Gaussian 09 GINC-KIMIK2024 CBGUSER 000258592 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2357999999998 0 1 AuxInfo=1/0/N:16,17,15,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2/rA:39SOOONN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s14;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s4;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20778.inp" -scrdir="/scratch/" chk=000258592.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258592 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 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 22 12 13 10 14 11 14 15 36 12 18 19 19 20 18 22 21 22 21 38 39 11 12 23 13 24 25 15 26 16 17 27 28 29 30 31 32 33 34 20 35 21 37 1.8302 1.8184 1.431 1.4583 1.4363 1.455 1.4237 0.9852 1.4566 1.4022 1.4388 1.3343 1.4051 1.3721 1.3604 1.3812 1.371 1.3685 1.0084 1.0082 1.5548 1.5415 1.1134 1.5271 1.1128 1.133 1.529 1.1236 1.5136 1.5118 1.112 1.1109 1.0995 1.0985 1.0968 1.0993 1.0983 1.0971 1.4394 1.0875 1.4288 1.1045 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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 10 11 15 12 12 18 19 18 21 21 21 38 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 5 5 10 1 1 1 11 11 15 2 2 2 3 3 16 4 4 4 13 13 27 14 14 14 29 29 30 14 14 14 32 32 33 5 5 7 5 5 6 6 6 18 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 14 14 36 18 19 19 20 22 22 38 39 39 11 12 23 12 23 23 10 13 24 13 24 24 5 10 25 10 25 25 11 15 26 15 26 26 3 16 17 16 17 17 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 7 20 20 6 35 35 18 21 21 9 20 20 8 37 37 97.1912 111.1845 111.2983 111.1023 126.0059 127.9474 106.0448 105.9129 113.4211 118.8132 120.3456 120.765 118.8344 105.2188 108.0141 104.5839 112.6215 113.5777 112.0897 105.001 109.0401 104.0732 112.6649 112.8457 112.4929 108.3305 106.8873 109.1177 112.8646 109.738 109.7966 107.5011 108.5753 107.6982 113.3955 109.7395 109.7466 104.426 107.4802 110.2041 107.4507 110.6035 115.9909 110.417 109.8904 102.7559 112.442 111.4836 109.4227 111.0571 110.8731 111.7698 107.2862 107.2753 108.3906 112.0405 111.0608 111.5155 107.0088 106.8897 108.0847 129.7648 105.5979 124.6373 112.2109 121.4094 126.3702 110.2314 132.9663 116.8017 118.5869 118.8493 122.563 127.4773 116.8164 115.7063 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|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 12 12 12 14 14 14 10 10 10 14 14 14 11 11 11 36 36 36 18 18 18 19 19 19 12 12 19 19 12 12 18 18 20 20 19 19 22 22 18 18 22 22 21 21 38 38 39 39 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 3 3 3 10 10 10 24 24 24 1 1 1 11 11 11 26 26 26 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 5 5 7 7 6 6 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 12 12 12 13 13 13 10 10 10 14 14 14 11 11 11 14 14 14 15 15 15 12 12 12 12 12 12 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 5 10 25 11 15 26 11 12 23 3 16 17 10 13 24 2 16 17 13 27 28 1 10 25 1 10 25 7 20 7 20 6 35 6 35 5 35 18 21 5 20 8 37 9 20 7 37 8 20 8 20 3 13 24 3 13 24 3 13 24 1 5 25 1 5 25 1 5 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 21 6 21 8 9 8 9 -106.4328 15.4613 134.1359 -16.7494 106.2885 -134.9364 11.3277 -109.1788 131.269 -17.0293 -130.9611 101.7768 -9.6628 111.3015 -128.4502 16.3246 130.2773 -102.2097 -69.8725 54.7283 171.1187 -123.1477 118.6996 -4.1072 56.2791 -61.8736 175.3195 -0.0885 179.9492 -179.6181 0.4195 -179.9735 -1.0274 -0.456 178.4901 0.2792 -178.6038 0.0002 179.6941 -179.9942 -0.0383 0.0211 -179.9379 179.6264 -0.054 0.0251 179.9844 178.6022 -1.73 1.329 -179.0031 -1.011 -119.5597 111.6988 116.4125 -2.1362 -130.8776 -114.8048 126.6465 -2.095 105.9504 -135.0558 -12.2816 -9.8063 109.1874 -128.0384 -139.3581 -20.3644 102.4098 -103.0216 136.9551 13.8379 13.1363 -106.887 129.9958 142.0608 22.0375 -101.0797 60.9776 -62.1508 174.5367 -179.6119 57.2597 -66.0528 -56.4986 -179.627 57.0605 40.9144 160.0963 -78.8481 -70.9732 48.2087 169.2643 164.7188 -76.0992 44.9564 -68.1846 51.424 172.0458 46.7735 166.3821 -72.9962 169.4375 -70.9539 49.6679 -0.2756 179.9753 179.7596 0.0105 -179.6408 0.6922 0.0374 -179.6296 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|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 3.00e-01 1.00e-07 1.00e-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73665 LenC2= 12577 LenP2D= 39542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.66D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00191 0.00316 0.00386 0.00624 0.00745 0.01087 0.01211 0.01444 0.01666 0.01692 0.01703 0.01866 0.01966 0.02100 0.02108 0.02136 0.02187 0.02609 0.03797 0.03860 0.04069 0.04163 0.04552 0.04835 0.04951 0.05005 0.05452 0.05771 0.05803 0.05826 0.05856 0.05921 0.05969 0.06717 0.07135 0.07332 0.08092 0.08177 0.09221 0.10063 0.10526 0.11879 0.14013 0.14569 0.14801 0.15223 0.15782 0.15922 0.15988 0.15997 0.16004 0.16022 0.16074 0.16146 0.16206 0.16386 0.16709 0.18347 0.20017 0.20756 0.21519 0.22239 0.22803 0.23315 0.24711 0.24972 0.24997 0.25036 0.25430 0.25970 0.27290 0.28391 0.29730 0.29954 0.30842 0.31345 0.31797 0.32135 0.32319 0.32394 0.32565 0.32875 0.33259 0.33736 0.33772 0.33887 0.33935 0.34019 0.34047 0.34151 0.35234 0.35398 0.36063 0.38158 0.39115 0.39585 0.40189 0.41033 0.42077 0.43462 0.45638 0.46278 0.46325 0.46917 0.49280 0.50266 0.50941 0.51292 0.51861 0.55892 RFO step: Lambda=-7.60344107D-08. 1 2 3 0.00215781 0.00000330 0.00000000 0.00000195 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.61915 3.61293 2.76719 2.82242 2.78578 2.82164 2.75097 1.88227 2.75882 2.65632 2.66135 2.53992 2.66327 2.57235 2.58553 2.60098 2.58576 2.58490 1.92328 1.92374 2.94762 2.95771 2.08520 2.89929 2.09630 2.08279 2.91754 2.08285 2.88590 2.89748 2.10384 2.08712 2.08236 2.08429 2.08546 2.08431 2.08514 2.08549 2.68093 2.05449 2.69610 2.06700 1.62645 1.89594 1.91927 1.88074 2.15598 2.27505 1.85152 1.81802 1.94648 2.06902 2.09487 2.07613 2.11216 1.81988 1.96003 1.84600 1.95867 1.96578 1.90960 1.83170 1.92510 1.88987 1.95807 1.93141 1.92462 1.98175 1.88131 1.85356 1.99042 1.83933 1.91174 1.85498 1.94151 1.84442 1.97409 1.92257 1.92098 1.83228 1.87222 1.94412 1.91562 1.89781 1.99480 1.96215 1.94029 1.83282 1.92684 1.91194 1.88597 1.92181 1.91885 1.92114 1.90259 1.90028 1.89881 1.93296 1.92176 1.91370 1.91260 1.88239 1.89973 2.23036 1.83947 2.21336 1.97701 2.13752 2.16855 1.93871 2.31468 2.02978 2.07459 2.07251 2.13609 2.23523 2.02836 2.01960 -1.97709 0.24545 2.29303 -0.44179 1.71397 -2.48474 0.48149 -1.64338 2.55796 -0.37590 -2.41307 1.67508 0.17786 2.29030 -1.88543 0.10783 2.11501 -1.97442 -0.96753 1.20270 -3.04513 -1.88293 2.23584 0.13854 1.21445 -0.94997 -3.04727 -0.02732 3.11664 -3.13385 0.01011 -3.11345 0.01306 -0.01021 3.11630 0.00551 -3.12069 0.00132 3.13602 -3.13956 -0.00082 0.00060 -3.14062 -3.14100 -0.00007 -0.00019 3.14102 3.13718 -0.00373 0.00221 -3.13870 -0.39950 -2.49009 1.63546 1.72627 -0.36432 -2.52196 -2.39256 1.80003 -0.35760 2.06066 -2.00503 0.05115 0.01703 2.23453 -1.99248 -2.17829 0.03921 2.09539 -1.50633 2.64159 0.48372 0.52889 -1.60638 2.51894 2.69032 0.55505 -1.60282 0.92387 -1.25377 2.95457 3.01007 0.83243 -1.24242 -1.11437 2.99118 0.91633 0.98473 3.08129 -1.11043 -0.99684 1.09972 -3.09200 -3.13403 -1.03747 1.05400 -1.11201 1.00613 3.09588 0.89889 3.01703 -1.17641 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0.00033 0.00146 0.00119 0.00120 0.00279 0.00244 0.00268 -0.00267 -0.00268 -0.00262 0.00001 -0.00005 -0.00009 -0.00101 -0.00097 -0.00101 -0.00061 -0.00057 -0.00062 0.00036 0.00018 0.00005 -0.00014 -0.00048 -0.00042 -0.00014 -0.00007 0.00034 0.00028 -0.00043 -0.00028 -0.00016 0.00006 -0.00018 0.00028 -0.00017 -0.00004 0.00018 -0.00028 0.00013 0.00000 0.00003 -0.00011 -0.00185 -0.00129 -0.00153 -0.00189 -0.00134 -0.00157 -0.00180 -0.00124 -0.00148 0.00077 0.00077 0.00077 0.00091 0.00090 0.00090 0.00075 0.00075 0.00074 0.00152 0.00155 0.00141 0.00105 0.00107 0.00093 0.00119 0.00122 0.00108 -0.00009 0.00003 -0.00008 -0.00031 -0.00019 -0.00030 -0.00020 -0.00008 -0.00019 0.00141 0.00143 0.00148 0.00122 0.00125 0.00129 0.00136 0.00139 0.00143 0.00074 0.00071 0.00085 0.00074 0.00071 0.00085 0.00089 0.00086 0.00100 0.00036 0.00023 0.00018 0.00006 -0.00022 -0.00009 -0.00007 0.00007 -0.00007 -0.00032 -0.00006 0.00021 -0.00016 -0.00005 0.00006 0.00002 0.00003 0.00006 -0.00007 0.00006 0.00004 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00023 0.00006 0.00000 -0.00006 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00009 0.00000 -0.00011 0.00000 0.00009 -0.00003 -0.00003 -0.00006 -0.00001 -0.00002 -0.00006 -0.00003 0.00010 -0.00009 0.00010 0.00001 -0.00009 0.00011 -0.00004 -0.00019 -0.00056 0.00059 -0.00014 0.00004 0.00025 0.00006 -0.00016 0.00014 -0.00008 -0.00004 0.00010 -0.00024 0.00012 0.00007 0.00013 -0.00004 -0.00005 0.00023 -0.00019 -0.00020 0.00044 -0.00045 0.00020 -0.00010 -0.00006 -0.00001 0.00001 0.00008 0.00007 0.00001 0.00012 -0.00024 0.00003 0.00000 0.00007 -0.00033 -0.00011 0.00013 0.00007 0.00009 0.00015 0.00000 0.00001 -0.00001 0.00006 0.00004 -0.00010 0.00003 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00020 -0.00039 -0.00027 -0.00042 -0.00035 -0.00030 -0.00004 0.00007 0.00005 0.00241 0.00188 0.00190 0.00398 0.00340 0.00375 -0.00399 -0.00389 -0.00365 0.00017 0.00007 0.00012 -0.00254 -0.00230 -0.00235 -0.00177 -0.00153 -0.00159 0.00065 0.00039 0.00005 -0.00022 -0.00068 -0.00069 -0.00002 -0.00003 0.00025 0.00026 -0.00039 -0.00017 -0.00022 0.00010 -0.00011 0.00022 -0.00017 -0.00002 0.00008 -0.00026 0.00004 -0.00012 0.00009 -0.00007 -0.00243 -0.00156 -0.00181 -0.00241 -0.00154 -0.00180 -0.00244 -0.00157 -0.00183 0.00103 0.00092 0.00090 0.00114 0.00103 0.00101 0.00109 0.00098 0.00095 0.00184 0.00178 0.00178 0.00116 0.00110 0.00110 0.00130 0.00123 0.00124 0.00006 0.00020 0.00005 -0.00007 0.00007 -0.00008 -0.00007 0.00007 -0.00008 0.00278 0.00291 0.00293 0.00240 0.00253 0.00255 0.00251 0.00264 0.00266 0.00139 0.00119 0.00140 0.00128 0.00108 0.00129 0.00166 0.00146 0.00166 0.00038 0.00021 0.00012 -0.00005 -0.00021 -0.00006 0.00001 0.00016 3.61908 3.61261 2.76712 2.82262 2.78562 2.82159 2.75103 1.88229 2.75885 2.65638 2.66128 2.53998 2.66331 2.57237 2.58553 2.60098 2.58580 2.58491 1.92328 1.92374 2.94739 2.95776 2.08521 2.89923 2.09634 2.08280 2.91753 2.08287 2.88591 2.89754 2.10382 2.08711 2.08236 2.08429 2.08545 2.08428 2.08512 2.08545 2.68088 2.05449 2.69611 2.06701 1.62655 1.89594 1.91916 1.88074 2.15606 2.27501 1.85149 1.81795 1.94648 2.06900 2.09481 2.07610 2.11226 1.81979 1.96013 1.84601 1.95859 1.96589 1.90957 1.83151 1.92454 1.89047 1.95793 1.93144 1.92487 1.98181 1.88114 1.85370 1.99034 1.83929 1.91185 1.85474 1.94163 1.84449 1.97421 1.92253 1.92092 1.83251 1.87203 1.94392 1.91607 1.89736 1.99500 1.96206 1.94023 1.83281 1.92685 1.91203 1.88604 1.92182 1.91898 1.92090 1.90262 1.90028 1.89888 1.93263 1.92166 1.91383 1.91267 1.88248 1.89988 2.23036 1.83948 2.21335 1.97707 2.13757 2.16844 1.93873 2.31462 2.02981 2.07461 2.07250 2.13607 2.23524 2.02837 2.01958 -1.97729 0.24506 2.29276 -0.44221 1.71362 -2.48505 0.48145 -1.64331 2.55801 -0.37349 -2.41118 1.67698 0.18184 2.29370 -1.88168 0.10384 2.11113 -1.97807 -0.96736 1.20277 -3.04501 -1.88547 2.23354 0.13618 1.21267 -0.95150 -3.04886 -0.02667 3.11702 -3.13381 0.00989 -3.11413 0.01237 -0.01023 3.11627 0.00575 -3.12043 0.00094 3.13585 -3.13977 -0.00072 0.00048 -3.14039 -3.14117 -0.00009 -0.00011 3.14077 3.13722 -0.00385 0.00230 -3.13876 -0.40192 -2.49165 1.63365 1.72385 -0.36587 -2.52376 -2.39500 1.79846 -0.35943 2.06169 -2.00410 0.05205 0.01817 2.23556 -1.99147 -2.17720 0.04019 2.09634 -1.50449 2.64337 0.48550 0.53005 -1.60528 2.52004 2.69161 0.55629 -1.60158 0.92394 -1.25357 2.95462 3.01000 0.83250 -1.24250 -1.11443 2.99124 0.91625 0.98751 3.08421 -1.10750 -0.99444 1.10225 -3.08945 -3.13152 -1.03483 1.05666 -1.11062 1.00732 3.09728 0.90017 3.01811 -1.17512 3.04741 -1.11784 0.97212 -0.00699 3.14009 3.13668 0.00058 -3.13476 0.00631 -0.00012 3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.007785 0.002157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.385265e-07 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 22 12 13 10 14 11 14 15 36 12 18 19 19 20 18 22 21 22 21 38 39 11 12 23 13 24 25 15 26 16 17 27 28 29 30 31 32 33 34 20 35 21 37 1.9152 1.9119 1.4643 1.4936 1.4742 1.4931 1.4558 0.9961 1.4599 1.4057 1.4083 1.3441 1.4093 1.3612 1.3682 1.3764 1.3683 1.3679 1.0178 1.018 1.5598 1.5652 1.1034 1.5342 1.1093 1.1022 1.5439 1.1022 1.5272 1.5333 1.1133 1.1045 1.1019 1.103 1.1036 1.103 1.1034 1.1036 1.4187 1.0872 1.4267 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 10 11 15 12 12 18 19 18 21 21 21 38 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 5 5 10 1 1 1 11 11 15 2 2 2 3 3 16 4 4 4 13 13 27 14 14 14 29 29 30 14 14 14 32 32 33 5 5 7 5 5 6 6 6 18 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 14 14 36 18 19 19 20 22 22 38 39 39 11 12 23 12 23 23 10 13 24 13 24 24 5 10 25 10 25 25 11 15 26 15 26 26 3 16 17 16 17 17 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 7 20 20 6 35 35 18 21 21 9 20 20 8 37 37 93.1889 108.6293 109.9661 107.7587 123.5284 130.3505 106.0841 104.1646 111.5252 118.5461 120.0275 118.9535 121.018 104.2717 112.3015 105.7679 112.2236 112.631 109.4122 104.9484 110.2998 108.2817 112.1893 110.6615 110.2725 113.5458 107.7909 106.2011 114.0428 105.3856 109.5347 106.2823 111.2405 105.6773 113.1068 110.155 110.0639 104.9821 107.2702 111.39 109.7572 108.7363 114.2937 112.4232 111.1704 105.0128 110.3996 109.5462 108.0581 110.1115 109.9422 110.0731 109.0103 108.8783 108.7937 110.7503 110.1088 109.647 109.5839 107.8531 108.8462 127.79 105.3937 126.8161 113.2743 122.471 124.2486 111.0797 132.6216 116.2976 118.8652 118.7459 122.3889 128.069 116.2166 115.7144 -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|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 13 13 13 12 12 12 14 14 14 10 10 10 14 14 14 11 11 11 36 36 36 18 18 18 19 19 19 12 12 19 19 12 12 18 18 20 20 19 19 22 22 18 18 22 22 21 21 38 38 39 39 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 3 3 3 10 10 10 24 24 24 1 1 1 11 11 11 26 26 26 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 5 5 7 7 6 6 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 12 12 12 13 13 13 10 10 10 14 14 14 11 11 11 14 14 14 15 15 15 12 12 12 12 12 12 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 5 10 25 11 15 26 11 12 23 3 16 17 10 13 24 2 16 17 13 27 28 1 10 25 1 10 25 7 20 7 20 6 35 6 35 5 35 18 21 5 20 8 37 9 20 7 37 8 20 8 20 3 13 24 3 13 24 3 13 24 1 5 25 1 5 25 1 5 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 21 6 21 8 9 8 -113.279 14.0632 131.3811 -25.3128 98.2034 -142.3652 27.5871 -94.1587 146.5603 -21.5374 -138.2587 95.9748 10.1906 131.2243 -108.027 6.1782 121.1814 -113.126 -55.4354 68.9096 -174.4733 -107.8841 128.1042 7.9377 69.5826 -54.429 -174.5956 -1.5655 178.5702 -179.5565 0.5792 -178.3874 0.7482 -0.585 178.5506 0.3156 -178.8022 0.0759 179.6809 -179.8833 -0.0467 0.0341 -179.9441 -179.9661 -0.0039 -0.011 179.9673 179.747 -0.2138 0.1268 -179.834 -22.8895 -142.6715 93.7051 98.9078 -20.8742 -144.4976 -137.0838 103.1342 -20.4891 118.0671 -114.8795 2.9309 0.9755 128.029 -114.1606 -124.8067 2.2467 120.0572 -86.3063 151.3521 27.7152 30.3031 -92.0385 144.3246 154.1438 31.8022 -91.8346 52.9341 -71.8357 169.2844 172.4645 47.6947 -71.1852 -63.8485 171.3817 52.5018 56.4209 176.5451 -63.6228 -57.1149 63.0093 -177.1586 -179.5668 -59.4425 60.3896 -63.7136 57.6468 177.3807 51.5026 172.8629 -67.4031 174.509 -64.1306 55.6033 -0.4222 179.902 179.7118 0.0359 -179.5961 0.3647 -0.0072 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2357999999998 AuxInfo=1/0/N:16,17,15,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2/rA:39SOOONN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s14;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s4;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.543669 0.000000 3.517982 2.302359 0.000000 3.050502 5.835657 4.735877 0.000000 2.673597 3.569482 4.681129 4.693501 0.000000 4.446795 5.640017 6.495561 5.281624 2.302628 0.000000 4.486094 4.622275 6.436422 6.990980 2.512048 3.647997 0.000000 6.441582 6.848324 8.583771 8.399446 4.124502 3.785290 2.449447 0.000000 7.090475 7.932548 9.286136 8.233722 4.716578 3.125591 4.234716 2.364178 0.000000 2.713866 1.430995 2.374105 4.714166 2.498543 4.407806 4.232404 6.256843 6.991344 0.000000 2.703471 2.373461 1.436276 3.796320 3.528036 5.139157 5.612388 7.566071 8.036426 1.554816 0.000000 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4.822414 5.463380 6.189413 7.187596 5.830576 4.175323 4.334996 2.308755 3.760423 5.421789 5.777705 4.336806 3.802539 3.856349 0.000000 4.637189 2.739344 3.421037 7.432539 5.067787 7.292909 4.936765 7.308134 8.983811 3.768817 4.273462 3.881755 5.089592 2.175267 6.525958 2.865102 1.103408 5.431230 6.347132 6.804278 7.648861 6.060166 4.651597 5.115553 3.116699 5.277624 6.651031 7.078844 3.856353 3.238395 2.685327 1.802751 0.000000 4.519307 3.449624 2.762882 6.971083 5.849963 8.137309 6.181684 8.634034 10.172946 4.186837 4.011583 4.444723 4.612076 2.169503 6.140706 2.792376 1.103595 6.493030 7.018224 7.853534 8.849572 7.407667 5.210167 4.830072 3.967002 4.425730 6.551236 6.527687 3.799403 2.594953 3.143343 1.783484 1.795034 0.000000 3.594977 4.545542 5.196325 3.729759 2.193036 2.152499 4.579630 5.600042 5.267940 3.192323 3.802604 2.943764 3.652020 5.576904 3.141824 6.734528 6.243730 3.288419 1.087191 3.228643 4.616375 5.513298 2.693687 3.969355 3.942846 4.727326 2.161146 3.954518 6.554646 7.552950 7.214274 5.710988 6.692165 7.142413 0.000000 2.606528 5.851849 5.075949 0.996056 4.170136 4.959666 6.130825 7.586652 7.656308 4.497792 4.021717 3.952786 2.629796 6.069938 1.998968 7.414407 6.337326 5.253532 3.986191 5.634441 6.892783 7.204516 4.810128 4.452180 4.828260 3.034759 2.437516 2.870003 7.462622 7.810926 8.190596 5.526486 7.156917 6.830566 3.492848 0.000000 6.211697 6.334248 7.976654 8.816634 4.546240 5.195817 2.095389 2.089861 4.451372 6.284206 7.622261 5.106259 7.779926 7.197959 8.485123 8.299047 6.616195 3.252410 5.482542 3.810267 3.327044 1.093810 6.487223 8.466266 4.417259 8.509168 8.062703 9.508018 8.841173 9.076449 8.006514 6.068368 6.119377 7.537273 6.538694 8.029221 0.000000 7.248597 7.950371 9.436233 8.050003 4.801076 2.832582 4.851135 3.288380 1.017758 7.114412 8.301113 6.254753 8.215437 9.246887 7.922195 10.376589 9.461356 4.055781 4.169155 2.661162 2.073696 4.428247 6.603706 8.657260 6.554879 9.238941 7.039987 8.823563 10.380604 11.338766 10.419324 8.849801 9.413252 10.510147 4.929225 7.431354 5.352222 0.000000 8.018563 8.582848 10.233590 9.300285 5.593594 4.130339 4.794102 2.544656 1.018001 7.959439 9.268262 6.956513 9.236582 9.843526 9.174396 10.963479 9.837971 4.479846 5.357207 3.358787 2.062912 3.905520 7.582432 9.757747 6.984536 10.215052 8.373397 10.142188 11.103388 11.917399 10.861817 9.228793 9.620651 10.883523 6.280807 8.582576 4.559735 1.771992 0.000000 0.4217542 0.1679357 0.1366664 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 253 253 253 253 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73665 LenC2= 12588 LenP2D= 39461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.64D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 253 253 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1401.36555682999 -1401.36980738295 -0.004250552963 -1401.61988815115 -0.250080768198 -1401.62944067353 -0.009552522383 -1401.69637786579 -0.066937192255 -1401.70169991427 -0.005322048480 -1401.70221641554 -0.000516501266 -1401.70231795750 -0.000101541961 -1401.70232717539 -0.000009217895 -1401.70236330877 -0.000036133374 -1401.70236343934 -0.000000130579 -1401.70236384633 -0.000000406987 -1401.70236418740 -0.000000341071 -1401.70236420296 -0.000000015559 -1401.70236420491 -0.000000001950 -1401.70236420515 -0.000000000238 -1401.70236420519 -0.000000000040 -1401.70236420520 -0.000000000013 -1401.70236421 18 1.396796299577e+03 -7.390906854280e+03 2.541279389846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45431125e-01 1.77888792e-01 -7.65722796e-01 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 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003217705 -0.000696454 0.051228682 -0.006383601 -0.021870796 -0.003830016 0.024099346 -0.002374673 -0.004123358 0.004601302 0.020322197 0.017214980 -0.016724411 0.006057698 -0.009082865 -0.005712767 0.007143109 -0.003575858 0.014619324 0.002090844 -0.000298983 -0.000301155 0.001917074 -0.001121549 0.004940648 -0.000592349 0.001220837 -0.008827358 -0.001952688 -0.012304831 0.004281188 0.006953822 -0.010474643 -0.014472365 -0.005822116 -0.002325730 0.015945185 0.010912804 -0.011787860 0.004450242 -0.006803276 -0.003596534 0.010094221 0.006491809 -0.011768480 0.006930079 -0.009391705 -0.005369075 0.002603161 -0.004702746 0.013790764 -0.016648747 0.001344625 -0.002347571 -0.002658274 -0.021386084 0.007554057 0.010708494 -0.007850439 0.004342916 -0.000379180 -0.005076879 0.002051759 -0.004552342 0.002481532 -0.000969814 -0.001174208 0.007353854 0.007103711 -0.006748649 0.003592579 0.004737448 0.000163574 0.016682339 -0.011214278 -0.010746074 0.002317207 -0.009056593 0.007112365 -0.002471326 -0.003630643 -0.003699512 -0.005941591 -0.002215164 -0.002434368 0.003200646 -0.000685560 0.003225761 0.000705257 0.003030817 -0.000990560 -0.004060772 0.002791283 -0.002602774 0.003952335 -0.000754821 -0.001183883 -0.004369167 -0.001651647 0.005087903 -0.001320594 -0.001126685 -0.005359978 -0.000942374 -0.001130685 -0.004621399 -0.003010200 0.002931095 0.003147243 0.005755320 -0.002433512 0.005046644 0.007079507 -0.003122817 -0.007617369 -0.005718332 0.002001220 0.051228682 0.009047194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1401.72683788027 -1401.72688487814 -0.000046997873 -1401.72688401016 0.000000867983 -1401.72688537541 -0.000001365254 -1401.72688545626 -0.000000080849 -1401.72688549829 -0.000000042033 -1401.72688549929 -0.000000000995 -1401.72688549940 -0.000000000107 -1401.72688549940 -0.000000000009 -1401.72688550 9 1.396133222183e+03 -7.351315619918e+03 2.521925045258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.103873 -18.792227 -18.784566 -18.770332 -14.082545 -14.031616 -14.018261 -14.009955 -14.002925 -10.020445 -10.002878 -9.996739 -9.994580 -9.989842 -9.984722 -9.983169 -9.969028 -9.968082 -9.957949 -9.946372 -9.897295 -9.895224 -7.704686 -5.727782 -5.723429 -5.713991 -1.003632 -0.969900 -0.941808 -0.919015 -0.911133 -0.870682 -0.845986 -0.801963 -0.785898 -0.726316 -0.714981 -0.704193 -0.660746 -0.640554 -0.634879 -0.619822 -0.602408 -0.593917 -0.550063 -0.544654 -0.536229 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0.00122 0.07567 0.15724 1.17439 0.81419 0.77846 0.42788 0.91604 0.83210 0.82389 0.10674 0.14127 0.19209 1.17419 0.81402 0.75235 0.37629 0.92029 0.85676 0.86917 -0.02632 0.14677 0.21424 1.17442 0.81407 0.77854 0.24981 0.90072 0.84832 0.79897 0.12869 0.02291 0.11826 1.17447 0.81423 0.78299 0.47237 0.84438 0.90175 0.80637 0.19821 0.16923 0.19636 0.51473 0.21387 0.51509 0.25219 0.50268 0.14638 0.50615 0.17407 0.51738 0.30753 0.51379 0.24839 0.50828 0.25571 0.50721 0.27062 0.50676 0.26780 0.50931 0.23865 0.50668 0.26756 0.50728 0.26850 0.51389 0.22197 0.47991 0.17599 0.51525 0.23901 0.48676 0.16840 0.48629 0.17852 Mulliken charges: 1 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 S O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.202552 -0.268142 -0.278733 -0.416899 -0.123548 -0.080014 -0.045778 -0.061640 -0.608868 -0.082426 -0.061004 -0.530497 -0.500811 0.341948 -0.284619 -0.685736 -0.681974 0.158644 -0.207047 -0.097759 0.165301 -0.360362 0.271408 0.232718 0.350930 0.319781 0.175091 0.237827 0.236015 0.222170 0.225441 0.252040 0.225761 0.224225 0.264138 0.344095 0.245737 0.344842 0.335195 0.00000 1.90044155e-01 -1.23968719e-01 -9.30941965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4830 -0.3151 -2.3662 2.4355 -125.8840 -143.8354 -138.6927 -14.7192 -1.2112 -5.9960 10.2534 -7.6980 -2.5553 -14.7192 -1.2112 -5.9960 -169.1754 -94.1035 -18.3156 -32.9706 27.7060 -57.0812 -14.3428 1.7753 -11.7582 -8.5977 -6335.1576 -2831.7532 -828.8002 -172.2778 192.1257 38.1894 -120.9877 -23.4072 -49.4010 -1558.5865 -1307.4401 -563.7083 -122.4981 -59.4189 97.5318 0 -1401.7268855 6.795E-9 2.949E-5 7.6231398,-5.7233063,-1.8998335,-10.9433777,-0.9005252,-4.4578803 C01 [X(C13H17N5O3S1)] 0.1900442 -0.1239687 -0.930942 @ -0.000000202 0.000012103 -0.000023457 -0.000067332 0.000045292 0.000000359 -0.000052028 -0.000001677 0.000009500 0.000008094 0.000041343 0.000045297 0.000034060 0.000040062 0.000021155 -0.000054942 0.000020417 -0.000086615 0.000017653 0.000010704 -0.000006248 0.000007696 0.000002964 -0.000012774 -0.000015689 0.000005741 -0.000010544 0.000025004 -0.000022904 0.000006711 0.000019771 -0.000036037 -0.000007886 -0.000022198 -0.000010384 -0.000047514 0.000010436 0.000070522 0.000008431 0.000122576 -0.000035444 0.000021531 0.000005006 -0.000095102 -0.000052701 -0.000048742 0.000026155 0.000011096 0.000006052 -0.000023753 0.000030649 -0.000056007 -0.000025184 -0.000028581 0.000070921 -0.000082517 0.000064622 0.000032775 0.000004336 0.000042574 -0.000014129 0.000005809 0.000019146 -0.000012136 0.000008765 0.000004422 -0.000008293 -0.000011790 -0.000007441 -0.000002296 -0.000007700 -0.000005383 0.000004032 0.000004632 0.000008807 -0.000000187 -0.000007014 -0.000006819 -0.000001345 0.000005932 0.000008525 -0.000001861 0.000014821 -0.000001706 0.000007649 -0.000007373 0.000012597 0.000003582 -0.000007803 0.000011773 0.000000587 0.000004309 0.000009600 -0.000014930 0.000009803 -0.000011137 0.000006138 0.000007005 0.000006142 -0.000004304 0.000020091 0.000009155 -0.000013005 0.000014000 -0.000010913 -0.000009624 0.000007180 -0.000020731 0.000001166 0.000004377 0.000004384 0.000009891 -0.000007989 -0.000008550 0.000006162 -0.000003691 -0.000007477 306.2357999999998 AuxInfo=1/0/N:16,17,15,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2/rA:39SOOONN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s14;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s4;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000258592 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H17N5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2357999999998 0 1 AuxInfo=1/0/N:16,17,15,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2/rA:39SOOONN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s14;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s4;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12406.inp" -scrdir="/scratch/" chk=000258592-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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 000258592 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 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000076 0.102658 0.027649 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.070978e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2031.5305182557 262 608 262 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2357999999998 AuxInfo=1/0/N:16,17,15,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2/rA:39SOOONN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s14;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s4;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.848150 0.000000 3.408501 2.369228 0.000000 3.144835 5.945660 4.934929 0.000000 2.834269 3.536596 4.696365 4.711978 0.000000 4.705977 5.517701 6.732785 5.482659 2.299085 0.000000 4.298283 4.573139 6.111614 6.847429 2.484716 3.646590 0.000000 6.345217 6.738127 8.415848 8.357428 4.102380 3.780798 2.460298 0.000000 7.160126 7.776525 9.360036 8.342150 4.695139 3.116019 4.239844 2.362889 0.000000 2.819457 1.464332 2.406756 4.599611 2.538286 4.460292 4.280375 6.335368 7.066987 0.000000 2.766585 2.388186 1.474171 3.855431 3.714355 5.517286 5.600592 7.705389 8.339454 1.559813 0.000000 1.915173 2.516630 3.343381 4.388487 1.459903 3.718848 3.049593 5.188203 6.099127 1.565151 2.594118 0.000000 1.911882 3.672804 2.469090 2.493482 3.773481 5.431188 5.748422 7.767520 8.296361 2.567980 1.534239 2.780387 0.000000 3.971288 1.493559 1.493146 6.089875 4.603694 6.740042 5.519092 7.856985 9.046185 2.402557 2.430204 3.290203 3.610197 0.000000 2.859659 4.738842 3.795389 1.455752 4.125291 5.158628 6.418707 8.100151 8.187320 3.420100 2.568402 3.627307 1.543897 4.943372 0.000000 5.467460 2.432528 2.470483 7.313254 5.914343 7.925302 6.751764 9.008100 10.185622 3.592030 3.515893 4.708970 4.849870 1.527150 6.063490 0.000000 3.909024 2.500420 2.459922 6.541853 4.846335 7.125050 5.177315 7.618741 9.123326 3.275552 3.435667 3.487369 4.159236 1.533282 5.647361 2.570959 0.000000 3.837652 4.370252 5.819840 5.920568 1.405663 2.331771 1.361230 2.717959 3.696310 3.707170 5.008383 2.524717 5.083085 5.472515 5.482182 6.740372 5.457928 0.000000 3.572025 4.437994 5.437732 4.429896 1.408328 1.344068 3.579983 4.518672 4.361899 3.235239 4.187370 2.603286 4.114522 5.570062 3.927110 6.788546 6.045608 2.248596 0.000000 4.817357 5.468728 6.921543 6.288908 2.246614 1.409342 2.485981 2.412205 2.448949 4.665533 5.917888 3.658015 5.910018 6.680316 5.967261 7.892722 6.812547 1.418685 2.172521 0.000000 6.041718 6.599116 8.192773 7.607497 3.579776 2.597097 2.872730 1.376380 1.367870 5.960890 7.275271 4.905590 7.278018 7.815037 7.369507 8.987324 7.805867 2.416949 3.584730 1.426716 0.000000 5.566163 5.828536 7.470449 7.973185 3.620084 4.102884 1.368204 1.368326 3.605392 5.586776 6.944168 4.391128 7.066421 6.816377 7.637751 7.978501 6.422391 2.256463 4.442455 2.716842 2.359387 0.000000 3.593153 2.059130 3.283637 4.848246 2.543983 3.975534 4.498201 6.235691 6.661693 1.103442 2.230514 2.194378 3.207225 3.265342 3.613674 4.184155 4.281101 3.701580 2.831570 4.377894 5.688310 5.687234 0.000000 3.730028 2.937357 2.104692 4.068830 4.367024 5.861735 6.425839 8.387719 8.799251 2.210131 1.109316 3.477519 2.182630 3.071190 2.638322 3.766260 4.320887 5.705322 4.555944 6.449854 7.835831 7.731726 2.403893 0.000000 2.461817 2.510095 3.609291 5.332080 2.049365 4.315826 2.525624 4.912005 6.230219 2.195018 3.280316 1.102166 3.586063 3.164026 4.632447 4.567488 2.955017 2.535803 3.413195 3.894158 4.928398 3.887785 2.921798 4.241315 0.000000 2.451322 4.295245 2.516369 2.791365 4.767254 6.483956 6.547722 8.657238 9.292932 3.442391 2.175788 3.655360 1.102197 3.845789 2.183126 4.984305 4.237560 6.012625 5.183945 6.908708 8.245503 7.875966 4.187766 2.739512 4.282371 0.000000 3.161258 4.554278 4.169037 2.128208 3.549825 4.274361 5.989026 7.473183 7.367926 3.142509 2.742161 3.383379 2.195749 5.087556 1.113305 6.182148 5.899861 4.907198 3.079070 5.217444 6.631355 7.140576 3.016732 2.689152 4.472776 3.103781 0.000000 3.833418 5.214839 3.991775 2.042545 5.103249 6.062452 7.426784 9.124812 9.142251 4.031758 2.907765 4.541446 2.178169 5.282840 1.104455 6.194055 6.147127 6.487714 4.842299 6.948257 8.363336 8.663530 4.152212 2.603577 5.522571 2.468683 1.794872 0.000000 5.803348 2.644291 2.697835 7.247167 6.063446 7.883634 7.191858 9.332099 10.285064 3.616625 3.443428 4.979319 4.896981 2.168807 5.895300 1.101935 3.514462 6.996707 6.738363 8.016351 9.168837 8.417061 3.962940 3.362011 5.045066 5.111327 5.927447 5.887101 0.000000 5.905938 3.401239 2.743365 7.663602 6.756306 8.836679 7.565151 9.896257 11.138788 4.424384 4.048826 5.451132 5.211792 2.167418 6.487226 1.102961 2.824294 7.607538 7.653801 8.807134 9.913423 8.810184 5.112982 4.299106 5.286857 5.111070 6.770930 6.525981 1.795155 0.000000 6.082187 2.704488 3.430745 8.172249 6.176881 8.155081 6.664030 8.843384 10.151505 4.091625 4.361831 5.082215 5.710199 2.169549 6.930013 1.103577 2.833896 6.808249 7.131132 7.973140 8.943557 7.787129 4.599804 4.658782 4.755737 5.928011 6.946331 7.143911 1.794181 1.794067 0.000000 3.002982 2.796830 2.650516 5.850680 4.227015 6.524741 4.557943 7.016674 8.509180 3.104123 3.295772 2.861361 3.647805 2.183080 5.134307 3.517656 1.102971 4.822415 5.463380 6.189412 7.187597 5.830575 4.175323 4.334996 2.308755 3.760422 5.421788 5.777705 4.336807 3.802539 3.856349 0.000000 4.637189 2.739344 3.421037 7.432539 5.067787 7.292909 4.936765 7.308135 8.983811 3.768817 4.273461 3.881755 5.089592 2.175267 6.525957 2.865101 1.103408 5.431230 6.347131 6.804277 7.648861 6.060166 4.651598 5.115553 3.116699 5.277624 6.651031 7.078845 3.856353 3.238395 2.685327 1.802752 0.000000 4.519307 3.449625 2.762883 6.971083 5.849963 8.137309 6.181685 8.634035 10.172947 4.186838 4.011583 4.444723 4.612077 2.169503 6.140706 2.792376 1.103595 6.493031 7.018224 7.853534 8.849572 7.407667 5.210168 4.830073 3.967002 4.425730 6.551236 6.527688 3.799404 2.594952 3.143343 1.783484 1.795034 0.000000 3.594978 4.545542 5.196326 3.729759 2.193037 2.152498 4.579630 5.600042 5.267940 3.192323 3.802605 2.943765 3.652020 5.576905 3.141825 6.734528 6.243731 3.288419 1.087191 3.228643 4.616374 5.513298 2.693687 3.969356 3.942847 4.727327 2.161147 3.954518 6.554646 7.552951 7.214275 5.710988 6.692166 7.142414 0.000000 2.606528 5.851848 5.075949 0.996056 4.170136 4.959666 6.130825 7.586652 7.656307 4.497792 4.021716 3.952786 2.629795 6.069938 1.998968 7.414407 6.337326 5.253532 3.986191 5.634440 6.892783 7.204516 4.810127 4.452180 4.828259 3.034759 2.437515 2.870002 7.462622 7.810926 8.190596 5.526485 7.156917 6.830567 3.492848 0.000000 6.211697 6.334248 7.976654 8.816634 4.546240 5.195816 2.095389 2.089861 4.451372 6.284205 7.622260 5.106259 7.779925 7.197958 8.485122 8.299046 6.616195 3.252410 5.482542 3.810266 3.327045 1.093809 6.487223 8.466265 4.417258 8.509167 8.062703 9.508018 8.841173 9.076449 8.006513 6.068367 6.119377 7.537273 6.538694 8.029221 0.000000 7.248598 7.950371 9.436233 8.050003 4.801076 2.832583 4.851135 3.288379 1.017758 7.114412 8.301113 6.254753 8.215436 9.246887 7.922195 10.376588 9.461357 4.055781 4.169155 2.661163 2.073696 4.428247 6.603706 8.657260 6.554879 9.238941 7.039988 8.823563 10.380605 11.338766 10.419325 8.849801 9.413252 10.510147 4.929225 7.431354 5.352221 0.000000 8.018563 8.582848 10.233591 9.300285 5.593594 4.130340 4.794102 2.544656 1.018001 7.959439 9.268262 6.956513 9.236582 9.843526 9.174396 10.963479 9.837972 4.479846 5.357207 3.358788 2.062912 3.905521 7.582432 9.757747 6.984536 10.215052 8.373397 10.142188 11.103389 11.917399 10.861818 9.228794 9.620651 10.883524 6.280807 8.582576 4.559735 1.771991 0.000000 C13H17N5O3S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2357999999998 AuxInfo=1/0/N:16,17,15,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2/rA:39SOOONN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s1s5s10;s1s11;s2s3;s4s13;s14;s14;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s4;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4217543 0.1679357 0.1366665 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73665 LenC2= 12588 LenP2D= 39461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.64D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1401.40020378606 -1401.39650873382 0.003695052244 -1401.65551566741 -0.259006933592 -1401.65478493336 0.000730734053 -1401.72073414700 -0.065949213640 -1401.72640927925 -0.005675132246 -1401.72693030235 -0.000521023108 -1401.72702212106 -0.000091818704 -1401.72703024317 -0.000008122113 -1401.72679477974 0.000235463431 -1401.72679524777 -0.000000468027 -1401.72679541765 -0.000000169886 -1401.72679585852 -0.000000440867 -1401.72679587604 -0.000000017526 -1401.72679587792 -0.000000001878 -1401.72679587847 -0.000000000551 -1401.72679587855 -0.000000000073 -1401.72679587851 0.000000000035 -1401.72679588 18 1.396133657884e+03 -7.351316840412e+03 2.521925868393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. MDV= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629053. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.70D+02 1.43D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.99D+02 2.30D+00. 117 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 6.27D-01 5.56D-02. 117 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 5.44D-04 2.43D-03. 93 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 9.68D-08 2.34D-05. 14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.35D-12 2.95D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.99D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 578 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.410 7.928 196.819 2.612 -22.780 147.496 459.274 22.138 356.262 18.949 -67.044 287.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4027.200S 2018-02-22T01:23:35.000+01:00 -88.10381 -18.79223 -18.78457 -18.77033 -14.08255 -14.03162 -14.01826 -14.00995 -14.00292 -10.02045 -10.00287 -9.99673 -9.99458 -9.98983 -9.98471 -9.98317 -9.96903 -9.96808 -9.95793 -9.94637 -9.89730 -9.89523 -7.70464 -5.72773 -5.72338 -5.71394 -1.00364 -0.96990 -0.94181 -0.91901 -0.91113 -0.87068 -0.84598 -0.80196 -0.78589 -0.72631 -0.71498 -0.70419 -0.66074 -0.64056 -0.63487 -0.61982 -0.60241 -0.59392 -0.55006 -0.54465 -0.53623 -0.52057 -0.50973 -0.48612 -0.47016 -0.46869 -0.45894 -0.45384 -0.43478 -0.43359 -0.42226 -0.41486 -0.41091 -0.40823 -0.39700 -0.39383 -0.38497 -0.38234 -0.36569 -0.35814 -0.35226 -0.34749 -0.34151 -0.32936 -0.32743 -0.31943 -0.30977 -0.29621 -0.28566 -0.27036 -0.26727 -0.25289 -0.24102 -0.24032 -0.23585 -0.22380 -0.22115 -0.21019 -0.20624 -0.07460 -0.05114 -0.03790 -0.02240 -0.00144 0.01846 0.03835 0.04557 0.05424 0.06066 0.06967 0.08305 0.08813 0.09414 0.09657 0.10412 0.10691 0.10955 0.11553 0.12019 0.12344 0.12473 0.13045 0.13517 0.14331 0.15002 0.16444 0.16900 0.17228 0.18261 0.18529 0.19106 0.19397 0.20062 0.20589 0.20725 0.21318 0.22088 0.22771 0.23264 0.23858 0.24110 0.24902 0.25856 0.26402 0.26929 0.27842 0.28277 0.28460 0.28570 0.29484 0.30790 0.31560 0.32172 0.32290 0.32790 0.32979 0.34376 0.35086 0.35451 0.36066 0.36870 0.37081 0.37723 0.38245 0.38840 0.39154 0.39577 0.39689 0.41006 0.41509 0.41634 0.42376 0.43671 0.44663 0.45654 0.46828 0.48450 0.49873 0.50430 0.50654 0.52069 0.53203 0.53390 0.55671 0.56482 0.58002 0.59804 0.60563 0.62158 0.62480 0.63559 0.65486 0.66405 0.66885 0.67429 0.68431 0.69955 0.71587 0.72319 0.73628 0.77671 0.78199 0.80965 0.81538 0.82040 0.82723 0.83392 0.85650 0.86528 0.88203 0.91236 0.91405 0.92864 0.94404 0.95563 0.96633 0.97454 0.97979 0.98833 1.00101 1.03249 1.03667 1.04539 1.05822 1.06930 1.08214 1.08925 1.10261 1.11770 1.12145 1.14240 1.15026 1.16358 1.17470 1.18865 1.20625 1.26217 1.26996 1.30045 1.31442 1.32233 1.34769 1.38365 1.40025 1.46536 1.47125 1.53702 1.65496 1.77638 1.82877 5.14637 5.17408 5.25374 7.42962 22.34068 22.39296 22.45059 22.47549 22.48758 22.49798 22.55760 22.58051 22.60184 22.62166 22.63095 22.64167 22.69942 31.44262 31.46497 31.51164 31.53676 31.55605 41.48088 41.54632 41.57061 191.67300 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.202587 -0.268048 -0.278741 -0.416901 -0.123766 -0.079912 -0.046032 -0.061687 -0.608880 -0.082523 -0.060539 -0.530427 -0.501016 0.341718 -0.284539 -0.685851 -0.681873 0.159005 -0.206814 -0.097856 0.165360 -0.360447 0.271342 0.232738 0.350910 0.319714 0.175061 0.237813 0.236060 0.222194 0.225470 0.251982 0.225774 0.224225 0.264020 0.344081 0.245758 0.344850 0.335192 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O N N N N N C C C C C C C C C C C C C 0.202587 -0.268048 -0.278741 -0.072820 -0.123766 -0.079912 -0.046032 -0.061687 0.071162 0.188819 0.172199 -0.179517 -0.181303 0.341718 0.128335 -0.002128 0.020109 0.159005 0.057206 -0.097856 0.165360 -0.114689 0.00000 2.04948342e-01 -1.71666096e-01 -9.20023227e-01 2.64410497e+02 7.92772126e+00 1.96818630e+02 2.61162107e+00 -2.27798998e+01 1.47495918e+02 -28.4727 -13.1921 -8.9937 -0.0015 -0.0007 0.0017 9.7909 16.0184 36.9096 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.0330 13.8936 36.8363 44.7404 62.8874 107.6556 118.8821 139.5841 162.7587 179.8373 186.2022 200.9771 220.3068 238.6026 242.1988 266.4288 276.4548 289.1189 341.5508 363.8425 370.4205 386.0805 445.9665 458.5388 474.0410 477.4675 509.4080 521.2476 548.0895 551.1208 561.1442 578.6971 594.8739 618.6342 640.5129 648.0964 667.6299 688.9891 710.9119 724.6256 743.0870 758.3491 786.2953 813.6085 826.7267 849.6229 868.3658 920.9881 930.9433 931.2428 950.8575 959.7860 977.1228 983.1680 998.4830 998.8233 1022.0644 1037.0520 1058.8114 1093.5732 1129.7069 1139.0682 1148.9104 1168.3410 1190.4527 1198.6541 1209.6179 1223.2422 1243.9462 1254.4522 1255.9791 1258.7292 1280.1530 1299.2239 1312.9865 1314.1179 1325.3999 1334.5506 1356.3626 1374.6494 1379.6613 1380.9652 1391.6829 1395.7252 1425.5880 1447.7763 1454.9393 1460.2005 1464.7541 1467.8827 1480.4051 1545.2690 1578.9902 1633.6116 2932.7159 2977.3935 2996.2192 3005.4828 3052.3730 3054.7917 3070.1376 3079.9760 3098.1551 3103.9983 3110.6789 3117.2264 3168.5970 3232.9154 3473.7926 3539.4436 3694.2533 4.7753 5.5542 6.2374 4.5802 6.1176 5.4172 3.9547 5.2534 5.4046 1.1209 5.4233 6.4885 2.3412 1.4071 2.8432 4.3652 4.0071 3.6193 4.2812 3.2393 6.0613 3.2408 1.1530 3.7999 3.9790 5.4074 8.7257 1.2258 1.0548 4.2617 4.1109 5.0155 6.6300 5.0246 4.3345 4.6876 8.2219 6.7624 6.2759 6.6413 5.6496 4.1899 2.4579 2.7235 4.7378 8.3516 3.6269 1.5534 2.3229 1.5064 1.8867 2.4283 3.2715 1.4406 3.2182 4.0181 4.1623 3.0354 3.8226 2.4753 4.2756 1.9452 1.1319 1.3844 1.7948 1.6254 2.4966 2.2839 2.6421 1.5135 1.3600 2.8717 1.4405 4.7585 1.3738 3.9590 1.2881 1.3405 2.7048 1.2174 1.2975 3.0436 1.2710 1.3575 3.0934 1.0519 1.0586 2.6331 1.2432 1.0611 1.0571 8.5148 1.8795 2.6950 1.0682 1.0853 1.0352 1.0356 1.0875 1.0910 1.0851 1.0878 1.0999 1.1010 1.0999 1.1010 1.0922 1.0978 1.0652 1.0444 1.1056 0.0015 0.0006 0.0050 0.0054 0.0143 0.0370 0.0329 0.0603 0.0844 0.0214 0.1108 0.1544 0.0669 0.0472 0.0983 0.1826 0.1804 0.1783 0.2943 0.2527 0.4900 0.2846 0.1351 0.4707 0.5268 0.7263 1.3341 0.1962 0.1867 0.7626 0.7627 0.9896 1.3823 1.1330 1.0477 1.1601 2.1592 1.8914 1.8688 2.0546 1.8380 1.4197 0.8954 1.0622 1.9079 3.5520 1.6113 0.7763 1.1861 0.7697 1.0050 1.3179 1.8403 0.8205 1.8904 2.3618 2.5618 1.9234 2.5249 1.7441 3.2150 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