Gaussian 09 GINC-KIMIK2028 CBGUSER 000298375 EM64L-G09RevD.01 19-Apr-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 326.2435999999998 0 1 AuxInfo=1/0/N:13,21,26,19,20,24,25,16,17,22,23,15,9,7,14,18,11,12,6,8,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:43O1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s4s6;s3;s1s6;s5s10;s2s8;s7;s9;s11s12;s14;s14;s5;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s13;s13;s13;s15;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17430.inp" -scrdir="/scratch/" chk=000298375.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 000298375 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 16 16 14 14 14 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 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 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 2 2 2 0 0 0 0 0 0 0 0 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 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 R43 R44 R45 R46 1 2 3 3 3 4 5 5 5 6 6 6 7 8 9 9 9 10 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 10 12 4 7 9 8 11 18 33 7 8 10 13 12 14 27 28 11 15 15 29 30 31 16 17 32 19 34 20 35 22 23 21 36 21 37 38 24 39 25 40 26 41 26 42 43 1.2171 1.2102 1.3749 1.399 1.4808 1.3485 1.3864 1.4321 1.0309 1.4066 1.4451 1.4397 1.4686 1.5006 1.51 1.1227 1.1153 1.5419 1.3569 1.4669 1.1032 1.1109 1.1007 1.4015 1.4024 1.0937 1.3982 1.0882 1.397 1.0923 1.4106 1.4048 1.3984 1.0892 1.3991 1.0899 1.0891 1.3945 1.0879 1.397 1.0903 1.3998 1.0902 1.3977 1.0906 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 11 11 18 7 7 8 3 3 6 4 4 6 3 3 3 14 14 27 1 1 6 5 5 10 2 2 8 7 7 7 29 29 30 9 9 16 11 11 12 14 14 19 14 14 20 5 5 22 16 16 21 17 17 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 9 9 8 18 33 33 8 10 10 6 13 13 6 12 12 14 27 28 27 28 28 6 11 11 10 15 15 8 15 15 29 30 31 30 31 31 16 17 17 12 32 32 19 34 34 20 35 35 22 23 23 21 36 36 21 37 37 20 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43 112.3836 119.6803 127.8643 106.037 126.6775 116.8124 116.4465 106.1784 130.6697 123.1517 105.1663 124.93 129.903 110.2283 128.2257 121.545 111.1372 108.8086 108.6173 109.8303 111.9265 106.3624 125.9526 119.77 114.277 111.8426 126.4236 121.7254 122.6417 123.466 113.8921 112.2737 110.2959 112.5133 107.0667 107.7297 106.6522 120.0617 119.8498 120.0832 125.303 121.4853 113.2064 119.7883 120.5184 119.6919 119.8387 119.9679 120.193 117.3795 122.0688 120.4859 120.182 119.8448 119.9732 120.1478 119.8146 120.0376 119.9594 120.0402 120.0004 119.2727 120.6967 120.0281 119.2555 120.7167 120.0234 120.5427 119.5949 119.862 120.6293 119.4095 119.9608 119.8077 120.0575 120.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 4 4 9 9 4 4 4 7 7 7 3 3 18 18 33 33 11 11 33 33 8 8 10 10 7 7 10 10 7 7 8 8 3 3 3 6 6 6 4 4 6 6 3 3 27 27 28 28 1 1 6 6 5 5 10 10 2 2 8 8 9 9 17 17 9 9 16 16 14 14 34 34 14 14 35 35 5 5 23 23 5 5 22 22 16 16 36 36 17 17 37 37 18 18 39 39 18 18 40 40 22 22 41 41 23 23 42 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 4 7 7 7 7 9 9 9 9 9 9 8 8 11 11 11 11 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 8 6 13 6 13 14 27 28 14 27 28 6 12 10 15 10 15 22 23 22 23 3 13 3 13 4 12 4 12 1 11 1 11 29 30 31 29 30 31 2 15 2 15 16 17 16 17 16 17 5 15 5 15 12 32 12 32 11 32 11 32 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 24 39 24 39 25 40 25 40 20 38 20 38 19 38 19 38 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 43 -0.833 -177.9885 0.7862 -179.4925 177.6555 -2.6232 106.9357 -14.122 -129.5118 -69.7321 169.2102 53.8203 0.5343 -179.1033 174.8404 -6.2057 -8.1791 170.7747 146.2192 -36.7183 -30.7708 146.2916 -0.417 179.8808 179.436 -0.2661 -0.0687 179.5971 -179.9356 -0.2697 -2.1869 178.0304 177.6445 -2.1382 57.3374 176.6531 -64.3983 -123.0133 -3.6975 115.2511 0.6525 -179.1818 -178.9484 1.2173 118.4309 -62.4011 -121.1133 58.0547 -3.2098 175.9583 3.0702 -175.9401 -177.1325 3.8572 177.9426 -2.9542 -3.1991 175.9041 -179.2646 1.5674 0.5682 -178.5998 179.0233 -0.5488 -0.1427 -179.7149 -179.2401 0.9875 -0.0723 -179.8447 0.2496 -179.7335 179.8253 -0.1578 0.1814 -179.8867 179.9533 -0.1148 177.7743 -2.8107 0.6629 -179.9221 -177.911 1.3275 -0.938 178.3004 -0.1412 179.9113 179.8419 -0.1056 -0.0753 179.8723 179.993 -0.0595 0.0051 179.7712 -179.4139 0.3523 0.551 -179.6874 -178.6929 1.0687 -0.3889 179.6655 179.8456 -0.0999 0.1075 -179.9471 -179.6529 0.2926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 14359 LenP2D= 44666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.66D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00594 0.00678 0.00873 0.01176 0.01188 0.01219 0.01394 0.01490 0.01559 0.01606 0.01649 0.01723 0.01797 0.01869 0.01971 0.02036 0.02058 0.02068 0.02075 0.02092 0.02094 0.02103 0.02105 0.02106 0.02107 0.02110 0.02112 0.02117 0.02119 0.02128 0.02132 0.02465 0.03486 0.04515 0.04639 0.05035 0.06376 0.07374 0.07655 0.10150 0.13438 0.14699 0.15845 0.15972 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16019 0.16042 0.16123 0.20156 0.21937 0.21974 0.22002 0.22007 0.22168 0.22787 0.23407 0.23495 0.23877 0.24410 0.24711 0.24971 0.24995 0.24999 0.25004 0.25022 0.25318 0.27381 0.29273 0.30774 0.31698 0.31821 0.32200 0.32573 0.33337 0.33525 0.33722 0.33928 0.34516 0.34562 0.34751 0.34785 0.34803 0.34848 0.34881 0.34909 0.34952 0.35037 0.35062 0.35346 0.36695 0.37128 0.38409 0.40789 0.41390 0.41684 0.41698 0.42025 0.42438 0.44039 0.44320 0.44968 0.45364 0.45412 0.45771 0.45861 0.45996 0.46037 0.46265 0.50430 0.51402 0.52544 0.59524 0.77486 0.98235 RFO step: Lambda=-1.18443253D-06. 1 2 3 0.00226823 0.00000376 0.00000000 0.00000130 0.00000025 0.00000025 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 R43 R44 R45 R46 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 2.41879 2.41110 2.66220 2.61382 2.78664 2.57140 2.60989 2.67341 1.95436 2.67408 2.71520 2.73545 2.82924 2.81769 2.88631 2.08477 2.08685 2.88520 2.63108 2.77462 2.08979 2.07955 2.09205 2.67522 2.68071 2.06318 2.67306 2.07430 2.66765 2.07216 2.69200 2.68720 2.67038 2.07051 2.67498 2.07038 2.07046 2.66036 2.07301 2.66689 2.06279 2.67502 2.07007 2.67089 2.07041 2.06896 1.98315 2.06063 2.23800 1.80634 2.30663 1.93864 2.03790 1.85437 2.29139 2.13743 1.83227 2.16513 2.28578 1.94862 2.20448 2.12997 1.97569 1.83586 1.89687 1.93587 1.92746 1.88806 2.18909 2.08087 2.01321 1.92075 2.24337 2.11858 2.14891 2.12839 2.00588 1.94388 1.90306 1.94777 1.90147 1.87654 1.88983 2.10230 2.09710 2.08358 2.16036 2.12494 1.99720 2.10203 2.09070 2.09045 2.09753 2.08536 2.10029 2.04211 2.16131 2.07883 2.09414 2.09312 2.09592 2.09878 2.09038 2.09402 2.09030 2.09640 2.09649 2.10348 2.08400 2.09565 2.09063 2.10922 2.08229 2.10058 2.08560 2.09699 2.11262 2.07710 2.09342 2.08006 2.10141 2.10169 -0.00745 -3.09663 0.00796 -3.13156 3.09067 -0.04885 1.71798 -0.39829 -2.41693 -1.36248 2.80444 0.78580 0.00384 -3.12185 3.05343 -0.12194 -0.08136 3.02646 2.80242 -0.38605 -0.34628 2.74843 -0.00505 3.13428 3.13768 -0.00618 0.00071 3.12719 3.14130 -0.01541 -0.02532 3.11991 3.11756 -0.02039 1.01599 3.11489 -1.08143 -2.12296 -0.02406 2.06281 0.01556 -3.12988 -3.10860 0.02914 2.19481 -0.96868 -2.02950 1.09019 0.06353 -3.09996 0.01581 -3.09484 -3.12918 0.04335 -3.13529 -0.03571 -0.03086 3.06872 3.13208 0.02973 -0.00572 -3.10807 3.11767 -0.01952 -0.00219 -3.13938 -3.12251 0.01845 -0.00259 3.13838 0.00498 -3.13929 -3.14101 -0.00210 0.00458 3.14150 -3.13638 0.00054 3.11106 -0.04143 0.01403 -3.13845 -3.11104 -0.01899 -0.01725 3.07480 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-0.00022 -0.00003 0.00018 -0.00002 0.00020 0.00007 -0.00014 0.00004 -0.00018 2.41905 2.41148 2.66185 2.61407 2.78704 2.57179 2.60995 2.67345 1.95445 2.67429 2.71478 2.73541 2.82935 2.81729 2.88629 2.08473 2.08697 2.88526 2.63112 2.77466 2.08970 2.07953 2.09207 2.67519 2.68072 2.06323 2.67300 2.07429 2.66754 2.07217 2.69188 2.68719 2.67030 2.07047 2.67495 2.07034 2.07043 2.66035 2.07296 2.66685 2.06284 2.67494 2.07004 2.67084 2.07038 2.06893 1.98285 2.06074 2.23827 1.80681 2.30617 1.93883 2.03816 1.85465 2.29125 2.13728 1.83224 2.16492 2.28602 1.94820 2.20454 2.13032 1.97564 1.83532 1.89732 1.93559 1.92769 1.88824 2.18886 2.08107 2.01324 1.92120 2.24293 2.11855 2.14915 2.12823 2.00580 1.94368 1.90303 1.94747 1.90179 1.87652 1.89010 2.10265 2.09691 2.08342 2.16029 2.12472 1.99748 2.10211 2.09061 2.09047 2.09767 2.08530 2.10022 2.04250 2.16087 2.07885 2.09414 2.09313 2.09592 2.09872 2.09043 2.09403 2.09030 2.09636 2.09652 2.10344 2.08397 2.09572 2.09066 2.10911 2.08237 2.10059 2.08558 2.09701 2.11255 2.07713 2.09346 2.08010 2.10138 2.10168 -0.00476 -3.09561 0.00579 -3.13346 3.09037 -0.04888 1.72209 -0.39343 -2.41222 -1.36029 2.80737 0.78858 0.00173 -3.12295 3.05444 -0.12143 -0.08105 3.02626 2.80052 -0.38869 -0.34745 2.74652 -0.00431 3.13472 3.13894 -0.00522 0.00163 3.12714 -3.14144 -0.01593 -0.02577 3.12070 3.11770 -0.01901 1.01627 3.11542 -1.08077 -2.12233 -0.02318 2.06382 0.01388 -3.13139 -3.10916 0.02876 2.19226 -0.97106 -2.03297 1.08689 0.06026 -3.10306 0.01505 -3.09512 -3.13110 0.04191 -3.13412 -0.03482 -0.03024 3.06906 3.13257 0.03048 -0.00539 -3.10748 3.11791 -0.01917 -0.00212 -3.13919 -3.12279 0.01839 -0.00269 3.13849 0.00497 -3.13918 -3.14114 -0.00211 0.00466 3.14154 -3.13652 0.00037 3.11035 -0.04217 0.01404 -3.13848 -3.11026 -0.01802 -0.01722 3.07502 -0.00300 3.13920 3.14116 0.00017 -0.00180 3.13919 -3.13867 0.00231 0.00127 3.13712 -3.12932 0.00653 0.00528 3.13644 -3.08772 0.04344 -0.01331 3.13491 3.13406 -0.00090 0.01006 -3.13816 -3.12100 0.01396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000054 0.008328 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.713602e-06 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 R43 R44 R45 R46 1 2 3 3 3 4 5 5 5 6 6 6 7 8 9 9 9 10 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 10 12 4 7 9 8 11 18 33 7 8 10 13 12 14 27 28 11 15 15 29 30 31 16 17 32 19 34 20 35 22 23 21 36 21 37 38 24 39 25 40 26 41 26 42 43 1.28 1.2759 1.4088 1.3832 1.4746 1.3607 1.3811 1.4147 1.0342 1.4151 1.4368 1.4475 1.4972 1.4911 1.5274 1.1032 1.1043 1.5268 1.3923 1.4683 1.1059 1.1005 1.1071 1.4157 1.4186 1.0918 1.4145 1.0977 1.4117 1.0965 1.4245 1.422 1.4131 1.0957 1.4155 1.0956 1.0956 1.4078 1.097 1.4113 1.0916 1.4156 1.0954 1.4134 1.0956 1.0948 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 7 3 11 11 18 7 7 8 3 3 6 4 4 6 3 3 3 14 14 27 1 1 6 5 5 10 2 2 8 7 7 7 29 29 30 9 9 16 11 11 12 14 14 19 14 14 20 5 5 22 16 16 21 17 17 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 9 9 8 18 33 33 8 10 10 6 13 13 6 12 12 14 27 28 27 28 28 6 11 11 10 15 15 8 15 15 29 30 31 30 31 31 16 17 17 12 32 32 19 34 34 20 35 35 22 23 23 21 36 36 21 37 37 20 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43 113.6259 118.0652 128.2279 103.4954 132.16 111.0757 116.7633 106.2476 131.2868 122.4656 104.9815 124.0528 130.9655 111.6476 126.3077 122.0383 113.1988 105.187 108.6825 110.9173 110.4354 108.1778 125.4258 119.2252 115.3487 110.0508 128.5356 121.3855 123.1235 121.9476 114.9285 111.3761 109.0376 111.5992 108.9462 107.5177 108.279 120.4527 120.1551 119.3804 123.7797 121.7499 114.4311 120.4372 119.7885 119.7738 120.1798 119.4824 120.3378 117.0045 123.834 119.1081 119.9854 119.9271 120.0873 120.2512 119.7699 119.9783 119.7652 120.115 120.1198 120.5205 119.4044 120.0721 119.7842 120.8493 119.3065 120.3542 119.4962 120.1488 121.0445 119.0089 119.9439 119.1786 120.4022 120.4182 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 7 9 4 4 9 9 4 4 4 7 7 7 3 3 18 18 33 33 11 11 33 33 8 8 10 10 7 7 10 10 7 7 8 8 3 3 3 6 6 6 4 4 6 6 3 3 27 27 28 28 1 1 6 6 5 5 10 10 2 2 8 8 9 9 17 17 9 9 16 16 14 14 34 34 14 14 35 35 5 5 23 23 5 5 22 22 16 16 36 36 17 17 37 37 18 18 39 39 18 18 40 40 22 22 41 41 23 23 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 4 7 7 7 7 9 9 9 9 9 9 8 8 11 11 11 11 18 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 8 6 13 6 13 14 27 28 14 27 28 6 12 10 15 10 15 22 23 22 23 3 13 3 13 4 12 4 12 1 11 1 11 29 30 31 29 30 31 2 15 2 15 16 17 16 17 16 17 5 15 5 15 12 32 12 32 11 32 11 32 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 24 39 24 39 25 40 25 40 20 38 20 38 19 38 19 38 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 -0.4269 -177.4238 0.4563 -179.4254 177.0826 -2.7991 98.433 -22.8202 -138.4798 -78.0641 160.6828 45.0231 0.2202 -178.8689 174.9486 -6.9864 -4.6616 173.4034 160.5669 -22.119 -19.8405 157.4736 -0.2891 179.5811 179.7756 -0.3542 0.0407 179.1749 -180.0169 -0.8828 -1.4508 178.7579 178.6229 -1.1684 58.2119 178.4703 -61.9612 -121.6368 -1.3784 118.1901 0.8914 -179.3289 -178.1099 1.6698 125.7535 -55.5014 -116.2817 62.4635 3.6401 -177.6147 0.9059 -177.3211 -179.289 2.484 -179.6387 -2.046 -1.7682 175.8246 179.4549 1.7032 -0.3276 -178.0794 178.6296 -1.1182 -0.1253 -179.873 -178.9068 1.0571 -0.1482 179.8157 0.2855 -179.8679 -179.9667 -0.1202 0.2622 179.9947 -179.7014 0.0311 178.2507 -2.3736 0.8041 -179.8201 -178.2492 -1.0879 -0.9882 176.1731 -0.1712 179.86 179.9825 0.0137 -0.1017 179.8671 -179.8336 0.1352 0.0731 179.745 -179.2984 0.3734 0.3064 179.7069 -176.8989 2.5016 -0.7608 179.6068 179.5695 -0.063 0.5725 -179.7951 -178.8224 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:13,21,26,19,20,24,25,16,17,22,23,15,9,7,14,18,11,12,6,8,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:43O1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s4s6;s3;s1s6;s5s10;s2s8;s7;s9;s11s12;s14;s14;s5;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s13;s13;s13;s15;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.442404 0.000000 4.364781 4.287502 0.000000 4.660748 2.988041 1.374882 0.000000 2.672753 4.808592 5.921106 5.580246 0.000000 2.368946 3.678184 2.228301 2.292247 3.711186 0.000000 3.072332 4.660626 1.398995 2.304866 4.995837 1.406591 0.000000 3.672502 2.382278 2.175591 1.348518 4.251301 1.445095 2.280244 0.000000 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0.000000 7.026199 8.098039 3.894199 5.125860 9.196665 5.668987 4.297649 6.024730 2.759306 6.831204 8.147176 7.484591 3.812667 2.180134 8.378242 1.097671 3.442379 10.572563 2.178949 3.920467 3.441641 11.515689 11.179796 12.881630 12.585799 13.385100 3.491095 2.377668 3.132170 4.788274 3.649391 9.423795 8.976556 0.000000 6.421163 4.893333 2.884582 2.826339 7.480536 4.312937 3.847725 3.752226 2.750061 5.576534 6.220674 4.702949 4.744619 2.178499 5.855582 3.438766 1.096540 8.584320 3.924791 2.181491 3.446799 9.860293 8.663104 11.028153 9.979816 11.092716 2.840761 3.817533 4.432267 5.570544 5.327325 6.665870 7.733636 4.346008 0.000000 8.509239 9.563339 5.741416 6.795899 10.602584 7.318573 6.087553 7.643283 4.732657 8.371519 9.621176 9.003802 5.586410 3.447157 9.856665 2.178945 3.923927 11.911539 1.095668 3.441140 2.179387 12.881924 12.413029 14.195359 13.776239 14.622252 5.371289 4.731151 4.594006 6.374030 5.734637 10.865393 10.381686 2.506233 5.020450 0.000000 8.011367 7.056812 5.108822 5.280373 9.148418 6.322488 5.775140 6.013843 4.727031 7.378396 8.050349 6.864917 6.255636 3.444271 7.822014 3.918395 2.174618 10.182408 3.439949 1.095600 2.180352 11.420452 10.199574 12.531782 11.438998 12.552004 4.974761 5.595195 5.557508 6.975954 6.921903 8.580028 9.322118 5.016064 2.509508 4.347331 0.000000 8.936266 9.145386 6.203848 6.859306 10.583946 7.584985 6.674563 7.642882 5.460757 8.603397 9.583052 8.757057 6.599215 3.933579 9.628483 3.442294 3.443868 11.742363 2.179660 2.181905 1.095639 12.841347 11.985394 14.039596 13.268487 14.249612 5.932773 5.939114 5.627846 7.316803 7.087949 10.513050 10.534948 4.347147 4.351963 2.512106 2.512783 0.000000 4.246041 7.343986 8.248353 8.087999 2.623658 6.044519 7.166859 6.768545 9.669422 4.627803 3.959382 6.361915 7.509628 10.349727 4.976837 11.143293 10.460734 2.183392 11.977511 11.338600 12.069008 1.096987 3.446731 2.175542 3.913137 3.443313 10.220951 9.857125 8.277669 6.684930 8.069465 5.006671 2.354100 11.261568 10.028204 12.685985 11.599291 12.839191 0.000000 5.125706 4.349688 7.092743 6.290997 2.779720 5.217899 6.605723 5.029075 8.516274 4.418282 2.959987 3.905231 7.651970 9.033741 2.659990 10.187121 8.623810 2.192160 10.894846 9.443560 10.554780 3.450960 1.091580 3.921820 2.165937 3.439041 8.759869 9.156390 8.229441 7.317459 8.445774 1.999336 3.755329 10.668024 7.843447 11.839409 9.369247 11.278402 4.359480 0.000000 6.658443 8.796932 10.464755 10.113471 4.588157 8.254921 9.481460 8.756700 11.920269 6.883371 5.900501 8.042802 9.936015 12.571248 6.579765 13.440998 12.530535 3.447786 14.219280 13.355483 14.178965 2.168060 3.926859 1.095435 3.435966 2.182065 12.393050 12.196728 10.668299 9.135924 10.533074 6.225460 4.659424 13.635247 11.993657 14.966024 13.481489 14.897841 2.496854 5.017134 0.000000 7.236024 6.484474 9.560522 8.721835 4.662304 7.651022 9.046350 7.472364 10.986253 6.726370 5.262168 6.258330 10.027673 11.499892 5.035928 12.648864 11.036361 3.438472 13.314852 11.788187 12.913930 3.911699 2.166022 3.435046 1.095613 2.178042 11.196588 11.615961 10.619251 9.593610 10.803340 4.178739 5.487402 13.135330 10.229333 14.250816 11.621563 13.579009 5.008679 2.477236 4.345807 0.000000 7.863111 8.460349 11.026066 10.388118 5.353782 8.913997 10.272430 9.052966 12.495288 7.718949 6.405171 8.013361 11.012166 13.081465 6.613936 14.113153 12.795135 3.941430 14.825245 13.570520 14.569685 3.442344 3.449955 2.184289 2.182488 1.094846 12.823161 12.965449 11.681912 10.372831 11.713509 5.919983 5.850128 14.470479 12.096758 15.678410 13.512695 15.246516 4.348740 4.339372 2.519805 2.514618 0.000000 0.5151817 0.0803513 0.0770992 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= 270 270 271 271 271 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 14224 LenP2D= 44165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.81D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 268 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1123.20261114922 -1123.22220373249 -0.019592583270 -1123.04930540555 0.172898326935 -1121.73599355297 1.313311852583 -1121.73600424885 -0.000010695877 -1120.95713452663 0.778869722220 -1122.06913570546 -1.112001178829 -1111.08118890392 10.987946801536 -1121.08998521906 -10.008796315141 -1123.58891955523 -2.498934336168 -1123.47379036653 0.115129188698 -1123.52230804046 -0.048517673931 -1123.64430767358 -0.121999633120 -1123.65260459994 -0.008296926358 -1123.65335601469 -0.000751414752 -1123.65348906729 -0.000133052594 -1123.65350168184 -0.000012614551 -1123.65350437406 -0.000002692223 -1123.65350471491 -0.000000340855 -1123.65350494502 -0.000000230106 -1123.65350498065 -0.000000035625 -1123.65350498514 -0.000000004494 -1123.65350498647 -0.000000001332 -1123.65350498655 -0.000000000076 -1123.65350498620 0.000000000347 -1123.65350499 25 1.119186913046e+03 -6.769684446435e+03 2.450256048742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. Integral accuracy reduced to 1.0D-05 until final iterations. -6.90860829e-01 -9.38646622e-01 -1.62089015e+00 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 8 8 7 7 7 6 6 6 6 6 6 6 6 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 0.011918138 -0.049392304 -0.065693145 -0.000977798 0.053040528 0.073910323 0.001440085 -0.010323570 -0.009944347 -0.002458390 0.015525323 0.023104538 0.005555023 0.003396040 0.003226666 -0.008121754 0.006734730 0.012327233 -0.000008326 0.006244972 0.010894250 0.005652092 -0.008708924 -0.015362701 0.000237028 -0.005260194 0.012417253 0.003527301 0.046957572 0.056208372 -0.000974691 -0.018316122 -0.026645881 -0.008948958 -0.050356346 -0.065967668 -0.000398968 -0.010594553 -0.019544547 0.001359343 -0.008327575 0.006006580 0.003773264 0.016876610 0.022915671 -0.001711311 -0.003440143 0.000037385 0.005131955 0.005581978 0.004782915 -0.015413104 -0.014245110 -0.005303027 -0.007370425 -0.005118675 -0.007390185 0.001913419 0.010749743 -0.000287176 -0.006050181 0.004599662 -0.007895434 -0.001997967 -0.001253183 -0.001062774 -0.006159912 0.005224352 0.002898176 0.009914716 -0.005514250 -0.002990576 -0.000319023 0.010140301 0.003002452 0.010609277 0.004187316 0.000987605 0.010566726 -0.002953417 -0.009436469 0.001147043 0.005883073 -0.002621918 -0.002455483 0.000528866 0.000733571 -0.002621969 0.002323973 0.005599204 -0.002915964 -0.003113065 0.002324730 0.000118146 -0.000436595 -0.000116272 -0.005673035 0.001379096 0.003776235 0.000215000 -0.005824339 0.001344217 0.001796214 0.000810957 0.002046198 -0.002706960 -0.002107630 -0.002887416 0.000119588 0.003860547 -0.000358879 -0.002379376 0.002040354 -0.003129907 -0.002017502 -0.005170260 -0.001028294 -0.000946558 0.001027473 -0.001272561 0.003086232 -0.001999794 -0.000709965 0.000073945 0.003273623 0.000627116 0.004473120 0.002068961 0.000478454 0.073910323 0.016219592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1123.67255987700 -1123.67272939676 -0.000169519763 -1123.67269952878 0.000029867985 -1123.67273231847 -0.000032789692 -1123.67285656328 -0.000124244812 -1123.67285620286 0.000000360416 -1123.67284089644 0.000015306424 -1123.67286480565 -0.000023909210 -1123.67286576590 -0.000000960254 -1123.67286577213 -0.000000006222 -1123.67286577270 -0.000000000571 -1123.67286577287 -0.000000000169 -1123.67286577290 -0.000000000037 -1123.67286577 13 1.118157967402e+03 -6.722561571078e+03 2.427184317191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 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 -18.774028 -18.739436 -14.097060 -14.050803 -14.043274 -10.010771 -9.983233 -9.978178 -9.976231 -9.966325 -9.964678 -9.944973 -9.933490 -9.927679 -9.922646 -9.920759 -9.919404 -9.918871 -9.918720 -9.918382 -9.918263 -9.917276 -9.916656 -9.916369 -9.913237 -9.909972 -0.984241 -0.967889 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13253 0.85916 0.97197 0.88098 1.29707 1.04580 1.02271 0.43161 0.31903 0.28600 1.13256 0.85911 0.97902 0.87044 1.33311 1.00913 1.00975 0.43669 0.30681 0.27176 1.15934 0.83086 0.84037 0.72708 0.98864 1.02598 1.01564 0.12767 0.25942 0.21100 1.16011 0.82984 0.91296 0.85592 0.95445 0.88436 0.96294 0.07620 0.16717 0.20388 1.15907 0.83115 0.81773 0.76658 0.97894 1.07577 1.07596 0.11207 0.33427 0.33409 1.17419 0.81380 0.74143 0.50231 0.90500 0.87818 0.88695 -0.05998 0.06511 -0.01269 1.17440 0.81394 0.76520 0.30326 0.87644 0.84769 0.82891 -0.02489 0.05678 0.01076 1.17433 0.81376 0.76294 0.43227 0.87122 0.86234 0.86436 0.02905 0.12644 0.13242 1.17426 0.81414 0.73191 0.71771 0.74923 0.95111 0.96149 0.06058 0.20006 0.17829 1.17455 0.81363 0.78330 0.40322 0.92819 0.77688 0.78651 0.24542 0.15097 0.12492 1.17441 0.81394 0.76391 0.35528 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0.10163 0.23380 1.17442 0.81416 0.75763 0.51567 0.92246 0.89646 0.78325 0.06862 0.04857 0.21347 1.17442 0.81413 0.75649 0.53240 0.90807 0.91513 0.77863 -0.02470 0.15232 0.21668 1.17441 0.81419 0.75447 0.53196 0.93202 0.88825 0.78614 0.13390 0.03965 0.19677 0.50598 0.22583 0.51255 0.26588 0.50438 0.23493 0.50195 0.19870 0.50519 0.25763 0.50995 0.23117 0.47724 0.17623 0.51590 0.25527 0.51196 0.22020 0.51560 0.25405 0.51519 0.25165 0.51533 0.25127 0.51447 0.24853 0.51550 0.23820 0.51550 0.25419 0.51536 0.25388 0.51519 0.25162 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 40 41 42 43 O O N N N C C C C C C C C 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 -0.246878 -0.208386 -0.186022 -0.007854 -0.485630 0.105705 0.347512 -0.069117 -0.538780 -0.187593 0.401828 0.072231 -0.783921 0.475776 -0.500302 -0.429057 -0.364257 0.462846 -0.217263 -0.218865 -0.236513 -0.437375 -0.341596 -0.194715 -0.223556 -0.251757 0.268194 0.221570 0.260690 0.299349 0.237175 0.258886 0.346532 0.228833 0.267831 0.230357 0.233161 0.233395 0.236996 0.246302 0.230312 0.230761 0.233193 0.00000 -5.93543441e-01 -1.12951132e+00 -1.63596752e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5086 -2.8709 -4.1582 5.2734 -109.8223 -142.0677 -167.2317 9.6508 4.1452 -7.7992 29.8849 -2.3605 -27.5245 9.6508 4.1452 -7.7992 76.5191 1.2659 -67.2654 -21.3560 -6.5983 -81.0191 -29.9447 -29.3444 -19.0906 27.9780 -14167.6453 -1424.8892 -1574.3473 -193.3637 -11.4383 -382.1151 -190.3176 -159.6261 -259.0606 -2564.9874 -2840.5489 -534.0277 6.7320 -8.8466 -185.1815 0 -1123.6728658 8.438E-9 9.402E-5 22.2187199,-1.7549537,-20.4637662,7.1751042,3.081846,-5.7984885 C01 [X(C21H17N3O2)] -0.5935434 -1.1295113 -1.6359675 @ -0.000034919 -0.000125132 -0.000096177 -0.000006658 0.000178203 0.000188064 -0.000082682 0.000287890 0.000017065 -0.000147397 -0.000404345 0.000008158 0.000089775 0.000110791 0.000056473 0.000019048 0.000043567 0.000123314 0.000087443 -0.000108743 -0.000025862 0.000490440 0.000222124 -0.000132388 -0.000133496 -0.000016859 -0.000035425 -0.000099531 0.000240456 0.000184701 -0.000033132 -0.000027989 -0.000037053 -0.000089157 -0.000283310 -0.000317241 -0.000031768 -0.000062894 -0.000043417 -0.000027097 -0.000037911 0.000002018 -0.000001843 0.000035583 0.000025098 0.000000981 0.000070371 -0.000055524 -0.000091625 -0.000001570 -0.000044610 0.000025256 -0.000062630 0.000043808 0.000033999 0.000021201 0.000015571 0.000029943 -0.000031493 0.000021803 0.000023113 -0.000046458 0.000023616 0.000043175 0.000026710 0.000000057 0.000026877 -0.000012679 -0.000026179 -0.000032332 0.000042059 0.000014756 0.000006697 -0.000026455 -0.000032776 -0.000052467 -0.000029559 0.000010684 0.000022371 0.000067975 -0.000010610 -0.000038509 -0.000055077 0.000049445 0.000024613 0.000008149 0.000045377 0.000019916 0.000003021 0.000026595 -0.000022223 0.000033226 0.000034648 0.000039094 0.000014018 -0.000035158 -0.000016540 -0.000049425 -0.000043420 -0.000000017 0.000025762 0.000012891 -0.000000479 -0.000000490 -0.000012263 0.000015804 0.000008337 0.000020811 -0.000005222 -0.000029742 -0.000008544 0.000011047 -0.000024964 0.000011652 0.000004377 0.000024048 0.000018891 -0.000016565 -0.000004971 0.000019789 -0.000020307 0.000006560 0.000011693 -0.000004596 -0.000017906 -0.000017681 -0.000025406 -0.000009448 -0.000012651 326.2435999999998 AuxInfo=1/0/N:13,21,26,19,20,24,25,16,17,22,23,15,9,7,14,18,11,12,6,8,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:43O1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s4s6;s3;s1s6;s5s10;s2s8;s7;s9;s11s12;s14;s14;s5;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s13;s13;s13;s15;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000298375 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:13,21,26,19,20,24,25,16,17,22,23,15,9,7,14,18,11,12,6,8,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:43O1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s4s6;s3;s1s6;s5s10;s2s8;s7;s9;s11s12;s14;s14;s5;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s13;s13;s13;s15;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18169.inp" -scrdir="/scratch/" chk=000298375-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 000298375 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 16 16 14 14 14 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 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 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 2 2 2 0 0 0 0 0 0 0 0 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 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| 0.000494 0.000102 0.069977 0.026209 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.885235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2053.5463863055 294 692 294 90 90 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 43 43 43 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 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:13,21,26,19,20,24,25,16,17,22,23,15,9,7,14,18,11,12,6,8,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:43O1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s4s6;s3;s1s6;s5s10;s2s8;s7;s9;s11s12;s14;s14;s5;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s13;s13;s13;s15;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558101 0.000000 4.403172 4.323495 0.000000 4.739793 2.994158 1.408777 0.000000 2.631488 4.896956 5.900920 5.592046 0.000000 2.425206 3.732587 2.219802 2.314847 3.695016 0.000000 3.123345 4.712479 1.383175 2.336594 4.980859 1.415064 0.000000 3.721764 2.435225 2.175072 1.360726 4.247959 1.436824 2.281359 0.000000 5.694621 5.452363 1.474626 2.472635 7.360814 3.668346 2.571371 3.569426 0.000000 1.279968 4.280884 3.649068 3.681870 2.384195 1.447535 2.607851 2.528384 5.069304 0.000000 2.424389 3.678177 4.650112 4.230267 1.381094 2.513722 3.895962 2.877469 6.122691 1.526782 0.000000 4.282912 1.275899 3.637141 2.545104 3.835693 2.561391 3.709600 1.491056 4.965009 3.005200 2.523404 0.000000 3.285995 6.194202 2.544381 3.764162 5.669064 2.649877 1.497172 3.759270 3.135632 3.352022 4.841719 5.140313 0.000000 6.282604 6.225779 2.506359 3.395684 8.007322 4.433789 3.334402 4.408516 1.527367 5.747342 6.819142 5.754891 3.623582 0.000000 3.686341 2.401306 4.615305 3.794197 2.498376 2.874608 4.263249 2.494905 6.050705 2.546317 1.392307 1.468266 5.495667 6.794002 0.000000 6.948707 7.602694 3.639265 4.723377 8.947226 5.434328 4.172595 5.652301 2.555138 6.636446 7.855240 7.053299 3.950295 1.415666 7.993418 0.000000 6.612898 5.864772 3.068493 3.470245 7.998214 4.683817 3.920638 4.412326 2.553825 5.941874 6.793546 5.540292 4.485077 1.418570 6.611521 2.446822 0.000000 3.997959 5.508149 7.199411 6.742963 1.414706 5.028058 6.356295 5.382734 8.669017 3.781427 2.555712 4.663790 7.080287 9.296691 3.200963 10.279623 9.179354 0.000000 7.830023 8.510772 4.827108 5.793309 9.787479 6.453046 5.283418 6.667369 3.857279 7.568424 8.747257 7.994483 5.002326 2.456400 8.896024 1.414526 2.828264 11.076965 0.000000 7.526703 6.997663 4.407292 4.821570 8.921675 5.828643 5.080437 5.648911 3.852255 6.960697 7.801434 6.692339 5.428210 2.453270 7.672554 2.822798 1.411659 10.057854 2.446775 0.000000 8.093208 8.248435 5.138987 5.835308 9.776158 6.623899 5.668262 6.667203 4.365138 7.713348 8.723734 7.838886 5.653830 2.837941 8.754400 2.448618 2.451520 10.974921 1.413104 1.415539 0.000000 4.613183 6.861679 8.301535 7.969346 2.420923 6.091189 7.334302 6.615186 9.758383 4.730032 3.747145 5.994602 7.862538 10.411189 4.542728 11.304558 10.387848 1.424545 12.109693 11.252214 12.085449 0.000000 5.080178 5.207189 7.658311 6.976699 2.502740 5.626590 7.014808 5.654080 9.115380 4.599928 3.165650 4.638228 7.925700 9.683969 3.242155 10.773331 9.379876 1.422008 11.512043 10.213780 11.254290 2.454035 0.000000 6.010518 7.763919 9.606874 9.180431 3.722101 7.410907 8.690152 7.819951 11.073169 6.084105 4.983060 7.040546 9.257207 11.708955 5.573997 12.635126 11.607530 2.459303 13.407734 12.437709 13.315181 1.407799 2.831448 0.000000 6.373666 6.356160 9.060609 8.338396 3.772370 7.036099 8.424341 7.029925 10.515141 5.983462 4.562318 5.933860 9.311594 11.072654 4.580179 12.166822 10.721879 2.451012 12.875963 11.514416 12.572470 2.816160 1.411256 2.439725 0.000000 6.780000 7.552442 9.954812 9.352676 4.259085 7.829452 9.182685 8.008755 11.425248 6.624779 5.322975 7.023221 9.918929 12.020283 5.598173 13.041747 11.770017 2.846599 13.772854 12.569167 13.551398 2.449454 2.458971 1.415559 1.413372 0.000000 6.441853 5.236779 2.060088 2.475197 7.848082 4.228946 3.370393 3.772763 1.103214 5.670246 6.539670 4.996930 4.139854 2.180159 6.246667 3.260041 2.887018 9.091465 4.476348 4.209674 4.858946 10.238177 9.424578 11.510698 10.798357 11.773945 0.000000 5.812580 6.242775 2.106488 3.285267 7.719920 4.069933 2.805955 4.230602 1.104314 5.371282 6.561987 5.665989 2.928262 2.174898 6.641739 2.637941 3.464863 9.076986 4.050116 4.627641 4.863614 10.060169 9.661033 11.414490 11.067282 11.882411 1.787939 0.000000 4.040115 6.740675 2.878334 4.165412 6.398400 3.369566 2.161347 4.341620 3.108062 4.119731 5.572512 5.749370 1.105871 3.113001 6.181486 3.179900 3.957668 7.786054 4.061305 4.688788 4.736937 8.600377 8.563883 9.975872 9.946097 10.595797 4.202793 2.968618 0.000000 2.521113 6.510320 3.420401 4.456222 5.089616 2.784108 2.127757 4.128872 4.201516 2.973627 4.497861 5.341781 1.100452 4.638150 5.398109 4.923694 5.369010 6.484811 5.851875 6.224572 6.442434 7.127741 7.457751 8.525470 8.802573 9.287669 5.179007 4.013006 1.795602 0.000000 3.981875 6.730308 2.905515 4.187659 6.370300 3.356040 2.165038 4.344082 3.190562 4.086666 5.551485 5.739798 1.107067 3.907338 6.163477 4.071241 5.008043 7.782619 5.255873 6.005240 6.114394 8.495530 8.682353 9.900532 10.061228 10.620742 4.115362 2.613694 1.784815 1.789079 0.000000 4.591460 2.596658 5.626175 4.680514 2.831545 3.964753 5.347434 3.463638 7.031955 3.550053 2.174928 2.161906 6.585478 7.770749 1.091789 9.008460 7.497037 3.031986 9.883989 8.523679 9.667348 4.374439 2.668356 5.180611 3.854669 4.976899 7.138417 7.654292 7.268599 6.460505 7.238479 0.000000 2.040145 5.673595 5.974909 5.907794 1.034204 3.767986 4.875852 4.628988 7.387065 2.326281 2.001064 4.516180 5.296337 8.005196 3.327458 8.810840 8.122080 2.094910 9.644277 9.012617 9.737335 2.577924 3.376899 3.971591 4.526069 4.776230 7.988899 7.627072 6.029765 4.559264 5.968998 3.812695 0.000000 7.026199 8.098039 3.894199 5.125860 9.196665 5.668987 4.297649 6.024730 2.759306 6.831204 8.147177 7.484591 3.812667 2.180134 8.378242 1.097671 3.442379 10.572564 2.178949 3.920467 3.441641 11.515689 11.179797 12.881631 12.585799 13.385101 3.491094 2.377668 3.132171 4.788274 3.649392 9.423795 8.976556 0.000000 6.421163 4.893333 2.884581 2.826339 7.480536 4.312937 3.847725 3.752226 2.750061 5.576533 6.220675 4.702948 4.744619 2.178499 5.855581 3.438766 1.096540 8.584321 3.924792 2.181490 3.446799 9.860293 8.663104 11.028154 9.979817 11.092717 2.840760 3.817533 4.432267 5.570544 5.327325 6.665870 7.733636 4.346008 0.000000 8.509240 9.563339 5.741417 6.795899 10.602585 7.318574 6.087552 7.643284 4.732657 8.371519 9.621177 9.003802 5.586410 3.447157 9.856665 2.178946 3.923927 11.911539 1.095667 3.441140 2.179388 12.881925 12.413029 14.195360 13.776239 14.622252 5.371288 4.731151 4.594006 6.374030 5.734637 10.865393 10.381687 2.506233 5.020450 0.000000 8.011367 7.056811 5.108822 5.280373 9.148418 6.322488 5.775140 6.013843 4.727032 7.378397 8.050349 6.864917 6.255636 3.444272 7.822013 3.918395 2.174619 10.182408 3.439950 1.095600 2.180353 11.420452 10.199574 12.531783 11.438999 12.552004 4.974760 5.595195 5.557509 6.975954 6.921903 8.580028 9.322118 5.016064 2.509508 4.347331 0.000000 8.936267 9.145386 6.203849 6.859306 10.583946 7.584986 6.674564 7.642883 5.460757 8.603397 9.583053 8.757057 6.599216 3.933580 9.628484 3.442295 3.443869 11.742363 2.179660 2.181906 1.095639 12.841348 11.985395 14.039597 13.268487 14.249613 5.932773 5.939115 5.627847 7.316804 7.087950 10.513050 10.534949 4.347147 4.351963 2.512107 2.512784 0.000000 4.246041 7.343986 8.248353 8.087999 2.623658 6.044519 7.166859 6.768545 9.669422 4.627804 3.959381 6.361915 7.509629 10.349728 4.976837 11.143294 10.460734 2.183391 11.977512 11.338600 12.069008 1.096987 3.446731 2.175542 3.913137 3.443312 10.220952 9.857125 8.277669 6.684931 8.069465 5.006670 2.354100 11.261568 10.028204 12.685986 11.599291 12.839191 0.000000 5.125706 4.349688 7.092743 6.290996 2.779719 5.217899 6.605724 5.029075 8.516274 4.418282 2.959986 3.905231 7.651970 9.033741 2.659990 10.187121 8.623811 2.192160 10.894846 9.443560 10.554780 3.450959 1.091580 3.921820 2.165937 3.439041 8.759869 9.156390 8.229441 7.317459 8.445774 1.999336 3.755329 10.668024 7.843448 11.839409 9.369247 11.278403 4.359479 0.000000 6.658442 8.796931 10.464755 10.113470 4.588156 8.254920 9.481460 8.756699 11.920268 6.883371 5.900500 8.042801 9.936014 12.571248 6.579765 13.440997 12.530534 3.447785 14.219280 13.355482 14.178964 2.168059 3.926858 1.095434 3.435965 2.182064 12.393049 12.196727 10.668298 9.135924 10.533073 6.225460 4.659423 13.635246 11.993657 14.966024 13.481489 14.897841 2.496854 5.017133 0.000000 7.236024 6.484473 9.560521 8.721834 4.662303 7.651021 9.046350 7.472364 10.986253 6.726370 5.262167 6.258330 10.027673 11.499892 5.035928 12.648864 11.036361 3.438472 13.314852 11.788187 12.913930 3.911698 2.166021 3.435046 1.095613 2.178043 11.196588 11.615960 10.619250 9.593610 10.803340 4.178739 5.487401 13.135330 10.229333 14.250816 11.621563 13.579009 5.008679 2.477236 4.345807 0.000000 7.863111 8.460348 11.026066 10.388118 5.353782 8.913997 10.272430 9.052965 12.495288 7.718950 6.405171 8.013361 11.012166 13.081465 6.613936 14.113152 12.795135 3.941430 14.825245 13.570519 14.569685 3.442343 3.449954 2.184289 2.182487 1.094846 12.823161 12.965449 11.681911 10.372831 11.713508 5.919982 5.850128 14.470479 12.096758 15.678410 13.512695 15.246516 4.348740 4.339371 2.519805 2.514618 0.000000 C21H17N3O2 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 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:13,21,26,19,20,24,25,16,17,22,23,15,9,7,14,18,11,12,6,8,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:43O1O1NN2NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s4s6;s3;s1s6;s5s10;s2s8;s7;s9;s11s12;s14;s14;s5;s16;s17;s19s20;s18;s18;s22;s23;s24s25;s9;s9;s13;s13;s13;s15;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5151817 0.0803513 0.0770992 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= 18145 NPrTT= 94125 LenC2= 14224 LenP2D= 44165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.81D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1123.22921577394 -1123.23797099583 -0.008755221889 -1123.07768183316 0.160289162671 -1121.59145975908 1.486222074081 -1121.59152103258 -0.000061273495 -1120.86177033577 0.729750696807 -1121.40367123741 -0.541900901637 -1107.12531628903 14.278354948372 -1120.86092583806 -13.735609549022 -1123.46449355262 -2.603567714567 -1123.28247704680 0.182016505827 -1123.53028701860 -0.247809971806 -1123.66103607483 -0.130749056230 -1123.66943235493 -0.008396280095 -1123.67257534649 -0.003142991561 -1123.67280084838 -0.000225501891 -1123.67284809758 -0.000047249197 -1123.67285302059 -0.000004923011 -1123.67285646477 -0.000003444185 -1123.67285669182 -0.000000227052 -1123.67285673870 -0.000000046872 -1123.67285675082 -0.000000012121 -1123.67285675223 -0.000000001412 -1123.67285675266 -0.000000000436 -1123.67285675284 -0.000000000175 -1123.67285675279 0.000000000050 -1123.67285675 26 1.118158087054e+03 -6.722562145436e+03 2.427184815324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.31D+03 2.23D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 4.17D+02 2.75D+00. 129 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 2.47D+00 1.20D-01. 129 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.49D-03 3.01D-03. 107 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.01D-07 4.78D-05. 20 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 2.56D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.74D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 646 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.399 3.638 251.854 -25.757 6.323 163.054 737.393 91.261 721.332 -82.655 -24.535 305.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6495.100S 2018-04-19T05:12:59.000+02:00 -18.77402 -18.73943 -14.09705 -14.05080 -14.04327 -10.01076 -9.98323 -9.97816 -9.97622 -9.96632 -9.96468 -9.94497 -9.93350 -9.92766 -9.92264 -9.92075 -9.91940 -9.91887 -9.91872 -9.91838 -9.91826 -9.91727 -9.91666 -9.91637 -9.91323 -9.90996 -0.98424 -0.96788 -0.92943 -0.89065 -0.81070 -0.78693 -0.78407 -0.76690 -0.73829 -0.70515 -0.68853 -0.68815 -0.68408 -0.66758 -0.64792 -0.62979 -0.58942 -0.58278 -0.56354 -0.56058 -0.54481 -0.53683 -0.50562 -0.50013 -0.48548 -0.47844 -0.46294 -0.45422 -0.45133 -0.43968 -0.42374 -0.42002 -0.41317 -0.40887 -0.39697 -0.39516 -0.39334 -0.39043 -0.38807 -0.38674 -0.38201 -0.37346 -0.36853 -0.36478 -0.36086 -0.35075 -0.33958 -0.33753 -0.33308 -0.32572 -0.31939 -0.31527 -0.31269 -0.30680 -0.25854 -0.24963 -0.24582 -0.24042 -0.23804 -0.23748 -0.23500 -0.23089 -0.19351 -0.19026 -0.13184 -0.07059 -0.05487 -0.05163 -0.04915 -0.04428 -0.00032 0.00497 0.06145 0.06598 0.07043 0.07944 0.08340 0.08531 0.09251 0.09666 0.10337 0.11140 0.12027 0.12229 0.12372 0.12656 0.13073 0.13147 0.13670 0.14068 0.14719 0.15121 0.15279 0.16244 0.16394 0.16782 0.17216 0.17870 0.19104 0.19875 0.20597 0.21095 0.21596 0.21643 0.22129 0.23399 0.23569 0.24067 0.25052 0.25352 0.25784 0.25946 0.26322 0.26818 0.27284 0.27533 0.27812 0.28469 0.29114 0.29511 0.30082 0.31206 0.31732 0.32015 0.32343 0.32707 0.33286 0.33531 0.33812 0.34045 0.34763 0.35390 0.35676 0.36076 0.36181 0.36514 0.37209 0.37530 0.37961 0.38265 0.38692 0.39183 0.39414 0.39638 0.40460 0.40490 0.40738 0.41721 0.42002 0.42546 0.42758 0.43490 0.44148 0.44291 0.45510 0.45677 0.46590 0.47557 0.48314 0.48570 0.48816 0.49778 0.50229 0.51450 0.52435 0.52953 0.54550 0.54838 0.56560 0.57836 0.58185 0.59312 0.60319 0.60389 0.61406 0.61801 0.62618 0.63674 0.64086 0.64662 0.65100 0.65550 0.66444 0.67866 0.69550 0.70330 0.70715 0.73284 0.75140 0.77962 0.78179 0.80197 0.81098 0.83231 0.85776 0.86486 0.87099 0.87303 0.88974 0.89597 0.90058 0.90522 0.91797 0.93788 0.94721 0.96049 0.96881 0.98133 0.98645 0.98784 1.00993 1.02867 1.03209 1.03864 1.05335 1.07555 1.08578 1.09433 1.10385 1.10773 1.12236 1.13985 1.14348 1.16543 1.17158 1.17307 1.20635 1.22428 1.25418 1.26133 1.26628 1.29891 1.30886 1.35144 1.35932 1.43792 1.45873 1.48323 1.49307 1.53837 1.68750 1.73821 22.26344 22.29166 22.31107 22.51595 22.52103 22.52976 22.54231 22.54377 22.56811 22.58491 22.60320 22.62222 22.63117 22.63994 22.64483 22.66259 22.66545 22.71191 22.76157 22.76197 22.76802 31.44705 31.51138 31.54283 41.53792 41.57460 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 40 41 42 43 O O N N N C C C C C C C C 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 -0.246945 -0.208389 -0.186184 -0.007838 -0.485709 0.105701 0.347757 -0.069098 -0.538721 -0.187566 0.401941 0.072262 -0.783972 0.475696 -0.500406 -0.429080 -0.364113 0.462928 -0.217244 -0.218849 -0.236585 -0.437499 -0.341610 -0.194727 -0.223594 -0.251722 0.268207 0.221547 0.260675 0.299335 0.237166 0.258886 0.346546 0.228827 0.267776 0.230368 0.233159 0.233427 0.237048 0.246342 0.230309 0.230778 0.233171 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 23 24 25 26 O O N N N C C C C C C C C C C C C C C C C C C C C C -0.246945 -0.208389 -0.186184 -0.007838 -0.139162 0.105701 0.347757 -0.069098 -0.048968 -0.187566 0.401941 0.072262 0.013204 0.475696 -0.241520 -0.200253 -0.096337 0.462928 0.013124 0.014310 -0.003158 -0.200452 -0.095268 0.035582 0.007184 -0.018551 0.00000 7.07882444e-01 -1.89190245e+00 4.74491151e-01 4.43398537e+02 3.63842917e+00 2.51853719e+02 -2.57574805e+01 6.32306508e+00 1.63053550e+02 -3.9616 -1.8119 -0.0004 0.0007 0.0007 7.3749 17.6752 19.9960 29.9759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4095 19.2102 29.9680 37.4005 43.7302 79.2854 89.7036 102.4061 114.5212 139.4319 158.1596 184.5140 199.9005 207.2530 233.2396 249.2338 269.6198 295.2670 315.1130 324.7257 366.1370 403.1056 406.8440 412.0072 447.5237 465.0776 466.1089 508.5081 514.5203 557.5624 574.9074 597.5097 612.1731 617.9724 622.3927 644.5871 673.5982 691.4924 706.4514 731.0797 735.4701 742.9961 750.4140 761.4313 783.1027 809.6992 809.7758 820.2846 831.2767 849.4360 858.7947 869.5321 906.6774 910.4779 942.4136 968.2741 976.1571 982.3183 985.9807 989.5410 989.7082 1002.3516 1009.1155 1026.2457 1026.7231 1047.2236 1055.5737 1092.6219 1094.7897 1139.4555 1174.1346 1174.3653 1189.3911 1190.5444 1202.7350 1213.7366 1220.4119 1253.0565 1270.1603 1296.9731 1318.2561 1323.3211 1336.4496 1349.0011 1386.6013 1388.2054 1390.6824 1402.9008 1427.1100 1437.5440 1441.5358 1444.4829 1452.5646 1473.6868 1477.6986 1485.9790 1488.4799 1521.8553 1542.5689 1559.4527 1586.7642 1596.4689 1600.4232 1609.5372 1614.4596 1619.2168 2978.5469 3023.2160 3054.3307 3084.5126 3114.0743 3115.5856 3122.7904 3128.1436 3135.8483 3137.9543 3148.1556 3150.1419 3166.4973 3167.8527 3183.1930 3194.9895 3357.3170 5.7030 5.3434 4.0593 4.3530 6.0095 4.8119 5.4683 1.9164 1.5700 7.9699 5.2739 5.1840 5.4186 4.1796 4.8958 6.3760 5.5783 5.2520 2.3604 5.7527 7.2784 2.8327 2.8971 4.3030 11.3998 3.8627 4.7122 4.2348 3.4565 6.2686 5.6206 6.2293 6.3615 6.5646 6.0136 4.9328 5.6258 1.9606 2.1009 2.7600 5.2446 6.3700 2.1651 1.9326 1.4139 3.6284 3.6202 2.8998 1.6028 2.8940 1.2470 1.9778 1.4549 1.6920 1.9503 1.4221 2.3372 1.3894 4.8068 1.3847 5.3491 1.3272 4.1212 2.1944 2.2103 1.5000 2.3158 1.5959 1.5907 3.9634 1.0531 1.0562 1.1154 1.1611 3.3235 3.3398 4.4556 1.5440 1.6204 3.4418 1.4282 2.7198 1.4721 1.4171 6.1836 6.4967 3.8345 1.2884 6.4822 4.3711 2.6793 2.1212 1.1123 1.2803 1.1744 1.9510 2.3459 2.6453 7.5049 6.0393 7.2423 6.0369 4.5406 5.8859 6.0213 6.1936 1.0391 1.0600 1.0968 1.1032 1.0887 1.0974 1.0878 1.0866 1.0873 1.0913 1.0938 1.0961 1.1015 1.0991 1.0936 1.0919 1.0743 0.0010 0.0012 0.0021 0.0036 0.0068 0.0178 0.0259 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