Gaussian 16 GINC-DALTON-N05 MUMA MARFEU ES64L-G16RevC.01 25-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 54 54 C1[X(C6H12N2)] C1[X(C6H12N2)] RwB97XD Gen FOpt #p freq opt scrf=(smd,solvent=DiMethylSulfoxide) int=ultrafine wb97xd/gen 100.0776 0 1 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4785,11.2795,-.467;2.106,11.7963,-1.8114;1.3895,12.4457,-1.7302;1.7972,11.0671,-2.3724;3.5946,10.2984,-.5799;3.3345,9.5655,-1.1598;3.8077,9.9367,.2941;4.4396,12.4194,-1.4432;2.866,12.4158,.4305;3.1116,12.0816,1.3068;2.1219,13.0305,.5328;4.8002,11.005,-1.1515;5.5322,10.9752,-.5164;5.0861,10.5634,-1.9666;3.3337,12.4481,-2.4336;3.5947,11.967,-3.2358;3.1336,13.3647,-2.6794;4.0439,13.1224,-.2082;3.8017,14.0391,-.4164;4.7901,13.1403,.4117; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-3356368.inp" -scrdir="/home/shared/scratch/" chk=DABCO.chk nprocshared=32 mem=64GB #p freq opt scrf=(smd,solvent=DiMethylSulfoxide) int=ultrafine wb97xd/ 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 MARFEU 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 1 1 12 1 1 14 12 1 1 12 1 1 12 1 1 12 1 1 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 2 0 1 1 0 1 1 2 0 1 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 5 5 5 8 8 8 9 9 9 12 12 15 15 18 18 2 5 9 3 4 15 6 7 12 12 15 18 10 11 18 13 14 16 17 19 20 1.4877 1.4903 1.4989 0.9704 0.9705 1.5229 0.9701 0.9696 1.5098 1.4885 1.4848 1.4751 0.9695 0.9706 1.5148 0.9696 0.9701 0.9711 0.9699 0.9707 0.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 12 12 15 1 1 1 10 10 11 5 5 5 8 8 13 2 2 2 8 8 16 8 8 8 9 9 19 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 5 9 9 3 4 15 4 15 15 6 7 12 7 12 12 15 18 18 10 11 18 11 18 18 8 13 14 13 14 14 8 16 17 16 17 17 9 19 20 19 20 20 110.3496 110.0275 110.5368 109.9821 109.9404 108.4234 108.4371 110.0596 109.9947 109.9896 109.9923 108.5781 108.4174 109.9599 109.8985 109.2391 110.7174 110.4524 110.2044 110.1836 107.5879 108.4979 110.1768 110.1916 108.9932 109.9064 109.9004 109.9054 109.833 108.2929 108.641 110.0062 109.9816 109.9521 109.9367 108.3183 109.8333 109.7187 109.7177 109.6889 109.7089 108.1489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 5 9 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 15 15 15 18 18 18 12 12 12 18 18 18 12 12 12 15 15 15 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 4 15 3 4 15 6 7 12 6 7 12 10 11 18 10 11 18 8 16 17 8 16 17 8 16 17 8 13 14 8 13 14 8 13 14 5 13 14 5 13 14 2 16 17 2 16 17 9 19 20 9 19 20 8 19 20 8 19 20 8 19 20 -179.0321 61.6338 -58.6471 -56.7939 -176.128 63.5911 -58.2411 -177.5879 62.1222 179.8209 60.4741 -59.8158 -179.8474 60.4515 -59.7009 -57.72 -177.4212 62.4265 -3.8176 116.5851 -124.1866 116.5192 -123.0781 -3.8498 -124.0647 -3.662 115.5663 -1.8373 118.6664 -122.2484 118.5445 -120.9518 -1.8666 -122.1854 -1.6817 117.4036 -60.4415 179.0542 60.011 61.4076 -59.0968 -178.1399 63.6713 -56.7649 -175.9319 -58.3375 -178.7737 62.0593 -58.6686 -179.3153 62.0021 62.4656 -58.181 -176.8637 -2.6806 117.984 -123.3567 117.4834 -121.852 -3.1926 -122.8279 -2.1633 116.4961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 7.46D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Berny optimization. local minimum Step number 21 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00623 0.00849 0.01589 0.02885 0.03538 0.03947 0.04175 0.04665 0.05017 0.05304 0.05522 0.05622 0.05976 0.06917 0.07014 0.07229 0.08057 0.08221 0.08436 0.08532 0.09069 0.09235 0.09375 0.09833 0.10225 0.10549 0.11645 0.13433 0.14275 0.16570 0.18428 0.19544 0.25530 0.28110 0.29252 0.29725 0.31679 0.33156 0.35155 0.38545 0.41627 0.42357 0.52913 0.52978 0.53245 0.53312 0.53331 0.53423 0.53544 0.53602 0.53842 0.54029 0.56256 -5.87615104e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.77956 2.77957 2.77948 2.06873 2.06872 2.94004 2.06872 2.06878 2.94015 2.77959 2.77960 2.77947 2.06872 2.06874 2.94005 2.06877 2.06873 2.06873 2.06872 2.06874 2.06872 1.89980 1.89974 1.89966 1.88832 1.88832 1.92142 1.88133 1.94135 1.94126 1.88844 1.88814 1.92139 1.88128 1.94138 1.94137 1.89972 1.89966 1.89979 1.88828 1.88831 1.92143 1.88131 1.94146 1.94121 1.92140 1.94141 1.94136 1.88817 1.88838 1.88128 1.92142 1.94126 1.94133 1.88827 1.88837 1.88136 1.92144 1.88829 1.88824 1.94124 1.94148 1.88131 3.12433 1.09059 -1.03407 -1.09066 -3.12439 1.03412 -1.09084 -3.12447 1.03404 3.12410 1.09046 -1.03421 3.12415 1.09047 -1.03414 -1.09075 -3.12443 1.03415 -0.00005 2.09276 -2.09304 2.09289 -2.09748 -0.00010 -2.09293 -0.00012 2.09727 0.00009 2.09287 -2.09292 2.09317 -2.09724 0.00017 -2.09262 0.00016 2.09757 -1.03417 3.12427 1.09065 1.03410 -1.09065 -3.12428 1.03416 -1.09048 -3.12424 -1.03402 3.12452 1.09076 -1.03420 3.12435 1.09070 1.03403 -1.09061 -3.12426 0.00006 2.09290 -2.09287 2.09302 -2.09732 0.00010 -2.09278 0.00006 2.09747 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00011 0.00000 0.00004 -0.00001 -0.00013 0.00001 0.00002 -0.00009 0.00007 0.00006 0.00006 0.00003 0.00001 -0.00007 0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00001 -0.00007 -0.00005 0.00011 0.00002 -0.00014 -0.00004 0.00009 -0.00011 0.00008 0.00003 -0.00003 -0.00011 0.00015 0.00004 -0.00005 -0.00010 -0.00013 0.00003 0.00004 -0.00003 -0.00005 0.00013 0.00003 0.00017 -0.00011 0.00006 -0.00013 -0.00002 0.00005 0.00010 -0.00006 0.00018 -0.00014 -0.00014 0.00003 -0.00002 -0.00013 0.00004 0.00001 0.00005 0.00039 0.00052 0.00032 0.00029 0.00042 0.00022 0.00048 0.00054 0.00029 0.00054 0.00060 0.00035 0.00054 0.00061 0.00042 0.00047 0.00055 0.00035 -0.00047 -0.00014 -0.00029 -0.00054 -0.00021 -0.00037 -0.00069 -0.00036 -0.00051 -0.00059 -0.00038 -0.00037 -0.00079 -0.00058 -0.00057 -0.00081 -0.00060 -0.00059 0.00043 0.00017 0.00023 0.00030 0.00003 0.00010 0.00018 -0.00009 0.00006 0.00028 0.00001 0.00016 0.00039 0.00033 0.00034 0.00035 0.00028 0.00030 -0.00063 -0.00061 -0.00050 -0.00080 -0.00077 -0.00067 -0.00078 -0.00076 -0.00065 0.00008 0.00011 0.00000 0.00004 -0.00001 -0.00013 0.00001 0.00002 -0.00009 0.00007 0.00006 0.00006 0.00003 0.00001 -0.00007 0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00001 -0.00007 -0.00005 0.00011 0.00002 -0.00014 -0.00004 0.00009 -0.00011 0.00008 0.00003 -0.00003 -0.00011 0.00015 0.00004 -0.00005 -0.00010 -0.00013 0.00003 0.00004 -0.00003 -0.00005 0.00013 0.00003 0.00017 -0.00011 0.00006 -0.00013 -0.00002 0.00005 0.00010 -0.00006 0.00018 -0.00014 -0.00014 0.00003 -0.00002 -0.00013 0.00004 0.00001 0.00005 0.00039 0.00052 0.00032 0.00029 0.00042 0.00022 0.00048 0.00054 0.00029 0.00054 0.00060 0.00035 0.00054 0.00061 0.00042 0.00047 0.00055 0.00035 -0.00047 -0.00014 -0.00029 -0.00054 -0.00021 -0.00037 -0.00069 -0.00036 -0.00051 -0.00059 -0.00038 -0.00037 -0.00079 -0.00058 -0.00057 -0.00081 -0.00060 -0.00059 0.00043 0.00017 0.00023 0.00030 0.00003 0.00010 0.00018 -0.00009 0.00006 0.00028 0.00001 0.00016 0.00039 0.00033 0.00034 0.00035 0.00028 0.00030 -0.00063 -0.00061 -0.00050 -0.00080 -0.00077 -0.00067 -0.00078 -0.00076 -0.00065 2.77964 2.77968 2.77948 2.06876 2.06871 2.93992 2.06873 2.06879 2.94006 2.77966 2.77966 2.77952 2.06875 2.06875 2.93998 2.06878 2.06873 2.06872 2.06876 2.06874 2.06875 1.89979 1.89973 1.89958 1.88827 1.88843 1.92145 1.88119 1.94131 1.94135 1.88832 1.88822 1.92142 1.88125 1.94127 1.94152 1.89976 1.89961 1.89969 1.88815 1.88835 1.92146 1.88128 1.94141 1.94134 1.92144 1.94159 1.94124 1.88823 1.88825 1.88125 1.92147 1.94136 1.94127 1.88845 1.88823 1.88121 1.92147 1.88828 1.88811 1.94128 1.94149 1.88137 3.12472 1.09112 -1.03375 -1.09037 -3.12397 1.03435 -1.09036 -3.12394 1.03433 3.12464 1.09106 -1.03386 3.12468 1.09108 -1.03372 -1.09028 -3.12388 1.03450 -0.00052 2.09262 -2.09333 2.09234 -2.09770 -0.00047 -2.09362 -0.00047 2.09675 -0.00050 2.09248 -2.09329 2.09238 -2.09781 -0.00040 -2.09342 -0.00043 2.09698 -1.03373 3.12443 1.09088 1.03440 -1.09062 -3.12417 1.03434 -1.09056 -3.12418 -1.03374 3.12454 1.09092 -1.03381 3.12468 1.09103 1.03437 -1.09032 -3.12397 -0.00057 2.09230 -2.09337 2.09222 -2.09809 -0.00057 -2.09357 -0.00070 2.09682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000008 0.001301 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.938223e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 5 5 5 8 8 8 9 9 9 12 12 15 15 18 18 2 5 9 3 4 15 6 7 12 12 15 18 10 11 18 13 14 16 17 19 20 1.4709 1.4709 1.4708 1.0947 1.0947 1.5558 1.0947 1.0947 1.5559 1.4709 1.4709 1.4708 1.0947 1.0947 1.5558 1.0947 1.0947 1.0947 1.0947 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 12 12 15 1 1 1 10 10 11 5 5 5 8 8 13 2 2 2 8 8 16 8 8 8 9 9 19 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 5 9 9 3 4 15 4 15 15 6 7 12 7 12 12 15 18 18 10 11 18 11 18 18 8 13 14 13 14 14 8 16 17 16 17 17 9 19 20 19 20 20 108.8507 108.847 108.8423 108.1928 108.1927 110.0893 107.7925 111.2313 111.2259 108.1994 108.1822 110.0876 107.7895 111.2331 111.2326 108.8461 108.8426 108.8498 108.1905 108.1924 110.0896 107.791 111.2377 111.2232 110.0884 111.2348 111.2316 108.1842 108.196 107.7893 110.089 111.2261 111.2302 108.19 108.1957 107.7937 110.0902 108.1913 108.1881 111.2248 111.2385 107.7914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 5 9 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 15 15 15 18 18 18 12 12 12 18 18 18 12 12 12 15 15 15 1 1 1 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 4 15 3 4 15 6 7 12 6 7 12 10 11 18 10 11 18 8 16 17 8 16 17 8 16 17 8 13 14 8 13 14 8 13 14 5 13 14 5 13 14 2 16 17 2 16 17 9 19 20 9 19 20 8 19 20 8 19 20 8 19 179.011 62.4864 -59.248 -62.4901 -179.0146 59.251 -62.5003 -179.0191 59.2461 178.9978 62.479 -59.2559 179.0006 62.4792 -59.2518 -62.4952 -179.0166 59.2525 -0.0031 119.9064 -119.9223 119.9136 -120.1769 -0.0057 -119.9161 -0.0066 120.1646 0.005 119.9124 -119.9152 119.9298 -120.1627 0.0097 -119.898 0.0094 120.1818 -59.2534 179.0073 62.4894 59.2494 -62.4899 -179.0078 59.253 -62.4797 -179.0057 -59.2453 179.0221 62.4961 -59.2551 179.0123 62.4924 59.2454 -62.4872 -179.0072 0.0034 119.9145 -119.9126 119.9215 -120.1674 0.0055 -119.9077 0.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 3 4 6 7 10 11 13 14 16 17 19 20 6-31g(d,p) 2 5 9 12 15 18 6-31g(d,p) 1 8 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 20 20 20 1.00e+00 60 F Grimme-D2 -0.0142780902 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4785,11.2795,-.467;2.106,11.7963,-1.8114;1.3895,12.4457,-1.7302;1.7972,11.0671,-2.3724;3.5946,10.2984,-.5799;3.3345,9.5655,-1.1598;3.8077,9.9367,.2941;4.4396,12.4194,-1.4432;2.866,12.4158,.4305;3.1116,12.0816,1.3068;2.1219,13.0305,.5328;4.8002,11.005,-1.1515;5.5322,10.9752,-.5164;5.0861,10.5634,-1.9666;3.3337,12.4481,-2.4336;3.5947,11.967,-3.2358;3.1336,13.3647,-2.6794;4.0439,13.1224,-.2082;3.8017,14.0391,-.4164;4.7901,13.1403,.4117; 0.000000 1.487700 0.000000 2.035096 0.970405 0.000000 2.034658 0.970470 1.574541 0.000000 1.490296 2.444632 3.285811 2.652283 0.000000 2.037279 2.628738 3.521922 2.467487 0.970092 0.000000 2.036948 3.284361 4.029958 3.525640 0.969595 1.573383 0.000000 2.469464 2.443259 3.063686 3.110371 2.440892 3.073484 3.095369 0.000000 1.498946 2.446936 2.617168 3.289008 2.456654 3.297386 2.655436 2.446831 0.000000 2.047082 3.288738 3.510209 4.036505 2.640592 3.530518 2.471986 3.072490 0.969490 0.000000 2.047624 2.649297 2.449402 3.521442 3.297168 4.042464 3.531359 3.106405 0.970570 1.574482 0.000000 2.436018 2.884499 3.747450 3.242293 1.509795 2.054387 2.053310 1.488505 2.869531 3.170753 3.756702 0.000000 3.069222 3.753675 4.560443 4.171739 2.053384 2.689071 2.170090 2.034317 3.174991 3.226063 4.117672 0.969569 0.000000 3.092115 3.228796 4.154972 3.351903 2.053712 2.171367 2.671671 2.033875 3.755838 4.113238 4.595657 0.970122 1.572153 0.000000 2.442234 1.522900 2.067533 2.066818 2.850523 3.151500 3.737934 1.484834 2.902216 3.764870 3.256866 2.424240 3.267796 2.615548 0.000000 3.063464 2.067434 2.712728 2.187758 3.136564 3.185072 4.077705 2.032717 3.764861 4.569654 4.183601 2.592871 3.483204 2.409406 0.971135 0.000000 3.109972 2.066220 2.188019 2.675664 3.744678 4.096763 4.587733 2.031605 3.262438 4.187675 3.384295 3.268060 4.017656 3.488212 0.969852 1.573455 0.000000 2.431817 2.843281 3.133727 3.735730 2.883575 3.749710 3.233695 1.475131 1.514817 2.060988 2.061943 2.438275 2.630683 3.275154 2.431351 3.271558 2.644652 0.000000 3.060851 3.138722 3.175485 4.083716 3.749995 4.558949 4.163476 2.021055 2.056180 2.697677 2.177150 3.277673 3.520243 4.016627 2.611398 3.505063 2.454046 0.970746 0.000000 3.094864 3.735358 4.078515 4.583320 3.238655 4.167443 3.352908 2.020693 2.056068 2.177019 2.673203 2.646356 2.469765 3.519139 3.270470 4.013710 3.514150 0.970263 1.571791 0.000000 C6H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.0797,-.0429,-1.2313;.1923,1.3603,-.8188;-.5399,1.9347,-1.0939;1.0065,1.6775,-1.241;1.0293,-.9364,-.7921;1.8693,-.6331,-1.1709;.8654,-1.8423,-1.0963;.0743,.0376,1.232;-1.385,-.5033,-.656;-1.5637,-1.4185,-.9213;-2.109,.0575,-.9776;1.1031,-.906,.7156;.9451,-1.7939,1.0718;1.9854,-.6175,.9973;.3433,1.396,.6962;1.243,1.6738,.9339;-.2826,2.0316,1.0767;-1.2798,-.4075,.8521;-1.9378,.2231,1.1864;-1.4628,-1.274,1.2485; 2.6245342 2.6013290 2.5876307 -14.42945 -14.42884 -10.26814 -10.26800 -10.26747 -10.26739 -10.26677 -10.26674 -1.04937 -0.95478 -0.87196 -0.86981 -0.74320 -0.73985 -0.73952 -0.62672 -0.60128 -0.60085 -0.56420 -0.51980 -0.50111 -0.50031 -0.48180 -0.48037 -0.45561 -0.45380 -0.42223 -0.39761 -0.39632 -0.32159 -0.25584 0.13630 0.14930 0.18385 0.18392 0.19310 0.19347 0.19461 0.21171 0.24769 0.24799 0.28026 0.28854 0.29029 0.31872 0.32795 0.34428 0.34510 0.36102 0.36360 0.38107 0.38319 0.40744 0.40987 0.44482 0.44593 0.47172 0.47211 0.53810 0.56728 0.57770 0.58003 0.68981 0.69146 0.69291 0.71454 0.71511 0.75735 0.78076 0.81237 0.81409 0.84832 0.84992 0.90545 0.93099 0.94121 0.94173 0.94629 0.98552 0.98679 1.00813 1.02064 1.06465 1.06543 1.07340 1.07631 1.07984 1.10008 1.16418 1.16561 1.21960 1.22087 1.27994 1.29079 1.29479 1.31873 1.32221 1.34750 1.42209 1.45214 1.50800 1.54725 1.55011 1.59878 1.70115 1.70210 1.76669 1.76851 1.81139 1.84367 1.91376 1.91732 1.91850 1.98128 1.98484 2.01557 2.04530 2.04740 2.06736 2.06787 2.13666 2.13763 2.19078 2.19308 2.19847 2.21463 2.33080 2.36529 2.36815 2.43397 2.43646 2.44593 2.44829 2.46468 2.48293 2.50281 2.57162 2.57405 2.58389 2.58584 2.61809 2.64076 2.66364 2.67246 2.67467 2.75513 2.75783 2.77022 2.84516 2.84803 2.84944 2.89654 2.90151 2.90393 3.00263 3.00406 3.03787 3.04174 3.04393 3.05617 3.09344 3.11900 3.11912 3.29534 3.29742 3.38387 3.38598 3.43336 3.80384 3.80510 3.80902 3.81551 3.84174 3.85804 3.86046 3.87029 3.87187 3.92071 3.97547 3.97758 1-A. 0.0116 0.0019 0.0253 0.0279 -42.5800 -42.6600 -60.5538 -0.0477 -1.0949 -0.5603 6.0179 5.9380 -11.9559 -0.0477 -1.0949 -0.5603 -0.4773 0.5573 0.3337 0.4547 -0.7604 -0.0872 0.0615 0.1439 -0.1114 0.0316 -301.8308 -299.3259 -390.6713 -0.0613 -0.5988 -0.1321 -0.3614 -5.8956 -3.0162 -100.2338 -103.1404 -102.3312 -0.2025 -0.5223 -0.1300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4387,11.261,-.4475;2.1111,11.7614,-1.7913;1.2618,12.4466,-1.7032;1.7934,10.9119,-2.4043;3.5641,10.3197,-.5522;3.2446,9.4718,-1.1666;3.7871,9.941,.4504;4.4776,12.4352,-1.4721;2.8452,12.3954,.3959;3.069,12.0137,1.3973;1.9951,13.0798,.4811;4.8002,11.0315,-1.1735;5.6532,11.0155,-.4876;5.1105,10.5466,-2.1046;3.3472,12.4733,-2.4125;3.6593,11.9864,-3.342;3.1278,13.5211,-2.6411;4.0813,13.1072,-.2252;3.8609,14.1543,-.4564;4.9353,13.0884,.4594; 0.000000 1.470881 0.000000 2.089827 1.094723 0.000000 2.089824 1.094721 1.768964 0.000000 1.470886 2.392712 3.338972 2.629882 0.000000 2.089914 2.630101 3.615031 2.389942 1.094722 0.000000 2.089714 3.338910 4.158495 3.614845 1.094749 1.768951 0.000000 2.566254 2.481155 3.224068 3.224030 2.481189 3.224224 3.224029 0.000000 1.470839 2.392618 2.629819 3.338887 2.392551 3.338893 2.629494 2.481121 0.000000 2.089757 3.338875 3.614710 4.158507 2.629732 3.614647 2.389259 3.224143 1.094718 0.000000 2.089790 2.629712 2.389534 3.614704 3.338857 4.158600 3.614505 3.223917 1.094730 1.768951 0.000000 2.481170 2.854034 3.847429 3.251151 1.555860 2.202910 2.202924 1.470896 2.853955 3.251216 3.847309 0.000000 3.224127 3.847436 4.775985 4.310806 2.202950 2.940385 2.348836 2.089746 3.251098 3.350696 4.310666 1.094746 0.000000 3.224096 3.251236 4.310851 3.350622 2.202893 2.348769 2.940451 2.089881 3.847370 4.310818 4.775895 1.094724 1.768949 0.000000 2.481146 1.555804 2.202838 2.202770 2.854055 3.251413 3.847393 1.470900 2.853993 3.847435 3.251019 2.392665 3.338895 2.629894 0.000000 3.223960 2.202774 2.940288 2.348488 3.251088 3.350727 4.310712 2.089807 3.847323 4.775922 4.310609 2.629722 3.614659 2.389582 1.094724 0.000000 3.224104 2.202824 2.348656 2.940205 3.847476 4.311032 4.775959 2.089878 3.251253 4.310903 3.350527 3.338965 4.158548 3.614843 1.094721 1.768979 0.000000 2.481117 2.853991 3.251181 3.847356 2.853910 3.847399 3.250876 1.470831 1.555807 2.202919 2.202744 2.392556 2.629625 3.338872 2.392668 3.338904 2.629975 0.000000 3.223977 3.251091 3.350544 4.310690 3.847308 4.776000 4.310473 2.089771 2.202766 2.940296 2.348424 3.338856 3.614588 4.158557 2.629821 3.614807 2.389774 1.094732 0.000000 3.224092 3.847403 4.310819 4.775927 3.251073 4.310707 3.350340 2.089722 2.202931 2.348920 2.940336 2.629678 2.389337 3.614628 3.338901 4.158475 3.614873 1.094722 1.768959 0.000000 C6H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.2831,0,.001;-.7777,-1.3564,.2621;-1.1748,-2.0236,-.5097;-1.1733,-1.6887,1.2273;-.7771,.9048,1.0445;-1.1729,.5699,2.0087;-1.1737,1.9064,.8498;1.2831,-.0001,-.001;-.7789,.4517,-1.3048;-1.1756,1.4539,-1.4962;-1.1758,-.2178,-2.0746;.7788,.9047,1.0433;1.1752,1.9063,.8482;1.1759,.5696,2.0069;.7781,-1.3565,.2609;1.1751,-1.6886,1.2255;1.1739,-2.0237,-.5114;.7769,.4517,-1.306;1.1726,-.2177,-2.0765;1.1733,1.454,-1.4979; 2.6589611 2.5094996 2.5093620 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 20 MxSgA2= 20. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 7.85D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 20 MxSgA2= 20. 1 4.58184412e-03 7.61104669e-04 9.95405111e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 1 1 6 1 1 7 6 1 1 6 1 1 6 1 1 6 1 1 -0.018198453 -0.007530056 0.012326986 0.116373541 0.002185664 0.066840891 -0.086789611 0.076158378 0.016014745 -0.037467991 -0.091120443 -0.062408658 -0.012457457 0.129550996 -0.028545175 -0.038246472 -0.086211679 -0.069429075 0.019841050 -0.041527709 0.108335008 0.016109605 0.003210191 -0.013450480 0.047402110 -0.048679500 -0.121309356 0.027148884 -0.047087017 0.104482109 -0.093336178 0.068685957 0.009252241 -0.108149349 0.069210386 0.014645075 0.090069487 0.002883654 0.076141246 0.035255827 -0.047129701 -0.101138267 0.004190110 -0.046448932 0.122314186 0.037177506 -0.057423416 -0.093239290 -0.019333140 0.112732219 -0.027150224 -0.047123267 -0.101435717 -0.053217387 -0.026176281 0.109242847 -0.030731804 0.093710079 0.000733878 0.070267228 0.129550996 0.067020466 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) Closed 1 1 1 -345.258542925672 -345.258571649176 -0.000028723504 -345.258573444413 -0.000001795238 -345.258573489071 -0.000000044658 -345.258573502386 -0.000000013315 -345.258573502783 -0.000000000397 -345.258573502878 -0.000000000094 -345.258573502886 -0.000000000008 -345.258573503 8 3.428244130167e+02 -1.651226525283e+03 5.382485838672e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589855264 LenY= 8589819479 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/support/apps/apps/gaussian/g16/l716.exe) PT9828.500S 2023-07-25T00:31:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C H H C H H N C H H C H H C H H C H H -0.601641 -0.086016 0.143195 0.142943 -0.084413 0.143530 0.143242 -0.593304 -0.085692 0.143088 0.143432 -0.087987 0.142195 0.142624 -0.088545 0.142330 0.141946 -0.086046 0.142788 0.142330 -0.00000 -14.43850 -14.43838 -10.30200 -10.30198 -10.30195 -10.30189 -10.30186 -10.30183 -1.05842 -0.97578 -0.84671 -0.84670 -0.72351 -0.72350 -0.71751 -0.59648 -0.58156 -0.58153 -0.56994 -0.48718 -0.48716 -0.48310 -0.46948 -0.46947 -0.45361 -0.45359 -0.39516 -0.39088 -0.39087 -0.34595 -0.26187 0.12808 0.14561 0.16967 0.16969 0.18257 0.18659 0.18660 0.21778 0.22053 0.22056 0.25364 0.27641 0.27643 0.28126 0.30420 0.30421 0.32754 0.33870 0.33873 0.35946 0.35947 0.36988 0.39099 0.40852 0.40855 0.45942 0.45944 0.52105 0.53478 0.60238 0.60243 0.68118 0.68120 0.68896 0.68897 0.69700 0.74308 0.80979 0.82263 0.82267 0.82518 0.82521 0.88534 0.90791 0.92153 0.92321 0.95104 0.95107 0.96667 0.97498 0.97499 0.99650 0.99651 1.00666 1.00668 1.01666 1.02358 1.08300 1.08302 1.10124 1.10127 1.26611 1.26615 1.29359 1.32284 1.32356 1.32358 1.39540 1.47482 1.52700 1.52702 1.54543 1.63729 1.65424 1.65433 1.74651 1.77634 1.77635 1.81012 1.88988 1.90291 1.90296 1.99097 1.99101 1.99128 1.99136 1.99729 1.99735 2.00103 2.07498 2.07502 2.12067 2.14088 2.14793 2.14799 2.19423 2.22920 2.22927 2.31796 2.31801 2.36271 2.36274 2.38650 2.42736 2.45539 2.47050 2.48700 2.48704 2.53319 2.54842 2.54844 2.55203 2.63321 2.63325 2.63560 2.64503 2.64507 2.67179 2.67180 2.74314 2.75018 2.78778 2.78781 2.84635 2.88715 2.88717 2.89426 2.92440 2.93569 2.93570 2.96354 2.96358 3.10096 3.10098 3.17222 3.17227 3.21643 3.38393 3.39533 3.39536 3.45216 3.48726 3.48731 3.49308 3.55560 3.55565 3.62961 3.67036 3.67041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C H H C H H N C H H C H H C H H C H H -0.529390 -0.110558 0.143545 0.143515 -0.110828 0.143596 0.143634 -0.529389 -0.110679 0.143590 0.143581 -0.110834 0.143635 0.143589 -0.110559 0.143513 0.143546 -0.110674 0.143580 0.143589 -0.00000 -2.50746391e-05 -8.52720283e-04 -2.79303376e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0022 -0.0007 0.0023 -60.6970 -44.8584 -44.8555 0.0004 0.0124 0.0015 -10.5600 5.2786 5.2814 0.0004 0.0124 0.0015 -0.0003 1.2178 0.7865 -0.0006 -0.0012 -0.0020 0.0002 -1.2259 -0.7881 -0.0009 -420.6116 -320.8245 -320.7736 0.0025 0.0715 0.0006 0.0026 0.0019 0.0067 -108.7096 -108.7041 -106.9360 0.0017 0.0012 -0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -345.2585735 5.948E-9 1.795E-5 -3.5082165,1.4612366,2.0469799,-4.2817149,3.735034,2.1517713 C01 [X(C6H12N2)] -0.0005646 0.0005195 -0.0004659 -0.000029930 0.000031914 0.000012019 0.000027668 -0.000044806 0.000009277 -0.000013893 -0.000003257 0.000001885 -0.000015064 0.000012213 -0.000005685 0.000025134 0.000002233 0.000032028 -0.000002820 0.000010548 -0.000013750 0.000003539 -0.000008368 -0.000016659 -0.000015119 0.000034243 -0.000006661 -0.000016588 0.000026123 -0.000016717 0.000014760 -0.000022924 0.000010814 -0.000010627 -0.000016111 -0.000002123 0.000013154 -0.000005242 0.000026598 -0.000006522 -0.000012727 -0.000008008 -0.000013118 0.000001507 -0.000004386 0.000034605 -0.000039791 0.000014274 -0.000012091 0.000019418 -0.000008550 0.000011395 0.000011185 -0.000007484 -0.000021871 0.000025131 -0.000015473 0.000011180 -0.000003075 -0.000010857 0.000016208 -0.000018212 0.000009458 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4387,11.261,-.4475;2.1111,11.7614,-1.7913;1.2618,12.4466,-1.7032;1.7934,10.9119,-2.4043;3.5641,10.3197,-.5522;3.2446,9.4718,-1.1666;3.7871,9.941,.4504;4.4776,12.4352,-1.4721;2.8452,12.3954,.3959;3.069,12.0137,1.3973;1.9951,13.0798,.4811;4.8002,11.0315,-1.1735;5.6532,11.0155,-.4876;5.1105,10.5466,-2.1046;3.3472,12.4733,-2.4125;3.6593,11.9864,-3.342;3.1278,13.5211,-2.6411;4.0813,13.1072,-.2252;3.8609,14.1543,-.4564;4.9353,13.0884,.4594; Gaussian 16 GINC-DALTON-N05 MUMA MARFEU ES64L-G16RevC.01 54 C1[X(C6H12N2)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4387,11.261,-.4475;2.1111,11.7614,-1.7913;1.2618,12.4466,-1.7032;1.7934,10.9119,-2.4043;3.5641,10.3197,-.5522;3.2446,9.4718,-1.1666;3.7871,9.941,.4504;4.4776,12.4352,-1.4721;2.8452,12.3954,.3959;3.069,12.0137,1.3973;1.9951,13.0798,.4811;4.8002,11.0315,-1.1735;5.6532,11.0155,-.4876;5.1105,10.5466,-2.1046;3.3472,12.4733,-2.4125;3.6593,11.9864,-3.342;3.1278,13.5211,-2.6411;4.0813,13.1072,-.2252;3.8609,14.1543,-.4564;4.9353,13.0884,.4594; MARFEU Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 1 1 12 1 1 14 12 1 1 12 1 1 12 1 1 12 1 1 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 2 0 1 1 0 1 1 2 0 1 1 0 1 1 0 1 1 0 1 1 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Structure from the checkpoint file: "DABCO.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 5 5 5 8 8 8 9 9 9 12 12 15 15 18 18 2 5 9 3 4 15 6 7 12 12 15 18 10 11 18 13 14 16 17 19 20 1.4709 1.4709 1.4708 1.0947 1.0947 1.5558 1.0947 1.0947 1.5559 1.4709 1.4709 1.4708 1.0947 1.0947 1.5558 1.0947 1.0947 1.0947 1.0947 1.0947 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 12 12 15 1 1 1 10 10 11 5 5 5 8 8 13 2 2 2 8 8 16 8 8 8 9 9 19 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 5 9 9 3 4 15 4 15 15 6 7 12 7 12 12 15 18 18 10 11 18 11 18 18 8 13 14 13 14 14 8 16 17 16 17 17 9 19 20 19 20 20 108.8507 108.847 108.8423 108.1928 108.1927 110.0893 107.7925 111.2313 111.2259 108.1994 108.1822 110.0876 107.7895 111.2331 111.2326 108.8461 108.8426 108.8498 108.1905 108.1924 110.0896 107.791 111.2377 111.2232 110.0884 111.2348 111.2316 108.1842 108.196 107.7893 110.089 111.2261 111.2302 108.19 108.1957 107.7937 110.0902 108.1913 108.1881 111.2248 111.2385 107.7914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 5 9 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 15 15 15 18 18 18 12 12 12 18 18 18 12 12 12 15 15 15 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 4 15 3 4 15 6 7 12 6 7 12 10 11 18 10 11 18 8 16 17 8 16 17 8 16 17 8 13 14 8 13 14 8 13 14 5 13 14 5 13 14 2 16 17 2 16 17 9 19 20 9 19 20 8 19 20 8 19 20 8 19 20 179.011 62.4864 -59.248 -62.4901 -179.0146 59.251 -62.5003 -179.0191 59.2461 178.9978 62.479 -59.2559 179.0006 62.4792 -59.2518 -62.4952 -179.0166 59.2525 -0.0031 119.9064 -119.9223 119.9136 -120.1769 -0.0057 -119.9161 -0.0066 120.1646 0.005 119.9124 -119.9152 119.9298 -120.1627 0.0097 -119.898 0.0094 120.1818 -59.2534 179.0073 62.4894 59.2494 -62.4899 -179.0078 59.253 -62.4797 -179.0057 -59.2453 179.0221 62.4961 -59.2551 179.0123 62.4924 59.2454 -62.4872 -179.0072 0.0034 119.9145 -119.9126 119.9215 -120.1674 0.0055 -119.9077 0.0035 120.1764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00015 0.00573 0.00575 0.02776 0.02784 0.02908 0.04178 0.04276 0.04277 0.04410 0.04726 0.04730 0.05082 0.05313 0.05325 0.05914 0.06916 0.07957 0.07958 0.07966 0.07982 0.08196 0.08507 0.08564 0.08570 0.09252 0.10613 0.10647 0.10654 0.11630 0.11656 0.22246 0.22253 0.22444 0.22448 0.26333 0.26353 0.27581 0.29212 0.31238 0.31282 0.33589 0.33678 0.33825 0.33837 0.33858 0.34001 0.34016 0.34321 0.34338 0.34549 0.34932 0.34961 0.36529 Angle between quadratic step and forces= 60.15 degrees. 1 2 0.00021616 0.00000004 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.77956 2.77957 2.77948 2.06873 2.06872 2.94004 2.06872 2.06878 2.94015 2.77959 2.77960 2.77947 2.06872 2.06874 2.94005 2.06877 2.06873 2.06873 2.06872 2.06874 2.06872 1.89980 1.89974 1.89966 1.88832 1.88832 1.92142 1.88133 1.94135 1.94126 1.88844 1.88814 1.92139 1.88128 1.94138 1.94137 1.89972 1.89966 1.89979 1.88828 1.88831 1.92143 1.88131 1.94146 1.94121 1.92140 1.94141 1.94136 1.88817 1.88838 1.88128 1.92142 1.94126 1.94133 1.88827 1.88837 1.88136 1.92144 1.88829 1.88824 1.94124 1.94148 1.88131 3.12433 1.09059 -1.03407 -1.09066 -3.12439 1.03412 -1.09084 -3.12447 1.03404 3.12410 1.09046 -1.03421 3.12415 1.09047 -1.03414 -1.09075 -3.12443 1.03415 -0.00005 2.09276 -2.09304 2.09289 -2.09748 -0.00010 -2.09293 -0.00012 2.09727 0.00009 2.09287 -2.09292 2.09317 -2.09724 0.00017 -2.09262 0.00016 2.09757 -1.03417 3.12427 1.09065 1.03410 -1.09065 -3.12428 1.03416 -1.09048 -3.12424 -1.03402 3.12452 1.09076 -1.03420 3.12435 1.09070 1.03403 -1.09061 -3.12426 0.00006 2.09290 -2.09287 2.09302 -2.09732 0.00010 -2.09278 0.00006 2.09747 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00004 -0.00001 0.00006 0.00000 -0.00004 -0.00005 0.00005 -0.00007 -0.00001 0.00006 -0.00001 0.00004 -0.00003 -0.00000 -0.00001 0.00004 -0.00001 0.00005 -0.00013 0.00005 0.00003 -0.00006 0.00015 0.00001 -0.00017 0.00001 0.00006 -0.00018 0.00020 0.00002 0.00003 -0.00016 0.00009 -0.00006 0.00003 -0.00000 -0.00018 -0.00005 0.00002 0.00011 -0.00013 0.00023 0.00001 0.00005 -0.00014 0.00015 -0.00010 0.00004 0.00001 0.00005 0.00003 0.00018 -0.00009 -0.00019 0.00000 -0.00005 -0.00012 0.00020 -0.00014 0.00010 0.00007 0.00022 0.00005 0.00006 0.00021 0.00004 0.00052 0.00047 0.00022 0.00052 0.00047 0.00022 0.00048 0.00047 0.00022 0.00036 0.00036 0.00010 -0.00016 0.00011 -0.00007 -0.00022 0.00005 -0.00014 -0.00039 -0.00012 -0.00031 -0.00030 -0.00007 -0.00008 -0.00061 -0.00038 -0.00040 -0.00062 -0.00039 -0.00041 0.00015 -0.00001 -0.00008 0.00013 -0.00003 -0.00010 0.00011 -0.00008 0.00010 0.00011 -0.00008 0.00010 0.00020 -0.00002 -0.00004 0.00015 -0.00007 -0.00010 -0.00028 -0.00021 -0.00004 -0.00057 -0.00051 -0.00034 -0.00037 -0.00030 -0.00013 -0.00004 0.00006 -0.00002 0.00004 -0.00001 0.00006 0.00000 -0.00004 -0.00005 0.00005 -0.00007 -0.00001 0.00006 -0.00001 0.00004 -0.00003 -0.00000 -0.00001 0.00004 -0.00001 0.00005 -0.00013 0.00005 0.00003 -0.00006 0.00015 0.00001 -0.00017 0.00001 0.00006 -0.00018 0.00020 0.00002 0.00003 -0.00016 0.00009 -0.00006 0.00003 -0.00000 -0.00018 -0.00005 0.00002 0.00011 -0.00013 0.00023 0.00001 0.00005 -0.00014 0.00015 -0.00010 0.00004 0.00001 0.00005 0.00003 0.00018 -0.00009 -0.00019 0.00000 -0.00005 -0.00012 0.00020 -0.00014 0.00010 0.00007 0.00022 0.00005 0.00006 0.00021 0.00004 0.00052 0.00047 0.00022 0.00052 0.00047 0.00022 0.00048 0.00047 0.00022 0.00036 0.00036 0.00010 -0.00016 0.00011 -0.00007 -0.00022 0.00005 -0.00014 -0.00039 -0.00012 -0.00031 -0.00030 -0.00007 -0.00008 -0.00061 -0.00038 -0.00040 -0.00062 -0.00039 -0.00041 0.00015 -0.00001 -0.00008 0.00013 -0.00003 -0.00010 0.00011 -0.00008 0.00010 0.00011 -0.00008 0.00010 0.00020 -0.00002 -0.00004 0.00015 -0.00007 -0.00010 -0.00028 -0.00021 -0.00004 -0.00057 -0.00051 -0.00034 -0.00037 -0.00030 -0.00013 2.77952 2.77963 2.77946 2.06876 2.06872 2.94010 2.06873 2.06874 2.94010 2.77964 2.77953 2.77946 2.06878 2.06873 2.94009 2.06874 2.06873 2.06872 2.06876 2.06873 2.06878 1.89967 1.89978 1.89969 1.88826 1.88847 1.92143 1.88116 1.94136 1.94132 1.88826 1.88834 1.92141 1.88131 1.94122 1.94146 1.89967 1.89969 1.89978 1.88810 1.88826 1.92144 1.88142 1.94134 1.94144 1.92142 1.94146 1.94122 1.88832 1.88827 1.88132 1.92143 1.94132 1.94137 1.88845 1.88828 1.88116 1.92144 1.88824 1.88812 1.94144 1.94134 1.88141 3.12440 1.09082 -1.03402 -1.09060 -3.12418 1.03416 -1.09032 -3.12401 1.03426 3.12462 1.09093 -1.03399 3.12463 1.09094 -1.03392 -1.09038 -3.12407 1.03425 -0.00021 2.09287 -2.09311 2.09266 -2.09744 -0.00024 -2.09332 -0.00024 2.09696 -0.00021 2.09280 -2.09300 2.09256 -2.09762 -0.00023 -2.09323 -0.00023 2.09716 -1.03402 3.12426 1.09057 1.03423 -1.09068 -3.12437 1.03427 -1.09056 -3.12414 -1.03392 3.12444 1.09086 -1.03400 3.12434 1.09065 1.03417 -1.09068 -3.12436 -0.00022 2.09269 -2.09291 2.09245 -2.09782 -0.00024 -2.09315 -0.00024 2.09734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000008 0.000875 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.282527e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 5 5 5 8 8 8 9 9 9 12 12 15 15 18 18 2 5 9 3 4 15 6 7 12 12 15 18 10 11 18 13 14 16 17 19 20 1.4709 1.4709 1.4708 1.0947 1.0947 1.5558 1.0947 1.0947 1.5559 1.4709 1.4709 1.4708 1.0947 1.0947 1.5558 1.0947 1.0947 1.0947 1.0947 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 12 12 15 1 1 1 10 10 11 5 5 5 8 8 13 2 2 2 8 8 16 8 8 8 9 9 19 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 5 9 9 3 4 15 4 15 15 6 7 12 7 12 12 15 18 18 10 11 18 11 18 18 8 13 14 13 14 14 8 16 17 16 17 17 9 19 20 19 20 20 108.8507 108.847 108.8423 108.1928 108.1927 110.0893 107.7925 111.2313 111.2259 108.1994 108.1822 110.0876 107.7895 111.2331 111.2326 108.8461 108.8426 108.8498 108.1905 108.1924 110.0896 107.791 111.2377 111.2232 110.0884 111.2348 111.2316 108.1842 108.196 107.7893 110.089 111.2261 111.2302 108.19 108.1957 107.7937 110.0902 108.1913 108.1881 111.2248 111.2385 107.7914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 5 9 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 15 15 15 18 18 18 12 12 12 18 18 18 12 12 12 15 15 15 1 1 1 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 4 15 3 4 15 6 7 12 6 7 12 10 11 18 10 11 18 8 16 17 8 16 17 8 16 17 8 13 14 8 13 14 8 13 14 5 13 14 5 13 14 2 16 17 2 16 17 9 19 20 9 19 20 8 19 20 8 19 20 8 19 179.011 62.4864 -59.248 -62.4901 -179.0146 59.251 -62.5003 -179.0191 59.2461 178.9978 62.479 -59.2559 179.0006 62.4792 -59.2518 -62.4952 -179.0166 59.2525 -0.0031 119.9064 -119.9223 119.9136 -120.1769 -0.0057 -119.9161 -0.0066 120.1646 0.005 119.9124 -119.9152 119.9298 -120.1627 0.0097 -119.898 0.0094 120.1818 -59.2534 179.0073 62.4894 59.2494 -62.4899 -179.0078 59.253 -62.4797 -179.0057 -59.2453 179.0221 62.4961 -59.2551 179.0123 62.4924 59.2454 -62.4872 -179.0072 0.0034 119.9145 -119.9126 119.9215 -120.1674 0.0055 -119.9077 0.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0139672933 PCM SMD-Coulomb. Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.470881 0.000000 2.089827 1.094723 0.000000 2.089824 1.094721 1.768964 0.000000 1.470886 2.392712 3.338972 2.629882 0.000000 2.089914 2.630101 3.615031 2.389942 1.094722 0.000000 2.089714 3.338910 4.158495 3.614845 1.094749 1.768951 0.000000 2.566254 2.481155 3.224068 3.224030 2.481189 3.224224 3.224029 0.000000 1.470839 2.392618 2.629819 3.338887 2.392551 3.338893 2.629494 2.481121 0.000000 2.089757 3.338875 3.614710 4.158507 2.629732 3.614647 2.389259 3.224143 1.094718 0.000000 2.089790 2.629712 2.389534 3.614704 3.338857 4.158600 3.614505 3.223917 1.094730 1.768951 0.000000 2.481170 2.854034 3.847429 3.251151 1.555860 2.202910 2.202924 1.470896 2.853955 3.251216 3.847309 0.000000 3.224127 3.847436 4.775985 4.310806 2.202950 2.940385 2.348836 2.089746 3.251098 3.350696 4.310666 1.094746 0.000000 3.224096 3.251236 4.310851 3.350622 2.202893 2.348769 2.940451 2.089881 3.847370 4.310818 4.775895 1.094724 1.768949 0.000000 2.481146 1.555804 2.202838 2.202770 2.854055 3.251413 3.847393 1.470900 2.853993 3.847435 3.251019 2.392665 3.338895 2.629894 0.000000 3.223960 2.202774 2.940288 2.348488 3.251088 3.350727 4.310712 2.089807 3.847323 4.775922 4.310609 2.629722 3.614659 2.389582 1.094724 0.000000 3.224104 2.202824 2.348656 2.940205 3.847476 4.311032 4.775959 2.089878 3.251253 4.310903 3.350527 3.338965 4.158548 3.614843 1.094721 1.768979 0.000000 2.481117 2.853991 3.251181 3.847356 2.853910 3.847399 3.250876 1.470831 1.555807 2.202919 2.202744 2.392556 2.629625 3.338872 2.392668 3.338904 2.629975 0.000000 3.223977 3.251091 3.350544 4.310690 3.847308 4.776000 4.310473 2.089771 2.202766 2.940296 2.348424 3.338856 3.614588 4.158557 2.629821 3.614807 2.389774 1.094732 0.000000 3.224092 3.847403 4.310819 4.775927 3.251073 4.310707 3.350340 2.089722 2.202931 2.348920 2.940336 2.629678 2.389337 3.614628 3.338901 4.158475 3.614873 1.094722 1.768959 0.000000 C6H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.2831,0,.001;-.7777,-1.3564,.2621;-1.1748,-2.0236,-.5097;-1.1733,-1.6887,1.2273;-.7771,.9048,1.0445;-1.1729,.5699,2.0087;-1.1737,1.9064,.8498;1.2831,-.0001,-.001;-.7789,.4517,-1.3048;-1.1756,1.4539,-1.4962;-1.1758,-.2178,-2.0746;.7788,.9047,1.0433;1.1752,1.9063,.8482;1.1759,.5696,2.0069;.7781,-1.3565,.2609;1.1751,-1.6886,1.2255;1.1739,-2.0237,-.5114;.7769,.4517,-1.306;1.1726,-.2177,-2.0765;1.1733,1.454,-1.4979; 2.6589611 2.5094996 2.5093620 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 7.85D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -345.258573502888 -345.258573503 1 3.428244124860e+02 -1.651226527501e+03 5.382485866163e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589855264 LenY= 8589819479 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6045 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=300830943. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.33D-15 1.59D-09 XBig12= 2.71D+01 1.95D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.33D-15 1.59D-09 XBig12= 2.23D+00 4.46D-01. 60 vectors produced by pass 2 Test12= 7.33D-15 1.59D-09 XBig12= 4.09D-02 6.25D-02. 60 vectors produced by pass 3 Test12= 7.33D-15 1.59D-09 XBig12= 3.80D-04 7.02D-03. 60 vectors produced by pass 4 Test12= 7.33D-15 1.59D-09 XBig12= 1.87D-06 2.97D-04. 60 vectors produced by pass 5 Test12= 7.33D-15 1.59D-09 XBig12= 1.15D-08 2.36D-05. 49 vectors produced by pass 6 Test12= 7.33D-15 1.59D-09 XBig12= 5.28D-11 1.65D-06. 8 vectors produced by pass 7 Test12= 7.33D-15 1.59D-09 XBig12= 2.61D-13 1.35D-07. 3 vectors produced by pass 8 Test12= 7.33D-15 1.59D-09 XBig12= 1.31D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 420 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.095 0.000 105.655 0.005 0.027 105.634 75.530 0.000 81.131 0.004 0.002 81.133 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) PT2262.600S 2023-07-25T00:33:01.000 -14.43850 -14.43838 -10.30200 -10.30198 -10.30195 -10.30189 -10.30186 -10.30183 -1.05842 -0.97578 -0.84671 -0.84670 -0.72351 -0.72350 -0.71751 -0.59648 -0.58156 -0.58153 -0.56994 -0.48718 -0.48716 -0.48310 -0.46948 -0.46947 -0.45361 -0.45359 -0.39516 -0.39088 -0.39087 -0.34595 -0.26187 0.12808 0.14561 0.16967 0.16969 0.18257 0.18659 0.18660 0.21778 0.22053 0.22056 0.25364 0.27641 0.27643 0.28126 0.30420 0.30421 0.32754 0.33870 0.33873 0.35946 0.35947 0.36988 0.39099 0.40852 0.40855 0.45942 0.45944 0.52105 0.53478 0.60238 0.60243 0.68118 0.68120 0.68896 0.68897 0.69700 0.74308 0.80979 0.82263 0.82267 0.82518 0.82521 0.88534 0.90791 0.92153 0.92321 0.95104 0.95107 0.96667 0.97498 0.97499 0.99650 0.99651 1.00666 1.00668 1.01666 1.02358 1.08300 1.08302 1.10124 1.10127 1.26611 1.26615 1.29359 1.32284 1.32356 1.32358 1.39540 1.47482 1.52700 1.52702 1.54543 1.63729 1.65424 1.65433 1.74651 1.77634 1.77635 1.81012 1.88988 1.90291 1.90296 1.99097 1.99101 1.99128 1.99136 1.99729 1.99735 2.00103 2.07498 2.07502 2.12067 2.14088 2.14793 2.14799 2.19423 2.22920 2.22927 2.31796 2.31801 2.36271 2.36274 2.38650 2.42736 2.45539 2.47050 2.48700 2.48704 2.53319 2.54842 2.54844 2.55203 2.63321 2.63325 2.63560 2.64503 2.64507 2.67179 2.67180 2.74314 2.75018 2.78778 2.78781 2.84635 2.88715 2.88717 2.89426 2.92440 2.93569 2.93570 2.96354 2.96358 3.10096 3.10098 3.17222 3.17227 3.21643 3.38393 3.39533 3.39536 3.45216 3.48726 3.48731 3.49308 3.55560 3.55565 3.62961 3.67036 3.67041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C H H C H H N C H H C H H C H H C H H -0.529390 -0.110558 0.143545 0.143515 -0.110828 0.143596 0.143634 -0.529389 -0.110679 0.143590 0.143580 -0.110834 0.143635 0.143589 -0.110559 0.143513 0.143546 -0.110674 0.143580 0.143589 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 8 9 12 15 18 N C C N C C C C -0.529390 0.176501 0.176402 -0.529389 0.176491 0.176390 0.176500 0.176495 -0.00000 -2.50577344e-05 -8.52969133e-04 -2.79332752e-04 1.00095329e+02 4.37490465e-04 1.05655069e+02 4.69031898e-03 2.74837913e-02 1.05634134e+02 -24.1798 -18.9023 -0.0011 -0.0009 -0.0007 5.0204 42.1571 338.6662 339.6872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8107 338.6642 339.6867 434.6840 435.4415 596.9399 597.3436 601.4845 795.2825 821.5599 831.7461 843.7486 844.3638 925.6881 926.0348 1000.7885 1003.7295 1036.1181 1067.0809 1067.5881 1118.4737 1118.9792 1213.8953 1218.1384 1218.3315 1277.1801 1339.7806 1340.7869 1352.3217 1353.0742 1371.5251 1371.6098 1372.1269 1372.7322 1389.5900 1401.2833 1487.9994 1488.5705 1496.7268 1497.2695 1497.5068 1502.1387 3067.5850 3068.1451 3068.6922 3075.1116 3075.7234 3081.7037 3118.0597 3118.7609 3119.1842 3135.7152 3137.2825 3137.7215 1.6979 1.7129 1.7127 2.3196 2.3191 3.6237 3.6110 11.5875 3.9050 1.1608 5.0401 1.2618 1.2615 3.3571 3.3574 2.7348 5.2932 1.5358 2.6192 2.6154 2.6679 2.6702 1.0404 1.9559 1.9560 1.0893 1.2240 1.2193 1.2471 1.2444 1.5274 1.5894 1.5831 1.5216 1.4021 1.3461 1.0813 1.0813 1.0850 1.0851 1.1039 1.0975 1.0596 1.0596 1.0598 1.0602 1.0602 1.0631 1.1080 1.1079 1.1081 1.1085 1.1087 1.1086 0.0017 0.1157 0.1164 0.2582 0.2591 0.7608 0.7591 2.4700 1.4552 0.4616 2.0543 0.5293 0.5299 1.6949 1.6963 1.6138 3.1420 0.9714 1.7572 1.7563 1.9664 1.9699 0.9033 1.7100 1.7106 1.0469 1.2945 1.2914 1.3438 1.3423 1.6928 1.7618 1.7561 1.6893 1.5951 1.5574 1.4106 1.4116 1.4321 1.4332 1.4585 1.4590 5.8744 5.8770 5.8803 5.9071 5.9095 5.9486 6.3471 6.3491 6.3521 6.4219 6.4291 6.4309 0.0003 0.0006 0.0000 1.1397 1.1520 0.0015 0.0011 0.0011 150.1014 0.0028 0.0203 15.1876 14.8799 6.1508 6.1181 0.0005 25.7380 0.0000 0.0008 0.0006 64.5453 64.5709 0.0004 0.0002 0.0000 0.0000 0.0010 0.0003 3.5441 4.7986 0.1712 24.3204 25.7084 0.0162 0.0689 14.8603 0.0024 0.0085 7.2520 7.4212 10.1770 0.0642 39.5183 46.8304 65.9707 166.2494 170.6043 0.6903 0.0058 0.0263 0.0027 15.0792 136.9114 150.5682 -0.00 -0.00 0.00 -0.00 0.02 0.10 -0.12 -0.08 0.24 0.12 0.16 0.20 0.00 0.08 -0.07 -0.12 0.25 -0.06 0.12 0.09 -0.24 -0.00 0.00 -0.00 0.00 -0.10 -0.03 -0.12 -0.17 -0.19 0.12 -0.25 0.04 0.00 -0.08 0.07 0.12 -0.09 0.24 -0.12 -0.25 0.06 -0.00 -0.02 -0.10 0.12 -0.16 -0.20 -0.12 0.08 -0.24 0.00 0.10 0.03 0.12 0.25 -0.04 -0.12 0.17 0.19 0.00 0.02 0.00 -0.08 -0.00 -0.03 -0.06 0.05 -0.08 -0.13 -0.04 -0.06 0.06 -0.06 0.06 0.17 -0.25 0.04 -0.04 -0.06 0.25 0.00 -0.02 -0.00 0.02 -0.11 -0.04 -0.12 -0.21 -0.27 0.17 -0.33 0.08 0.06 0.06 -0.06 -0.04 0.06 -0.25 0.17 0.25 -0.04 -0.08 0.00 0.03 -0.13 0.04 0.06 -0.06 -0.05 0.08 0.02 0.11 0.04 0.17 0.33 -0.08 -0.12 0.21 0.27 -0.00 0.00 -0.02 -0.02 0.02 0.11 -0.17 -0.13 0.32 0.12 0.24 0.25 -0.06 -0.06 0.05 0.03 -0.25 0.03 -0.17 -0.07 0.23 -0.00 -0.00 0.02 0.08 0.03 0.01 0.13 0.06 0.06 0.05 0.10 -0.04 -0.06 0.06 -0.05 -0.17 0.07 -0.23 0.03 0.25 -0.03 -0.02 -0.02 -0.11 0.12 -0.24 -0.25 -0.17 0.13 -0.32 0.08 -0.03 -0.01 0.05 -0.10 0.04 0.13 -0.06 -0.06 0.00 -0.06 -0.07 0.00 -0.02 0.14 -0.01 -0.20 0.30 0.00 0.21 0.22 -0.01 -0.08 -0.08 0.00 -0.08 -0.07 0.00 -0.07 -0.06 -0.00 -0.06 -0.07 0.00 0.14 -0.01 0.00 0.18 0.22 -0.01 0.31 -0.16 0.01 -0.08 -0.08 -0.00 -0.07 -0.05 -0.00 -0.08 -0.07 -0.00 -0.02 0.14 -0.00 0.21 0.22 0.01 -0.20 0.30 -0.00 0.14 -0.01 0.01 0.31 -0.16 -0.00 0.18 0.22 0.00 -0.07 0.06 0.01 -0.11 -0.05 -0.00 -0.00 -0.13 -0.01 -0.21 -0.09 -0.00 0.11 -0.10 -0.01 0.37 -0.01 0.01 0.06 -0.37 -0.00 -0.07 0.06 -0.01 0.05 0.11 0.01 0.08 0.25 0.00 0.16 0.01 0.00 0.11 -0.10 -0.01 0.06 -0.37 0.01 0.37 -0.01 -0.01 -0.11 -0.05 0.01 -0.21 -0.09 0.00 -0.00 -0.13 0.01 0.05 0.11 -0.00 0.16 0.01 -0.01 0.08 0.25 0.00 -0.11 -0.11 -0.10 -0.09 0.01 -0.11 -0.27 0.16 -0.06 0.11 0.10 0.18 -0.11 -0.12 0.14 -0.09 -0.14 0.15 -0.13 -0.16 0.00 0.11 0.11 -0.08 0.01 -0.07 -0.04 0.08 0.16 -0.09 0.21 -0.23 0.18 0.11 0.12 0.15 0.13 0.15 0.14 0.09 0.14 -0.10 0.09 -0.01 -0.06 -0.11 -0.10 -0.11 0.27 -0.16 -0.08 -0.01 0.07 -0.09 -0.21 0.23 -0.04 -0.08 -0.16 0.00 -0.11 0.11 -0.15 -0.13 0.03 -0.10 -0.04 -0.08 -0.14 -0.29 -0.02 -0.01 0.00 0.02 -0.04 0.26 0.10 0.02 -0.04 -0.26 -0.00 0.11 -0.11 0.16 -0.05 0.14 0.14 -0.04 0.27 0.12 0.04 0.08 -0.01 -0.00 -0.02 0.02 0.04 0.26 -0.04 -0.26 -0.10 -0.15 0.13 -0.03 -0.14 0.29 0.02 -0.10 0.04 0.08 0.16 0.05 -0.14 0.12 -0.04 -0.09 0.14 0.04 -0.27 0.56 0.00 0.00 0.06 -0.17 0.03 -0.10 -0.04 0.00 -0.10 -0.04 0.01 0.06 0.12 0.13 -0.10 0.02 0.04 -0.10 0.03 0.03 -0.56 -0.00 0.00 0.06 0.06 -0.17 -0.11 0.02 -0.04 -0.11 0.01 -0.04 -0.06 0.12 0.13 0.10 0.03 0.02 0.10 0.03 0.04 -0.06 -0.17 0.03 0.10 -0.05 0.01 0.11 -0.04 -0.00 -0.06 0.06 -0.17 0.11 0.01 -0.04 0.11 0.02 -0.04 0.27 0.00 -0.00 -0.07 0.10 -0.02 -0.18 0.18 -0.03 -0.18 0.18 -0.03 -0.08 -0.06 -0.07 -0.18 -0.12 -0.13 -0.18 -0.12 -0.13 0.27 -0.00 -0.00 -0.07 -0.03 0.09 -0.18 -0.06 0.17 -0.18 -0.06 0.17 -0.08 0.06 0.07 -0.18 0.12 0.13 -0.18 0.12 0.13 -0.07 -0.10 0.02 -0.18 -0.18 0.03 -0.18 -0.18 0.03 -0.08 0.03 -0.09 -0.18 0.06 -0.17 -0.18 0.06 -0.17 0.00 -0.00 0.00 0.00 0.01 0.05 0.19 0.13 -0.16 -0.19 -0.18 -0.10 0.00 0.04 -0.03 0.20 -0.21 -0.04 -0.20 0.01 0.21 -0.00 -0.00 0.00 0.00 -0.05 -0.01 0.20 0.07 0.20 -0.19 0.18 -0.11 -0.00 0.04 -0.03 0.20 0.01 0.21 -0.20 -0.21 -0.04 -0.00 0.01 0.05 0.19 -0.18 -0.10 -0.19 0.13 -0.16 -0.00 -0.05 -0.01 0.19 0.18 -0.11 -0.20 0.07 0.20 0.16 -0.00 0.00 0.08 0.21 -0.04 0.12 0.21 -0.05 0.09 0.19 -0.04 0.08 -0.14 -0.16 0.09 -0.13 -0.15 0.12 -0.13 -0.17 -0.16 -0.00 0.00 0.08 -0.07 0.20 0.09 -0.07 0.19 0.10 -0.08 0.20 -0.08 -0.14 -0.16 -0.12 -0.13 -0.17 -0.09 -0.13 -0.15 -0.08 0.21 -0.04 -0.09 0.19 -0.04 -0.12 0.21 -0.05 -0.08 -0.07 0.20 -0.10 -0.08 0.20 -0.09 -0.07 0.19 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 0.00 0.03 -0.06 0.27 -0.22 -0.04 -0.25 -0.02 0.21 -0.00 0.00 -0.00 -0.00 0.06 0.04 -0.27 -0.09 -0.19 0.28 -0.20 0.12 -0.00 0.03 -0.06 0.26 -0.02 0.21 -0.27 -0.22 -0.04 -0.00 -0.04 0.01 0.02 -0.03 0.00 0.01 -0.02 -0.00 0.00 0.06 0.04 -0.28 -0.20 0.12 0.27 -0.09 -0.19 0.00 -0.00 -0.00 0.00 -0.01 -0.07 -0.31 -0.15 0.21 0.31 0.22 0.13 0.00 0.05 0.00 0.15 -0.12 0.00 -0.17 0.01 0.15 -0.00 -0.00 -0.00 0.00 -0.05 0.03 0.16 0.04 0.13 -0.13 0.10 -0.03 -0.00 0.05 0.00 0.17 0.01 0.15 -0.15 -0.12 0.00 -0.00 -0.01 -0.07 -0.31 0.22 0.13 0.31 -0.15 0.21 -0.00 -0.05 0.03 0.13 0.10 -0.03 -0.16 0.04 0.13 0.00 -0.06 -0.08 0.10 0.04 -0.01 0.24 -0.04 -0.01 0.06 0.02 -0.04 -0.23 0.06 0.06 -0.35 -0.02 -0.00 -0.33 0.00 -0.02 -0.00 -0.06 -0.08 0.13 -0.02 0.05 0.11 -0.04 0.01 0.28 -0.00 -0.04 0.23 0.06 0.06 0.33 0.00 -0.02 0.35 -0.02 -0.01 -0.10 0.04 -0.01 -0.06 0.02 -0.04 -0.24 -0.04 -0.01 -0.13 -0.02 0.05 -0.28 -0.00 -0.04 -0.11 -0.04 0.01 0.00 0.08 -0.06 -0.21 -0.08 0.01 -0.26 -0.01 -0.02 -0.35 0.03 -0.00 0.02 -0.00 -0.01 -0.08 -0.00 -0.05 0.13 0.05 0.01 -0.00 0.08 -0.06 0.20 -0.02 0.07 0.34 0.02 -0.03 0.23 0.02 0.02 -0.02 -0.00 -0.01 -0.13 0.05 0.01 0.08 -0.00 -0.05 0.21 -0.08 0.01 0.35 0.03 -0.01 0.26 -0.01 -0.02 -0.20 -0.02 0.07 -0.23 0.02 0.02 -0.34 0.02 -0.03 -0.06 0.00 0.00 0.15 -0.04 0.01 0.24 -0.11 0.03 0.24 -0.11 0.01 0.15 0.03 0.03 0.24 0.08 0.08 0.24 0.07 0.09 0.06 0.00 0.00 0.15 0.01 -0.04 0.24 0.03 -0.11 0.24 0.04 -0.10 -0.15 0.03 0.03 -0.24 0.07 0.09 -0.24 0.08 0.08 -0.15 -0.04 0.01 -0.24 -0.11 0.02 -0.24 -0.11 0.03 -0.15 0.01 -0.04 -0.24 0.04 -0.10 -0.24 0.03 -0.11 0.20 -0.00 -0.00 -0.07 -0.21 0.04 -0.03 -0.22 0.03 -0.03 -0.22 0.06 -0.07 0.14 0.16 -0.03 0.14 0.18 -0.03 0.16 0.16 0.20 0.00 -0.00 -0.07 0.07 -0.20 -0.03 0.09 -0.21 -0.03 0.06 -0.22 -0.07 -0.14 -0.16 -0.03 -0.16 -0.16 -0.03 -0.14 -0.18 -0.07 0.21 -0.04 -0.03 0.22 -0.06 -0.03 0.22 -0.03 -0.07 -0.07 0.20 -0.03 -0.06 0.22 -0.03 -0.09 0.21 -0.00 0.00 -0.00 0.00 0.02 0.09 0.04 0.25 -0.13 -0.04 -0.28 -0.03 0.00 0.07 -0.06 0.04 -0.24 -0.15 -0.04 0.12 0.26 -0.00 0.00 0.00 0.00 -0.08 -0.03 0.04 -0.01 0.28 -0.04 0.16 -0.23 0.00 -0.07 0.06 -0.04 -0.12 -0.26 0.04 0.24 0.15 -0.00 -0.02 -0.09 -0.04 0.28 0.03 0.04 -0.25 0.13 0.00 0.08 0.03 -0.04 -0.16 0.23 0.04 0.01 -0.28 0.00 0.10 -0.07 0.01 -0.15 -0.02 0.06 -0.29 0.07 0.06 -0.01 0.05 -0.00 0.07 -0.08 -0.01 -0.27 -0.20 0.00 0.15 0.28 0.00 -0.10 0.07 -0.01 0.01 0.15 -0.05 -0.04 -0.05 -0.06 -0.13 0.30 -0.00 -0.07 0.08 0.00 -0.15 -0.28 -0.01 0.27 0.20 0.01 0.15 0.02 0.06 0.01 -0.05 0.06 0.29 -0.07 -0.01 -0.01 -0.15 -0.06 0.13 -0.30 -0.05 0.04 0.05 0.00 0.07 0.10 0.00 -0.05 0.11 0.02 0.19 -0.11 0.04 -0.37 0.01 -0.01 -0.11 -0.12 -0.07 -0.09 -0.13 -0.07 -0.14 -0.14 0.00 -0.07 -0.10 0.00 0.11 -0.06 0.04 0.07 -0.36 0.03 -0.12 0.13 -0.01 0.11 0.12 -0.07 0.14 0.14 -0.07 0.09 0.13 0.00 0.05 -0.11 0.04 0.37 -0.01 0.02 -0.19 0.11 0.00 -0.11 0.06 0.03 0.12 -0.13 0.04 -0.07 0.36 0.00 0.16 0.05 0.09 -0.11 0.03 -0.05 0.00 0.01 0.21 -0.19 0.05 -0.09 -0.07 -0.09 -0.22 -0.13 -0.16 0.07 0.02 0.01 -0.00 0.16 0.05 -0.00 0.02 0.01 0.27 0.09 -0.20 -0.28 -0.05 0.21 0.09 -0.07 -0.09 -0.07 0.02 0.01 0.22 -0.13 -0.16 -0.09 -0.11 0.03 -0.21 -0.19 0.05 0.05 0.00 0.01 0.00 0.02 0.01 0.28 -0.05 0.21 -0.27 0.09 -0.19 -0.00 -0.05 0.16 -0.05 0.06 0.00 -0.28 0.24 -0.03 0.20 -0.13 0.04 -0.06 -0.06 -0.04 0.19 0.07 0.11 -0.28 -0.17 -0.17 0.00 -0.05 0.16 0.11 0.04 -0.12 0.10 0.04 -0.11 0.08 0.04 -0.10 0.06 -0.06 -0.04 0.28 -0.17 -0.17 -0.19 0.07 0.11 0.05 0.06 0.00 -0.20 -0.13 0.04 0.28 0.24 -0.03 -0.11 0.04 -0.12 -0.08 0.04 -0.10 -0.10 0.04 -0.11 -0.00 0.00 0.00 0.00 0.00 0.02 -0.20 0.20 -0.04 0.20 -0.20 0.04 -0.00 0.02 -0.01 -0.20 -0.13 -0.15 0.21 0.13 0.16 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.21 -0.07 0.19 0.20 0.07 -0.19 0.00 0.02 -0.01 -0.21 0.13 0.16 0.20 -0.13 -0.15 -0.00 0.00 0.02 -0.20 -0.20 0.04 0.21 0.20 -0.04 -0.00 -0.02 -0.01 -0.20 0.07 -0.19 0.21 -0.07 0.19 0.00 0.10 -0.03 0.01 -0.03 0.02 0.10 -0.06 -0.00 0.03 -0.07 0.01 -0.00 -0.10 0.07 -0.36 0.08 -0.01 0.31 -0.01 -0.12 0.00 -0.10 0.03 -0.01 -0.11 -0.01 0.26 0.02 0.12 -0.33 0.07 -0.00 -0.00 0.10 -0.07 0.31 0.01 0.12 -0.36 -0.08 0.01 0.01 0.03 -0.02 0.03 0.07 -0.01 0.10 0.06 0.00 -0.01 0.11 0.01 -0.33 -0.07 0.00 0.26 -0.02 -0.12 -0.00 -0.03 -0.11 -0.00 0.03 0.13 0.35 0.07 -0.09 -0.37 -0.08 -0.06 0.01 -0.02 0.06 -0.09 0.08 0.05 0.21 0.05 -0.00 0.00 0.03 0.11 -0.01 0.06 0.05 -0.27 -0.05 -0.01 0.16 -0.07 0.08 0.01 0.02 -0.06 0.21 -0.05 0.00 -0.09 -0.08 -0.05 -0.00 -0.03 -0.13 -0.37 0.08 0.06 0.35 -0.07 0.09 -0.01 -0.06 -0.05 0.16 0.07 -0.08 -0.27 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.26 -0.11 0.00 -0.26 0.11 -0.04 0.00 0.03 -0.02 0.26 0.06 0.10 -0.27 -0.09 -0.07 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.27 0.06 -0.10 -0.26 -0.02 0.11 0.00 -0.03 0.02 -0.26 0.09 0.07 0.26 -0.06 -0.10 -0.00 -0.01 -0.04 -0.26 -0.11 0.04 0.26 0.11 -0.00 -0.00 0.03 0.01 -0.26 0.02 -0.11 0.27 -0.06 0.10 0.00 -0.08 0.01 0.03 -0.01 0.00 -0.25 0.16 -0.01 -0.20 0.11 -0.05 -0.02 -0.00 -0.01 -0.05 -0.07 -0.05 0.32 0.17 0.18 0.00 0.08 -0.01 -0.02 0.00 0.01 0.31 0.08 -0.23 -0.11 -0.05 0.11 -0.02 0.00 0.01 0.32 -0.17 -0.18 -0.05 0.07 0.05 0.03 0.01 -0.00 -0.20 -0.11 0.05 -0.25 -0.16 0.01 -0.02 -0.00 -0.01 -0.11 0.05 -0.11 0.31 -0.08 0.23 -0.00 -0.01 -0.08 -0.00 0.00 0.01 -0.20 0.18 -0.04 0.24 -0.20 0.03 -0.03 -0.01 -0.01 0.32 0.14 0.18 0.06 0.02 -0.01 -0.00 0.01 0.08 0.03 0.01 -0.01 -0.12 -0.04 0.04 -0.31 -0.05 0.21 -0.03 0.01 0.01 0.06 -0.02 0.01 0.32 -0.14 -0.18 -0.00 -0.00 -0.01 0.24 0.20 -0.04 -0.20 -0.18 0.04 0.03 -0.01 0.01 -0.31 0.05 -0.21 -0.12 0.04 -0.04 -0.00 0.00 -0.03 -0.01 0.00 -0.00 0.04 -0.03 0.00 0.08 -0.07 0.01 -0.06 -0.01 -0.01 0.24 0.13 0.16 0.21 0.12 0.12 0.00 0.00 -0.03 0.08 0.01 -0.02 -0.29 -0.09 0.23 -0.30 -0.07 0.24 0.06 -0.01 -0.01 -0.21 0.12 0.12 -0.24 0.13 0.16 0.01 0.00 -0.00 -0.08 -0.07 0.01 -0.04 -0.03 0.00 -0.08 0.01 -0.02 0.30 -0.07 0.24 0.29 -0.09 0.23 0.00 -0.03 -0.00 0.07 -0.02 0.00 -0.30 0.25 -0.04 -0.29 0.23 -0.06 -0.05 -0.01 -0.01 0.18 0.09 0.12 0.23 0.14 0.15 -0.00 -0.03 -0.00 -0.03 0.00 0.01 0.13 0.04 -0.11 0.07 0.01 -0.05 0.05 -0.01 -0.01 -0.23 0.14 0.15 -0.18 0.09 0.12 -0.07 -0.02 0.00 0.29 0.23 -0.06 0.30 0.25 -0.04 0.03 0.00 0.01 -0.07 0.01 -0.05 -0.13 0.04 -0.11 -0.00 0.01 0.08 -0.01 0.01 -0.02 0.21 -0.21 0.05 -0.14 0.16 -0.02 -0.05 -0.03 -0.05 0.10 0.01 0.03 0.29 0.15 0.17 -0.00 0.01 -0.08 0.06 0.01 -0.07 -0.32 -0.08 0.23 -0.17 -0.02 0.07 -0.05 0.03 0.06 0.32 -0.17 -0.20 0.07 0.01 0.00 -0.01 -0.01 0.02 -0.12 -0.15 0.02 0.21 0.20 -0.05 0.06 -0.02 0.07 -0.21 0.03 -0.11 -0.28 0.06 -0.18 -0.00 0.12 0.00 0.04 -0.04 -0.01 0.01 -0.04 0.01 -0.10 0.10 -0.01 -0.02 -0.05 0.01 0.17 0.15 0.16 -0.18 -0.14 -0.18 0.00 0.12 0.02 -0.01 -0.06 -0.00 -0.20 -0.08 0.27 0.25 0.11 -0.29 0.03 -0.05 0.00 0.13 -0.12 -0.15 -0.19 0.16 0.17 -0.04 -0.04 -0.01 0.13 0.13 -0.02 -0.04 -0.07 0.02 0.00 -0.06 -0.02 -0.23 0.11 -0.28 0.25 -0.09 0.31 0.00 -0.01 0.12 -0.01 0.00 -0.06 0.25 -0.31 0.08 -0.22 0.29 -0.04 -0.02 0.01 -0.05 -0.16 -0.15 -0.16 0.19 0.15 0.19 -0.00 -0.01 0.12 0.03 -0.00 -0.04 -0.07 -0.02 0.07 0.04 0.02 -0.07 0.02 0.01 -0.05 -0.19 0.14 0.19 0.15 -0.14 -0.15 0.01 -0.00 -0.06 0.23 0.30 -0.04 -0.24 -0.30 0.07 -0.03 -0.00 -0.04 -0.06 0.03 -0.08 0.07 -0.02 0.08 0.00 0.08 0.00 0.07 -0.08 0.01 -0.22 0.13 -0.02 -0.29 0.20 -0.04 -0.04 -0.05 -0.03 0.30 0.17 0.18 0.04 -0.01 -0.03 0.00 -0.07 0.00 -0.02 -0.03 0.02 -0.07 -0.03 0.11 0.26 0.09 -0.22 -0.04 0.04 0.03 0.04 0.01 0.03 0.30 -0.17 -0.18 0.06 0.08 -0.01 -0.28 -0.18 0.04 -0.23 -0.14 0.02 -0.02 0.03 -0.02 0.25 -0.08 0.21 -0.06 0.02 -0.10 -0.05 -0.00 0.00 0.07 -0.02 0.00 -0.23 0.17 -0.01 -0.23 0.18 -0.05 0.07 0.02 0.02 -0.23 -0.11 -0.15 -0.21 -0.12 -0.11 0.05 -0.00 0.00 0.07 0.01 -0.02 -0.21 -0.07 0.14 -0.22 -0.04 0.17 -0.07 0.02 0.02 0.21 -0.12 -0.11 0.23 -0.11 -0.15 -0.07 -0.02 0.00 0.24 0.18 -0.05 0.23 0.17 -0.01 -0.07 0.01 -0.02 0.22 -0.04 0.17 0.21 -0.07 0.14 0.03 0.00 -0.00 -0.05 0.04 -0.01 0.26 -0.13 -0.02 0.26 -0.11 0.06 -0.05 -0.03 -0.03 0.26 0.05 0.12 0.25 0.11 0.06 0.03 -0.00 0.00 -0.05 -0.01 0.04 0.25 0.07 -0.10 0.25 0.00 -0.13 -0.05 0.03 0.03 0.25 -0.10 -0.06 0.26 -0.05 -0.12 -0.05 -0.04 0.01 0.26 0.11 -0.06 0.26 0.13 0.01 -0.05 0.01 -0.04 0.25 -0.00 0.12 0.25 -0.07 0.10 -0.00 0.01 0.00 0.02 0.03 -0.01 -0.12 -0.17 0.24 -0.14 -0.24 -0.15 -0.03 0.02 0.03 0.16 -0.34 -0.03 0.15 0.01 -0.35 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.03 -0.01 0.04 -0.03 -0.03 -0.02 -0.03 0.15 -0.01 0.35 0.16 0.34 0.03 0.02 -0.03 0.01 -0.14 0.24 0.16 -0.12 0.17 -0.24 0.00 0.00 -0.00 -0.01 -0.04 0.03 -0.03 0.02 0.03 0.00 -0.00 0.01 -0.02 -0.02 0.00 0.11 0.12 -0.17 0.09 0.19 0.11 -0.01 0.01 0.01 0.05 -0.14 -0.02 0.07 0.01 -0.13 0.00 0.00 -0.01 0.03 -0.01 0.04 -0.17 -0.15 -0.34 -0.17 0.33 -0.18 -0.01 -0.01 -0.01 0.07 -0.01 0.13 0.05 0.14 0.02 -0.02 0.02 -0.00 0.09 -0.19 -0.11 0.11 -0.12 0.17 0.03 0.01 -0.04 -0.17 -0.33 0.18 -0.17 0.15 0.34 0.00 -0.00 -0.00 -0.02 -0.03 0.01 0.13 0.14 -0.21 0.13 0.21 0.14 0.03 -0.03 -0.03 -0.18 0.36 0.03 -0.18 -0.02 0.36 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.04 0.03 0.06 0.03 -0.07 0.03 -0.03 -0.03 -0.03 0.18 -0.02 0.35 0.18 0.35 0.03 0.02 -0.03 0.01 -0.13 0.21 0.14 -0.13 0.14 -0.21 0.01 0.00 -0.01 -0.03 -0.07 0.03 -0.04 0.03 0.07 -0.00 0.00 -0.00 0.02 0.03 -0.00 -0.12 -0.13 0.19 -0.11 -0.19 -0.13 0.01 -0.01 -0.01 -0.04 0.09 0.01 -0.05 -0.01 0.09 0.00 0.00 -0.00 -0.03 0.01 -0.04 0.19 0.16 0.33 0.19 -0.33 0.16 -0.01 -0.01 -0.01 0.05 -0.01 0.09 0.04 0.09 0.01 -0.02 0.03 -0.00 0.12 -0.20 -0.13 0.12 -0.13 0.19 0.03 0.01 -0.04 -0.19 -0.33 0.16 -0.18 0.16 0.33 -0.01 -0.00 0.00 -0.01 -0.04 0.01 0.10 0.18 -0.23 0.10 0.25 0.15 -0.01 0.02 0.03 0.09 -0.27 -0.04 0.09 0.00 -0.27 -0.01 0.00 -0.00 -0.01 0.01 -0.03 0.09 0.10 0.24 0.08 -0.22 0.13 -0.01 -0.02 -0.03 0.09 -0.00 0.27 0.09 0.27 0.04 -0.01 0.04 -0.01 0.10 -0.25 -0.14 0.10 -0.17 0.22 -0.01 -0.01 0.03 0.09 0.23 -0.13 0.09 -0.10 -0.24 0.01 0.00 -0.00 0.02 0.03 -0.01 -0.13 -0.16 0.24 -0.13 -0.24 -0.16 0.02 -0.02 -0.02 -0.12 0.25 0.02 -0.12 -0.02 0.25 -0.01 0.00 -0.00 0.02 -0.01 0.03 -0.11 -0.10 -0.22 -0.11 0.22 -0.11 -0.02 -0.02 -0.02 0.12 -0.02 0.25 0.12 0.25 0.02 -0.02 0.03 -0.01 0.13 -0.24 -0.16 0.13 -0.16 0.23 -0.02 -0.01 0.03 0.11 0.22 -0.11 0.11 -0.10 -0.22 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.01 0.00 -0.02 0.03 -0.03 -0.03 -0.17 -0.16 0.43 -0.17 0.46 -0.10 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 0.01 0.03 0.03 0.03 0.03 0.03 -0.17 -0.46 0.10 -0.17 0.16 -0.43 -0.00 0.00 0.00 0.01 -0.00 0.02 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.01 -0.03 -0.03 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.03 -0.02 -0.01 0.05 -0.00 0.00 0.00 0.01 0.01 -0.03 0.01 -0.04 0.01 0.00 -0.00 0.00 -0.03 0.01 -0.04 0.17 -0.46 0.08 0.17 0.30 0.34 -0.00 -0.00 -0.00 0.01 0.04 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.02 0.01 -0.05 -0.02 0.03 0.03 -0.03 -0.01 0.04 0.17 -0.31 -0.34 0.18 0.47 -0.08 -0.00 0.00 -0.00 0.03 0.04 -0.01 -0.17 -0.30 -0.35 -0.17 -0.15 0.45 0.00 -0.00 -0.00 -0.01 -0.01 0.03 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.01 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.01 -0.03 0.03 -0.04 0.01 -0.17 0.15 -0.45 -0.17 0.30 0.35 0.00 0.00 -0.00 -0.02 0.03 0.04 -0.01 -0.04 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.04 0.07 0.08 0.04 0.03 -0.09 0.03 -0.02 -0.02 -0.14 -0.13 0.36 -0.15 0.38 -0.08 0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.09 -0.24 0.04 0.09 0.17 0.18 -0.03 -0.02 -0.02 0.15 0.38 -0.08 0.14 -0.13 0.36 0.01 -0.01 0.00 -0.04 0.03 -0.09 -0.04 0.07 0.08 0.02 0.01 -0.02 -0.09 0.16 0.18 -0.09 -0.24 0.04 0.00 0.00 -0.00 0.02 0.03 -0.01 -0.13 -0.22 -0.26 -0.13 -0.11 0.34 -0.01 0.01 0.01 0.03 0.03 -0.08 0.04 -0.10 0.02 -0.00 0.00 -0.00 -0.02 0.01 -0.02 0.12 -0.30 0.05 0.11 0.19 0.21 0.01 0.01 0.01 -0.04 -0.10 0.02 -0.03 0.03 -0.08 -0.02 0.03 -0.01 0.13 -0.11 0.34 0.13 -0.22 -0.26 0.02 0.01 -0.02 -0.11 0.19 0.21 -0.12 -0.30 0.05 -0.00 0.00 0.00 0.02 0.02 -0.01 -0.11 -0.19 -0.22 -0.11 -0.09 0.28 0.02 -0.01 -0.02 -0.09 -0.08 0.23 -0.09 0.24 -0.05 0.00 0.00 0.00 0.02 -0.01 0.02 -0.10 0.27 -0.05 -0.10 -0.17 -0.20 -0.02 -0.01 -0.02 0.09 0.24 -0.05 0.09 -0.08 0.23 -0.02 0.02 -0.01 0.11 -0.09 0.28 0.11 -0.19 -0.22 -0.02 -0.01 0.02 0.10 -0.17 -0.20 0.10 0.26 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.05 0.04 0.18 0.15 -0.44 -0.18 0.45 -0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 -0.02 -0.02 -0.00 0.05 -0.04 -0.18 -0.45 0.09 0.18 -0.15 0.44 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.02 0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.03 -0.03 0.02 0.01 -0.05 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.02 0.18 -0.44 0.09 -0.18 -0.31 -0.35 0.00 -0.00 0.00 0.01 0.03 -0.00 -0.01 0.01 -0.03 -0.00 -0.00 -0.01 0.02 -0.01 0.05 -0.02 0.03 0.03 0.00 -0.06 -0.02 -0.18 0.31 0.35 0.18 0.44 -0.09 0.00 -0.00 -0.00 -0.00 -0.01 -0.07 0.18 0.31 0.35 -0.18 -0.15 0.43 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.04 0.01 -0.02 -0.03 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.07 -0.18 0.15 -0.43 0.18 -0.31 -0.35 0.00 -0.01 -0.00 -0.02 0.03 0.04 0.02 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.07 0.11 0.13 -0.07 -0.05 0.16 -0.00 -0.04 0.04 0.14 0.12 -0.35 -0.14 0.36 -0.07 0.00 -0.00 0.00 0.00 0.03 0.01 0.09 -0.22 0.04 -0.09 -0.15 -0.17 0.00 -0.04 0.04 0.14 0.36 -0.07 -0.14 0.12 -0.35 -0.00 -0.00 -0.02 0.07 -0.05 0.16 -0.07 0.11 0.13 -0.00 0.03 0.01 0.09 -0.15 -0.17 -0.09 -0.22 0.04 0.00 -0.00 0.00 0.00 0.01 0.02 -0.06 -0.11 -0.13 0.06 0.05 -0.14 -0.00 -0.03 0.03 0.11 0.09 -0.27 -0.11 0.27 -0.05 -0.00 -0.00 0.00 -0.00 -0.05 -0.02 -0.13 0.32 -0.06 0.13 0.23 0.26 0.00 -0.03 0.03 0.11 0.27 -0.05 -0.11 0.09 -0.27 -0.00 0.01 0.02 -0.06 0.05 -0.14 0.06 -0.11 -0.13 0.00 -0.05 -0.02 -0.13 0.23 0.26 0.13 0.32 -0.06 0.00 -0.00 -0.00 -0.00 -0.01 -0.06 0.16 0.26 0.30 -0.15 -0.13 0.38 -0.00 0.01 -0.00 -0.02 -0.01 0.04 0.02 -0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.09 0.23 -0.04 0.09 0.15 0.17 0.00 0.01 -0.00 -0.02 -0.05 0.01 0.02 -0.01 0.04 0.00 -0.01 -0.06 0.15 -0.13 0.38 -0.16 0.26 0.30 -0.00 -0.03 -0.01 -0.09 0.15 0.17 0.09 0.23 -0.04 7 6 1 1 6 1 1 7 6 1 1 6 1 1 6 1 1 6 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 1 1 6 1 1 7 6 1 1 6 1 1 6 1 1 6 1 1 14.00307 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 14.00307 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 112.10005 678.73923 719.16379 719.20320 1.0 2.0E-5 6.9E-4 -2.0E-5 0.99996 0.00895 -6.9E-4 -0.00895 0.99996 asymmetric 1 0.12761 0.12044 0.12043 2.65896 2.50950 2.50936 487798.3 60.16 487.26 488.73 625.41 626.50 858.86 859.44 865.40 1144.23 1182.04 1196.70 1213.97 1214.85 1331.86 1332.36 1439.91 1444.14 1490.74 1535.29 1536.02 1609.23 1609.96 1746.52 1752.63 1752.91 1837.58 1927.65 1929.09 1945.69 1946.77 1973.32 1973.44 1974.18 1975.06 1999.31 2016.13 2140.90 2141.72 2153.46 2154.24 2154.58 2161.24 4413.57 4414.38 4415.16 4424.40 4425.28 4433.88 4486.19 4487.20 4487.81 4511.59 4513.85 4514.48 0.185793 0.192096 0.193040 0.154939 -345.072781 -345.066478 -345.065533 -345.103635 120.542 25.620 80.191 0.000 0.000 0.000 0.889 2.981 40.058 0.889 2.981 27.353 118.765 19.659 12.779 1 0.594 1.980 5.171 2 0.719 1.598 1.218 3 0.720 1.596 1.214 4 0.795 1.395 0.843 5 0.796 1.393 0.841 6 0.955 1.038 0.455 7 0.955 1.037 0.454 8 0.960 1.029 0.447 0.540929e-71 -71.266860 -164.098009 0.155494e+15 14.191712 32.677625 0.546690e-84 -84.262259 -194.021022 1 0.494787e+01 0.694418 1.598956 2 0.548748e+00 -0.260627 -0.600116 3 0.546744e+00 -0.262216 -0.603775 4 0.399371e+00 -0.398624 -0.917866 5 0.398438e+00 -0.399639 -0.920204 6 0.250928e+00 -0.600450 -1.382587 7 0.250655e+00 -0.600923 -1.383677 8 0.247872e+00 -0.605772 -1.394841 0.157149e+02 1.196313 2.754612 1 0.547306e+01 0.738231 1.699839 2 0.124238e+01 0.094254 0.217027 3 0.124090e+01 0.093736 0.215835 4 0.113992e+01 0.056874 0.130958 5 0.113934e+01 0.056652 0.130447 6 0.105943e+01 0.025073 0.057734 7 0.105931e+01 0.025023 0.057618 8 0.105807e+01 0.024514 0.056445 0.100000e+01 0.000000 0.000000 0.466512e+08 7.668863 17.658209 0.212098e+06 5.326537 12.264804 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0022 -0.0007 0.0023 -60.6970 -44.8584 -44.8555 0.0004 0.0124 0.0015 -10.5600 5.2786 5.2814 0.0004 0.0124 0.0015 -0.0003 1.2178 0.7865 -0.0006 -0.0012 -0.0020 0.0002 -1.2258 -0.7881 -0.0009 -420.6116 -320.8245 -320.7736 0.0025 0.0715 0.0006 0.0026 0.0019 0.0067 -108.7096 -108.7041 -106.9360 0.0017 0.0012 -0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -345.2585735 1.323E-9 1.795E-5 0.1857926 0.192096 -345.0664775 -345.0655333 -345.1036347 -3.5082165,1.4612368,2.0469797,-4.2817149,3.7350339,2.1517714 C01 [X(C6H12N2)] -0.0005647 0.0005197 -0.0004661 -0.890017 -0.1106794 0.0948593 -0.1109276 -0.7617892 0.0545848 0.0947094 0.0544614 -0.7443689 0.3785594 0.005293 0.0834667 0.0355179 0.2880392 -0.051933 0.0208407 -0.0757364 0.430427 -0.1480059 0.1128457 -0.0000164 0.152333 -0.0473627 0.0272562 0.0464904 -0.0008479 0.0479591 0.0160929 -0.0668147 -0.035613 -0.1210312 -0.1085156 -0.1346732 -0.0546225 -0.0956758 -0.0562167 0.3985984 -0.0273582 -0.0422968 -0.094539 0.4250214 -0.0198242 -0.0223293 -0.0413524 0.2679163 0.006195 -0.0910674 -0.0247962 -0.0543638 -0.1398405 -0.0967745 -0.0246891 -0.1540872 -0.0137819 0.0152255 0.0241301 -0.0346496 0.0169449 0.0146641 0.0837484 -0.0433008 0.1504028 -0.1765175 -0.8879136 -0.1094709 0.0974831 -0.1093192 -0.7608345 0.0558772 0.0974877 0.0560106 -0.7476366 0.3255441 0.032776 -0.0521649 0.0697498 0.3776889 0.0691517 -0.007826 0.1111732 0.3876416 0.0356777 -0.0078627 -0.0585069 -0.012972 0.0231664 0.1151025 -0.0237784 0.0583668 -0.2041848 -0.1377061 0.1292431 0.0690583 0.1173125 -0.0719939 -0.0459889 0.0134658 -0.0075386 0.061989 0.375706 -0.0828786 -0.0184274 -0.0161774 0.445703 -0.0521369 -0.0389664 -0.0296274 0.2700345 -0.1495015 0.017611 -0.1106959 -0.022949 0.0425169 0.0123902 -0.156723 0.040717 -0.0396582 0.0172018 0.0248608 0.070637 0.0362678 -0.0244708 -0.0841707 0.1256656 -0.1225905 -0.1401642 0.4008566 0.0364134 0.0312245 0.0080893 0.2828756 -0.0618043 0.0960271 -0.0416898 0.4131959 0.0065549 0.0112353 0.0929857 0.0164696 0.0187482 -0.1324841 0.0558632 -0.0740167 -0.1739071 0.0147572 0.0372226 -0.018131 0.0451426 -0.2066345 0.1178341 -0.0103136 0.0516068 0.0444713 0.3245394 0.0555297 -0.0246841 0.0198828 0.362427 0.1097657 -0.0674635 0.0651771 0.404061 0.035414 0.0573963 0.0164445 0.020827 -0.2263459 0.0222674 0.016443 0.0803485 0.0432362 -0.1377787 -0.0484251 -0.136177 0.0037419 0.0669371 0.0118115 -0.1169802 -0.0251014 -0.0744961 102.151368|-2.0327863|104.4927564|1.7611288|0.9953926|104.740408 -0.000029944 0.000031924 0.000011994 0.000027676 -0.000044799 0.000009275 -0.000013887 -0.000003265 0.000001886 -0.000015064 0.000012215 -0.000005680 0.000025134 0.000002226 0.000032029 -0.000002819 0.000010549 -0.000013749 0.000003541 -0.000008370 -0.000016654 -0.000015136 0.000034253 -0.000006680 -0.000016582 0.000026129 -0.000016713 0.000014760 -0.000022925 0.000010816 -0.000010625 -0.000016114 -0.000002123 0.000013157 -0.000005242 0.000026599 -0.000006519 -0.000012729 -0.000008005 -0.000013117 0.000001506 -0.000004386 0.000034597 -0.000039799 0.000014283 -0.000012089 0.000019421 -0.000008546 0.000011399 0.000011179 -0.000007483 -0.000021875 0.000025130 -0.000015469 0.000011182 -0.000003080 -0.000010856 0.000016211 -0.000018212 0.000009460 100.0776 AuxInfo=1/0/N:2;5;9;12;15;18;1;8;3;4;6;7;10;11;13;14;16;17;19;20/rA:20nN0C0H0H0C0H0H0N0C0H0H0C0H0H0C0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.4387,11.261,-.4475;2.1111,11.7614,-1.7913;1.2618,12.4466,-1.7032;1.7934,10.9119,-2.4043;3.5641,10.3197,-.5522;3.2446,9.4718,-1.1666;3.7871,9.941,.4504;4.4776,12.4352,-1.4721;2.8452,12.3954,.3959;3.069,12.0137,1.3973;1.9951,13.0798,.4811;4.8002,11.0315,-1.1735;5.6532,11.0155,-.4876;5.1105,10.5466,-2.1046;3.3472,12.4733,-2.4125;3.6593,11.9864,-3.342;3.1278,13.5211,-2.6411;4.0813,13.1072,-.2252;3.8609,14.1543,-.4564;4.9353,13.0884,.4594;