.000040 0.000424 0.000005 18 H 0.000146 -0.000385 -0.000229 -0.000668 -0.002872 -0.001146 19 O -0.000001 0.000135 0.000011 0.000030 -0.000928 -0.000303 20 H 0.000592 -0.000121 -0.000049 -0.000359 0.001660 -0.001199 21 O 0.000179 0.000612 -0.000102 0.000004 0.001818 0.005625 22 O -0.000094 -0.000175 0.000012 -0.000002 -0.000232 -0.001095 7 8 9 10 11 12 1 H -0.001319 0.000661 -0.002267 -0.000313 -0.000209 -0.000615 2 C -0.002183 0.000830 0.001250 -0.000735 0.000390 -0.000477 3 H 0.000285 0.000200 0.000236 0.000072 -0.000003 0.000069 4 H 0.000374 0.000082 0.001097 0.000010 0.000137 0.000103 5 C -0.000012 -0.003048 0.005419 -0.003358 0.000392 -0.000277 6 C -0.001708 0.001180 0.006327 0.002691 0.011925 -0.000498 7 H 0.015585 -0.003689 -0.004014 0.003374 -0.001188 0.003776 8 H -0.003689 -0.004394 0.005402 0.001384 0.001907 -0.000136 9 C -0.004014 0.005402 0.025254 -0.007311 -0.012526 -0.014076 10 H 0.003374 0.001384 -0.007311 0.016905 0.000139 -0.007192 11 H -0.001188 0.001907 -0.012526 0.000139 0.006217 -0.009624 12 C 0.003776 -0.000136 -0.014076 -0.007192 -0.009624 -0.011912 13 H -0.001026 -0.002886 -0.004618 -0.009674 0.003564 0.029999 14 H 0.000588 0.002741 -0.006083 0.004031 -0.000724 -0.006056 15 C -0.005182 -0.000920 0.001702 -0.002160 -0.000349 0.000188 16 H -0.000541 -0.000311 0.000582 0.000034 0.000422 0.000039 17 H 0.000106 -0.000148 0.000743 0.000069 0.000499 0.000190 18 H -0.000026 0.000195 -0.001220 -0.000271 -0.000728 -0.000037 19 O -0.000103 -0.000093 0.001071 0.000193 0.000319 0.000042 20 H -0.000282 -0.000167 -0.000990 -0.000338 -0.000132 -0.000337 21 O -0.004050 0.000737 0.014989 0.001405 -0.001278 -0.000951 22 O 0.001450 0.001159 -0.003615 -0.000326 -0.000311 -0.001827 13 14 15 16 17 18 1 H 0.000000 0.000022 0.002574 0.000137 0.000085 0.000146 2 C 0.000101 -0.000030 0.000848 0.000226 0.000080 -0.000385 3 H 0.000025 -0.000003 -0.000455 0.000079 0.000052 -0.000229 4 H 0.000014 -0.000023 -0.002225 0.000052 0.000040 -0.000668 5 C -0.000063 0.000784 -0.003903 0.000728 0.000424 -0.002872 6 C -0.009792 0.006010 -0.005548 0.000314 0.000005 -0.001146 7 H -0.001026 0.000588 -0.005182 -0.000541 0.000106 -0.000026 8 H -0.002886 0.002741 -0.000920 -0.000311 -0.000148 0.000195 9 C -0.004618 -0.006083 0.001702 0.000582 0.000743 -0.001220 10 H -0.009674 0.004031 -0.002160 0.000034 0.000069 -0.000271 11 H 0.003564 -0.000724 -0.000349 0.000422 0.000499 -0.000728 12 C 0.029999 -0.006056 0.000188 0.000039 0.000190 -0.000037 13 H 0.019756 -0.002889 -0.000200 -0.000057 -0.000141 0.000015 14 H -0.002889 0.014032 0.000327 0.000027 0.000103 0.000004 15 C -0.000200 0.000327 0.013243 -0.001300 -0.002735 0.005133 16 H -0.000057 0.000027 -0.001300 -0.000583 -0.000064 0.000218 17 H -0.000141 0.000103 -0.002735 -0.000064 0.000483 0.000108 18 H 0.000015 0.000004 0.005133 0.000218 0.000108 0.001442 19 O -0.000219 0.000212 -0.000522 -0.000092 0.000090 0.000165 20 H -0.000037 0.000058 0.000963 -0.000004 -0.000012 0.000119 21 O -0.020282 -0.009813 0.000247 0.000096 -0.000013 -0.000007 22 O 0.009464 0.004504 0.000039 0.000019 0.000019 0.000000 19 20 21 22 1 H -0.000001 0.000592 0.000179 -0.000094 2 C 0.000135 -0.000121 0.000612 -0.000175 3 H 0.000011 -0.000049 -0.000102 0.000012 4 H 0.000030 -0.000359 0.000004 -0.000002 5 C -0.000928 0.001660 0.001818 -0.000232 6 C -0.000303 -0.001199 0.005625 -0.001095 7 H -0.000103 -0.000282 -0.004050 0.001450 8 H -0.000093 -0.000167 0.000737 0.001159 9 C 0.001071 -0.000990 0.014989 -0.003615 10 H 0.000193 -0.000338 0.001405 -0.000326 11 H 0.000319 -0.000132 -0.001278 -0.000311 12 C 0.000042 -0.000337 -0.000951 -0.001827 13 H -0.000219 -0.000037 -0.020282 0.009464 14 H 0.000212 0.000058 -0.009813 0.004504 15 C -0.000522 0.000963 0.000247 0.000039 16 H -0.000092 -0.000004 0.000096 0.000019 17 H 0.000090 -0.000012 -0.000013 0.000019 18 H 0.000165 0.000119 -0.000007 0.000000 19 O 0.000145 -0.000160 0.000026 0.000029 20 H -0.000160 0.000744 0.000030 0.000013 21 O 0.000026 0.000030 0.454261 -0.156983 22 O 0.000029 0.000013 -0.156983 0.856594 Mulliken charges and spin densities: 1 2 1 H 0.260924 -0.000040 2 C -1.563086 0.000060 3 H 0.271655 0.000010 4 H 0.254199 -0.000024 5 C 2.303394 0.000427 6 C -0.586737 -0.000377 7 H 0.337082 0.000215 8 H 0.346754 0.000685 9 C -0.399313 0.007350 10 H 0.301625 -0.001370 11 H 0.241899 -0.001162 12 C -0.414287 -0.019611 13 H 0.281350 0.011054 14 H 0.224931 0.007821 15 C -1.373257 -0.000236 16 H 0.302554 0.000022 17 H 0.278809 -0.000016 18 H 0.207870 -0.000043 19 O -0.884805 0.000047 20 H 0.124792 -0.000007 21 O -0.120783 0.286552 22 O -0.395568 0.708642 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.776308 0.000006 5 C 2.303394 0.000427 6 C 0.097098 0.000524 9 C 0.144211 0.004818 12 C 0.091994 -0.000736 15 C -0.584024 -0.000272 19 O -0.760014 0.000040 21 O -0.120783 0.286552 22 O -0.395568 0.708642 Electronic spatial extent (au): = 1823.9227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0445 Y= -0.3159 Z= -0.9836 Tot= 2.2907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.7465 YY= -57.3229 ZZ= -52.1368 XY= -8.6815 XZ= -0.7767 YZ= -0.7327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0111 YY= 2.4125 ZZ= 7.5986 XY= -8.6815 XZ= -0.7767 YZ= -0.7327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.2178 YYY= -0.1240 ZZZ= -11.8693 XYY= 10.9147 XXY= -8.6169 XXZ= -3.4434 XZZ= -1.0196 YZZ= -1.4822 YYZ= 1.2183 XYZ= -0.2336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1955.9806 YYYY= -303.5618 ZZZZ= -226.5308 XXXY= -57.3215 XXXZ= 5.2108 YYYX= 7.3309 YYYZ= 4.4082 ZZZX= 29.9046 ZZZY= 8.8876 XXYY= -357.2397 XXZZ= -318.5161 YYZZ= -89.0434 XXYZ= -7.5218 YYXZ= -1.3574 ZZXY= 8.8631 N-N= 4.824162697940D+02 E-N=-2.044899745883D+03 KE= 4.593186458673D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00301 0.00107 0.00100 2 C(13) -0.00002 -0.01901 -0.00678 -0.00634 3 H(1) 0.00000 0.00220 0.00078 0.00073 4 H(1) 0.00000 -0.00657 -0.00234 -0.00219 5 C(13) 0.00011 0.11839 0.04224 0.03949 6 C(13) -0.00015 -0.16662 -0.05945 -0.05558 7 H(1) 0.00020 0.88788 0.31682 0.29616 8 H(1) 0.00001 0.03440 0.01227 0.01147 9 C(13) -0.00089 -0.99822 -0.35619 -0.33297 10 H(1) -0.00042 -1.89162 -0.67498 -0.63098 11 H(1) -0.00011 -0.49460 -0.17648 -0.16498 12 C(13) -0.01072 -12.05263 -4.30068 -4.02033 13 H(1) 0.00552 24.68502 8.80823 8.23404 14 H(1) 0.00464 20.74220 7.40133 6.91885 15 C(13) -0.00001 -0.00748 -0.00267 -0.00249 16 H(1) 0.00000 -0.00178 -0.00064 -0.00059 17 H(1) 0.00000 0.00658 0.00235 0.00219 18 H(1) 0.00000 -0.00274 -0.00098 -0.00091 19 O(17) -0.00003 0.01834 0.00655 0.00612 20 H(1) 0.00000 -0.00285 -0.00102 -0.00095 21 O(17) 0.03937 -23.86893 -8.51703 -7.96182 22 O(17) 0.03964 -24.02826 -8.57388 -8.01496 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001149 -0.000604 -0.000545 2 Atom 0.001329 -0.000652 -0.000677 3 Atom 0.001283 -0.000546 -0.000737 4 Atom 0.000840 -0.000416 -0.000424 5 Atom 0.002380 -0.001199 -0.001181 6 Atom 0.006030 -0.003337 -0.002693 7 Atom 0.007606 -0.003465 -0.004142 8 Atom 0.004242 -0.002909 -0.001333 9 Atom 0.004687 -0.000948 -0.003739 10 Atom 0.002068 0.000089 -0.002156 11 Atom 0.004382 -0.000903 -0.003479 12 Atom 0.001844 0.004137 -0.005981 13 Atom -0.005660 0.013734 -0.008074 14 Atom -0.000351 -0.003844 0.004196 15 Atom 0.001468 -0.000765 -0.000703 16 Atom 0.001483 -0.000943 -0.000541 17 Atom 0.001275 -0.000572 -0.000703 18 Atom 0.000877 -0.000457 -0.000420 19 Atom 0.001336 -0.000601 -0.000735 20 Atom 0.001060 -0.000603 -0.000457 21 Atom -0.517889 0.314165 0.203724 22 Atom -0.934164 0.559213 0.374951 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000383 0.000494 -0.000111 2 Atom -0.000296 0.000168 -0.000021 3 Atom -0.000621 -0.000069 0.000015 4 Atom -0.000126 0.000072 -0.000009 5 Atom 0.000305 0.000044 -0.000017 6 Atom 0.001151 0.001519 0.000584 7 Atom -0.002571 -0.000789 0.000176 8 Atom -0.000171 0.003024 -0.000080 9 Atom 0.005887 0.001120 0.000158 10 Atom 0.003309 0.000978 0.000535 11 Atom 0.005273 -0.002772 -0.001853 12 Atom 0.012746 0.005258 0.010511 13 Atom 0.008016 0.000924 0.005744 14 Atom 0.007156 0.009737 0.009693 15 Atom 0.000375 -0.000540 -0.000093 16 Atom 0.000056 -0.000977 -0.000036 17 Atom 0.000806 -0.000621 -0.000252 18 Atom 0.000199 -0.000296 -0.000047 19 Atom 0.000898 0.000465 0.000148 20 Atom 0.000400 0.000606 0.000138 21 Atom -0.581020 0.598630 -1.046266 22 Atom -1.109744 1.056961 -1.950574 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.368 -0.131 -0.123 0.0171 0.8200 0.5721 1 H(1) Bbb -0.0007 -0.359 -0.128 -0.120 -0.3237 -0.5369 0.7791 Bcc 0.0014 0.727 0.260 0.243 0.9460 -0.1985 0.2562 Baa -0.0007 -0.094 -0.033 -0.031 0.1655 0.8484 -0.5028 2 C(13) Bbb -0.0007 -0.092 -0.033 -0.031 0.0028 0.5094 0.8605 Bcc 0.0014 0.186 0.066 0.062 0.9862 -0.1439 0.0819 Baa -0.0007 -0.397 -0.142 -0.132 0.2142 0.6151 0.7588 3 H(1) Bbb -0.0007 -0.390 -0.139 -0.130 0.2033 0.7318 -0.6505 Bcc 0.0015 0.787 0.281 0.263 0.9554 -0.2936 -0.0317 Baa -0.0004 -0.230 -0.082 -0.077 0.0493 0.8201 0.5702 4 H(1) Bbb -0.0004 -0.228 -0.081 -0.076 -0.1027 -0.5637 0.8196 Bcc 0.0009 0.457 0.163 0.152 0.9935 -0.0989 0.0565 Baa -0.0012 -0.165 -0.059 -0.055 -0.0827 0.9276 0.3643 5 C(13) Bbb -0.0012 -0.157 -0.056 -0.053 0.0196 -0.3640 0.9312 Bcc 0.0024 0.323 0.115 0.108 0.9964 0.0841 0.0119 Baa -0.0037 -0.495 -0.177 -0.165 -0.0311 0.8823 -0.4696 6 C(13) Bbb -0.0028 -0.370 -0.132 -0.123 -0.2092 0.4537 0.8663 Bcc 0.0064 0.864 0.308 0.288 0.9774 0.1252 0.1705 Baa -0.0042 -2.238 -0.799 -0.746 0.0613 -0.0245 0.9978 7 H(1) Bbb -0.0040 -2.152 -0.768 -0.718 0.2164 0.9763 0.0107 Bcc 0.0082 4.390 1.566 1.464 0.9744 -0.2152 -0.0652 Baa -0.0029 -1.555 -0.555 -0.519 0.0131 0.9996 0.0256 8 H(1) Bbb -0.0027 -1.418 -0.506 -0.473 -0.4018 -0.0182 0.9156 Bcc 0.0056 2.973 1.061 0.992 0.9156 -0.0223 0.4014 Baa -0.0049 -0.653 -0.233 -0.218 -0.5137 0.7560 0.4057 9 C(13) Bbb -0.0036 -0.486 -0.173 -0.162 0.1508 -0.3859 0.9101 Bcc 0.0085 1.138 0.406 0.380 0.8446 0.5287 0.0842 Baa -0.0025 -1.339 -0.478 -0.447 -0.5319 0.5437 0.6492 10 H(1) Bbb -0.0022 -1.174 -0.419 -0.392 0.2947 -0.5999 0.7438 Bcc 0.0047 2.513 0.897 0.838 0.7939 0.5869 0.1589 Baa -0.0044 -2.373 -0.847 -0.792 0.0141 0.4467 0.8946 11 H(1) Bbb -0.0041 -2.194 -0.783 -0.732 -0.5740 0.7362 -0.3585 Bcc 0.0086 4.567 1.630 1.523 0.8187 0.5084 -0.2668 Baa -0.0133 -1.786 -0.637 -0.596 0.2933 -0.6413 0.7090 12 C(13) Bbb -0.0073 -0.984 -0.351 -0.328 0.7534 -0.3015 -0.5844 Bcc 0.0206 2.771 0.989 0.924 0.5886 0.7056 0.3947 Baa -0.0101 -5.369 -1.916 -1.791 0.4776 -0.3549 0.8037 13 H(1) Bbb -0.0078 -4.172 -1.489 -1.392 0.8173 -0.1561 -0.5547 Bcc 0.0179 9.540 3.404 3.182 0.3224 0.9218 0.2155 Baa -0.0104 -5.555 -1.982 -1.853 -0.1690 0.8694 -0.4643 14 H(1) Bbb -0.0080 -4.279 -1.527 -1.427 0.8240 -0.1339 -0.5506 Bcc 0.0184 9.834 3.509 3.280 0.5408 0.4756 0.6938 Baa -0.0008 -0.112 -0.040 -0.037 0.1008 0.5627 0.8205 15 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 -0.2565 0.8115 -0.5250 Bcc 0.0017 0.222 0.079 0.074 0.9613 0.1575 -0.2261 Baa -0.0010 -0.509 -0.181 -0.170 0.1961 0.8211 0.5361 16 H(1) Bbb -0.0009 -0.494 -0.176 -0.165 0.3198 -0.5704 0.7566 Bcc 0.0019 1.003 0.358 0.334 0.9270 0.0231 -0.3744 Baa -0.0009 -0.479 -0.171 -0.160 -0.0117 0.6298 0.7767 17 H(1) Bbb -0.0009 -0.460 -0.164 -0.153 -0.4296 0.6982 -0.5726 Bcc 0.0018 0.939 0.335 0.313 0.9029 0.3404 -0.2624 Baa -0.0005 -0.261 -0.093 -0.087 0.0155 0.7949 0.6066 18 H(1) Bbb -0.0005 -0.257 -0.092 -0.086 0.2538 -0.5899 0.7665 Bcc 0.0010 0.518 0.185 0.173 0.9671 0.1421 -0.2109 Baa -0.0010 0.069 0.025 0.023 -0.3940 0.8907 0.2266 19 O(17) Bbb -0.0008 0.059 0.021 0.020 -0.0884 -0.2821 0.9553 Bcc 0.0018 -0.129 -0.046 -0.043 0.9148 0.3564 0.1899 Baa -0.0007 -0.370 -0.132 -0.124 -0.2280 0.9735 0.0179 20 H(1) Bbb -0.0007 -0.357 -0.127 -0.119 -0.3110 -0.0903 0.9461 Bcc 0.0014 0.727 0.260 0.243 0.9227 0.2101 0.3233 Baa -0.8566 61.980 22.116 20.674 0.8432 -0.0591 -0.5344 21 O(17) Bbb -0.7736 55.979 19.975 18.672 0.3977 0.7375 0.5459 Bcc 1.6302 -117.958 -42.090 -39.347 -0.3618 0.6728 -0.6453 Baa -1.5290 110.636 39.478 36.904 0.9320 0.2790 -0.2316 22 O(17) Bbb -1.4856 107.500 38.359 35.858 -0.0232 0.6834 0.7297 Bcc 3.0146 -218.136 -77.836 -72.762 -0.3618 0.6746 -0.6434 --------------------------------------------------------------------------------- 1\1\GINC-NODE138\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M084\\0,2\H,2.32616785 98,-1.6515128534,-1.4206333165\C,2.5327675521,-1.3626092535,-0.3871929 54\H,2.250700463,-2.1981563863,0.2539210822\H,3.6037495739,-1.19076836 3,-0.2838897624\C,1.760169492,-0.1010857123,-0.0126326789\C,0.25854049 35,-0.3338294027,-0.2377457282\H,-0.0558151335,-1.2045572114,0.3409169 414\H,0.1156475732,-0.5981565801,-1.291604254\C,-0.6254705107,0.861780 3729,0.0979544532\H,-0.2215115904,1.7566348996,-0.3786679417\H,-0.6275 185384,1.05029022,1.1726513572\C,-2.0523785296,0.6986454872,-0.3681718 106\H,-2.6566722702,1.5825504811,-0.1664605175\H,-2.1196858291,0.44900 11251,-1.4276066903\C,2.0656232748,0.3000745583,1.4234678025\H,1.67128 70162,-0.4397952069,2.1202390429\H,1.6270585195,1.2688282114,1.6567430 174\H,3.1426342356,0.3766938853,1.5675676852\O,2.207804958,0.993713931 5,-0.8154104804\H,2.1809015562,0.7286026194,-1.7360361169\O,-2.6445342 064,-0.4000044758,0.3684027869\O,-3.8523869594,-0.6584813463,-0.037637 9175\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0461924\S2=0.754557\S 2-1=0.\S2A=0.750014\RMSD=5.524e-09\RMSF=1.597e-05\Dipole=0.8048119,0.1 377573,-0.3814577\Quadrupole=-7.4161405,1.7357813,5.6803593,-6.4899362 ,0.3545697,0.4148045\PG=C01 [X(C6H13O3)]\\@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 4 days 14 hours 1 minutes 6.3 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 21:50:38 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r084-avtz.chk" ---- M084 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.3261678598,-1.6515128534,-1.4206333165 C,0,2.5327675521,-1.3626092535,-0.387192954 H,0,2.250700463,-2.1981563863,0.2539210822 H,0,3.6037495739,-1.190768363,-0.2838897624 C,0,1.760169492,-0.1010857123,-0.0126326789 C,0,0.2585404935,-0.3338294027,-0.2377457282 H,0,-0.0558151335,-1.2045572114,0.3409169414 H,0,0.1156475732,-0.5981565801,-1.291604254 C,0,-0.6254705107,0.8617803729,0.0979544532 H,0,-0.2215115904,1.7566348996,-0.3786679417 H,0,-0.6275185384,1.05029022,1.1726513572 C,0,-2.0523785296,0.6986454872,-0.3681718106 H,0,-2.6566722702,1.5825504811,-0.1664605175 H,0,-2.1196858291,0.4490011251,-1.4276066903 C,0,2.0656232748,0.3000745583,1.4234678025 H,0,1.6712870162,-0.4397952069,2.1202390429 H,0,1.6270585195,1.2688282114,1.6567430174 H,0,3.1426342356,0.3766938853,1.5675676852 O,0,2.207804958,0.9937139315,-0.8154104804 H,0,2.1809015562,0.7286026194,-1.7360361169 O,0,-2.6445342064,-0.4000044758,0.3684027869 O,0,-3.8523869594,-0.6584813463,-0.0376379175 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.526 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5361 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.522 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4295 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5244 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.51 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4492 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9584 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3002 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7328 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.493 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7914 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6269 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9912 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1206 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4932 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3575 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.6792 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.986 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8678 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.3773 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.944 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7544 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.5688 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2488 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.9899 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.987 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.4069 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.7022 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.2851 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.809 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.6709 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.7205 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2916 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.5171 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 108.1278 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.3496 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.1151 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.1577 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.5848 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.8462 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9851 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7388 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7134 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.5905 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.8119 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.851 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.4418 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.778 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.7947 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.9125 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.5763 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.88 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.4128 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.2509 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 56.5249 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.3429 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -179.8104 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.2193 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 178.9129 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 57.4454 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.0392 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 62.1714 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -59.2961 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.9703 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.3516 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.1133 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.2821 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -65.396 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.3657 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.6983 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.0202 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -65.2181 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 51.3336 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -69.0681 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 170.1191 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 49.2258 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -68.2196 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 169.3572 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 172.3295 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 54.8841 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -67.5391 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -71.564 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 170.9907 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 48.5674 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -177.0221 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -53.1322 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 65.0157 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -55.9071 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 67.9828 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -173.8694 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 59.46 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -176.65 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -58.5022 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -175.9653 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 62.8072 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -54.4446 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 2.326168 -1.651513 -1.420633 2 6 0 2.532768 -1.362609 -0.387193 3 1 0 2.250700 -2.198156 0.253921 4 1 0 3.603750 -1.190768 -0.283890 5 6 0 1.760169 -0.101086 -0.012633 6 6 0 0.258540 -0.333829 -0.237746 7 1 0 -0.055815 -1.204557 0.340917 8 1 0 0.115648 -0.598157 -1.291604 9 6 0 -0.625471 0.861780 0.097954 10 1 0 -0.221512 1.756635 -0.378668 11 1 0 -0.627519 1.050290 1.172651 12 6 0 -2.052379 0.698645 -0.368172 13 1 0 -2.656672 1.582550 -0.166461 14 1 0 -2.119686 0.449001 -1.427607 15 6 0 2.065623 0.300075 1.423468 16 1 0 1.671287 -0.439795 2.120239 17 1 0 1.627059 1.268828 1.656743 18 1 0 3.142634 0.376694 1.567568 19 8 0 2.207805 0.993714 -0.815410 20 1 0 2.180902 0.728603 -1.736036 21 8 0 -2.644534 -0.400004 0.368403 22 8 0 -3.852387 -0.658481 -0.037638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092771 0.000000 3 H 1.763136 1.090288 0.000000 4 H 1.771069 1.089589 1.770540 0.000000 5 C 2.169480 1.525990 2.170110 2.158651 0.000000 6 C 2.722241 2.500566 2.772391 3.453534 1.536143 7 H 2.996109 2.693675 2.512931 3.712545 2.154170 8 H 2.452062 2.691620 3.083358 3.678795 2.141798 9 C 4.163523 3.893295 4.202368 4.716467 2.574999 10 H 4.380848 4.161227 4.706631 4.829989 2.740833 11 H 4.769605 4.271136 4.436284 5.004746 2.903725 12 C 5.079625 5.027196 5.224457 5.963956 3.911713 13 H 6.071310 5.971011 6.209088 6.848209 4.729354 14 H 4.917095 5.099972 5.379150 6.062561 4.166296 15 C 3.459117 2.502246 2.764643 2.739254 1.522043 16 H 3.799330 2.807303 2.628820 3.174619 2.161427 17 H 4.299697 3.452890 3.791678 3.704454 2.163608 18 H 3.702646 2.686671 3.025073 2.469304 2.153257 19 O 2.716161 2.416864 3.366504 2.646344 1.429481 20 H 2.405313 2.513236 3.539876 2.795927 1.958448 21 O 5.429070 5.319961 5.216299 6.331812 4.431248 22 O 6.408848 6.433365 6.301054 7.479167 5.640222 6 7 8 9 10 6 C 0.000000 7 H 1.091713 0.000000 8 H 1.095858 1.749928 0.000000 9 C 1.524353 2.157148 2.147451 0.000000 10 H 2.149500 3.051871 2.547974 1.091383 0.000000 11 H 2.165666 2.470418 3.056506 1.091107 1.752243 12 C 2.534435 2.848026 2.689751 1.509951 2.114598 13 H 3.489421 3.845759 3.702322 2.171452 2.450581 14 H 2.772103 3.181429 2.472196 2.174949 2.532438 15 C 2.535155 2.817150 3.461335 3.051964 3.255802 16 H 2.750850 2.594943 3.753101 3.325482 3.827731 17 H 2.833803 3.268195 3.802992 2.769368 2.792501 18 H 3.475917 3.772944 4.276429 4.073535 4.124263 19 O 2.428106 3.360575 2.671691 2.979781 2.583480 20 H 2.658779 3.612996 2.494611 3.355143 2.944637 21 O 2.966418 2.711001 3.226994 2.396218 3.328700 22 O 4.128579 3.854278 4.161895 3.569674 4.374053 11 12 13 14 15 11 H 0.000000 12 C 2.127914 0.000000 13 H 2.488772 1.089562 0.000000 14 H 3.057688 1.090530 1.778701 0.000000 15 C 2.806910 4.508522 5.145162 5.066322 0.000000 16 H 2.898756 4.621030 5.296235 5.267698 1.090137 17 H 2.316295 4.238354 4.666138 4.921730 1.088687 18 H 3.850161 5.553278 6.171945 6.055436 1.089306 19 O 3.463329 4.293746 4.942773 4.404392 2.348175 20 H 4.056004 4.448889 5.157026 4.320689 3.190516 21 O 2.611230 1.449214 2.053473 2.054733 4.877382 22 O 3.845059 2.278393 2.543335 2.482093 6.170616 16 17 18 19 20 16 H 0.000000 17 H 1.770926 0.000000 18 H 1.771147 1.760916 0.000000 19 O 3.310716 2.554310 2.633098 0.000000 20 H 4.061492 3.479876 3.458694 0.958415 0.000000 21 O 4.657985 4.763541 5.960921 5.185466 5.383981 22 O 5.934242 6.050601 7.251110 6.329345 6.419434 21 22 21 O 0.000000 22 O 1.300226 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.312134 1.696082 -1.369074 2 6 0 -2.521377 1.376367 -0.345284 3 1 0 -2.238735 2.191407 0.321462 4 1 0 -3.592931 1.203868 -0.249267 5 6 0 -1.752268 0.102312 -0.007791 6 6 0 -0.249699 0.338422 -0.222900 7 1 0 0.065430 1.190453 0.382554 8 1 0 -0.104175 0.634336 -1.267966 9 6 0 0.631043 -0.868818 0.077964 10 1 0 0.226059 -1.747865 -0.426399 11 1 0 0.630585 -1.089909 1.146436 12 6 0 2.059209 -0.694792 -0.380303 13 1 0 2.661176 -1.585773 -0.204417 14 1 0 2.129126 -0.413215 -1.431531 15 6 0 -2.061395 -0.341625 1.414874 16 1 0 -1.666802 0.375840 2.134555 17 1 0 -1.625403 -1.318002 1.619419 18 1 0 -3.138850 -0.420172 1.554552 19 8 0 -2.200729 -0.966576 -0.844318 20 1 0 -2.171453 -0.673667 -1.756407 21 8 0 2.652327 0.379632 0.390440 22 8 0 3.861531 0.647621 -0.005283 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4503062 0.6598549 0.6403640 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.4306145196 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 482.4162697940 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r084-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046192383 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11902038D+03 **** Warning!!: The largest beta MO coefficient is 0.13151950D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.93D+01 1.20D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.41D+00 2.68D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 9.23D-01 1.72D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.39D-02 1.35D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.89D-04 1.26D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.74D-06 1.28D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.75D-08 1.40D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.67D-10 9.62D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.61D-12 1.01D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 6.84D-14 1.49D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 5.75D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.05D-15 Solved reduced A of dimension 506 with 69 vectors. Isotropic polarizability for W= 0.000000 90.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37313 -19.32027 -19.25652 -10.35246 -10.35090 Alpha occ. eigenvalues -- -10.29788 -10.29140 -10.28169 -10.27647 -1.30744 Alpha occ. eigenvalues -- -1.13457 -0.99108 -0.91225 -0.86340 -0.79977 Alpha occ. eigenvalues -- -0.78653 -0.71280 -0.67336 -0.62309 -0.61823 Alpha occ. eigenvalues -- -0.58303 -0.57961 -0.55852 -0.54622 -0.53061 Alpha occ. eigenvalues -- -0.50601 -0.49391 -0.47564 -0.46462 -0.46268 Alpha occ. eigenvalues -- -0.45251 -0.43233 -0.43045 -0.40740 -0.36815 Alpha occ. eigenvalues -- -0.36513 -0.36393 Alpha virt. eigenvalues -- 0.02582 0.03329 0.03518 0.04336 0.04968 Alpha virt. eigenvalues -- 0.05254 0.05527 0.05876 0.06649 0.07230 Alpha virt. eigenvalues -- 0.07730 0.08082 0.09154 0.10230 0.10602 Alpha virt. eigenvalues -- 0.10965 0.11137 0.11760 0.12115 0.12548 Alpha virt. eigenvalues -- 0.12913 0.13127 0.13652 0.13787 0.14058 Alpha virt. eigenvalues -- 0.14659 0.14978 0.15550 0.15966 0.16319 Alpha virt. eigenvalues -- 0.17081 0.17108 0.18261 0.18412 0.19360 Alpha virt. eigenvalues -- 0.19965 0.20259 0.20542 0.20914 0.21928 Alpha virt. eigenvalues -- 0.22007 0.22865 0.23048 0.23223 0.23409 Alpha virt. eigenvalues -- 0.24216 0.24430 0.24612 0.25374 0.25871 Alpha virt. eigenvalues -- 0.26170 0.27103 0.27345 0.28393 0.28763 Alpha virt. eigenvalues -- 0.29234 0.29650 0.30097 0.30630 0.30786 Alpha virt. eigenvalues -- 0.31203 0.31755 0.32193 0.32554 0.33096 Alpha virt. eigenvalues -- 0.33449 0.34058 0.34423 0.35066 0.35764 Alpha virt. eigenvalues -- 0.35957 0.36234 0.36819 0.37182 0.37584 Alpha virt. eigenvalues -- 0.38160 0.38548 0.39226 0.39393 0.39678 Alpha virt. eigenvalues -- 0.40057 0.40350 0.40845 0.41226 0.41895 Alpha virt. eigenvalues -- 0.41908 0.42493 0.42849 0.43292 0.44054 Alpha virt. eigenvalues -- 0.44814 0.44932 0.45315 0.45527 0.46316 Alpha virt. eigenvalues -- 0.47047 0.47163 0.47496 0.48256 0.48803 Alpha virt. eigenvalues -- 0.49017 0.49234 0.50198 0.50731 0.50811 Alpha virt. eigenvalues -- 0.51392 0.51939 0.52181 0.53033 0.53580 Alpha virt. eigenvalues -- 0.54344 0.54479 0.55391 0.55674 0.56105 Alpha virt. eigenvalues -- 0.56744 0.57162 0.57628 0.57894 0.58378 Alpha virt. eigenvalues -- 0.58864 0.60092 0.60364 0.60794 0.61327 Alpha virt. eigenvalues -- 0.61494 0.62351 0.62641 0.63363 0.63736 Alpha virt. eigenvalues -- 0.64862 0.65812 0.66777 0.66917 0.67987 Alpha virt. eigenvalues -- 0.68706 0.69434 0.70068 0.70817 0.70901 Alpha virt. eigenvalues -- 0.72852 0.73091 0.73715 0.74560 0.75054 Alpha virt. eigenvalues -- 0.75295 0.76092 0.76456 0.76892 0.77311 Alpha virt. eigenvalues -- 0.78280 0.78561 0.79163 0.80406 0.80517 Alpha virt. eigenvalues -- 0.80979 0.81859 0.82475 0.83155 0.83265 Alpha virt. eigenvalues -- 0.84092 0.84341 0.85078 0.85285 0.85963 Alpha virt. eigenvalues -- 0.87172 0.87365 0.88172 0.88858 0.89310 Alpha virt. eigenvalues -- 0.89576 0.90109 0.90591 0.91255 0.91281 Alpha virt. eigenvalues -- 0.91907 0.92970 0.93257 0.93944 0.94783 Alpha virt. eigenvalues -- 0.95049 0.96312 0.96890 0.97433 0.97822 Alpha virt. eigenvalues -- 0.98161 0.98463 0.99104 0.99503 1.00076 Alpha virt. eigenvalues -- 1.01051 1.01553 1.01885 1.02704 1.03373 Alpha virt. eigenvalues -- 1.04156 1.05561 1.06331 1.06798 1.06939 Alpha virt. eigenvalues -- 1.07342 1.08538 1.08702 1.09089 1.10175 Alpha virt. eigenvalues -- 1.10362 1.11590 1.11642 1.12138 1.12358 Alpha virt. eigenvalues -- 1.13181 1.13679 1.14276 1.14812 1.16320 Alpha virt. eigenvalues -- 1.17014 1.17455 1.18311 1.18693 1.19161 Alpha virt. eigenvalues -- 1.19503 1.20937 1.21249 1.22013 1.23121 Alpha virt. eigenvalues -- 1.23568 1.24444 1.25019 1.26366 1.26731 Alpha virt. eigenvalues -- 1.27291 1.28696 1.28900 1.29502 1.30971 Alpha virt. eigenvalues -- 1.31553 1.32081 1.32891 1.33546 1.33798 Alpha virt. eigenvalues -- 1.35646 1.36521 1.37082 1.38208 1.39037 Alpha virt. eigenvalues -- 1.39251 1.40196 1.40573 1.41380 1.42072 Alpha virt. eigenvalues -- 1.42431 1.43703 1.43959 1.44424 1.45071 Alpha virt. eigenvalues -- 1.46554 1.47319 1.47978 1.48180 1.49591 Alpha virt. eigenvalues -- 1.50904 1.51723 1.52020 1.52905 1.53815 Alpha virt. eigenvalues -- 1.54422 1.54762 1.55674 1.55911 1.56825 Alpha virt. eigenvalues -- 1.57445 1.57978 1.58344 1.59278 1.59628 Alpha virt. eigenvalues -- 1.59910 1.60852 1.61744 1.62169 1.62931 Alpha virt. eigenvalues -- 1.63480 1.63886 1.64663 1.65220 1.65818 Alpha virt. eigenvalues -- 1.66476 1.66930 1.67015 1.67389 1.68665 Alpha virt. eigenvalues -- 1.69413 1.70061 1.71199 1.71807 1.72936 Alpha virt. eigenvalues -- 1.73012 1.74009 1.74301 1.76263 1.76711 Alpha virt. eigenvalues -- 1.76875 1.77160 1.78075 1.78614 1.79961 Alpha virt. eigenvalues -- 1.80737 1.81308 1.81527 1.82850 1.84257 Alpha virt. eigenvalues -- 1.84778 1.84933 1.86609 1.87828 1.87970 Alpha virt. eigenvalues -- 1.89959 1.90218 1.90497 1.91348 1.92370 Alpha virt. eigenvalues -- 1.93236 1.94152 1.94792 1.95457 1.97139 Alpha virt. eigenvalues -- 1.98056 1.98440 1.98739 2.00067 2.01175 Alpha virt. eigenvalues -- 2.01770 2.02661 2.03827 2.04300 2.06045 Alpha virt. eigenvalues -- 2.06508 2.07312 2.07744 2.08684 2.09122 Alpha virt. eigenvalues -- 2.10344 2.11339 2.11921 2.13529 2.14103 Alpha virt. eigenvalues -- 2.14723 2.15019 2.16134 2.17669 2.17847 Alpha virt. eigenvalues -- 2.18859 2.20407 2.20811 2.21243 2.22718 Alpha virt. eigenvalues -- 2.23214 2.24318 2.26149 2.26879 2.27960 Alpha virt. eigenvalues -- 2.29181 2.29831 2.31405 2.32644 2.34236 Alpha virt. eigenvalues -- 2.34864 2.36113 2.37616 2.37762 2.38941 Alpha virt. eigenvalues -- 2.39526 2.42020 2.42880 2.44008 2.45298 Alpha virt. eigenvalues -- 2.46936 2.47844 2.48155 2.50390 2.51698 Alpha virt. eigenvalues -- 2.54779 2.55237 2.57139 2.59064 2.60782 Alpha virt. eigenvalues -- 2.61798 2.63471 2.65148 2.67255 2.67578 Alpha virt. eigenvalues -- 2.70225 2.71512 2.73031 2.74975 2.77596 Alpha virt. eigenvalues -- 2.80694 2.81875 2.83021 2.83547 2.86874 Alpha virt. eigenvalues -- 2.88716 2.93040 2.93693 2.94992 2.97049 Alpha virt. eigenvalues -- 2.99274 3.00660 3.02216 3.05343 3.08800 Alpha virt. eigenvalues -- 3.09729 3.10553 3.12115 3.16964 3.19642 Alpha virt. eigenvalues -- 3.20351 3.23073 3.25146 3.26553 3.28558 Alpha virt. eigenvalues -- 3.29902 3.31508 3.33581 3.34390 3.35521 Alpha virt. eigenvalues -- 3.36495 3.37511 3.40008 3.40882 3.41846 Alpha virt. eigenvalues -- 3.42771 3.44261 3.46364 3.47276 3.47656 Alpha virt. eigenvalues -- 3.48546 3.50322 3.50898 3.51787 3.53047 Alpha virt. eigenvalues -- 3.54475 3.55743 3.56759 3.57458 3.58821 Alpha virt. eigenvalues -- 3.59926 3.60570 3.62435 3.62814 3.64059 Alpha virt. eigenvalues -- 3.65598 3.66073 3.66539 3.67701 3.68057 Alpha virt. eigenvalues -- 3.69481 3.71414 3.72135 3.72750 3.73892 Alpha virt. eigenvalues -- 3.74716 3.76620 3.77121 3.78668 3.79045 Alpha virt. eigenvalues -- 3.79639 3.81799 3.82626 3.82965 3.84560 Alpha virt. eigenvalues -- 3.85689 3.86491 3.87864 3.88951 3.91271 Alpha virt. eigenvalues -- 3.92609 3.93365 3.93926 3.95055 3.95222 Alpha virt. eigenvalues -- 3.96785 3.97261 3.99183 4.01616 4.02915 Alpha virt. eigenvalues -- 4.03475 4.04036 4.05244 4.06708 4.07979 Alpha virt. eigenvalues -- 4.09069 4.09601 4.11272 4.12787 4.13643 Alpha virt. eigenvalues -- 4.14020 4.14948 4.16794 4.17136 4.20186 Alpha virt. eigenvalues -- 4.21946 4.22351 4.24711 4.25502 4.27044 Alpha virt. eigenvalues -- 4.28241 4.28629 4.31488 4.31714 4.33486 Alpha virt. eigenvalues -- 4.34751 4.36655 4.37632 4.38420 4.40156 Alpha virt. eigenvalues -- 4.41085 4.42183 4.44953 4.45951 4.47119 Alpha virt. eigenvalues -- 4.48646 4.50215 4.51633 4.53310 4.53981 Alpha virt. eigenvalues -- 4.54742 4.56281 4.58193 4.59072 4.61407 Alpha virt. eigenvalues -- 4.61593 4.62252 4.63531 4.64124 4.65413 Alpha virt. eigenvalues -- 4.66899 4.68151 4.68977 4.69382 4.72302 Alpha virt. eigenvalues -- 4.74845 4.75568 4.75937 4.79436 4.80907 Alpha virt. eigenvalues -- 4.82441 4.84582 4.85963 4.87359 4.88331 Alpha virt. eigenvalues -- 4.89371 4.89997 4.91180 4.93192 4.93766 Alpha virt. eigenvalues -- 4.95450 4.98169 4.99544 5.01744 5.02192 Alpha virt. eigenvalues -- 5.05603 5.05997 5.08084 5.08939 5.10076 Alpha virt. eigenvalues -- 5.11511 5.11762 5.12822 5.14358 5.16867 Alpha virt. eigenvalues -- 5.17256 5.18377 5.20366 5.22106 5.23110 Alpha virt. eigenvalues -- 5.24269 5.26332 5.27871 5.30325 5.31114 Alpha virt. eigenvalues -- 5.32634 5.33819 5.35369 5.36695 5.38642 Alpha virt. eigenvalues -- 5.39088 5.39822 5.42627 5.43382 5.45245 Alpha virt. eigenvalues -- 5.46674 5.50056 5.50239 5.52350 5.55152 Alpha virt. eigenvalues -- 5.55641 5.61232 5.62741 5.64088 5.65443 Alpha virt. eigenvalues -- 5.68024 5.69207 5.70799 5.72501 5.77806 Alpha virt. eigenvalues -- 5.80583 5.84664 5.86627 5.89501 5.90149 Alpha virt. eigenvalues -- 5.91795 5.92427 5.95125 5.97529 5.98102 Alpha virt. eigenvalues -- 5.99911 6.02077 6.03037 6.06263 6.09290 Alpha virt. eigenvalues -- 6.12635 6.15215 6.17191 6.19053 6.20956 Alpha virt. eigenvalues -- 6.23881 6.35692 6.39228 6.41952 6.45379 Alpha virt. eigenvalues -- 6.48977 6.50760 6.58024 6.58876 6.60371 Alpha virt. eigenvalues -- 6.60989 6.63402 6.65225 6.66739 6.68478 Alpha virt. eigenvalues -- 6.70677 6.72677 6.73995 6.76587 6.78672 Alpha virt. eigenvalues -- 6.82964 6.87077 6.93179 6.95870 7.05413 Alpha virt. eigenvalues -- 7.06068 7.16710 7.17225 7.19144 7.23663 Alpha virt. eigenvalues -- 7.25205 7.27817 7.34462 7.38589 7.43349 Alpha virt. eigenvalues -- 7.54930 7.67425 7.76589 7.94558 7.95824 Alpha virt. eigenvalues -- 8.27883 8.32705 13.13153 14.57121 16.79395 Alpha virt. eigenvalues -- 17.40372 17.77855 17.81331 18.11210 18.45618 Alpha virt. eigenvalues -- 19.38099 Beta occ. eigenvalues -- -19.36424 -19.30349 -19.25652 -10.35246 -10.35126 Beta occ. eigenvalues -- -10.29789 -10.29140 -10.28169 -10.27647 -1.27909 Beta occ. eigenvalues -- -1.13456 -0.96472 -0.90804 -0.85539 -0.79977 Beta occ. eigenvalues -- -0.78026 -0.70952 -0.67289 -0.60471 -0.60205 Beta occ. eigenvalues -- -0.57457 -0.56450 -0.55656 -0.54048 -0.52055 Beta occ. eigenvalues -- -0.49805 -0.47800 -0.46906 -0.46318 -0.45970 Beta occ. eigenvalues -- -0.44612 -0.43185 -0.42437 -0.40673 -0.36611 Beta occ. eigenvalues -- -0.34763 Beta virt. eigenvalues -- -0.03084 0.02599 0.03380 0.03543 0.04356 Beta virt. eigenvalues -- 0.05043 0.05290 0.05563 0.05893 0.06651 Beta virt. eigenvalues -- 0.07325 0.07735 0.08104 0.09164 0.10271 Beta virt. eigenvalues -- 0.10639 0.10995 0.11200 0.11772 0.12135 Beta virt. eigenvalues -- 0.12612 0.12947 0.13185 0.13688 0.13952 Beta virt. eigenvalues -- 0.14125 0.14685 0.15143 0.15623 0.16011 Beta virt. eigenvalues -- 0.16366 0.17121 0.17262 0.18266 0.18455 Beta virt. eigenvalues -- 0.19459 0.20000 0.20334 0.20673 0.21201 Beta virt. eigenvalues -- 0.21959 0.22264 0.22922 0.23210 0.23375 Beta virt. eigenvalues -- 0.23769 0.24387 0.24493 0.24830 0.25545 Beta virt. eigenvalues -- 0.26139 0.26250 0.27280 0.27403 0.28428 Beta virt. eigenvalues -- 0.28773 0.29275 0.29763 0.30224 0.30768 Beta virt. eigenvalues -- 0.30809 0.31215 0.31808 0.32264 0.32583 Beta virt. eigenvalues -- 0.33115 0.33478 0.34104 0.34440 0.35182 Beta virt. eigenvalues -- 0.35806 0.35988 0.36261 0.36861 0.37229 Beta virt. eigenvalues -- 0.37604 0.38181 0.38550 0.39244 0.39437 Beta virt. eigenvalues -- 0.39713 0.40073 0.40376 0.40891 0.41249 Beta virt. eigenvalues -- 0.41925 0.41937 0.42530 0.42922 0.43323 Beta virt. eigenvalues -- 0.44095 0.44839 0.44991 0.45361 0.45558 Beta virt. eigenvalues -- 0.46371 0.47094 0.47186 0.47566 0.48283 Beta virt. eigenvalues -- 0.48836 0.49033 0.49243 0.50228 0.50757 Beta virt. eigenvalues -- 0.50864 0.51450 0.51950 0.52230 0.53085 Beta virt. eigenvalues -- 0.53594 0.54370 0.54523 0.55430 0.55694 Beta virt. eigenvalues -- 0.56136 0.56790 0.57252 0.57635 0.57916 Beta virt. eigenvalues -- 0.58397 0.58939 0.60101 0.60380 0.60857 Beta virt. eigenvalues -- 0.61328 0.61537 0.62384 0.62678 0.63386 Beta virt. eigenvalues -- 0.63848 0.64925 0.65864 0.66818 0.67011 Beta virt. eigenvalues -- 0.68108 0.68763 0.69438 0.70212 0.70848 Beta virt. eigenvalues -- 0.70909 0.72970 0.73229 0.73832 0.74600 Beta virt. eigenvalues -- 0.75153 0.75396 0.76252 0.76550 0.76955 Beta virt. eigenvalues -- 0.77453 0.78465 0.78622 0.79255 0.80557 Beta virt. eigenvalues -- 0.80615 0.81120 0.81886 0.82523 0.83210 Beta virt. eigenvalues -- 0.83274 0.84165 0.84475 0.85197 0.85324 Beta virt. eigenvalues -- 0.86011 0.87227 0.87455 0.88301 0.88945 Beta virt. eigenvalues -- 0.89392 0.89615 0.90130 0.90628 0.91340 Beta virt. eigenvalues -- 0.91365 0.92003 0.93009 0.93325 0.93956 Beta virt. eigenvalues -- 0.94825 0.95227 0.96346 0.96969 0.97458 Beta virt. eigenvalues -- 0.97865 0.98249 0.98562 0.99161 0.99523 Beta virt. eigenvalues -- 1.00142 1.01278 1.01597 1.01943 1.02770 Beta virt. eigenvalues -- 1.03458 1.04220 1.05647 1.06378 1.06857 Beta virt. eigenvalues -- 1.07004 1.07386 1.08600 1.08719 1.09322 Beta virt. eigenvalues -- 1.10201 1.10374 1.11632 1.11699 1.12339 Beta virt. eigenvalues -- 1.12466 1.13258 1.13721 1.14308 1.14904 Beta virt. eigenvalues -- 1.16366 1.17034 1.17482 1.18342 1.18779 Beta virt. eigenvalues -- 1.19198 1.19519 1.21006 1.21414 1.22193 Beta virt. eigenvalues -- 1.23143 1.23601 1.24461 1.25067 1.26396 Beta virt. eigenvalues -- 1.26746 1.27329 1.28733 1.28958 1.29528 Beta virt. eigenvalues -- 1.31034 1.31588 1.32210 1.32909 1.33649 Beta virt. eigenvalues -- 1.33818 1.35797 1.36682 1.37166 1.38277 Beta virt. eigenvalues -- 1.39120 1.39362 1.40233 1.40595 1.41462 Beta virt. eigenvalues -- 1.42365 1.42472 1.43822 1.43986 1.44562 Beta virt. eigenvalues -- 1.45149 1.46640 1.47327 1.48052 1.48231 Beta virt. eigenvalues -- 1.49645 1.50925 1.51811 1.52043 1.52967 Beta virt. eigenvalues -- 1.53842 1.54505 1.54825 1.55697 1.56003 Beta virt. eigenvalues -- 1.56877 1.57471 1.58056 1.58399 1.59300 Beta virt. eigenvalues -- 1.59659 1.59962 1.60915 1.61789 1.62229 Beta virt. eigenvalues -- 1.62983 1.63507 1.63903 1.64709 1.65304 Beta virt. eigenvalues -- 1.65849 1.66523 1.66976 1.67148 1.67425 Beta virt. eigenvalues -- 1.68694 1.69479 1.70108 1.71253 1.71850 Beta virt. eigenvalues -- 1.72978 1.73083 1.74074 1.74342 1.76298 Beta virt. eigenvalues -- 1.76768 1.76998 1.77183 1.78104 1.78652 Beta virt. eigenvalues -- 1.80037 1.80851 1.81381 1.81584 1.82875 Beta virt. eigenvalues -- 1.84334 1.84872 1.84989 1.86688 1.87925 Beta virt. eigenvalues -- 1.88026 1.89974 1.90274 1.90662 1.91375 Beta virt. eigenvalues -- 1.92404 1.93317 1.94354 1.94831 1.95574 Beta virt. eigenvalues -- 1.97255 1.98085 1.98600 1.98928 2.00332 Beta virt. eigenvalues -- 2.01228 2.01886 2.02982 2.03996 2.04342 Beta virt. eigenvalues -- 2.06363 2.06983 2.07516 2.08066 2.08937 Beta virt. eigenvalues -- 2.09161 2.11157 2.11722 2.12362 2.13732 Beta virt. eigenvalues -- 2.14460 2.15107 2.15344 2.16452 2.17975 Beta virt. eigenvalues -- 2.18297 2.19297 2.20621 2.21325 2.21582 Beta virt. eigenvalues -- 2.22959 2.23550 2.24629 2.26656 2.27008 Beta virt. eigenvalues -- 2.28162 2.29409 2.29898 2.31557 2.32965 Beta virt. eigenvalues -- 2.34667 2.34978 2.36279 2.37918 2.38092 Beta virt. eigenvalues -- 2.39081 2.39810 2.42068 2.43122 2.44182 Beta virt. eigenvalues -- 2.45510 2.47008 2.47951 2.48316 2.50547 Beta virt. eigenvalues -- 2.51888 2.54936 2.55481 2.57325 2.59152 Beta virt. eigenvalues -- 2.60901 2.61995 2.63660 2.65608 2.67460 Beta virt. eigenvalues -- 2.67783 2.70459 2.71803 2.73337 2.75425 Beta virt. eigenvalues -- 2.77822 2.80845 2.82081 2.83530 2.83756 Beta virt. eigenvalues -- 2.86968 2.88872 2.93157 2.93785 2.95062 Beta virt. eigenvalues -- 2.97282 2.99730 3.00815 3.02575 3.05391 Beta virt. eigenvalues -- 3.08915 3.09786 3.10606 3.12399 3.17147 Beta virt. eigenvalues -- 3.19881 3.20537 3.24072 3.25627 3.26927 Beta virt. eigenvalues -- 3.28795 3.30010 3.31526 3.33714 3.34436 Beta virt. eigenvalues -- 3.35620 3.36547 3.37705 3.40086 3.41175 Beta virt. eigenvalues -- 3.42060 3.42904 3.44303 3.46403 3.47386 Beta virt. eigenvalues -- 3.47692 3.48706 3.50365 3.50933 3.51870 Beta virt. eigenvalues -- 3.53145 3.54502 3.55819 3.56802 3.57475 Beta virt. eigenvalues -- 3.58853 3.59963 3.60604 3.62441 3.62866 Beta virt. eigenvalues -- 3.64101 3.65608 3.66136 3.66607 3.67720 Beta virt. eigenvalues -- 3.68097 3.69490 3.71497 3.72168 3.72810 Beta virt. eigenvalues -- 3.73917 3.74786 3.76643 3.77166 3.78705 Beta virt. eigenvalues -- 3.79073 3.79676 3.81871 3.82674 3.83024 Beta virt. eigenvalues -- 3.84588 3.85741 3.86521 3.87916 3.88986 Beta virt. eigenvalues -- 3.91326 3.92670 3.93437 3.93970 3.95112 Beta virt. eigenvalues -- 3.95311 3.96861 3.97309 3.99212 4.01670 Beta virt. eigenvalues -- 4.02964 4.03646 4.04075 4.05336 4.06844 Beta virt. eigenvalues -- 4.08016 4.09200 4.09678 4.11317 4.13094 Beta virt. eigenvalues -- 4.13752 4.14181 4.15011 4.16859 4.17617 Beta virt. eigenvalues -- 4.20386 4.22134 4.22458 4.24926 4.25767 Beta virt. eigenvalues -- 4.27394 4.28332 4.28694 4.31659 4.32270 Beta virt. eigenvalues -- 4.33678 4.35663 4.36828 4.37994 4.38628 Beta virt. eigenvalues -- 4.40231 4.41341 4.42554 4.45103 4.46052 Beta virt. eigenvalues -- 4.47614 4.48931 4.50410 4.51694 4.53348 Beta virt. eigenvalues -- 4.54453 4.55182 4.57313 4.58371 4.59125 Beta virt. eigenvalues -- 4.61517 4.61842 4.62336 4.63660 4.64631 Beta virt. eigenvalues -- 4.65581 4.67042 4.68478 4.69004 4.69598 Beta virt. eigenvalues -- 4.72338 4.74928 4.75664 4.75994 4.79554 Beta virt. eigenvalues -- 4.80960 4.82526 4.84636 4.86008 4.87463 Beta virt. eigenvalues -- 4.88408 4.89438 4.90074 4.91344 4.93388 Beta virt. eigenvalues -- 4.93879 4.95479 4.98194 4.99608 5.01855 Beta virt. eigenvalues -- 5.02241 5.05638 5.06098 5.08147 5.08996 Beta virt. eigenvalues -- 5.10143 5.11548 5.11804 5.12861 5.14483 Beta virt. eigenvalues -- 5.16882 5.17272 5.18435 5.20387 5.22140 Beta virt. eigenvalues -- 5.23138 5.24365 5.26398 5.27904 5.30398 Beta virt. eigenvalues -- 5.31171 5.32689 5.33880 5.35439 5.36754 Beta virt. eigenvalues -- 5.38716 5.39112 5.39861 5.42661 5.43433 Beta virt. eigenvalues -- 5.45289 5.46701 5.50085 5.50262 5.52371 Beta virt. eigenvalues -- 5.55199 5.55664 5.61249 5.62758 5.64143 Beta virt. eigenvalues -- 5.65672 5.68079 5.69465 5.71383 5.72588 Beta virt. eigenvalues -- 5.77967 5.81020 5.84715 5.86659 5.89591 Beta virt. eigenvalues -- 5.90295 5.91890 5.92702 5.95390 5.97723 Beta virt. eigenvalues -- 5.99630 6.00072 6.02096 6.04529 6.06311 Beta virt. eigenvalues -- 6.09317 6.13226 6.15755 6.20999 6.21713 Beta virt. eigenvalues -- 6.23985 6.24484 6.36572 6.40356 6.43750 Beta virt. eigenvalues -- 6.47149 6.49477 6.51486 6.58056 6.59813 Beta virt. eigenvalues -- 6.61024 6.62194 6.63491 6.66921 6.68249 Beta virt. eigenvalues -- 6.68620 6.70781 6.73299 6.78102 6.79571 Beta virt. eigenvalues -- 6.81834 6.83014 6.88800 6.97652 6.98644 Beta virt. eigenvalues -- 7.05472 7.06086 7.18421 7.19413 7.20558 Beta virt. eigenvalues -- 7.24389 7.26340 7.30013 7.35820 7.38605 Beta virt. eigenvalues -- 7.46516 7.54937 7.67434 7.77615 7.95472 Beta virt. eigenvalues -- 7.96119 8.28887 8.32740 13.16118 14.58557 Beta virt. eigenvalues -- 16.79396 17.40375 17.77849 17.81333 18.11206 Beta virt. eigenvalues -- 18.45612 19.38098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388893 0.447076 0.021982 -0.012140 -0.064201 -0.020514 2 C 0.447076 6.920668 0.459822 0.441988 -0.358170 -0.015084 3 H 0.021982 0.459822 0.355522 -0.002787 -0.034627 -0.026211 4 H -0.012140 0.441988 -0.002787 0.400110 -0.014684 0.000297 5 C -0.064201 -0.358170 -0.034627 -0.014684 5.867513 -0.185498 6 C -0.020514 -0.015084 -0.026211 0.000297 -0.185498 6.282242 7 H -0.015824 -0.065030 -0.021937 -0.001719 0.049620 0.306610 8 H -0.028826 -0.105599 -0.005828 -0.004159 -0.119825 0.403459 9 C 0.010600 0.001607 0.004889 0.001183 0.080278 -0.020813 10 H 0.001561 0.007916 0.000507 0.000512 0.019071 0.037223 11 H 0.002225 0.008779 0.003236 -0.000443 -0.005726 -0.165259 12 C 0.002231 -0.020897 0.000825 -0.001469 -0.101196 -0.019596 13 H -0.000293 -0.001270 -0.000238 -0.000027 0.002770 0.058366 14 H 0.001379 0.002710 0.000273 -0.000111 -0.015490 -0.038537 15 C -0.003895 -0.112926 -0.012976 -0.038999 -0.645259 -0.055249 16 H -0.005462 -0.035499 -0.005169 0.000536 -0.077139 -0.016455 17 H -0.000129 0.018609 0.002610 -0.004491 -0.049845 -0.043390 18 H 0.001056 -0.040479 -0.004947 -0.011535 -0.073400 0.013256 19 O 0.002236 0.010714 -0.003554 -0.012543 -0.623219 0.131147 20 H 0.010276 -0.001421 -0.003146 0.006433 0.045728 0.009570 21 O 0.000782 0.000193 0.000093 -0.000105 -0.000674 -0.038573 22 O 0.000064 -0.000618 0.000004 -0.000047 0.000578 -0.010252 7 8 9 10 11 12 1 H -0.015824 -0.028826 0.010600 0.001561 0.002225 0.002231 2 C -0.065030 -0.105599 0.001607 0.007916 0.008779 -0.020897 3 H -0.021937 -0.005828 0.004889 0.000507 0.003236 0.000825 4 H -0.001719 -0.004159 0.001183 0.000512 -0.000443 -0.001469 5 C 0.049620 -0.119825 0.080278 0.019071 -0.005726 -0.101196 6 C 0.306610 0.403459 -0.020813 0.037223 -0.165259 -0.019596 7 H 0.680142 0.002528 -0.104867 0.010964 -0.086046 -0.057947 8 H 0.002528 0.573356 -0.092607 -0.011268 -0.027468 0.013506 9 C -0.104867 -0.092607 6.008659 0.434466 0.470244 -0.289485 10 H 0.010964 -0.011268 0.434466 0.429389 -0.065185 -0.139148 11 H -0.086046 -0.027468 0.470244 -0.065185 0.757343 -0.037188 12 C -0.057947 0.013506 -0.289485 -0.139148 -0.037188 6.481339 13 H 0.010635 0.021731 -0.113637 0.023392 -0.134650 0.348394 14 H -0.030551 -0.036434 0.009327 -0.030702 0.079548 0.367994 15 C 0.011140 0.055661 -0.050028 -0.007279 -0.050030 0.001925 16 H 0.008491 0.009682 -0.004583 -0.002738 -0.007995 0.003057 17 H -0.000656 0.004141 -0.008848 -0.001456 -0.000291 -0.005882 18 H 0.001802 0.001635 0.001648 -0.000262 -0.000078 0.001592 19 O 0.008325 0.025143 0.000768 -0.011803 0.006476 0.006016 20 H -0.004167 -0.004591 0.003158 -0.003755 0.000278 0.005260 21 O -0.044763 -0.019809 0.078578 0.010622 0.016693 -0.030811 22 O 0.006169 -0.001183 -0.021227 -0.003652 -0.006363 -0.114234 13 14 15 16 17 18 1 H -0.000293 0.001379 -0.003895 -0.005462 -0.000129 0.001056 2 C -0.001270 0.002710 -0.112926 -0.035499 0.018609 -0.040479 3 H -0.000238 0.000273 -0.012976 -0.005169 0.002610 -0.004947 4 H -0.000027 -0.000111 -0.038999 0.000536 -0.004491 -0.011535 5 C 0.002770 -0.015490 -0.645259 -0.077139 -0.049845 -0.073400 6 C 0.058366 -0.038537 -0.055249 -0.016455 -0.043390 0.013256 7 H 0.010635 -0.030551 0.011140 0.008491 -0.000656 0.001802 8 H 0.021731 -0.036434 0.055661 0.009682 0.004141 0.001635 9 C -0.113637 0.009327 -0.050028 -0.004583 -0.008848 0.001648 10 H 0.023392 -0.030702 -0.007279 -0.002738 -0.001456 -0.000262 11 H -0.134650 0.079548 -0.050030 -0.007995 -0.000291 -0.000078 12 C 0.348394 0.367994 0.001925 0.003057 -0.005882 0.001592 13 H 0.680776 -0.215367 0.003895 0.000690 0.000711 0.000112 14 H -0.215367 0.614363 0.000356 -0.000263 -0.000488 -0.000061 15 C 0.003895 0.000356 6.905458 0.447426 0.385522 0.513591 16 H 0.000690 -0.000263 0.447426 0.377309 0.001209 -0.000023 17 H 0.000711 -0.000488 0.385522 0.001209 0.409357 -0.023115 18 H 0.000112 -0.000061 0.513591 -0.000023 -0.023115 0.422432 19 O 0.001638 -0.000976 0.055932 0.005046 0.047435 -0.013795 20 H 0.000355 0.000229 -0.029293 -0.000009 -0.009041 0.002670 21 O -0.006186 0.023459 -0.002013 -0.000874 -0.000808 -0.000004 22 O 0.036852 0.044410 0.000297 0.000212 0.000037 0.000033 19 20 21 22 1 H 0.002236 0.010276 0.000782 0.000064 2 C 0.010714 -0.001421 0.000193 -0.000618 3 H -0.003554 -0.003146 0.000093 0.000004 4 H -0.012543 0.006433 -0.000105 -0.000047 5 C -0.623219 0.045728 -0.000674 0.000578 6 C 0.131147 0.009570 -0.038573 -0.010252 7 H 0.008325 -0.004167 -0.044763 0.006169 8 H 0.025143 -0.004591 -0.019809 -0.001183 9 C 0.000768 0.003158 0.078578 -0.021227 10 H -0.011803 -0.003755 0.010622 -0.003652 11 H 0.006476 0.000278 0.016693 -0.006363 12 C 0.006016 0.005260 -0.030811 -0.114234 13 H 0.001638 0.000355 -0.006186 0.036852 14 H -0.000976 0.000229 0.023459 0.044410 15 C 0.055932 -0.029293 -0.002013 0.000297 16 H 0.005046 -0.000009 -0.000874 0.000212 17 H 0.047435 -0.009041 -0.000808 0.000037 18 H -0.013795 0.002670 -0.000004 0.000033 19 O 9.144589 0.107125 -0.001832 -0.000063 20 H 0.107125 0.739479 0.000076 -0.000005 21 O -0.001832 0.000076 8.429087 -0.292349 22 O -0.000063 -0.000005 -0.292349 8.756904 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001259 -0.000114 0.000011 -0.001611 0.003129 -0.002294 2 C -0.000114 0.000678 -0.000130 -0.000409 -0.001892 0.001560 3 H 0.000011 -0.000130 -0.000113 0.000043 -0.000153 0.000153 4 H -0.001611 -0.000409 0.000043 0.002190 -0.000602 0.001700 5 C 0.003129 -0.001892 -0.000153 -0.000602 0.012124 -0.008708 6 C -0.002294 0.001560 0.000153 0.001700 -0.008708 -0.005578 7 H -0.001319 -0.002183 0.000285 0.000374 -0.000012 -0.001709 8 H 0.000661 0.000830 0.000200 0.000082 -0.003048 0.001180 9 C -0.002267 0.001250 0.000236 0.001097 0.005419 0.006327 10 H -0.000313 -0.000735 0.000072 0.000010 -0.003358 0.002691 11 H -0.000209 0.000390 -0.000003 0.000137 0.000392 0.011925 12 C -0.000615 -0.000477 0.000069 0.000103 -0.000277 -0.000498 13 H 0.000000 0.000101 0.000025 0.000014 -0.000063 -0.009792 14 H 0.000022 -0.000030 -0.000003 -0.000023 0.000784 0.006010 15 C 0.002574 0.000848 -0.000455 -0.002225 -0.003903 -0.005548 16 H 0.000137 0.000226 0.000079 0.000052 0.000728 0.000314 17 H 0.000085 0.000080 0.000052 0.000040 0.000424 0.000005 18 H 0.000146 -0.000385 -0.000229 -0.000668 -0.002872 -0.001146 19 O -0.000001 0.000135 0.000011 0.000030 -0.000928 -0.000303 20 H 0.000592 -0.000121 -0.000049 -0.000359 0.001660 -0.001199 21 O 0.000179 0.000612 -0.000102 0.000004 0.001818 0.005625 22 O -0.000094 -0.000175 0.000012 -0.000002 -0.000232 -0.001095 7 8 9 10 11 12 1 H -0.001319 0.000661 -0.002267 -0.000313 -0.000209 -0.000615 2 C -0.002183 0.000830 0.001250 -0.000735 0.000390 -0.000477 3 H 0.000285 0.000200 0.000236 0.000072 -0.000003 0.000069 4 H 0.000374 0.000082 0.001097 0.000010 0.000137 0.000103 5 C -0.000012 -0.003048 0.005419 -0.003358 0.000392 -0.000277 6 C -0.001709 0.001180 0.006327 0.002691 0.011925 -0.000498 7 H 0.015586 -0.003689 -0.004014 0.003374 -0.001188 0.003776 8 H -0.003689 -0.004394 0.005402 0.001384 0.001907 -0.000136 9 C -0.004014 0.005402 0.025254 -0.007311 -0.012526 -0.014076 10 H 0.003374 0.001384 -0.007311 0.016905 0.000139 -0.007192 11 H -0.001188 0.001907 -0.012526 0.000139 0.006217 -0.009624 12 C 0.003776 -0.000136 -0.014076 -0.007192 -0.009624 -0.011913 13 H -0.001026 -0.002886 -0.004618 -0.009674 0.003564 0.029999 14 H 0.000588 0.002741 -0.006083 0.004031 -0.000724 -0.006056 15 C -0.005182 -0.000920 0.001702 -0.002160 -0.000349 0.000188 16 H -0.000541 -0.000311 0.000582 0.000034 0.000422 0.000039 17 H 0.000106 -0.000148 0.000743 0.000069 0.000499 0.000190 18 H -0.000026 0.000195 -0.001220 -0.000271 -0.000728 -0.000037 19 O -0.000103 -0.000093 0.001071 0.000193 0.000319 0.000042 20 H -0.000282 -0.000167 -0.000990 -0.000338 -0.000132 -0.000337 21 O -0.004050 0.000737 0.014989 0.001405 -0.001278 -0.000951 22 O 0.001450 0.001159 -0.003615 -0.000326 -0.000311 -0.001827 13 14 15 16 17 18 1 H 0.000000 0.000022 0.002574 0.000137 0.000085 0.000146 2 C 0.000101 -0.000030 0.000848 0.000226 0.000080 -0.000385 3 H 0.000025 -0.000003 -0.000455 0.000079 0.000052 -0.000229 4 H 0.000014 -0.000023 -0.002225 0.000052 0.000040 -0.000668 5 C -0.000063 0.000784 -0.003903 0.000728 0.000424 -0.002872 6 C -0.009792 0.006010 -0.005548 0.000314 0.000005 -0.001146 7 H -0.001026 0.000588 -0.005182 -0.000541 0.000106 -0.000026 8 H -0.002886 0.002741 -0.000920 -0.000311 -0.000148 0.000195 9 C -0.004618 -0.006083 0.001702 0.000582 0.000743 -0.001220 10 H -0.009674 0.004031 -0.002160 0.000034 0.000069 -0.000271 11 H 0.003564 -0.000724 -0.000349 0.000422 0.000499 -0.000728 12 C 0.029999 -0.006056 0.000188 0.000039 0.000190 -0.000037 13 H 0.019756 -0.002889 -0.000200 -0.000057 -0.000141 0.000015 14 H -0.002889 0.014032 0.000327 0.000027 0.000103 0.000004 15 C -0.000200 0.000327 0.013242 -0.001300 -0.002735 0.005133 16 H -0.000057 0.000027 -0.001300 -0.000583 -0.000064 0.000218 17 H -0.000141 0.000103 -0.002735 -0.000064 0.000483 0.000108 18 H 0.000015 0.000004 0.005133 0.000218 0.000108 0.001442 19 O -0.000219 0.000212 -0.000522 -0.000092 0.000090 0.000165 20 H -0.000037 0.000058 0.000963 -0.000004 -0.000012 0.000119 21 O -0.020282 -0.009813 0.000247 0.000096 -0.000013 -0.000007 22 O 0.009464 0.004504 0.000039 0.000019 0.000019 0.000000 19 20 21 22 1 H -0.000001 0.000592 0.000179 -0.000094 2 C 0.000135 -0.000121 0.000612 -0.000175 3 H 0.000011 -0.000049 -0.000102 0.000012 4 H 0.000030 -0.000359 0.000004 -0.000002 5 C -0.000928 0.001660 0.001818 -0.000232 6 C -0.000303 -0.001199 0.005625 -0.001095 7 H -0.000103 -0.000282 -0.004050 0.001450 8 H -0.000093 -0.000167 0.000737 0.001159 9 C 0.001071 -0.000990 0.014989 -0.003615 10 H 0.000193 -0.000338 0.001405 -0.000326 11 H 0.000319 -0.000132 -0.001278 -0.000311 12 C 0.000042 -0.000337 -0.000951 -0.001827 13 H -0.000219 -0.000037 -0.020282 0.009464 14 H 0.000212 0.000058 -0.009813 0.004504 15 C -0.000522 0.000963 0.000247 0.000039 16 H -0.000092 -0.000004 0.000096 0.000019 17 H 0.000090 -0.000012 -0.000013 0.000019 18 H 0.000165 0.000119 -0.000007 0.000000 19 O 0.000145 -0.000160 0.000026 0.000029 20 H -0.000160 0.000744 0.000030 0.000013 21 O 0.000026 0.000030 0.454261 -0.156983 22 O 0.000029 0.000013 -0.156983 0.856594 Mulliken charges and spin densities: 1 2 1 H 0.260924 -0.000040 2 C -1.563086 0.000060 3 H 0.271655 0.000010 4 H 0.254199 -0.000024 5 C 2.303393 0.000427 6 C -0.586737 -0.000377 7 H 0.337082 0.000215 8 H 0.346754 0.000685 9 C -0.399313 0.007350 10 H 0.301625 -0.001370 11 H 0.241898 -0.001162 12 C -0.414288 -0.019611 13 H 0.281350 0.011054 14 H 0.224931 0.007821 15 C -1.373256 -0.000236 16 H 0.302554 0.000022 17 H 0.278809 -0.000016 18 H 0.207870 -0.000043 19 O -0.884805 0.000047 20 H 0.124791 -0.000007 21 O -0.120783 0.286552 22 O -0.395568 0.708642 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.776308 0.000006 5 C 2.303393 0.000427 6 C 0.097099 0.000524 9 C 0.144211 0.004818 12 C 0.091994 -0.000736 15 C -0.584024 -0.000272 19 O -0.760014 0.000040 21 O -0.120783 0.286552 22 O -0.395568 0.708642 APT charges: 1 1 H -0.021108 2 C -0.019186 3 H 0.001430 4 H -0.012380 5 C 0.520970 6 C 0.009174 7 H -0.008329 8 H -0.044072 9 C 0.030485 10 H 0.013310 11 H -0.010117 12 C 0.431751 13 H -0.034016 14 H -0.021389 15 C -0.004868 16 H 0.001845 17 H 0.000267 18 H -0.008263 19 O -0.634623 20 H 0.234915 21 O -0.329994 22 O -0.095802 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.051244 5 C 0.520970 6 C -0.043228 9 C 0.033678 12 C 0.376347 15 C -0.011019 19 O -0.399708 21 O -0.329994 22 O -0.095802 Electronic spatial extent (au): = 1823.9227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0445 Y= -0.3159 Z= -0.9836 Tot= 2.2907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.7465 YY= -57.3229 ZZ= -52.1368 XY= -8.6815 XZ= -0.7767 YZ= -0.7327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0111 YY= 2.4125 ZZ= 7.5986 XY= -8.6815 XZ= -0.7767 YZ= -0.7327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.2178 YYY= -0.1240 ZZZ= -11.8693 XYY= 10.9147 XXY= -8.6169 XXZ= -3.4434 XZZ= -1.0196 YZZ= -1.4822 YYZ= 1.2183 XYZ= -0.2336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1955.9806 YYYY= -303.5618 ZZZZ= -226.5308 XXXY= -57.3215 XXXZ= 5.2108 YYYX= 7.3309 YYYZ= 4.4082 ZZZX= 29.9047 ZZZY= 8.8876 XXYY= -357.2397 XXZZ= -318.5161 YYZZ= -89.0434 XXYZ= -7.5218 YYXZ= -1.3574 ZZXY= 8.8631 N-N= 4.824162697940D+02 E-N=-2.044899744950D+03 KE= 4.593186451672D+02 Exact polarizability: 106.523 1.400 83.034 -1.896 -0.617 81.021 Approx polarizability: 98.293 3.946 90.777 -1.598 0.531 91.207 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00301 0.00107 0.00100 2 C(13) -0.00002 -0.01901 -0.00678 -0.00634 3 H(1) 0.00000 0.00220 0.00078 0.00073 4 H(1) 0.00000 -0.00657 -0.00234 -0.00219 5 C(13) 0.00011 0.11839 0.04224 0.03949 6 C(13) -0.00015 -0.16662 -0.05945 -0.05558 7 H(1) 0.00020 0.88788 0.31682 0.29616 8 H(1) 0.00001 0.03440 0.01227 0.01147 9 C(13) -0.00089 -0.99822 -0.35619 -0.33297 10 H(1) -0.00042 -1.89162 -0.67498 -0.63098 11 H(1) -0.00011 -0.49460 -0.17648 -0.16498 12 C(13) -0.01072 -12.05263 -4.30068 -4.02033 13 H(1) 0.00552 24.68498 8.80821 8.23402 14 H(1) 0.00464 20.74222 7.40134 6.91886 15 C(13) -0.00001 -0.00748 -0.00267 -0.00249 16 H(1) 0.00000 -0.00178 -0.00064 -0.00059 17 H(1) 0.00000 0.00658 0.00235 0.00220 18 H(1) 0.00000 -0.00274 -0.00098 -0.00091 19 O(17) -0.00003 0.01834 0.00655 0.00612 20 H(1) 0.00000 -0.00285 -0.00102 -0.00095 21 O(17) 0.03937 -23.86893 -8.51703 -7.96182 22 O(17) 0.03964 -24.02827 -8.57388 -8.01497 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001149 -0.000604 -0.000545 2 Atom 0.001329 -0.000652 -0.000677 3 Atom 0.001283 -0.000546 -0.000737 4 Atom 0.000840 -0.000416 -0.000424 5 Atom 0.002380 -0.001199 -0.001181 6 Atom 0.006030 -0.003337 -0.002693 7 Atom 0.007606 -0.003465 -0.004142 8 Atom 0.004242 -0.002909 -0.001333 9 Atom 0.004687 -0.000948 -0.003739 10 Atom 0.002068 0.000089 -0.002156 11 Atom 0.004382 -0.000903 -0.003479 12 Atom 0.001844 0.004137 -0.005981 13 Atom -0.005660 0.013734 -0.008074 14 Atom -0.000351 -0.003844 0.004196 15 Atom 0.001468 -0.000765 -0.000703 16 Atom 0.001483 -0.000943 -0.000541 17 Atom 0.001275 -0.000572 -0.000703 18 Atom 0.000877 -0.000457 -0.000420 19 Atom 0.001336 -0.000601 -0.000735 20 Atom 0.001060 -0.000603 -0.000457 21 Atom -0.517890 0.314165 0.203725 22 Atom -0.934164 0.559214 0.374951 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000383 0.000494 -0.000111 2 Atom -0.000296 0.000168 -0.000021 3 Atom -0.000621 -0.000069 0.000015 4 Atom -0.000126 0.000072 -0.000009 5 Atom 0.000305 0.000044 -0.000017 6 Atom 0.001151 0.001519 0.000584 7 Atom -0.002571 -0.000789 0.000176 8 Atom -0.000171 0.003024 -0.000080 9 Atom 0.005887 0.001120 0.000158 10 Atom 0.003309 0.000978 0.000535 11 Atom 0.005273 -0.002772 -0.001853 12 Atom 0.012746 0.005258 0.010511 13 Atom 0.008016 0.000924 0.005744 14 Atom 0.007156 0.009737 0.009693 15 Atom 0.000375 -0.000540 -0.000093 16 Atom 0.000056 -0.000977 -0.000036 17 Atom 0.000806 -0.000621 -0.000252 18 Atom 0.000199 -0.000296 -0.000047 19 Atom 0.000898 0.000465 0.000148 20 Atom 0.000400 0.000606 0.000138 21 Atom -0.581019 0.598630 -1.046266 22 Atom -1.109744 1.056961 -1.950574 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.368 -0.131 -0.123 0.0171 0.8200 0.5721 1 H(1) Bbb -0.0007 -0.359 -0.128 -0.120 -0.3237 -0.5369 0.7791 Bcc 0.0014 0.727 0.260 0.243 0.9460 -0.1985 0.2562 Baa -0.0007 -0.094 -0.033 -0.031 0.1655 0.8484 -0.5028 2 C(13) Bbb -0.0007 -0.092 -0.033 -0.031 0.0028 0.5094 0.8605 Bcc 0.0014 0.186 0.066 0.062 0.9862 -0.1439 0.0819 Baa -0.0007 -0.397 -0.142 -0.132 0.2142 0.6151 0.7588 3 H(1) Bbb -0.0007 -0.390 -0.139 -0.130 0.2033 0.7318 -0.6505 Bcc 0.0015 0.787 0.281 0.263 0.9554 -0.2936 -0.0317 Baa -0.0004 -0.230 -0.082 -0.077 0.0493 0.8201 0.5702 4 H(1) Bbb -0.0004 -0.228 -0.081 -0.076 -0.1027 -0.5637 0.8196 Bcc 0.0009 0.457 0.163 0.152 0.9935 -0.0989 0.0565 Baa -0.0012 -0.165 -0.059 -0.055 -0.0827 0.9276 0.3643 5 C(13) Bbb -0.0012 -0.157 -0.056 -0.053 0.0196 -0.3640 0.9312 Bcc 0.0024 0.323 0.115 0.108 0.9964 0.0841 0.0119 Baa -0.0037 -0.495 -0.177 -0.165 -0.0311 0.8823 -0.4696 6 C(13) Bbb -0.0028 -0.370 -0.132 -0.123 -0.2092 0.4537 0.8663 Bcc 0.0064 0.864 0.308 0.288 0.9774 0.1252 0.1705 Baa -0.0042 -2.238 -0.799 -0.746 0.0613 -0.0245 0.9978 7 H(1) Bbb -0.0040 -2.152 -0.768 -0.718 0.2164 0.9763 0.0107 Bcc 0.0082 4.390 1.566 1.464 0.9744 -0.2152 -0.0652 Baa -0.0029 -1.555 -0.555 -0.519 0.0131 0.9996 0.0256 8 H(1) Bbb -0.0027 -1.418 -0.506 -0.473 -0.4018 -0.0182 0.9156 Bcc 0.0056 2.973 1.061 0.992 0.9156 -0.0223 0.4014 Baa -0.0049 -0.653 -0.233 -0.218 -0.5137 0.7560 0.4057 9 C(13) Bbb -0.0036 -0.486 -0.173 -0.162 0.1508 -0.3859 0.9101 Bcc 0.0085 1.138 0.406 0.380 0.8446 0.5287 0.0842 Baa -0.0025 -1.339 -0.478 -0.447 -0.5319 0.5437 0.6492 10 H(1) Bbb -0.0022 -1.174 -0.419 -0.392 0.2947 -0.5999 0.7438 Bcc 0.0047 2.513 0.897 0.838 0.7939 0.5869 0.1589 Baa -0.0044 -2.373 -0.847 -0.792 0.0141 0.4467 0.8946 11 H(1) Bbb -0.0041 -2.194 -0.783 -0.732 -0.5740 0.7362 -0.3585 Bcc 0.0086 4.567 1.630 1.523 0.8187 0.5084 -0.2668 Baa -0.0133 -1.786 -0.637 -0.596 0.2933 -0.6413 0.7090 12 C(13) Bbb -0.0073 -0.984 -0.351 -0.328 0.7534 -0.3015 -0.5844 Bcc 0.0206 2.771 0.989 0.924 0.5886 0.7056 0.3947 Baa -0.0101 -5.369 -1.916 -1.791 0.4776 -0.3549 0.8037 13 H(1) Bbb -0.0078 -4.172 -1.489 -1.392 0.8173 -0.1561 -0.5547 Bcc 0.0179 9.540 3.404 3.182 0.3224 0.9218 0.2155 Baa -0.0104 -5.555 -1.982 -1.853 -0.1690 0.8694 -0.4643 14 H(1) Bbb -0.0080 -4.279 -1.527 -1.427 0.8240 -0.1339 -0.5506 Bcc 0.0184 9.834 3.509 3.280 0.5408 0.4756 0.6938 Baa -0.0008 -0.112 -0.040 -0.037 0.1008 0.5627 0.8205 15 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 -0.2565 0.8115 -0.5250 Bcc 0.0017 0.222 0.079 0.074 0.9613 0.1575 -0.2261 Baa -0.0010 -0.509 -0.181 -0.170 0.1961 0.8211 0.5361 16 H(1) Bbb -0.0009 -0.494 -0.176 -0.165 0.3198 -0.5704 0.7566 Bcc 0.0019 1.003 0.358 0.334 0.9270 0.0231 -0.3744 Baa -0.0009 -0.479 -0.171 -0.160 -0.0117 0.6298 0.7767 17 H(1) Bbb -0.0009 -0.460 -0.164 -0.153 -0.4296 0.6982 -0.5726 Bcc 0.0018 0.939 0.335 0.313 0.9029 0.3404 -0.2624 Baa -0.0005 -0.261 -0.093 -0.087 0.0155 0.7949 0.6066 18 H(1) Bbb -0.0005 -0.257 -0.092 -0.086 0.2538 -0.5899 0.7665 Bcc 0.0010 0.518 0.185 0.173 0.9671 0.1421 -0.2109 Baa -0.0010 0.069 0.025 0.023 -0.3940 0.8907 0.2266 19 O(17) Bbb -0.0008 0.059 0.021 0.020 -0.0884 -0.2821 0.9553 Bcc 0.0018 -0.129 -0.046 -0.043 0.9148 0.3564 0.1899 Baa -0.0007 -0.370 -0.132 -0.124 -0.2280 0.9735 0.0179 20 H(1) Bbb -0.0007 -0.357 -0.127 -0.119 -0.3110 -0.0903 0.9461 Bcc 0.0014 0.727 0.260 0.243 0.9227 0.2101 0.3233 Baa -0.8566 61.980 22.116 20.674 0.8432 -0.0591 -0.5344 21 O(17) Bbb -0.7736 55.979 19.975 18.672 0.3977 0.7375 0.5459 Bcc 1.6302 -117.958 -42.090 -39.347 -0.3618 0.6728 -0.6453 Baa -1.5290 110.636 39.478 36.904 0.9320 0.2790 -0.2316 22 O(17) Bbb -1.4856 107.500 38.359 35.858 -0.0232 0.6834 0.7297 Bcc 3.0146 -218.136 -77.836 -72.762 -0.3618 0.6746 -0.6434 --------------------------------------------------------------------------------- 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 --- -13.4355 -4.1305 -2.3397 0.0002 0.0006 0.0012 Low frequencies --- 38.8543 58.5429 92.5896 Diagonal vibrational polarizability: 55.1602587 19.7513159 73.7252731 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 -- 38.8309 58.5399 92.5866 Red. masses -- 4.0341 7.4368 3.5234 Frc consts -- 0.0036 0.0150 0.0178 IR Inten -- 3.9756 2.6007 1.9798 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.12 0.08 0.19 0.05 -0.01 0.09 0.12 0.11 2 6 0.03 0.03 0.03 0.18 0.09 0.00 0.09 0.06 0.09 3 1 -0.04 -0.03 0.13 0.28 0.07 -0.02 0.16 -0.01 0.15 4 1 0.02 0.01 -0.11 0.17 0.20 0.03 0.09 0.12 0.11 5 6 0.00 0.00 0.00 0.07 0.01 -0.01 0.02 -0.02 -0.02 6 6 0.02 0.02 0.16 0.08 -0.12 -0.05 0.02 -0.10 -0.12 7 1 -0.04 0.01 0.21 0.16 -0.15 -0.06 0.07 -0.02 -0.26 8 1 0.12 0.04 0.18 0.08 -0.13 -0.05 -0.01 -0.26 -0.17 9 6 -0.01 0.01 0.23 0.00 -0.18 -0.08 0.01 -0.07 0.04 10 1 -0.05 -0.01 0.31 0.03 -0.13 -0.18 0.05 -0.13 0.12 11 1 0.02 0.10 0.25 -0.08 -0.27 -0.10 -0.03 0.06 0.07 12 6 -0.02 -0.08 0.14 0.04 -0.14 0.05 0.03 -0.07 0.10 13 1 -0.03 -0.06 0.26 0.04 -0.15 0.03 0.10 0.03 0.38 14 1 -0.07 -0.25 0.10 0.13 -0.05 0.09 0.08 -0.35 0.02 15 6 -0.14 -0.12 -0.07 0.06 0.06 0.01 0.10 -0.06 -0.02 16 1 -0.22 -0.17 0.03 0.16 0.03 -0.01 0.28 -0.17 -0.01 17 1 -0.14 -0.13 -0.11 -0.04 0.02 0.00 -0.03 -0.14 -0.13 18 1 -0.15 -0.15 -0.19 0.06 0.18 0.04 0.10 0.10 0.09 19 8 0.09 0.07 -0.13 -0.06 0.05 0.02 -0.11 0.05 -0.03 20 1 0.19 0.14 -0.11 -0.05 0.03 0.01 -0.14 0.08 -0.02 21 8 0.03 0.04 -0.06 -0.05 -0.19 0.20 -0.14 0.20 -0.15 22 8 -0.02 0.03 -0.24 -0.29 0.37 -0.14 -0.01 -0.02 0.10 4 5 6 A A A Frequencies -- 128.5759 190.1522 231.3290 Red. masses -- 3.0338 3.9654 1.0736 Frc consts -- 0.0296 0.0845 0.0339 IR Inten -- 0.9919 1.4393 4.4976 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.07 -0.08 -0.19 0.01 0.04 -0.30 -0.17 -0.08 2 6 0.11 0.01 -0.06 -0.13 -0.06 0.02 -0.02 0.01 0.04 3 1 0.13 0.05 -0.11 -0.28 -0.03 0.05 0.24 0.09 -0.18 4 1 0.10 0.08 -0.08 -0.10 -0.26 0.02 0.00 0.10 0.37 5 6 0.04 0.00 0.05 0.08 0.06 -0.01 0.00 0.01 -0.01 6 6 0.05 -0.03 0.18 0.05 0.16 -0.02 0.00 0.01 -0.03 7 1 0.06 -0.17 0.38 0.07 0.11 0.05 0.01 0.01 -0.04 8 1 0.11 0.21 0.25 0.07 0.21 0.00 -0.01 0.00 -0.03 9 6 0.01 -0.12 -0.08 -0.09 0.05 -0.04 0.00 0.01 -0.01 10 1 -0.02 -0.01 -0.25 -0.20 0.12 -0.08 0.00 0.00 0.00 11 1 0.03 -0.34 -0.12 -0.17 0.02 -0.05 -0.02 0.02 -0.01 12 6 -0.01 -0.01 -0.10 -0.06 -0.13 0.06 0.02 -0.03 0.03 13 1 0.09 0.06 -0.08 -0.13 -0.13 0.27 0.00 -0.03 0.10 14 1 -0.06 -0.03 -0.11 0.07 -0.29 0.02 0.06 -0.08 0.02 15 6 -0.11 0.05 0.04 0.20 0.02 0.01 0.01 -0.01 -0.01 16 1 -0.29 0.14 0.04 0.29 -0.01 -0.01 -0.38 0.21 -0.02 17 1 -0.02 0.12 0.16 0.21 0.01 -0.07 0.36 0.18 0.14 18 1 -0.12 -0.06 -0.11 0.22 0.03 0.12 0.02 -0.43 -0.16 19 8 0.09 -0.01 0.04 0.23 0.01 -0.02 -0.02 0.02 -0.01 20 1 0.21 -0.04 0.03 0.09 0.06 -0.01 0.15 -0.03 -0.02 21 8 -0.14 0.08 -0.13 -0.14 -0.04 -0.03 0.00 0.00 0.00 22 8 -0.05 0.00 0.08 -0.13 -0.04 0.02 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 258.6774 265.0932 297.1803 Red. masses -- 1.8864 1.1191 1.0444 Frc consts -- 0.0744 0.0463 0.0543 IR Inten -- 4.4867 6.4413 92.7219 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.05 0.02 0.29 0.30 0.20 -0.07 -0.02 -0.01 2 6 0.07 0.02 0.00 -0.02 0.01 0.04 -0.01 0.02 0.02 3 1 0.06 -0.01 0.04 -0.37 -0.14 0.36 0.05 0.02 -0.02 4 1 0.06 0.04 -0.06 -0.03 -0.17 -0.37 0.00 0.03 0.08 5 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.01 -0.03 -0.03 0.00 -0.01 -0.04 -0.01 0.00 -0.01 7 1 0.02 0.07 -0.17 0.03 0.01 -0.09 -0.01 0.00 -0.02 8 1 0.00 -0.20 -0.08 -0.04 -0.05 -0.06 -0.02 0.02 -0.01 9 6 0.01 0.03 0.14 0.01 -0.01 -0.03 -0.01 0.00 -0.02 10 1 -0.07 -0.10 0.43 0.02 -0.01 -0.04 0.01 0.01 -0.04 11 1 0.22 0.30 0.20 -0.01 -0.01 -0.03 -0.04 -0.02 -0.03 12 6 -0.09 0.05 -0.12 0.03 -0.03 0.01 0.00 0.00 0.01 13 1 -0.02 0.05 -0.37 0.01 -0.03 0.07 -0.01 0.00 0.03 14 1 -0.29 0.23 -0.09 0.08 -0.07 0.00 0.03 -0.01 0.01 15 6 0.06 -0.01 -0.01 -0.02 0.03 0.01 -0.01 -0.01 0.00 16 1 -0.05 0.06 -0.02 -0.27 0.20 -0.02 0.15 -0.11 0.01 17 1 0.19 0.05 0.02 0.18 0.16 0.15 -0.17 -0.09 -0.08 18 1 0.07 -0.16 -0.03 -0.02 -0.20 -0.11 -0.02 0.17 0.06 19 8 0.03 0.00 -0.01 -0.02 0.00 0.01 -0.02 0.00 0.02 20 1 0.27 -0.08 -0.03 0.20 -0.08 -0.01 0.87 -0.32 -0.06 21 8 -0.07 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.01 22 8 -0.07 0.00 0.05 0.01 0.01 0.00 0.00 -0.01 -0.01 10 11 12 A A A Frequencies -- 343.9253 352.9529 369.4561 Red. masses -- 2.8740 2.7091 2.9200 Frc consts -- 0.2003 0.1988 0.2348 IR Inten -- 0.3072 12.2092 4.1762 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 -0.04 0.03 0.08 0.10 0.11 0.21 -0.08 -0.12 2 6 -0.15 -0.04 0.08 0.11 0.05 0.10 0.04 0.03 -0.12 3 1 -0.12 0.01 0.01 0.30 -0.04 0.13 -0.04 0.10 -0.17 4 1 -0.11 -0.17 0.29 0.09 0.23 0.18 0.02 0.07 -0.29 5 6 0.00 0.02 0.01 0.03 -0.01 0.03 -0.01 0.04 0.04 6 6 0.03 -0.03 -0.01 -0.02 0.05 -0.14 0.00 0.12 0.02 7 1 0.08 0.02 -0.10 0.05 0.15 -0.32 -0.05 0.11 0.07 8 1 0.00 -0.12 -0.05 -0.19 -0.13 -0.21 -0.02 0.19 0.04 9 6 0.09 -0.03 0.05 -0.04 0.09 -0.07 0.02 0.12 -0.01 10 1 0.01 -0.10 0.25 -0.04 0.07 -0.03 -0.11 0.11 0.11 11 1 0.22 0.16 0.09 -0.11 0.15 -0.05 0.08 0.21 0.01 12 6 0.09 -0.13 -0.10 -0.02 0.01 0.01 0.05 -0.12 -0.05 13 1 0.08 -0.13 -0.06 -0.08 -0.02 0.08 -0.07 -0.17 0.13 14 1 0.06 -0.18 -0.12 0.07 -0.04 0.00 0.16 -0.27 -0.08 15 6 -0.13 0.10 0.01 -0.17 -0.03 -0.01 0.00 -0.16 -0.02 16 1 0.00 0.04 0.00 -0.22 -0.11 0.10 -0.07 -0.31 0.16 17 1 -0.35 0.01 0.07 -0.33 -0.09 0.01 0.06 -0.19 -0.25 18 1 -0.16 0.35 -0.03 -0.20 0.09 -0.22 0.00 -0.29 -0.08 19 8 0.04 0.05 -0.04 0.16 -0.11 0.08 -0.10 0.01 0.13 20 1 -0.01 0.12 -0.02 -0.20 -0.06 0.08 -0.05 -0.12 0.09 21 8 0.02 -0.08 -0.10 -0.01 0.00 0.01 0.01 -0.08 -0.08 22 8 0.04 0.12 0.10 -0.02 -0.02 -0.01 0.01 0.09 0.08 13 14 15 A A A Frequencies -- 431.9036 474.2585 515.5021 Red. masses -- 2.2159 2.6634 4.0159 Frc consts -- 0.2435 0.3530 0.6288 IR Inten -- 0.1997 6.3936 14.5864 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.21 0.15 0.29 -0.28 -0.06 0.01 0.22 -0.02 2 6 0.07 0.02 0.08 0.10 -0.09 -0.04 -0.08 0.20 -0.04 3 1 0.26 -0.18 0.25 0.12 -0.01 -0.15 0.05 0.13 0.00 4 1 0.05 0.19 0.14 0.06 0.07 -0.18 -0.12 0.40 -0.07 5 6 -0.04 -0.09 -0.10 -0.05 -0.10 0.11 -0.15 0.08 -0.01 6 6 -0.04 0.07 0.07 -0.10 0.00 -0.02 -0.14 -0.10 0.02 7 1 -0.25 -0.04 0.33 -0.08 0.08 -0.15 -0.01 -0.08 -0.07 8 1 0.11 0.33 0.17 -0.29 -0.09 -0.07 -0.13 -0.22 -0.01 9 6 -0.01 0.08 0.01 -0.04 0.08 -0.05 -0.14 -0.14 0.03 10 1 -0.07 0.09 0.05 -0.05 0.06 -0.02 -0.05 -0.11 -0.08 11 1 0.02 0.09 0.01 -0.06 0.10 -0.04 -0.16 -0.25 0.01 12 6 0.00 -0.04 -0.01 -0.01 -0.03 0.00 -0.08 -0.05 0.00 13 1 -0.08 -0.08 0.07 -0.11 -0.07 0.12 -0.08 -0.06 -0.06 14 1 0.04 -0.12 -0.03 0.10 -0.12 -0.02 -0.19 -0.06 -0.01 15 6 0.04 0.09 -0.04 -0.01 -0.01 0.20 0.06 -0.03 0.00 16 1 0.13 0.23 -0.23 0.06 0.13 0.04 0.14 -0.06 0.00 17 1 0.05 0.13 0.12 0.03 0.04 0.36 0.27 0.02 -0.21 18 1 0.06 0.15 0.09 0.01 0.04 0.33 0.11 -0.23 0.25 19 8 -0.06 -0.14 -0.06 0.03 0.07 -0.15 0.16 -0.07 0.01 20 1 -0.06 -0.20 -0.08 0.20 0.33 -0.07 -0.01 -0.06 0.01 21 8 0.01 -0.04 -0.04 0.02 -0.02 -0.02 0.11 0.00 -0.06 22 8 0.01 0.04 0.03 0.02 0.03 0.02 0.13 0.12 0.06 16 17 18 A A A Frequencies -- 590.7617 753.8192 788.2883 Red. masses -- 3.1983 1.4912 2.6783 Frc consts -- 0.6576 0.4992 0.9806 IR Inten -- 4.7446 1.1193 1.8851 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.15 -0.02 0.01 -0.05 0.00 -0.06 0.14 -0.03 2 6 -0.09 0.15 -0.04 0.03 -0.03 0.01 -0.06 0.11 -0.04 3 1 0.01 0.11 -0.02 -0.02 -0.01 0.00 -0.06 0.10 -0.03 4 1 -0.12 0.33 -0.07 0.04 -0.09 0.00 -0.07 0.13 -0.05 5 6 -0.14 0.01 0.01 0.02 0.01 0.00 0.04 0.00 -0.02 6 6 -0.06 -0.04 0.03 -0.08 -0.07 -0.04 0.17 0.07 -0.12 7 1 -0.08 -0.03 0.04 -0.06 -0.33 0.31 0.20 -0.15 0.19 8 1 -0.12 0.03 0.04 -0.03 0.35 0.09 0.32 0.37 -0.01 9 6 0.19 0.03 -0.04 -0.06 -0.04 -0.08 -0.04 -0.07 -0.02 10 1 0.21 -0.10 0.18 -0.04 -0.33 0.41 -0.13 -0.15 0.20 11 1 0.39 0.20 0.00 0.14 0.47 0.03 -0.11 0.25 0.05 12 6 0.19 0.02 -0.02 -0.03 0.00 -0.03 -0.04 -0.04 0.00 13 1 0.18 0.05 0.14 -0.08 0.00 0.15 0.11 0.03 -0.15 14 1 0.40 -0.02 -0.02 0.19 -0.06 -0.03 -0.17 0.10 0.03 15 6 -0.01 -0.02 0.06 0.01 0.02 -0.03 -0.03 -0.07 0.20 16 1 0.11 -0.02 0.00 -0.02 -0.01 0.01 -0.11 -0.06 0.25 17 1 0.12 0.01 -0.06 -0.02 0.00 -0.05 -0.12 -0.09 0.32 18 1 0.03 -0.09 0.30 0.00 0.02 -0.10 -0.05 -0.01 0.10 19 8 0.06 -0.05 -0.03 0.04 0.05 0.04 -0.05 -0.09 -0.08 20 1 -0.02 0.01 -0.02 0.00 0.05 0.04 -0.03 -0.08 -0.08 21 8 -0.08 0.00 0.05 0.02 0.04 0.04 0.01 0.04 0.03 22 8 -0.11 -0.11 -0.05 0.02 0.00 -0.01 0.02 0.01 0.00 19 20 21 A A A Frequencies -- 889.5682 896.1326 945.9224 Red. masses -- 2.3650 1.8254 1.5526 Frc consts -- 1.1026 0.8637 0.8185 IR Inten -- 3.0677 0.6205 0.7774 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.11 -0.06 -0.12 0.05 -0.03 0.14 -0.30 -0.03 2 6 0.00 0.10 -0.02 0.01 0.05 0.00 -0.03 0.10 0.07 3 1 -0.23 0.20 -0.05 -0.14 0.12 -0.02 -0.23 0.41 -0.24 4 1 0.05 -0.21 0.04 0.04 -0.15 0.05 -0.05 0.04 -0.20 5 6 0.10 -0.01 -0.02 0.06 0.03 0.03 0.06 -0.05 0.07 6 6 -0.04 -0.14 -0.03 0.06 -0.05 0.12 -0.05 0.02 0.01 7 1 -0.21 -0.24 0.19 0.21 0.11 -0.18 -0.12 0.06 -0.01 8 1 0.10 0.11 0.06 -0.03 -0.38 0.01 -0.14 0.01 0.00 9 6 0.05 0.11 0.02 -0.03 0.03 -0.04 -0.01 -0.01 0.00 10 1 0.44 0.04 -0.18 -0.21 0.06 0.05 -0.10 0.02 0.02 11 1 -0.11 -0.03 -0.02 0.31 -0.02 -0.05 -0.04 -0.01 0.01 12 6 -0.05 0.13 0.08 -0.10 0.02 -0.10 0.03 -0.05 -0.01 13 1 -0.31 -0.03 0.19 -0.33 -0.05 0.37 0.14 0.00 -0.12 14 1 -0.05 -0.12 0.01 0.38 -0.21 -0.12 -0.04 0.07 0.02 15 6 0.04 -0.02 0.06 0.00 0.01 0.01 0.07 -0.04 -0.08 16 1 -0.12 -0.04 0.17 0.00 -0.03 0.05 -0.05 0.18 -0.24 17 1 -0.12 -0.07 0.16 0.00 0.00 -0.03 -0.16 -0.05 0.35 18 1 0.00 0.06 -0.20 0.00 0.00 -0.02 0.02 0.26 -0.33 19 8 0.01 -0.01 -0.01 -0.04 -0.07 -0.06 -0.01 -0.03 -0.01 20 1 -0.02 -0.01 -0.01 -0.02 -0.07 -0.06 0.00 0.03 0.01 21 8 -0.01 -0.11 -0.09 0.02 0.04 0.06 0.00 0.03 0.02 22 8 -0.02 0.01 0.02 0.02 0.00 -0.01 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 956.4683 981.2427 1016.8443 Red. masses -- 1.8912 2.1456 1.2989 Frc consts -- 1.0194 1.2172 0.7913 IR Inten -- 12.8722 39.9077 1.7739 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.05 -0.04 0.33 -0.43 0.05 -0.19 -0.02 -0.06 2 6 0.09 0.00 0.00 -0.01 -0.04 0.10 0.08 0.05 0.01 3 1 -0.16 0.07 0.02 0.00 0.16 -0.15 -0.27 0.21 -0.04 4 1 0.16 -0.39 0.13 -0.06 0.13 -0.19 0.16 -0.41 0.07 5 6 0.06 0.09 0.03 -0.05 0.08 0.13 0.00 0.00 0.00 6 6 -0.13 0.03 0.01 0.08 0.02 -0.01 0.03 -0.01 0.01 7 1 -0.22 0.08 -0.01 0.40 -0.13 0.03 0.09 -0.02 0.00 8 1 -0.22 0.05 0.01 -0.03 0.10 0.00 -0.13 0.04 0.00 9 6 -0.02 -0.03 0.02 0.00 -0.02 -0.03 0.00 0.03 -0.03 10 1 -0.10 0.01 0.02 0.21 -0.15 0.06 0.00 -0.01 0.03 11 1 -0.07 -0.02 0.02 -0.05 0.16 0.01 -0.09 0.14 -0.01 12 6 0.09 -0.06 0.00 -0.01 0.09 0.07 0.00 -0.02 0.04 13 1 0.26 0.02 -0.20 -0.09 0.03 0.07 0.05 -0.02 -0.11 14 1 -0.05 0.13 0.04 -0.06 -0.01 0.04 -0.13 0.08 0.05 15 6 0.02 0.08 0.05 -0.01 0.08 -0.07 -0.10 -0.04 -0.03 16 1 -0.11 -0.23 0.43 0.05 -0.07 0.04 0.22 0.12 -0.36 17 1 0.01 -0.01 -0.34 0.12 0.08 -0.39 0.20 0.10 0.02 18 1 0.01 -0.13 -0.16 0.01 -0.09 0.01 -0.02 -0.08 0.50 19 8 -0.03 -0.08 -0.08 -0.03 -0.10 -0.07 0.01 0.00 0.01 20 1 0.00 -0.03 -0.06 0.03 0.06 -0.02 -0.06 -0.13 -0.03 21 8 -0.01 0.02 0.01 -0.01 -0.06 -0.06 0.00 0.00 -0.01 22 8 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1346 1078.7980 1108.8583 Red. masses -- 2.8864 1.7435 2.0185 Frc consts -- 1.8683 1.1955 1.4623 IR Inten -- 10.6575 14.9566 0.1056 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.15 -0.01 0.16 -0.37 0.00 -0.10 0.15 -0.01 2 6 0.01 0.00 -0.04 0.05 -0.02 0.09 0.03 -0.01 -0.04 3 1 0.05 -0.10 0.07 -0.11 0.21 -0.14 0.03 -0.10 0.07 4 1 0.02 -0.03 0.07 0.05 -0.15 -0.12 0.05 -0.06 0.09 5 6 0.03 0.02 -0.03 -0.03 0.07 -0.08 0.02 0.03 0.01 6 6 -0.01 0.07 0.07 -0.04 0.06 -0.09 -0.08 0.17 0.02 7 1 0.22 0.11 -0.11 -0.27 0.04 0.05 0.11 0.20 -0.12 8 1 -0.09 -0.17 -0.01 0.34 0.09 -0.03 -0.40 0.13 -0.04 9 6 -0.19 -0.11 0.01 0.00 -0.07 0.10 0.12 -0.14 -0.03 10 1 -0.30 -0.16 0.21 0.03 0.01 -0.08 0.44 -0.34 0.07 11 1 -0.10 0.15 0.07 0.13 -0.31 0.04 0.33 -0.07 -0.01 12 6 0.17 0.21 0.04 -0.01 0.05 -0.08 -0.11 0.01 0.05 13 1 0.21 0.25 0.17 -0.03 0.09 0.24 -0.15 0.01 0.12 14 1 0.43 0.08 0.02 0.22 -0.20 -0.13 -0.20 -0.13 0.01 15 6 0.02 -0.06 0.01 -0.04 -0.02 0.04 0.02 -0.04 0.00 16 1 -0.01 0.09 -0.12 0.01 0.00 0.01 -0.02 0.07 -0.10 17 1 -0.06 -0.04 0.29 0.03 0.01 0.04 -0.05 -0.03 0.19 18 1 0.00 0.11 -0.02 -0.02 -0.03 0.17 0.00 0.11 -0.06 19 8 -0.01 0.01 0.00 0.02 0.02 0.00 -0.02 -0.01 -0.01 20 1 -0.06 -0.14 -0.05 -0.12 -0.32 -0.11 -0.04 -0.08 -0.03 21 8 -0.01 -0.12 -0.09 0.01 -0.01 0.02 0.00 -0.01 0.00 22 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1149.7439 1199.8002 1229.9462 Red. masses -- 1.6533 1.6990 1.3809 Frc consts -- 1.2876 1.4409 1.2308 IR Inten -- 28.2227 3.7694 25.7731 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.20 0.03 0.00 0.09 0.01 -0.06 0.05 -0.02 2 6 -0.01 -0.04 0.04 0.00 -0.03 -0.04 0.04 -0.01 -0.03 3 1 0.10 -0.03 -0.03 0.10 -0.17 0.09 -0.01 -0.08 0.07 4 1 -0.03 0.05 -0.07 0.02 -0.02 0.09 0.07 -0.15 0.10 5 6 -0.01 0.11 -0.10 -0.01 0.13 0.07 -0.08 0.09 0.06 6 6 -0.02 -0.05 0.08 -0.03 -0.04 -0.02 -0.03 0.01 -0.05 7 1 0.18 -0.03 -0.05 0.40 -0.25 0.07 0.10 -0.09 0.03 8 1 -0.04 -0.19 0.03 -0.19 0.15 0.02 0.36 -0.01 0.00 9 6 0.01 0.06 -0.07 -0.01 0.06 0.08 -0.02 0.01 0.03 10 1 0.06 -0.03 0.05 0.24 0.07 -0.14 0.07 -0.01 -0.01 11 1 0.06 0.13 -0.05 -0.41 -0.01 0.06 0.23 -0.18 -0.01 12 6 0.00 -0.05 0.06 0.03 -0.02 -0.11 0.02 -0.03 0.03 13 1 -0.09 -0.17 -0.22 0.17 0.12 0.11 -0.31 -0.30 -0.21 14 1 -0.07 0.22 0.13 -0.12 -0.31 -0.20 0.33 0.36 0.15 15 6 0.03 -0.03 0.05 0.02 -0.06 -0.02 0.02 -0.05 -0.02 16 1 -0.09 0.01 0.09 -0.02 0.12 -0.16 -0.05 0.11 -0.14 17 1 -0.09 -0.05 0.18 -0.03 -0.02 0.20 -0.03 -0.03 0.16 18 1 0.00 0.08 -0.07 0.01 0.13 -0.02 0.00 0.15 -0.06 19 8 0.01 0.04 -0.02 -0.01 -0.02 -0.02 -0.01 -0.04 0.00 20 1 -0.24 -0.64 -0.24 -0.04 -0.12 -0.05 0.10 0.27 0.10 21 8 -0.01 0.02 -0.01 0.03 0.02 0.04 -0.02 0.02 -0.02 22 8 0.00 0.00 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1254.7322 1274.8674 1282.0240 Red. masses -- 2.1570 3.2812 2.2875 Frc consts -- 2.0008 3.1421 2.2152 IR Inten -- 32.8421 20.5142 30.0700 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.11 0.08 -0.05 -0.01 -0.01 0.07 0.02 0.02 2 6 -0.10 -0.03 -0.02 0.00 0.03 0.02 -0.01 -0.03 -0.02 3 1 0.20 -0.09 -0.05 -0.07 0.11 -0.05 0.08 -0.10 0.04 4 1 -0.14 0.34 -0.03 -0.01 0.02 -0.08 0.00 0.01 0.07 5 6 0.26 0.06 0.06 0.02 -0.13 -0.05 0.00 0.12 0.05 6 6 -0.04 -0.03 -0.04 0.00 0.06 0.02 0.00 -0.05 -0.02 7 1 -0.25 -0.02 0.06 0.28 -0.02 -0.02 -0.35 0.05 0.01 8 1 -0.23 0.15 0.00 -0.14 0.00 -0.02 0.18 -0.02 0.01 9 6 -0.01 -0.01 0.05 -0.06 -0.01 0.05 0.06 -0.01 -0.08 10 1 -0.04 0.04 -0.02 0.47 -0.23 0.00 -0.53 0.20 0.05 11 1 0.05 -0.15 0.02 -0.19 -0.07 0.04 0.32 0.03 -0.07 12 6 0.02 -0.01 0.00 0.00 -0.04 -0.04 -0.06 0.02 0.07 13 1 -0.24 -0.20 -0.10 -0.22 -0.21 -0.12 0.29 0.27 0.12 14 1 0.25 0.20 0.07 0.39 0.26 0.07 -0.25 -0.07 0.04 15 6 -0.10 -0.01 -0.02 -0.01 0.05 0.01 -0.01 -0.04 -0.01 16 1 0.21 -0.02 -0.16 0.03 -0.08 0.11 -0.01 0.06 -0.11 17 1 0.23 0.13 -0.02 -0.01 0.00 -0.13 0.04 0.01 0.12 18 1 -0.03 -0.06 0.32 0.01 -0.14 -0.01 -0.01 0.12 0.04 19 8 -0.03 -0.01 -0.02 0.00 0.03 0.01 -0.01 -0.03 -0.01 20 1 -0.05 -0.12 -0.06 -0.02 -0.05 -0.01 0.03 0.07 0.02 21 8 -0.02 0.01 -0.01 0.23 0.08 -0.08 0.16 0.00 -0.06 22 8 0.01 0.00 0.00 -0.23 -0.05 0.07 -0.14 -0.02 0.05 34 35 36 A A A Frequencies -- 1320.0858 1353.1618 1382.4349 Red. masses -- 1.3268 1.3088 1.3726 Frc consts -- 1.3623 1.4119 1.5455 IR Inten -- 24.9746 2.9635 12.4599 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.02 0.03 -0.03 0.04 0.00 -0.10 0.15 0.00 2 6 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.02 -0.04 3 1 0.06 0.02 -0.05 -0.01 0.03 -0.03 -0.20 0.00 0.05 4 1 -0.02 0.02 -0.02 -0.02 0.03 -0.03 0.00 0.19 0.14 5 6 0.07 0.04 -0.04 0.05 -0.06 0.00 -0.03 -0.03 0.14 6 6 -0.06 0.03 0.06 -0.08 0.02 -0.03 0.04 0.01 -0.01 7 1 -0.12 0.14 -0.07 0.50 -0.27 0.06 -0.33 0.12 0.03 8 1 0.51 -0.32 0.03 0.14 0.00 -0.01 0.25 -0.12 -0.01 9 6 -0.06 0.03 -0.06 -0.05 0.07 0.01 -0.04 0.01 -0.01 10 1 0.46 -0.26 0.03 0.02 0.06 -0.03 0.24 -0.13 -0.01 11 1 -0.09 0.16 -0.03 0.56 -0.27 -0.06 -0.01 0.06 -0.01 12 6 0.02 -0.02 -0.01 -0.02 -0.03 0.03 -0.01 -0.01 -0.01 13 1 0.15 0.06 -0.04 0.36 0.23 0.04 0.08 0.05 -0.02 14 1 -0.19 -0.16 -0.07 -0.06 0.02 0.04 0.05 0.00 0.00 15 6 -0.03 -0.02 0.00 -0.02 0.01 0.02 0.00 0.00 0.04 16 1 0.04 -0.03 -0.02 0.10 -0.01 -0.03 0.11 0.20 -0.24 17 1 0.07 0.04 0.07 0.07 0.03 -0.10 0.10 -0.02 -0.31 18 1 -0.01 0.00 0.14 -0.03 -0.02 -0.07 -0.05 0.07 -0.31 19 8 -0.02 -0.03 0.01 0.00 0.01 0.00 0.01 0.03 -0.03 20 1 0.11 0.30 0.12 -0.02 -0.08 -0.03 -0.16 -0.42 -0.17 21 8 0.00 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1398.8439 1416.4011 1423.0623 Red. masses -- 1.3247 1.4055 1.5132 Frc consts -- 1.5272 1.6613 1.8055 IR Inten -- 21.6830 26.4122 3.7874 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.07 -0.01 -0.31 0.38 0.11 0.07 -0.05 0.00 2 6 -0.01 0.01 0.00 0.07 -0.12 0.05 -0.02 0.02 0.00 3 1 0.06 -0.05 0.04 -0.33 0.33 -0.31 0.13 -0.02 -0.01 4 1 0.01 -0.08 0.03 -0.06 0.49 -0.20 0.01 -0.14 -0.02 5 6 -0.01 0.02 0.00 -0.01 0.06 -0.08 0.03 -0.01 -0.03 6 6 0.05 -0.02 0.01 0.01 -0.02 0.01 -0.10 0.02 0.02 7 1 -0.18 0.07 0.01 0.04 0.00 -0.03 0.27 -0.04 -0.07 8 1 -0.14 0.02 0.00 -0.15 0.06 0.01 0.26 -0.06 0.04 9 6 0.00 0.03 0.01 0.01 0.01 0.01 0.13 -0.04 0.00 10 1 0.26 -0.06 -0.04 -0.01 0.03 -0.02 -0.23 0.12 0.01 11 1 -0.09 0.02 0.01 -0.03 0.01 0.01 -0.47 0.19 0.04 12 6 -0.12 -0.06 -0.01 -0.02 -0.01 0.00 -0.07 0.00 -0.01 13 1 0.47 0.36 0.10 0.07 0.06 0.03 0.03 0.08 0.04 14 1 0.50 0.33 0.14 0.07 0.07 0.03 0.26 0.13 0.05 15 6 0.01 0.00 -0.04 0.00 -0.03 0.04 -0.03 -0.02 0.08 16 1 -0.10 -0.07 0.10 -0.03 0.09 -0.07 0.19 0.20 -0.26 17 1 -0.07 0.00 0.14 0.03 -0.03 -0.07 0.09 -0.04 -0.29 18 1 0.03 -0.01 0.15 -0.02 0.08 -0.04 -0.07 -0.02 -0.30 19 8 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 20 1 0.01 0.03 0.01 0.07 0.19 0.07 0.02 0.07 0.03 21 8 -0.01 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 22 8 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1436.0934 1479.1794 1488.2983 Red. masses -- 1.4385 1.0715 1.0572 Frc consts -- 1.7480 1.3813 1.3797 IR Inten -- 10.4389 0.3100 2.2605 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.15 -0.02 0.09 0.19 0.08 0.30 0.24 0.13 2 6 -0.03 0.03 0.02 -0.02 0.00 0.01 -0.03 -0.02 -0.01 3 1 0.28 -0.08 0.02 0.17 0.09 -0.19 0.04 0.15 -0.23 4 1 0.01 -0.26 -0.14 0.01 -0.17 -0.02 0.02 -0.13 0.24 5 6 -0.01 0.04 -0.08 0.01 -0.02 0.01 0.00 -0.01 0.01 6 6 0.08 -0.04 0.01 0.00 0.05 -0.02 0.00 -0.01 0.00 7 1 -0.16 0.10 -0.06 -0.05 -0.21 0.35 0.02 0.06 -0.11 8 1 -0.37 0.19 0.01 -0.10 -0.37 -0.14 0.05 0.11 0.04 9 6 -0.08 0.02 0.01 0.00 -0.03 0.01 0.01 0.04 -0.02 10 1 0.16 -0.06 -0.03 0.02 0.13 -0.28 -0.05 -0.16 0.37 11 1 0.24 -0.10 -0.01 0.11 0.28 0.07 -0.13 -0.37 -0.10 12 6 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 13 1 0.02 0.00 0.01 -0.01 -0.02 -0.07 -0.01 0.01 0.06 14 1 -0.07 0.00 -0.01 0.04 -0.05 -0.01 -0.06 0.03 0.00 15 6 -0.01 -0.04 0.10 0.02 -0.02 0.00 0.03 0.01 0.00 16 1 0.09 0.27 -0.26 -0.35 0.18 0.01 -0.22 0.23 -0.09 17 1 0.11 -0.07 -0.32 -0.03 -0.08 -0.24 -0.29 -0.17 -0.18 18 1 -0.08 0.12 -0.31 0.03 0.19 0.22 0.05 -0.14 0.19 19 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.08 0.22 0.08 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1496.3639 1499.6806 1502.7845 Red. masses -- 1.0670 1.0884 1.0897 Frc consts -- 1.4076 1.4422 1.4500 IR Inten -- 4.0291 3.2768 8.8045 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 0.07 0.09 0.08 0.10 0.05 0.04 -0.05 -0.01 2 6 -0.01 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 3 1 -0.20 0.12 -0.10 0.05 0.06 -0.11 -0.07 -0.01 0.05 4 1 0.03 0.01 0.44 0.01 -0.08 0.04 0.00 0.04 0.07 5 6 -0.01 0.01 -0.03 -0.03 0.02 -0.01 0.01 0.00 0.00 6 6 0.00 -0.01 0.01 0.03 0.05 -0.02 -0.01 0.01 0.00 7 1 0.02 0.03 -0.06 -0.12 -0.23 0.42 0.00 -0.01 0.02 8 1 -0.04 0.08 0.02 -0.20 -0.41 -0.17 0.02 -0.04 -0.01 9 6 -0.02 -0.03 0.02 0.02 0.03 -0.01 -0.01 -0.01 0.00 10 1 0.06 0.14 -0.34 -0.04 -0.11 0.25 0.02 0.02 -0.08 11 1 0.20 0.30 0.08 -0.12 -0.23 -0.06 0.00 0.09 0.02 12 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 -0.04 -0.06 13 1 0.01 -0.01 -0.05 -0.01 0.01 0.06 -0.13 0.01 0.67 14 1 0.02 -0.03 0.00 -0.04 0.04 0.00 -0.37 0.57 0.10 15 6 0.00 0.02 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 16 1 0.26 -0.02 -0.10 0.36 -0.16 -0.03 -0.05 0.01 0.01 17 1 -0.20 -0.05 0.13 0.06 0.08 0.21 0.03 0.00 -0.03 18 1 0.00 -0.34 -0.14 -0.04 -0.15 -0.27 0.00 0.05 0.03 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.03 0.05 0.02 0.03 0.04 0.02 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1507.7678 1519.5986 3022.5450 Red. masses -- 1.0903 1.0552 1.0671 Frc consts -- 1.4604 1.4357 5.7436 IR Inten -- 3.9546 7.8375 22.7228 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.40 0.12 0.31 0.12 0.10 0.02 0.03 -0.10 2 6 -0.02 -0.01 0.03 -0.02 -0.01 -0.02 0.00 -0.01 0.01 3 1 0.45 0.13 -0.34 -0.07 0.13 -0.14 0.01 0.04 0.04 4 1 0.01 -0.31 -0.33 0.03 -0.09 0.31 -0.05 -0.01 0.01 5 6 -0.03 -0.01 0.05 -0.03 -0.03 -0.02 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.01 -0.01 0.01 0.02 0.04 -0.06 7 1 -0.01 0.12 -0.17 0.05 0.05 -0.10 -0.09 -0.25 -0.20 8 1 0.14 0.16 0.07 -0.01 0.11 0.03 -0.12 -0.24 0.89 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.04 0.03 -0.11 -0.01 -0.01 0.04 0.01 0.02 0.01 11 1 0.04 0.11 0.03 -0.05 -0.04 0.00 0.00 0.02 -0.09 12 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.00 14 1 -0.05 0.08 0.01 0.04 -0.02 0.00 0.00 0.00 -0.01 15 6 0.00 0.02 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.17 -0.14 0.04 -0.06 -0.21 0.21 0.01 0.01 0.01 17 1 0.00 0.06 0.18 0.52 0.22 0.01 0.01 -0.02 0.00 18 1 0.00 -0.10 -0.10 -0.06 0.52 -0.10 -0.03 0.00 0.00 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.12 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3039.9492 3058.6184 3066.7811 Red. masses -- 1.0380 1.0362 1.0591 Frc consts -- 5.6519 5.7115 5.8688 IR Inten -- 26.2921 8.5063 14.6815 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.20 0.67 -0.01 -0.02 0.07 0.00 0.00 -0.01 2 6 -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.13 -0.35 -0.31 -0.01 -0.03 -0.03 0.00 0.00 0.00 4 1 0.46 0.08 -0.05 0.05 0.01 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 -0.02 -0.03 0.11 -0.01 -0.02 0.06 -0.01 -0.02 0.07 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.05 -0.03 10 1 0.00 0.01 0.00 -0.02 -0.05 -0.03 -0.24 -0.51 -0.31 11 1 0.00 0.00 -0.02 0.00 -0.02 0.09 0.00 -0.12 0.62 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 13 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.18 0.27 -0.06 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.23 15 6 0.00 0.00 0.00 -0.01 -0.01 0.05 0.00 0.00 -0.01 16 1 0.02 0.04 0.04 -0.23 -0.41 -0.40 0.03 0.06 0.06 17 1 0.02 -0.05 0.01 -0.21 0.47 -0.09 0.01 -0.03 0.01 18 1 -0.06 0.00 0.01 0.56 0.04 -0.06 -0.07 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3069.6135 3086.9738 3112.1522 Red. masses -- 1.0596 1.0942 1.0998 Frc consts -- 5.8823 6.1436 6.2760 IR Inten -- 14.0264 4.1119 8.7895 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.02 -0.07 -0.11 -0.17 0.55 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.07 3 1 0.00 0.00 0.00 -0.02 -0.06 -0.05 0.15 0.40 0.32 4 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.37 -0.07 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.00 0.00 0.00 7 1 0.02 0.04 0.03 0.26 0.69 0.49 -0.02 -0.05 -0.03 8 1 0.00 0.00 -0.01 -0.04 -0.08 0.26 0.00 0.01 -0.02 9 6 -0.01 -0.02 0.02 0.01 0.01 0.03 0.01 0.02 0.04 10 1 0.07 0.13 0.08 -0.10 -0.20 -0.11 -0.13 -0.28 -0.16 11 1 0.00 0.07 -0.36 0.01 0.04 -0.20 0.00 0.06 -0.27 12 6 0.03 -0.02 -0.05 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 -0.30 0.44 -0.10 0.05 -0.07 0.02 0.07 -0.10 0.02 14 1 -0.04 -0.20 0.70 0.00 0.02 -0.06 0.00 0.00 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 17 1 0.00 0.01 0.00 0.02 -0.03 0.01 0.02 -0.05 0.01 18 1 0.03 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3115.6263 3129.8709 3132.6638 Red. masses -- 1.1014 1.1093 1.1032 Frc consts -- 6.2991 6.4026 6.3788 IR Inten -- 40.9287 20.9218 0.7509 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.09 0.28 0.00 -0.01 0.02 0.00 0.01 -0.05 2 6 0.02 0.00 -0.04 0.00 0.00 0.00 -0.06 -0.04 -0.02 3 1 0.07 0.19 0.15 0.00 0.01 0.01 0.13 0.38 0.32 4 1 -0.23 -0.04 0.01 -0.02 0.00 0.00 0.60 0.10 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.09 0.24 0.17 0.02 0.05 0.04 0.01 0.01 0.01 8 1 -0.02 -0.04 0.14 0.00 -0.01 0.04 0.00 0.00 0.00 9 6 -0.02 -0.03 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 10 1 0.22 0.48 0.27 0.05 0.10 0.06 0.00 0.01 0.00 11 1 0.00 -0.10 0.48 -0.01 -0.05 0.25 0.00 0.00 0.00 12 6 0.01 -0.02 0.01 -0.03 0.06 -0.06 0.00 0.00 0.00 13 1 -0.15 0.21 -0.04 0.40 -0.58 0.12 0.00 0.00 0.00 14 1 0.01 0.02 -0.09 -0.05 -0.16 0.60 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.02 0.02 16 1 0.00 0.01 0.01 0.01 0.02 0.02 -0.14 -0.27 -0.26 17 1 -0.01 0.02 0.00 -0.03 0.06 -0.01 0.01 0.01 0.00 18 1 -0.05 -0.01 0.01 -0.04 0.00 0.01 -0.44 -0.03 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.1111 3142.1016 3881.7085 Red. masses -- 1.1024 1.1020 1.0661 Frc consts -- 6.3963 6.4102 9.4647 IR Inten -- 42.5123 22.2915 18.6354 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.04 0.00 -0.01 0.02 0.00 0.00 0.00 2 6 -0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.10 0.29 0.24 0.01 0.03 0.02 0.00 0.00 0.00 4 1 0.44 0.07 -0.04 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 0.02 0.04 0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.01 0.03 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.02 0.00 0.02 -0.09 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 0.00 0.00 15 6 -0.06 -0.03 -0.02 0.04 -0.08 -0.01 0.00 0.00 0.00 16 1 0.18 0.35 0.35 0.16 0.25 0.26 0.00 0.00 0.00 17 1 0.00 -0.03 0.00 -0.34 0.75 -0.16 0.00 0.00 0.00 18 1 0.59 0.04 -0.08 -0.32 -0.04 0.04 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.29 -0.95 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 523.066972735.057862818.30528 X 0.99966 -0.02505 -0.00789 Y 0.02407 0.99399 -0.10677 Z 0.01051 0.10654 0.99425 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16559 0.03167 0.03073 Rotational constants (GHZ): 3.45031 0.65985 0.64036 Zero-point vibrational energy 500729.2 (Joules/Mol) 119.67715 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.87 84.23 133.21 184.99 273.59 (Kelvin) 332.83 372.18 381.41 427.58 494.83 507.82 531.56 621.41 682.35 741.69 849.97 1084.58 1134.17 1279.89 1289.33 1360.97 1376.14 1411.79 1463.01 1508.03 1552.15 1595.40 1654.22 1726.24 1769.62 1805.28 1834.25 1844.54 1899.31 1946.90 1989.01 2012.62 2037.88 2047.47 2066.22 2128.21 2141.33 2152.93 2157.70 2162.17 2169.34 2186.36 4348.76 4373.80 4400.66 4412.41 4416.48 4441.46 4477.69 4482.69 4503.18 4507.20 4515.04 4520.78 5584.91 Zero-point correction= 0.190718 (Hartree/Particle) Thermal correction to Energy= 0.201787 Thermal correction to Enthalpy= 0.202731 Thermal correction to Gibbs Free Energy= 0.152912 Sum of electronic and zero-point Energies= -461.855475 Sum of electronic and thermal Energies= -461.844405 Sum of electronic and thermal Enthalpies= -461.843461 Sum of electronic and thermal Free Energies= -461.893280 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.623 39.639 104.853 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.779 Vibrational 124.846 33.677 33.126 Vibration 1 0.594 1.981 5.318 Vibration 2 0.596 1.974 4.506 Vibration 3 0.602 1.954 3.605 Vibration 4 0.611 1.925 2.967 Vibration 5 0.633 1.853 2.226 Vibration 6 0.653 1.793 1.869 Vibration 7 0.667 1.748 1.671 Vibration 8 0.671 1.737 1.628 Vibration 9 0.691 1.679 1.433 Vibration 10 0.723 1.588 1.194 Vibration 11 0.729 1.569 1.153 Vibration 12 0.742 1.535 1.082 Vibration 13 0.793 1.401 0.852 Vibration 14 0.831 1.307 0.726 Vibration 15 0.871 1.216 0.620 Vibration 16 0.948 1.051 0.466 Q Log10(Q) Ln(Q) Total Bot 0.462750D-70 -70.334654 -161.951525 Total V=0 0.245022D+18 17.389205 40.040124 Vib (Bot) 0.533406D-84 -84.272942 -194.045620 Vib (Bot) 1 0.532879D+01 0.726629 1.673125 Vib (Bot) 2 0.352815D+01 0.547547 1.260774 Vib (Bot) 3 0.221967D+01 0.346288 0.797357 Vib (Bot) 4 0.158613D+01 0.200338 0.461296 Vib (Bot) 5 0.105247D+01 0.022209 0.051139 Vib (Bot) 6 0.850925D+00 -0.070109 -0.161431 Vib (Bot) 7 0.751352D+00 -0.124156 -0.285881 Vib (Bot) 8 0.730842D+00 -0.136176 -0.313558 Vib (Bot) 9 0.640949D+00 -0.193176 -0.444805 Vib (Bot) 10 0.538555D+00 -0.268770 -0.618866 Vib (Bot) 11 0.521727D+00 -0.282557 -0.650611 Vib (Bot) 12 0.492959D+00 -0.307189 -0.707330 Vib (Bot) 13 0.402821D+00 -0.394888 -0.909264 Vib (Bot) 14 0.354380D+00 -0.450530 -1.037384 Vib (Bot) 15 0.314409D+00 -0.502505 -1.157060 Vib (Bot) 16 0.255157D+00 -0.593193 -1.365878 Vib (V=0) 0.282434D+04 3.450917 7.946029 Vib (V=0) 1 0.585220D+01 0.767319 1.766818 Vib (V=0) 2 0.406340D+01 0.608890 1.402021 Vib (V=0) 3 0.277528D+01 0.443307 1.020753 Vib (V=0) 4 0.216307D+01 0.335071 0.771528 Vib (V=0) 5 0.166520D+01 0.221466 0.509945 Vib (V=0) 6 0.148695D+01 0.172297 0.396728 Vib (V=0) 7 0.140251D+01 0.146907 0.338266 Vib (V=0) 8 0.138551D+01 0.141610 0.326069 Vib (V=0) 9 0.131291D+01 0.118234 0.272243 Vib (V=0) 10 0.123487D+01 0.091623 0.210970 Vib (V=0) 11 0.122263D+01 0.087296 0.201007 Vib (V=0) 12 0.120215D+01 0.079957 0.184108 Vib (V=0) 13 0.114208D+01 0.057696 0.132850 Vib (V=0) 14 0.111285D+01 0.046437 0.106925 Vib (V=0) 15 0.109064D+01 0.037681 0.086763 Vib (V=0) 16 0.106134D+01 0.025855 0.059534 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.718791D+06 5.856602 13.485325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000006 -0.000002198 -0.000003983 2 6 -0.000001601 0.000010688 -0.000000377 3 1 -0.000000396 -0.000005738 0.000001018 4 1 0.000001861 0.000000469 0.000000195 5 6 -0.000020886 -0.000038015 0.000021772 6 6 0.000019820 0.000012912 -0.000001631 7 1 -0.000002939 -0.000006859 0.000001850 8 1 -0.000000523 -0.000002506 -0.000004303 9 6 -0.000005535 -0.000002299 -0.000003266 10 1 0.000003275 0.000005531 0.000001205 11 1 0.000001699 0.000001052 0.000006114 12 6 0.000029005 0.000034777 -0.000019320 13 1 -0.000002865 -0.000001067 0.000004110 14 1 -0.000002482 -0.000006585 -0.000000134 15 6 0.000000927 0.000005305 -0.000013125 16 1 -0.000002606 -0.000004515 0.000003823 17 1 -0.000003391 0.000001962 0.000004626 18 1 0.000002834 -0.000000027 0.000000347 19 8 0.000010527 0.000028206 -0.000008389 20 1 -0.000002646 -0.000002133 -0.000004029 21 8 -0.000074545 -0.000033604 -0.000007263 22 8 0.000050474 0.000004643 0.000020761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074545 RMS 0.000015973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054543 RMS 0.000007673 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 --- 0.00175 0.00205 0.00214 0.00282 0.00313 Eigenvalues --- 0.00354 0.00455 0.03315 0.03729 0.03826 Eigenvalues --- 0.03923 0.04320 0.04439 0.04501 0.04563 Eigenvalues --- 0.04586 0.04624 0.05936 0.06702 0.06870 Eigenvalues --- 0.07354 0.07611 0.09203 0.10142 0.12126 Eigenvalues --- 0.12158 0.12540 0.12859 0.12990 0.13688 Eigenvalues --- 0.14278 0.14993 0.16255 0.18199 0.19024 Eigenvalues --- 0.19435 0.21056 0.22719 0.26804 0.27652 Eigenvalues --- 0.28393 0.29160 0.29907 0.32066 0.32691 Eigenvalues --- 0.33518 0.33647 0.33772 0.33859 0.34026 Eigenvalues --- 0.34125 0.34236 0.34376 0.34567 0.34625 Eigenvalues --- 0.34896 0.34947 0.37001 0.53893 0.54240 Angle between quadratic step and forces= 75.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017650 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06504 0.00000 0.00000 0.00001 0.00001 2.06505 R2 2.06035 0.00001 0.00000 0.00002 0.00002 2.06037 R3 2.05902 0.00000 0.00000 0.00000 0.00000 2.05903 R4 2.88370 0.00000 0.00000 -0.00002 -0.00002 2.88368 R5 2.90289 -0.00002 0.00000 -0.00008 -0.00008 2.90281 R6 2.87625 0.00000 0.00000 -0.00003 -0.00003 2.87622 R7 2.70133 0.00003 0.00000 0.00013 0.00013 2.70146 R8 2.06304 0.00001 0.00000 0.00003 0.00003 2.06306 R9 2.07087 0.00000 0.00000 0.00002 0.00002 2.07089 R10 2.88061 0.00000 0.00000 0.00001 0.00001 2.88062 R11 2.06241 0.00001 0.00000 0.00001 0.00001 2.06243 R12 2.06189 0.00001 0.00000 0.00002 0.00002 2.06191 R13 2.85339 0.00000 0.00000 -0.00002 -0.00002 2.85337 R14 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R15 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R16 2.73862 0.00004 0.00000 0.00019 0.00019 2.73881 R17 2.06006 0.00001 0.00000 0.00002 0.00002 2.06008 R18 2.05732 0.00000 0.00000 0.00001 0.00001 2.05733 R19 2.05849 0.00000 0.00000 0.00001 0.00001 2.05850 R20 1.81114 0.00001 0.00000 0.00001 0.00001 1.81115 R21 2.45707 -0.00005 0.00000 -0.00013 -0.00013 2.45694 A1 1.88029 0.00000 0.00000 -0.00002 -0.00002 1.88027 A2 1.89356 0.00000 0.00000 -0.00001 -0.00001 1.89355 A3 1.93367 0.00000 0.00000 0.00001 0.00001 1.93369 A4 1.89590 0.00000 0.00000 -0.00001 -0.00001 1.89589 A5 1.93716 0.00000 0.00000 0.00002 0.00002 1.93718 A6 1.92197 0.00000 0.00000 0.00000 0.00000 1.92197 A7 1.91102 0.00000 0.00000 0.00004 0.00004 1.91106 A8 1.92610 0.00000 0.00000 0.00003 0.00003 1.92613 A9 1.91426 0.00000 0.00000 -0.00003 -0.00003 1.91423 A10 1.95453 0.00000 0.00000 0.00004 0.00004 1.95457 A11 1.91755 0.00000 0.00000 -0.00004 -0.00004 1.91752 A12 1.83918 0.00000 0.00000 -0.00005 -0.00005 1.83913 A13 1.90143 0.00000 0.00000 0.00001 0.00001 1.90144 A14 1.88067 0.00000 0.00000 0.00001 0.00001 1.88068 A15 1.99960 0.00000 0.00000 0.00002 0.00002 1.99963 A16 1.85439 0.00000 0.00000 -0.00004 -0.00004 1.85435 A17 1.91969 0.00000 0.00000 -0.00002 -0.00002 1.91967 A18 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A19 1.90951 0.00000 0.00000 0.00001 0.00001 1.90953 A20 1.93212 0.00000 0.00000 0.00000 0.00000 1.93211 A21 1.97720 0.00000 0.00000 -0.00002 -0.00002 1.97718 A22 1.86417 0.00000 0.00000 -0.00003 -0.00003 1.86414 A23 1.87921 0.00000 0.00000 0.00005 0.00005 1.87926 A24 1.89753 0.00000 0.00000 -0.00001 -0.00001 1.89752 A25 1.95986 0.00000 0.00000 0.00004 0.00004 1.95990 A26 1.96379 0.00000 0.00000 0.00007 0.00007 1.96387 A27 1.88719 0.00000 0.00000 -0.00002 -0.00002 1.88716 A28 1.90851 0.00000 0.00000 0.00006 0.00006 1.90857 A29 1.86951 0.00000 0.00000 -0.00008 -0.00008 1.86943 A30 1.87025 0.00000 0.00000 -0.00009 -0.00009 1.87016 A31 1.93007 0.00000 0.00000 -0.00001 -0.00001 1.93006 A32 1.93463 0.00000 0.00000 0.00004 0.00004 1.93467 A33 1.91960 0.00000 0.00000 -0.00001 -0.00001 1.91959 A34 1.89785 0.00000 0.00000 -0.00002 -0.00002 1.89782 A35 1.89741 0.00000 0.00000 0.00000 0.00000 1.89740 A36 1.88321 0.00000 0.00000 0.00001 0.00001 1.88322 A37 1.89526 0.00000 0.00000 -0.00005 -0.00005 1.89521 A38 1.95149 0.00002 0.00000 0.00006 0.00006 1.95155 D1 0.99224 0.00000 0.00000 -0.00001 -0.00001 0.99223 D2 -3.13185 0.00000 0.00000 0.00010 0.00010 -3.13175 D3 -1.11314 0.00000 0.00000 0.00003 0.00003 -1.11310 D4 -1.09597 0.00000 0.00000 0.00000 0.00000 -1.09598 D5 1.06312 0.00000 0.00000 0.00010 0.00010 1.06322 D6 3.08184 0.00000 0.00000 0.00004 0.00004 3.08187 D7 3.08714 0.00000 0.00000 -0.00001 -0.00001 3.08713 D8 -1.03695 0.00000 0.00000 0.00009 0.00009 -1.03685 D9 0.98176 0.00000 0.00000 0.00003 0.00003 0.98180 D10 0.98655 0.00000 0.00000 0.00008 0.00008 0.98662 D11 -1.01828 0.00000 0.00000 0.00011 0.00011 -1.01817 D12 -3.13828 0.00000 0.00000 0.00008 0.00008 -3.13821 D13 -1.15575 0.00000 0.00000 -0.00002 -0.00002 -1.15576 D14 3.12262 0.00000 0.00000 0.00001 0.00001 3.12263 D15 1.00261 0.00000 0.00000 -0.00001 -0.00001 1.00260 D16 3.08992 0.00000 0.00000 0.00004 0.00004 3.08996 D17 1.08510 0.00000 0.00000 0.00007 0.00007 1.08517 D18 -1.03491 0.00000 0.00000 0.00004 0.00004 -1.03487 D19 -1.16885 0.00000 0.00000 0.00019 0.00019 -1.16867 D20 3.00810 0.00000 0.00000 0.00019 0.00019 3.00830 D21 0.92700 0.00000 0.00000 0.00017 0.00017 0.92717 D22 0.96485 0.00000 0.00000 0.00029 0.00029 0.96514 D23 -1.14138 0.00000 0.00000 0.00030 0.00030 -1.14108 D24 3.06071 0.00000 0.00000 0.00027 0.00027 3.06098 D25 3.04906 0.00000 0.00000 0.00023 0.00023 3.04930 D26 0.94283 0.00000 0.00000 0.00024 0.00024 0.94307 D27 -1.13827 0.00000 0.00000 0.00022 0.00022 -1.13805 D28 0.89594 0.00000 0.00000 0.00039 0.00039 0.89633 D29 -1.20547 0.00000 0.00000 0.00038 0.00038 -1.20508 D30 2.96914 0.00000 0.00000 0.00038 0.00038 2.96952 D31 0.85915 0.00000 0.00000 0.00010 0.00010 0.85925 D32 -1.19066 0.00000 0.00000 0.00013 0.00013 -1.19052 D33 2.95584 0.00000 0.00000 0.00016 0.00016 2.95600 D34 3.00772 0.00000 0.00000 0.00011 0.00011 3.00783 D35 0.95791 0.00000 0.00000 0.00015 0.00015 0.95806 D36 -1.17878 0.00000 0.00000 0.00017 0.00017 -1.17861 D37 -1.24903 0.00000 0.00000 0.00006 0.00006 -1.24897 D38 2.98435 0.00000 0.00000 0.00010 0.00010 2.98445 D39 0.84766 0.00000 0.00000 0.00012 0.00012 0.84778 D40 -3.08962 0.00000 0.00000 0.00015 0.00015 -3.08947 D41 -0.92733 0.00000 0.00000 0.00032 0.00032 -0.92701 D42 1.13474 0.00000 0.00000 0.00023 0.00023 1.13497 D43 -0.97576 0.00000 0.00000 0.00019 0.00019 -0.97558 D44 1.18652 0.00000 0.00000 0.00036 0.00036 1.18688 D45 -3.03459 0.00000 0.00000 0.00027 0.00027 -3.03432 D46 1.03777 0.00000 0.00000 0.00017 0.00017 1.03794 D47 -3.08312 0.00000 0.00000 0.00034 0.00034 -3.08278 D48 -1.02106 0.00000 0.00000 0.00025 0.00025 -1.02080 D49 -3.07117 0.00000 0.00000 0.00036 0.00036 -3.07082 D50 1.09619 0.00000 0.00000 0.00036 0.00036 1.09655 D51 -0.95024 0.00000 0.00000 0.00038 0.00038 -0.94986 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.550386D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.526 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R6 R(5,15) 1.522 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4295 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0959 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5244 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.51 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4492 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9584 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3002 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.7328 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.493 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7914 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6269 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9912 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1206 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4932 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3575 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6792 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.986 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8678 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3773 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.944 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7544 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.5688 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2488 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9899 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.987 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.4069 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7022 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.2851 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.809 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.6709 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.7205 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2916 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.5171 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.1278 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3496 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1151 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1577 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.5848 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8462 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9851 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7388 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7134 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.5905 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8119 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.851 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.4418 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.778 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.7947 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.9125 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.5763 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.88 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.4128 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.2509 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.5249 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.3429 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.8104 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.2193 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.9129 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 57.4454 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.0392 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.1714 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.2961 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.9703 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.3516 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.1133 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.2821 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.396 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.3657 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.6983 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.0202 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.2181 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 51.3336 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -69.0681 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 170.1191 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 49.2258 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.2196 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 169.3572 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.3295 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.8841 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -67.5391 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -71.564 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 170.9907 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 48.5674 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -177.0221 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -53.1322 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 65.0157 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -55.9071 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 67.9828 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -173.8694 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 59.46 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -176.65 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -58.5022 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -175.9653 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 62.8072 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 15:59:28 2018.