Gaussian 09 GINC-KIMIK2072 CBGUSER 000284818 EM64L-G09RevD.01 29-Mar-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 363.69259999999974 0 1 AuxInfo=1/0/N:16,18,27,25,24,23,22,19,14,17,12,20,11,21,15,13,8,9,10,26,1,5,6,7,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,26.1/rA:44ClOO1NNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s5s8;s4s6s8;s9;s7s8;s6s11;s11;s5;s12;s13;s4;s14;s1s17s19;s15;s15;s21;s22;s23s24;s2s3s21;s2;s5;s14;s16;s16;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22144.inp" -scrdir="/scratch/" chk=000284818.chk nprocshared=4 mem=3GB #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 000284818 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 35 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 2 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 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 R47 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 11 11 12 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 27 27 27 20 26 27 26 7 10 18 9 15 28 10 13 12 9 10 12 11 13 14 16 17 19 29 21 22 30 31 32 20 33 34 35 36 20 37 23 26 24 38 25 39 25 40 41 42 43 44 1.7259 1.3761 1.4551 1.2221 1.3777 1.3942 1.4689 1.4266 1.3986 1.0444 1.3571 1.3668 1.3506 1.393 1.4606 1.4577 1.4267 1.4452 1.4389 1.4754 1.4459 1.3652 1.0928 1.4238 1.4215 1.101 1.1029 1.103 1.3612 1.0927 1.1061 1.1058 1.1076 1.4316 1.0896 1.4133 1.464 1.3837 1.0906 1.3846 1.0957 1.4092 1.0925 1.0873 1.0951 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 26 7 7 10 9 9 15 10 4 9 9 10 5 5 8 4 4 6 9 9 13 7 7 8 6 6 11 11 11 19 5 5 21 12 12 12 30 30 31 13 13 20 4 4 4 34 34 35 14 14 20 1 1 17 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24 2 2 3 2 2 2 42 42 43 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 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 27 27 27 27 27 27 27 10 18 18 15 28 28 13 12 10 12 12 8 11 11 6 8 8 13 14 14 8 16 16 11 17 17 19 29 29 21 22 22 30 31 32 31 32 32 20 33 33 34 35 36 35 36 36 20 37 37 17 19 19 23 26 26 24 38 38 25 39 39 25 40 40 24 41 41 3 21 21 42 43 44 43 44 44 116.1953 111.1386 121.1231 127.737 124.7741 116.6889 118.4618 115.2032 108.4385 117.396 138.0202 104.5199 122.1724 119.1628 118.632 128.0314 106.0675 125.8797 119.0233 122.7841 118.1839 109.8081 122.2442 127.9167 123.8226 116.8624 119.3135 121.5938 118.6433 119.7622 119.5227 121.2962 119.1497 111.5246 111.4947 111.8135 107.5042 107.4563 106.7869 119.0345 118.06 122.9054 110.5658 110.6331 109.7117 108.1631 108.8627 108.8555 119.0826 121.7984 119.119 119.8904 117.3232 122.7862 119.0417 121.1099 119.8418 120.1877 119.7396 120.0707 121.1708 118.3578 120.4713 120.8826 119.7859 119.3312 119.5532 120.6167 119.8285 120.3955 111.9156 127.6884 109.9658 102.325 109.1781 112.1404 110.7163 112.1748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 26 26 26 10 18 7 7 18 18 7 7 7 10 10 10 15 15 28 28 9 9 28 28 13 13 10 10 4 4 10 10 12 12 9 9 12 12 9 9 10 10 5 5 8 8 9 9 14 14 9 9 13 13 7 7 7 8 8 8 6 6 11 11 11 11 29 29 5 5 22 22 5 5 21 21 13 13 33 33 14 14 37 37 15 15 26 26 15 15 23 23 15 15 38 38 21 21 39 39 22 22 40 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 27 27 27 7 7 10 10 10 10 18 18 18 18 18 18 9 9 9 9 15 15 15 15 10 10 13 13 12 12 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 25 3 21 42 43 44 12 12 6 8 6 8 34 35 36 34 35 36 8 11 8 11 21 22 21 22 4 8 11 17 8 16 5 11 5 11 4 6 4 6 7 16 7 16 13 14 13 14 6 17 6 17 19 29 19 29 30 31 32 30 31 32 20 33 20 33 20 37 20 37 23 26 23 26 24 38 24 38 1 19 1 19 1 17 1 17 25 39 25 39 2 3 2 3 25 40 25 40 24 41 24 41 23 41 23 41 0.6727 -179.1135 -54.3629 -173.6913 67.2941 0.4966 -179.8835 177.0071 -1.3737 -2.5815 179.0378 -54.5088 65.2952 -174.59 125.0429 -115.1531 4.9617 -56.3104 125.8042 126.9033 -50.9821 173.3577 -8.6971 -9.9084 168.0368 -177.0869 0.9927 -1.514 178.932 0.6151 -177.5074 179.9936 -2.1102 -3.4589 174.4373 179.2531 0.8272 1.6379 -176.7881 -178.2455 -0.2584 -1.4117 176.5754 179.6164 -1.4788 1.6556 -179.4395 0.2459 179.7895 -178.7096 0.8341 -179.6561 0.0426 -0.7426 178.9562 138.358 -101.4558 18.0136 -39.4028 80.7834 -159.7472 179.2102 -0.8475 -0.3649 179.5775 0.1651 -179.9119 -179.5303 0.3927 179.3001 0.2323 1.3105 -177.7572 -178.8905 0.591 -0.9378 178.5437 179.9127 -0.2356 -0.0267 179.825 -179.7995 0.3453 0.2754 -179.5798 -0.6453 179.5138 178.4345 -1.4064 -173.9546 6.2784 6.985 -172.782 -0.1251 179.6863 -179.6049 0.2066 -0.4139 -179.949 179.4236 -0.1114 0.8098 -179.6515 -179.0025 0.5362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 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 44 44 44 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= 20100 NPrTT= 102995 LenC2= 16797 LenP2D= 52092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.18D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00689 0.00929 0.01046 0.01271 0.01358 0.01450 0.01551 0.01580 0.01593 0.01624 0.01675 0.01685 0.01749 0.01767 0.01785 0.01901 0.01916 0.01947 0.01983 0.02006 0.02012 0.02029 0.02065 0.02095 0.02121 0.02127 0.02146 0.02197 0.02206 0.02338 0.03309 0.04245 0.05111 0.06278 0.07347 0.07375 0.07591 0.07691 0.10145 0.10629 0.14141 0.15657 0.15975 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16008 0.16009 0.16020 0.16035 0.16054 0.16061 0.16200 0.16463 0.20446 0.21462 0.22043 0.22499 0.22611 0.24039 0.24105 0.24588 0.24695 0.24867 0.24969 0.24974 0.24985 0.24991 0.25016 0.25060 0.25109 0.25575 0.28691 0.29080 0.31638 0.32870 0.33019 0.33048 0.33362 0.33377 0.33578 0.34154 0.34216 0.34259 0.34361 0.34471 0.34502 0.34529 0.34546 0.34789 0.34820 0.35036 0.35132 0.35904 0.35978 0.36614 0.36700 0.37467 0.37691 0.37960 0.39252 0.40110 0.40504 0.40651 0.40943 0.42120 0.43232 0.44552 0.44883 0.45684 0.46342 0.46810 0.47579 0.48208 0.49395 0.50396 0.51276 0.52271 0.52894 0.53655 0.75914 0.88660 RFO step: Lambda=-2.19418570D-07. 1 2 3 0.00158602 0.00000107 0.00000000 0.00000070 0.00000007 0.00000007 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 R47 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 A77 A78 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 3.44615 2.62772 2.80085 2.40982 2.65032 2.61905 2.75614 2.67517 2.63973 1.96377 2.54260 2.60911 2.57162 2.67305 2.74834 2.74566 2.72913 2.76411 2.71365 2.83889 2.71318 2.63390 2.06860 2.72980 2.69736 2.08831 2.08645 2.08303 2.62117 2.06464 2.08470 2.08565 2.08100 2.69861 2.06586 2.69117 2.78474 2.65152 2.06638 2.65083 2.06618 2.68502 2.07090 2.06752 2.08372 2.07636 2.08398 2.01978 1.94529 2.10906 2.22795 2.21626 2.08184 1.98248 1.99655 1.86717 2.04465 2.40278 1.83324 2.15882 2.07527 2.04820 2.19139 1.85465 2.23583 2.08641 2.13093 2.06567 1.92365 2.08047 2.27743 2.15402 2.04898 2.08016 2.12212 2.08407 2.07691 2.09091 2.12576 2.06580 1.93889 1.95776 1.90470 1.86948 1.89774 1.89377 2.08670 2.05866 2.13782 1.92623 1.93118 1.87746 1.90149 1.91465 1.91275 2.07349 2.11433 2.09532 2.08739 2.05797 2.13778 2.08629 2.09654 2.09997 2.10737 2.08025 2.09545 2.11662 2.05847 2.10806 2.11222 2.07834 2.09260 2.07754 2.10284 2.10269 2.11200 1.98513 2.18601 1.92418 1.82553 1.92518 1.94159 1.90529 1.94124 0.00544 -3.12638 -1.04597 -3.13477 1.05952 0.02091 3.12039 3.05434 -0.03588 -0.04159 -3.13181 -0.98036 1.12563 -3.06868 2.11173 -2.06546 0.02341 -1.00287 2.18569 2.22135 -0.87328 3.05355 -0.12923 -0.16667 2.93373 -3.07259 0.00631 -0.02806 3.12146 0.00331 -3.08329 -3.13028 -0.03497 -0.07868 3.01663 3.11450 0.02603 0.03562 -3.05285 -3.08308 -0.00462 -0.02439 3.05407 3.11359 -0.04880 0.01598 3.13678 0.01773 -3.13193 -3.10384 0.02968 3.13364 -0.02254 -0.02851 3.09850 2.21311 -1.97829 0.12088 -0.86061 1.23118 -2.95283 3.12386 -0.01696 -0.01014 3.13222 0.00726 3.13957 -3.11981 0.01251 3.13498 0.02337 0.03316 -3.07845 -3.12649 -0.00097 -0.02551 3.10001 3.13978 -0.01199 -0.00261 3.12880 -3.13783 0.01378 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0.00007 -0.00021 0.00006 -0.00001 0.00047 -0.00007 -0.00010 0.00006 0.00011 0.00001 0.00033 -0.00019 0.00017 -0.00004 0.00011 0.00004 -0.00009 0.00003 -0.00016 -0.00026 0.00004 0.00002 0.00006 -0.00003 0.00005 0.00000 0.00009 0.00003 -0.00004 0.00001 -0.00004 0.00001 -0.00005 0.00002 -0.00001 0.00001 -0.00009 -0.00005 0.00005 -0.00034 -0.00005 0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 0.00005 0.00003 -0.00005 -0.00051 0.00029 0.00029 0.00004 -0.00008 -0.00004 0.00004 0.00007 -0.00013 0.00005 0.00009 0.00009 -0.00008 -0.00002 0.00006 -0.00009 0.00003 0.00007 0.00000 -0.00006 -0.00012 0.00010 0.00003 -0.00002 -0.00020 0.00022 -0.00004 0.00011 -0.00004 0.00001 -0.00026 0.00005 0.00005 0.00016 0.00000 -0.00016 0.00020 -0.00005 0.00010 -0.00008 -0.00004 0.00003 -0.00007 0.00006 -0.00012 -0.00003 0.00015 -0.00022 -0.00001 0.00023 0.00001 -0.00021 0.00021 -0.00001 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00007 -0.00011 0.00003 -0.00003 -0.00003 0.00006 -0.00026 0.00013 0.00013 0.00008 -0.00002 0.00005 0.00000 -0.00007 -0.00004 -0.00016 -0.00056 0.00037 0.00034 0.00037 -0.00077 -0.00011 0.00074 0.00092 0.00001 0.00019 -0.00143 -0.00138 -0.00138 -0.00064 -0.00059 -0.00059 -0.00156 -0.00171 -0.00269 -0.00284 -0.00012 0.00068 0.00096 0.00176 -0.00034 -0.00056 0.00038 0.00019 0.00030 0.00003 0.00006 0.00020 0.00119 0.00133 0.00010 0.00028 -0.00069 -0.00051 -0.00079 -0.00048 0.00024 0.00056 -0.00021 -0.00012 -0.00035 -0.00026 0.00005 0.00025 -0.00004 0.00016 -0.00012 0.00000 -0.00003 0.00009 0.00225 0.00214 0.00202 0.00191 0.00180 0.00168 0.00003 0.00012 -0.00015 -0.00006 -0.00011 -0.00009 -0.00023 -0.00021 0.00038 0.00001 -0.00039 -0.00077 -0.00047 -0.00044 0.00032 0.00035 -0.00007 0.00001 -0.00016 -0.00008 0.00020 0.00012 0.00018 0.00010 0.00017 0.00009 0.00054 0.00046 -0.00074 -0.00116 -0.00111 -0.00153 -0.00002 0.00004 -0.00005 0.00001 0.00014 -0.00005 0.00022 0.00003 -0.00021 -0.00003 -0.00028 -0.00009 3.44614 2.62819 2.80079 2.40973 2.65038 2.61916 2.75614 2.67549 2.63954 1.96394 2.54255 2.60923 2.57166 2.67296 2.74837 2.74550 2.72887 2.76414 2.71367 2.83895 2.71315 2.63395 2.06859 2.72989 2.69739 2.08827 2.08646 2.08299 2.62118 2.06459 2.08472 2.08564 2.08100 2.69852 2.06581 2.69122 2.78440 2.65148 2.06640 2.65080 2.06615 2.68501 2.07090 2.06750 2.08368 2.07636 2.08395 2.01977 1.94534 2.10909 2.22789 2.21575 2.08214 1.98278 1.99659 1.86709 2.04461 2.40281 1.83331 2.15869 2.07531 2.04829 2.19148 1.85457 2.23581 2.08647 2.13084 2.06570 1.92373 2.08048 2.27737 2.15389 2.04908 2.08019 2.12211 2.08386 2.07713 2.09087 2.12587 2.06576 1.93890 1.95750 1.90475 1.86953 1.89790 1.89377 2.08654 2.05886 2.13778 1.92633 1.93110 1.87742 1.90152 1.91458 1.91281 2.07337 2.11430 2.09548 2.08717 2.05796 2.13801 2.08630 2.09633 2.10018 2.10736 2.08032 2.09540 2.11662 2.05847 2.10805 2.11230 2.07824 2.09263 2.07752 2.10281 2.10276 2.11174 1.98527 2.18614 1.92426 1.82551 1.92523 1.94158 1.90522 1.94119 0.00528 -3.12694 -1.04560 -3.13443 1.05990 0.02013 3.12029 3.05508 -0.03496 -0.04157 -3.13161 -0.98178 1.12425 -3.07006 2.11109 -2.06606 0.02282 -1.00443 2.18398 2.21866 -0.87612 3.05343 -0.12854 -0.16572 2.93549 -3.07294 0.00575 -0.02768 3.12165 0.00361 -3.08326 -3.13022 -0.03477 -0.07749 3.01796 3.11460 0.02631 0.03493 -3.05336 -3.08387 -0.00509 -0.02415 3.05463 3.11337 -0.04892 0.01564 3.13652 0.01778 -3.13168 -3.10388 0.02985 3.13352 -0.02253 -0.02854 3.09859 2.21536 -1.97614 0.12290 -0.85870 1.23298 -2.95116 3.12389 -0.01684 -0.01030 3.13216 0.00715 3.13949 -3.12003 0.01230 3.13536 0.02337 0.03277 -3.07922 -3.12696 -0.00141 -0.02519 3.10036 3.13972 -0.01197 -0.00278 3.12872 -3.13763 0.01390 0.01311 -3.11854 -0.01474 3.13589 3.09718 -0.03537 -3.06336 0.08807 0.10807 -3.02368 -0.00095 3.13414 -3.12636 0.00873 -0.01157 -3.13792 3.12073 -0.00562 0.01966 -3.13718 -3.11538 0.01097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000023 0.007359 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.884567e-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 R43 R44 R45 R46 R47 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 11 11 12 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 27 27 27 20 26 27 26 7 10 18 9 15 28 10 13 12 9 10 12 11 13 14 16 17 19 29 21 22 30 31 32 20 33 34 35 36 20 37 23 26 24 38 25 39 25 40 41 42 43 44 1.8236 1.3905 1.4821 1.2752 1.4025 1.3859 1.4585 1.4156 1.3969 1.0392 1.3455 1.3807 1.3608 1.4145 1.4544 1.4529 1.4442 1.4627 1.436 1.5023 1.4358 1.3938 1.0947 1.4445 1.4274 1.1051 1.1041 1.1023 1.3871 1.0926 1.1032 1.1037 1.1012 1.428 1.0932 1.4241 1.4736 1.4031 1.0935 1.4028 1.0934 1.4209 1.0959 1.0941 1.1027 1.0988 1.1028 -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 = 0.0|-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 = -0.0001|-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 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 A77 A78 26 7 7 10 9 9 15 10 4 9 9 10 5 5 8 4 4 6 9 9 13 7 7 8 6 6 11 11 11 19 5 5 21 12 12 12 30 30 31 13 13 20 4 4 4 34 34 35 14 14 20 1 1 17 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24 2 2 3 2 2 2 42 42 43 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 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 27 27 27 27 27 27 27 10 18 18 15 28 28 13 12 10 12 12 8 11 11 6 8 8 13 14 14 8 16 16 11 17 17 19 29 29 21 22 22 30 31 32 31 32 32 20 33 33 34 35 36 35 36 36 20 37 37 17 19 19 23 26 26 24 38 38 25 39 39 25 40 40 24 41 41 3 21 21 42 43 44 43 44 44 115.7248 111.4567 120.84 127.652 126.9825 119.2808 113.588 114.3938 106.9809 117.1498 137.6691 105.0372 123.6912 118.904 117.353 125.5577 106.2639 128.1034 119.5424 122.0932 118.3541 110.2172 119.2024 130.4871 123.416 117.3981 119.1843 121.5886 119.4083 118.9979 119.8005 121.7973 118.3615 111.0904 112.1715 109.1314 107.1133 108.7328 108.505 119.5592 117.9525 122.4882 110.3647 110.6485 107.5706 108.9475 109.7014 109.5923 118.8023 121.1423 120.0532 119.5987 117.913 122.4859 119.5353 120.1228 120.3194 120.7431 119.1898 120.0606 121.2735 117.9417 120.7827 121.0215 119.0804 119.897 119.0346 120.484 120.4755 121.0085 113.7398 125.249 110.2475 104.595 110.3046 111.2447 109.165 111.2248 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 27 27 26 26 26 10 18 7 7 18 18 7 7 7 10 10 10 15 15 28 28 9 9 28 28 13 13 10 10 4 4 10 10 12 12 9 9 12 12 9 9 10 10 5 5 8 8 9 9 14 14 9 9 13 13 7 7 7 8 8 8 6 6 11 11 11 11 29 29 5 5 22 22 5 5 21 21 13 13 33 33 14 14 37 37 15 15 26 26 15 15 23 23 15 15 38 38 21 21 39 39 22 22 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 26 26 27 27 27 7 7 10 10 10 10 18 18 18 18 18 18 9 9 9 9 15 15 15 15 10 10 13 13 12 12 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 3 21 42 43 44 12 12 6 8 6 8 34 35 36 34 35 36 8 11 8 11 21 22 21 22 4 8 11 17 8 16 5 11 5 11 4 6 4 6 7 16 7 16 13 14 13 14 6 17 6 17 19 29 19 29 30 31 32 30 31 32 20 33 20 33 20 37 20 37 23 26 23 26 24 38 24 38 1 19 1 19 1 17 1 17 25 39 25 39 2 3 2 3 25 40 25 40 24 41 24 41 23 41 23 0.312 -179.1281 -59.9296 -179.6089 60.7061 1.198 178.7854 175.0006 -2.0558 -2.3829 -179.4393 -56.1704 64.494 -175.8225 120.9932 -118.3424 1.3411 -57.4599 125.2307 127.2743 -50.0351 174.9557 -7.4041 -9.5496 168.0906 -176.0466 0.3615 -1.608 178.8466 0.1895 -176.6595 -179.3516 -2.0036 -4.5081 172.84 178.448 1.4913 2.041 -174.9156 -176.6473 -0.2645 -1.3974 174.9855 178.3953 -2.7962 0.9157 179.7243 1.016 -179.4462 -177.837 1.7007 179.5443 -1.2913 -1.6335 177.5308 126.8021 -113.3474 6.9261 -49.309 70.5415 -169.185 178.9841 -0.9717 -0.5813 179.4629 0.4159 179.8843 -178.7518 0.7166 179.6209 1.3389 1.9 -176.382 -179.1347 -0.0555 -1.4617 177.6175 179.8964 -0.6867 -0.1498 179.2671 -179.7843 0.7894 0.7413 -178.6849 -0.8542 179.6684 177.4244 -2.0531 -175.4756 5.1121 6.256 -173.1564 -0.053 179.5706 -179.1242 0.4995 -0.6708 -179.7864 178.7919 -0.3237 1.1386 -179.7457 -178.482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.69259999999974 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4.151040 2.820317 2.106924 4.062994 5.168804 6.905659 4.124494 5.126976 2.624179 3.382648 4.026646 4.530392 4.798154 2.480161 4.534111 0.000000 4.831725 5.391912 3.505691 6.170444 2.551658 4.652445 6.423321 4.126836 2.745743 4.852581 2.184508 5.375340 3.461634 1.092829 3.510468 5.842278 3.925499 7.415857 2.130527 3.408437 4.188774 4.352896 5.411913 5.514829 5.979326 4.136541 5.948646 2.245996 0.000000 9.143460 4.796175 4.083406 4.287557 2.900547 5.318600 3.295825 2.872750 3.263007 4.158229 4.648420 2.140333 5.476005 5.559739 2.880121 1.100958 6.877697 5.654974 6.875710 7.428777 3.392419 3.357311 4.171209 4.136696 4.496121 3.893936 5.752146 3.364541 5.381209 0.000000 9.612880 5.435799 5.127564 4.203054 3.488228 5.519490 3.095859 3.114445 3.717894 4.277135 5.114762 2.141421 5.828896 6.109620 2.903596 1.102857 7.257119 5.489276 7.413562 7.894278 3.573137 2.567767 3.868447 2.984609 3.621313 4.615430 6.659088 4.291691 5.979444 1.777302 0.000000 10.197077 6.335190 5.851095 3.954572 4.431057 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0.000000 6.101542 5.663889 3.900020 3.590601 1.415638 2.937066 3.712312 1.414515 0.000000 6.376584 7.935560 6.220979 1.385940 3.782828 1.345484 2.304311 1.454357 2.448162 0.000000 4.657414 6.497310 4.505456 4.109876 2.462938 2.504026 4.652337 2.442087 1.444191 2.742125 0.000000 8.288775 6.710266 5.487020 2.221188 3.281060 3.624024 1.360845 1.452939 2.674056 2.307087 3.876792 0.000000 4.124451 7.929259 5.909811 3.617820 3.798488 1.380682 4.561145 2.815451 2.511637 2.291523 1.462702 4.202429 0.000000 4.092264 6.237214 4.208356 5.545612 2.892085 3.778242 6.047086 3.778641 2.520212 4.174394 1.436002 5.162361 2.489313 0.000000 7.995786 3.736425 2.943668 5.389868 1.396887 5.335104 4.933254 3.234636 2.516847 4.604435 3.632819 3.614075 4.909530 3.979352 0.000000 9.464403 5.945665 5.172232 3.646608 3.481199 5.074338 2.470547 2.683698 3.479232 3.787774 4.872383 1.502276 5.486799 5.964725 3.400154 0.000000 2.783575 8.889711 6.787621 4.827868 4.962503 2.406672 5.903837 4.251018 3.816354 3.604787 2.499793 5.630596 1.435752 2.845053 6.090933 6.918431 0.000000 8.068005 10.150175 8.572917 1.458484 6.193259 3.060253 2.488247 3.702936 4.952771 2.552953 5.244030 3.607121 4.425412 6.652830 6.831392 4.935749 5.367142 0.000000 2.793409 7.405403 5.360166 6.370154 4.285524 4.241890 7.080195 4.911638 3.796916 4.989146 2.470146 6.345112 2.862725 1.393801 5.344906 7.268242 2.467992 7.284094 0.000000 1.823625 8.644414 6.538172 6.040495 5.127495 3.675310 6.990228 5.072588 4.278189 4.730754 2.834172 6.513376 2.439307 2.428971 6.243874 7.653602 1.387064 6.702839 1.428043 0.000000 8.969679 2.398958 2.442710 6.714910 2.458392 6.705533 6.122706 4.566336 3.804439 5.976005 4.827064 4.775859 6.194453 4.893380 1.444546 4.198221 7.300088 8.168408 6.212783 7.284865 0.000000 8.393009 4.863993 4.362404 5.137370 2.467780 5.335654 4.657924 3.316136 3.005540 4.526881 4.098201 3.511885 5.130178 4.647415 1.427382 3.391942 6.344312 6.498505 5.933356 6.655749 2.466394 0.000000 10.147637 2.756067 3.703260 7.587330 3.752132 7.789834 6.868297 5.586432 4.992079 6.982883 6.048431 5.586284 7.364384 6.129209 2.478508 4.809969 8.484548 9.012215 7.415283 8.484445 1.424103 2.824981 0.000000 9.628293 5.025273 5.148380 6.245081 3.745042 6.648307 5.615230 4.623351 4.406919 5.796045 5.474643 4.562295 6.489499 5.918723 2.460447 4.134765 7.670112 7.544207 7.166440 7.938426 2.831781 1.403125 2.433352 0.000000 10.457898 4.158336 4.897519 7.397944 4.261759 7.780117 6.660401 5.623503 5.247145 6.921108 6.331510 5.508465 7.504656 6.577777 2.865054 4.791244 8.660366 8.750055 7.845555 8.785835 2.463711 2.458141 1.402757 1.420851 0.000000 8.947743 1.390528 1.275223 7.418235 2.879140 7.202763 6.887483 5.212415 4.282596 6.590279 5.114695 5.530783 6.542116 4.934793 2.528810 4.969762 7.528270 8.870325 6.166876 7.349263 1.473619 3.819650 2.513651 4.304439 3.806684 0.000000 10.495170 1.482148 2.701697 9.615889 5.178796 9.356009 9.038348 7.462160 6.521976 8.804797 7.192407 7.712304 8.608859 6.773752 4.958981 6.997993 9.449203 11.047053 7.804562 9.080767 3.755807 6.204982 4.236216 6.479073 5.638161 2.432993 0.000000 6.855048 3.768807 1.785132 5.522975 1.039181 4.920160 5.340588 3.291674 2.126718 4.492676 2.796852 4.076642 4.195518 2.834588 2.047667 4.167600 5.197331 6.922496 4.159772 5.158461 2.554975 3.349338 3.969485 4.501664 4.763560 2.399038 4.454282 0.000000 4.942804 5.282805 3.353586 6.171255 2.550488 4.682261 6.459892 4.153328 2.754170 4.853160 2.191825 5.402754 3.483986 1.094654 3.467573 5.947370 3.939382 7.394774 2.149472 3.421007 4.127866 4.329762 5.355404 5.492830 5.947280 4.042701 5.802456 2.269867 0.000000 9.405529 5.202988 4.382597 4.278239 3.172825 5.388589 3.242695 2.980406 3.443190 4.208632 4.825343 2.161673 5.607107 5.765708 3.231385 1.105089 6.997205 5.603355 7.091932 7.601061 3.787390 3.666477 4.562891 4.462660 4.863717 4.270748 6.121525 3.614430 5.634553 0.000000 9.739694 5.582237 5.130122 4.281622 3.451827 5.555109 3.176557 3.115531 3.687801 4.313068 5.109731 2.174344 5.856196 6.086051 2.939538 1.104103 7.275740 5.583601 7.427252 7.920904 3.657492 2.646523 4.013688 3.138578 3.798950 4.682400 6.794086 4.226130 5.949450 1.777173 0.000000 10.355880 6.765631 6.131844 3.899066 4.574199 5.714797 2.535291 3.527752 4.495448 4.383662 5.841711 2.134787 6.307278 6.996273 4.465605 1.102294 7.734105 4.976754 8.269013 8.564879 5.159934 4.353376 5.631705 4.916344 5.528851 5.902196 7.782931 5.220666 7.023761 1.794071 1.790712 0.000000 2.950345 9.931895 7.823775 4.955954 5.922326 2.596416 6.186529 4.866578 4.681938 3.931266 3.479736 6.143712 2.173855 3.937475 7.030862 7.526957 1.092561 5.193208 3.468849 2.178443 8.290454 7.179341 9.452045 8.489170 9.554410 8.561476 10.497762 6.207490 5.031797 7.687292 7.943727 8.247658 0.000000 8.718457 10.518768 8.939456 2.112815 6.731880 3.809670 2.773722 4.279945 5.557152 3.266981 5.912261 3.981899 5.134356 7.315618 7.414170 5.156212 6.055285 1.103174 7.959345 7.380745 8.675640 7.196113 9.547176 8.236413 9.362940 9.280183 11.340666 7.379544 8.034049 5.736328 5.946856 5.022544 5.854967 0.000000 8.757823 10.650700 9.225393 2.116730 6.751126 3.807477 2.834316 4.284735 5.566584 3.256679 5.930705 4.027748 5.152739 7.334034 7.207970 5.248795 6.083792 1.103678 7.985267 7.413075 8.553263 6.664328 9.256011 7.563311 8.829877 9.398145 11.647151 7.573118 8.043053 6.070148 5.750393 5.194773 5.885071 1.796045 0.000000 7.271214 10.536831 8.803522 2.075947 6.420148 2.616149 3.372455 4.020767 5.071679 2.638087 5.051499 4.287792 3.980970 6.384446 7.188720 5.718317 4.681489 1.101216 6.818696 6.058979 8.567655 6.911732 9.490849 8.037390 9.270739 9.206643 11.379369 7.094393 7.242700 6.302022 6.340980 5.895549 4.337477 1.802430 1.801633 0.000000 2.906417 7.520494 5.571360 7.448115 4.941103 5.334049 8.112301 5.897090 4.688717 6.064454 3.465883 7.308507 3.955562 2.171131 5.903710 8.131552 3.446611 8.377185 1.093208 2.190449 6.583849 6.567796 7.744089 7.711184 8.258686 6.396428 7.791092 4.665321 2.489958 7.884039 8.231361 9.161847 4.360843 9.046857 9.071406 7.904143 0.000000 7.876642 5.848129 5.042520 4.331474 2.706735 4.511862 4.037173 2.748954 2.687378 3.733515 3.665895 3.075863 4.452799 4.435475 2.180725 3.385078 5.678449 5.621258 5.636518 6.149593 3.458032 1.093483 3.918249 2.168311 3.447015 4.702718 7.127494 3.714202 4.375779 3.880224 2.809740 4.302560 6.418776 6.408011 5.734974 5.985870 6.387987 0.000000 10.930462 2.356213 3.969924 8.594788 4.618945 8.791073 7.830432 6.575178 5.935218 7.993034 6.952745 6.540055 8.314287 6.913535 3.457641 5.651046 9.396877 10.027684 8.163049 9.310512 2.163966 3.918128 1.093375 3.433895 2.175564 2.698062 3.755139 4.651332 6.048280 5.285223 4.895083 6.402281 10.392037 10.517794 10.292634 10.519067 8.392990 5.011349 0.000000 10.073598 6.092560 6.223744 6.400473 4.624374 6.937721 5.796029 5.086659 5.059006 6.086980 6.062840 4.939272 6.910388 6.594273 3.446231 4.613941 8.069254 7.579127 7.772205 8.424333 3.927510 2.159722 3.427488 1.095872 2.184484 5.399828 7.555264 5.463124 6.278883 5.144930 3.587986 5.259127 8.802626 8.325941 7.440445 8.091690 8.353375 2.483542 4.344464 0.000000 11.447787 4.790193 5.848615 8.294403 5.355844 8.778314 7.501426 6.633214 6.320042 7.897975 7.394371 6.420783 8.539656 7.621206 3.959120 5.621292 9.684202 9.603202 8.859626 9.803479 3.455416 3.447669 2.172990 2.189216 1.094086 4.685063 6.240071 5.839681 6.974089 5.745268 4.575808 6.237437 10.562428 10.217013 9.598376 10.162529 9.235901 4.347961 2.517363 2.521999 0.000000 10.478456 2.131617 2.675486 9.317856 5.164365 9.144243 8.721047 7.260326 6.415631 8.567529 7.114886 7.445443 8.466396 6.808467 5.144412 6.721864 9.333140 10.715138 7.849083 9.043937 4.102260 6.459984 4.769135 6.874853 6.153050 2.725511 1.102655 4.382708 5.934789 5.746575 6.681950 7.438706 10.344137 10.910867 11.376040 11.065205 7.912582 7.312647 4.415029 7.961370 6.827010 0.000000 11.542135 2.055425 3.769001 10.547527 6.149042 10.386768 9.892147 8.413389 7.519889 9.787472 8.238424 8.568423 9.663725 7.820930 5.774243 7.734413 10.519736 11.985433 8.846968 10.142202 4.454169 6.918093 4.626720 7.003634 5.990433 3.308421 1.098762 5.489371 6.827447 6.876622 7.456356 8.453599 11.571966 12.268958 12.546393 12.362389 8.797033 7.901902 3.911285 8.043041 6.423959 1.816905 0.000000 9.894678 2.132442 2.690721 9.841022 5.248418 9.304817 9.409027 7.633534 6.542832 8.904433 7.002282 8.079050 8.421187 6.377141 5.177431 7.543510 9.117721 11.259837 7.269047 8.600849 4.097844 6.457940 4.704771 6.829139 6.081052 2.732042 1.102797 4.427320 5.364177 6.695108 7.357534 8.410650 10.184781 11.605080 11.896010 11.490119 7.122067 7.320201 4.315899 7.903194 6.728581 1.797335 1.816807 0.000000 0.2108853 0.1189321 0.0861007 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 102995 LenC2= 16742 LenP2D= 51750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.40D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1599.87654168281 -1599.89182234140 -0.015280658594 -1600.16802043611 -0.276198094707 -1600.19175940273 -0.023738966622 -1600.28399551031 -0.092236107577 -1600.28974386294 -0.005748352633 -1600.29061022768 -0.000866364740 -1600.29079209833 -0.000181870650 -1600.29083341327 -0.000041314946 -1600.29083776247 -0.000004349199 -1600.29087747912 -0.000039716644 -1600.29088870974 -0.000011230621 -1600.29088632577 0.000002383967 -1600.29088897713 -0.000002651360 -1600.29088905527 -0.000000078144 -1600.29088905707 -0.000000001795 -1600.29088905738 -0.000000000309 -1600.29088905740 -0.000000000019 -1600.29088905744 -0.000000000046 -1600.29088906 19 1.594475992038e+03 -8.744271280020e+03 3.052132089917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 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. 1.42363034e+00 2.13989602e-01 -1.37857825e-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 40 41 42 43 44 17 8 8 7 7 7 7 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 -0.030185351 -0.034085808 0.002849165 0.011391262 0.006646254 -0.011117675 -0.047867090 -0.024351557 0.045707930 -0.018206724 -0.014711678 -0.000383246 -0.010189182 -0.002908439 0.007191059 -0.001327233 0.022101582 -0.002485435 0.008753891 0.017714727 0.000695268 -0.015142754 0.020963391 -0.003474559 0.018480150 -0.008786799 0.002945205 0.001047523 -0.010951676 0.000101719 0.000761692 -0.006521508 0.001196303 -0.010270966 -0.015112833 0.000862200 -0.011346807 -0.006672683 0.000830962 0.017289473 0.016174322 -0.001061902 -0.008951534 -0.005926150 0.008603778 0.014261899 0.011587341 0.001451404 0.001860787 0.025861078 -0.003379361 -0.000680315 0.000876383 0.000433940 -0.011911311 -0.010905579 0.001145322 0.025635201 0.004105138 0.001037259 0.002056740 0.000915225 -0.002183052 -0.010580349 -0.002970544 0.004882691 0.012482386 -0.003311779 0.006323784 0.003184652 0.004367156 -0.011622543 0.004297579 0.004490676 -0.010742720 0.030933866 0.020105844 -0.038592592 0.006088177 0.001633615 -0.000619232 0.005182637 0.005693510 -0.010815499 0.001271524 -0.001060535 -0.000666743 0.000479507 -0.001772742 0.000326139 0.001840570 -0.000877946 -0.000062237 -0.003250023 0.000697251 -0.000165083 0.000371238 0.000474710 -0.000108093 0.001778564 -0.001760331 -0.000448069 0.000924177 -0.000938197 0.000518142 0.006153006 -0.000301557 0.000090528 0.001170043 -0.002487922 0.000216067 -0.001438731 -0.000670658 -0.000066145 -0.002211676 0.000024071 0.000048995 -0.001507622 0.000728862 -0.001780332 0.003800730 0.000875685 -0.002906298 -0.000572878 -0.000251328 0.005862288 0.003666119 -0.002784848 0.005364575 0.000477150 -0.005913726 0.003996091 0.047867090 0.011495284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1600.30714987921 -1600.30717878512 -0.000028905908 -1600.30717763660 0.000001148518 -1600.30717896533 -0.000001328722 -1600.30717903919 -0.000000073861 -1600.30717906227 -0.000000023082 -1600.30717906314 -0.000000000876 -1600.30717906320 -0.000000000053 -1600.30717906323 -0.000000000031 -1600.30717906 9 1.593562610192e+03 -8.694993295333e+03 3.028018282861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V V V V V V -100.703481 -18.820790 -18.776052 -14.069908 -14.036939 -14.031755 -14.004420 -10.044048 -9.979155 -9.977682 -9.977279 -9.972293 -9.961420 -9.958998 -9.944087 -9.936727 -9.934389 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0.121036 0.125395 0.130842 0.139895 0.143458 0.145537 0.150422 0.152540 0.157598 0.161923 0.163705 0.169391 0.172413 0.175074 0.176895 0.184944 0.191782 0.195529 0.200532 0.208040 0.213279 0.214624 0.220422 0.222421 0.226094 0.227452 0.230396 0.240668 0.245519 0.253901 0.257393 0.261615 0.262102 0.265084 0.276605 0.282861 0.286643 0.290484 0.299178 0.303023 0.307371 0.310347 0.314081 0.322062 0.324145 0.327757 0.335735 0.339241 0.344947 0.349886 0.356464 0.359730 0.360936 0.362168 0.364306 0.373828 0.376511 0.380539 0.387154 0.392652 0.397871 0.404825 0.408162 0.410004 0.415770 0.418403 0.423496 0.433320 0.440924 0.448142 0.455465 0.458727 0.465305 0.476792 0.485271 0.491667 0.499916 0.508925 0.510817 0.524197 0.530862 0.535063 0.540926 0.551378 0.554255 0.564998 0.575594 0.586799 0.588414 0.604708 0.608559 0.622031 0.623258 0.630138 0.640014 0.652683 0.670905 0.673521 0.681590 0.684948 0.700611 0.705286 0.710301 0.718819 0.733183 0.745056 0.750837 0.755617 0.780707 0.795404 0.805909 0.817664 0.822512 0.831858 0.842538 0.867304 0.887895 0.897206 0.904888 0.915154 0.923222 0.937930 0.943209 0.954411 0.971317 0.973060 1.000869 1.009894 1.016701 1.023665 1.036738 1.041152 1.058320 1.064082 1.070690 1.073827 1.078234 1.108723 1.119525 1.122247 1.135427 1.150786 1.165775 1.171104 1.179580 1.193985 1.202490 1.224300 1.233496 1.249187 1.275164 1.301043 1.312665 1.328811 1.354643 1.437161 1.441081 1.478520 1.487646 1.539753 1.576756 1.684283 1.734130 5.874598 5.908830 5.911436 8.812055 22.260923 22.327818 22.454544 22.491218 22.497942 22.541256 22.549732 22.564858 22.575639 22.595829 22.598573 22.621670 22.655892 22.665721 22.690158 22.697334 22.716487 22.754377 22.764873 22.786501 31.488442 31.530830 31.556503 31.572956 41.500182 41.544132 217.714423 137.016887 29.115952 29.117167 22.044825 22.044057 22.047805 22.045533 15.955978 15.954901 15.955941 15.952410 15.956286 15.958449 15.954191 15.954118 15.952959 15.952736 15.956983 15.951040 15.955781 15.953973 15.954723 15.954355 15.953987 15.953008 15.955583 15.955263 21.398100 20.479111 20.497426 20.497646 2.473615 1.882815 2.763084 1.870338 1.902430 1.966358 1.670982 1.793394 2.125226 1.856828 1.650514 1.817321 1.790799 1.780642 1.504647 1.703630 1.716750 1.748499 1.574640 1.561839 1.708124 1.567979 1.620590 1.541935 1.445406 1.565650 1.547728 1.531466 1.590899 1.514118 1.615298 1.244875 1.456615 1.525436 1.405600 1.560682 1.655743 1.377179 1.312207 1.638016 1.423418 1.099957 1.231394 1.283217 1.080746 1.306832 1.377029 1.532577 1.202203 1.475897 1.538733 1.367397 1.585829 1.469811 1.973475 1.331304 1.458006 2.178528 2.391594 1.729227 2.093264 2.088182 1.479282 1.350950 1.871817 1.674302 1.551260 1.658006 1.712061 1.799235 1.660653 1.523802 1.666881 2.681238 1.863537 1.916350 2.050220 1.814242 1.414650 1.775917 1.459693 1.457690 1.647064 1.351867 1.383380 1.686348 1.317891 1.715377 1.388930 1.508861 1.418876 1.499945 1.657851 1.478214 1.512953 1.428713 1.440327 1.113674 1.437213 1.225397 1.276821 1.427946 1.539539 1.380225 1.473446 1.512083 2.102060 1.629543 1.249870 1.341460 1.624934 1.489474 1.511993 1.208729 1.420995 1.323617 1.810954 1.522074 1.710097 1.656465 1.321957 1.438168 1.736965 1.618231 1.587491 1.886404 2.092955 1.473294 1.888931 1.945388 1.565947 1.722052 1.576857 1.719469 1.982820 1.977407 1.999053 1.989191 1.832366 1.610806 1.973788 1.833774 1.859351 1.757363 1.938464 1.888258 2.172424 1.797761 1.950322 1.853217 2.288992 2.310804 1.919193 1.911657 1.867271 2.293378 1.926021 2.135773 1.843354 2.356279 2.176447 2.514917 2.943112 1.973534 1.955681 1.934404 2.287428 2.268448 2.421472 2.552070 2.008365 2.060196 2.491835 2.051775 2.283788 2.188998 2.740589 2.578809 2.824926 2.356066 2.558383 2.575555 2.363199 2.512360 2.217942 2.525198 2.931615 2.718977 2.579778 2.494167 2.470738 2.586874 2.450237 2.271275 2.527053 2.603645 2.450127 2.483179 2.601525 2.579080 2.653703 2.391075 2.539102 2.920470 2.838323 2.812916 2.706346 2.711375 2.889426 2.845452 2.870581 3.002337 2.903840 2.930565 2.826926 2.802268 2.882974 2.533184 2.735736 2.771199 2.639062 2.632284 2.828888 2.916672 2.870516 3.280789 2.785963 2.893778 2.742857 2.924455 2.902068 2.804053 2.805644 2.898363 3.055873 2.897364 3.070439 2.908626 2.868263 2.843076 2.846632 2.845969 3.760528 3.398014 3.948270 3.126283 4.170294 4.073597 5.062273 5.405526 16.519096 16.514620 16.580145 34.862887 57.410644 57.409143 57.410217 57.406383 57.390645 57.403600 57.394468 57.401517 57.409348 57.413786 57.408492 57.405450 57.393966 57.395944 57.398056 57.400638 57.398488 57.390609 57.381617 57.385607 80.090895 80.047515 80.070618 80.066455 105.847924 105.840108 561.926448 1.593562610192D+03 PT10761S 2018-03-29T10:42:40.000+02:00 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 44 Cl O O N N N N 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 -0.005698 -0.280032 -0.278062 -0.179698 -0.525030 -0.006428 -0.036714 -0.095577 0.257305 -0.027933 0.277166 0.106110 -0.028179 -0.372370 0.345356 -0.790232 -0.295165 -0.616821 -0.248337 -0.158959 0.025309 -0.357085 -0.313172 -0.226734 -0.256727 0.184526 -0.499885 0.371569 0.247285 0.242955 0.262054 0.248333 0.285812 0.244492 0.241716 0.258836 0.257024 0.280261 0.273988 0.236275 0.236616 0.242919 0.233705 0.239225 0.00000 -14.03175 -14.00442 -10.04405 -9.97915 -9.97768 -9.97728 -9.97229 -9.96142 -9.95900 -9.94409 -9.93673 -9.93439 -9.93238 -9.92944 -9.92635 -9.92495 -9.92408 -9.92385 -9.91837 -9.91787 -9.91470 -9.89407 -9.18249 -7.00822 -6.99463 -6.99413 -1.02226 -0.96783 -0.94281 -0.89049 -0.87335 -0.80906 -0.79490 -0.78431 -0.75952 -0.73907 -0.71817 -0.70092 -0.68364 -0.67855 -0.67432 -0.66495 -0.63069 -0.60231 -0.59273 -0.57557 -0.57124 -0.54511 -0.53546 -0.52211 -0.49602 -0.49212 -0.48618 -0.47407 -0.46963 -0.43722 -0.43562 -0.43246 -0.43165 -0.42980 -0.42181 -0.41483 -0.40857 -0.40277 -0.39674 -0.39101 -0.38444 -0.38197 -0.38025 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-0.00049 -0.00169 -0.00368 0.00513 -0.00240 0.05326 -0.17318 -0.00068 -0.00232 0.00107 0.00452 -0.00942 0.03169 0.01311 -0.00043 0.01716 -0.00225 -0.00224 -0.00262 -0.00330 -0.00414 -0.00247 0.00081 0.00055 -0.00336 -0.00185 0.05896 -0.01032 -0.00034 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S 0.74383 1.22402 0.97462 1.01031 1.08840 0.92735 1.79416 1.79122 1.80214 0.22795 0.22819 0.22793 0.81426 0.77672 0.90943 0.79608 0.74017 0.97616 1.13238 0.85930 0.95010 0.89323 1.07493 1.22664 1.11856 0.26167 0.43474 0.32842 1.13249 0.85922 0.96586 0.87894 1.17119 1.07503 1.13951 0.35309 0.40029 0.34415 1.15921 0.83095 0.82654 0.73581 0.94425 0.95492 1.16113 0.06075 0.11926 0.40273 1.15904 0.83114 0.80943 0.78332 0.95300 1.14095 1.04481 0.11245 0.41665 0.26130 1.15969 0.83034 0.87771 0.77067 1.13210 0.91920 0.89135 0.26089 -0.10602 0.28334 1.16009 0.82995 0.91115 0.82508 0.81942 1.10606 0.88725 -0.02601 0.24551 0.29212 1.17424 0.81378 0.74368 0.49547 0.89276 0.91840 0.83645 0.00943 -0.06661 0.25034 1.17435 0.81377 0.75710 0.37101 0.83613 0.93906 0.79406 -0.05337 -0.06923 0.19449 1.17430 0.81392 0.76932 0.26895 0.91628 0.84585 0.82487 0.24439 -0.05894 0.20064 1.17429 0.81378 0.74655 0.48923 0.90212 0.91180 0.80965 -0.23401 -0.12006 0.23442 1.17436 0.81392 0.76136 0.38048 0.90023 0.86155 0.80859 -0.09284 0.07869 0.21413 1.17438 0.81380 0.76265 0.41152 0.91219 0.87705 0.78444 0.06206 0.00180 0.21352 1.17436 0.81400 0.75091 0.56429 0.95060 0.90686 0.75869 0.18449 0.03778 0.24065 1.17442 0.81387 0.76575 0.34944 0.87811 0.80191 0.87821 -0.13196 0.15238 -0.02848 1.17416 0.81428 0.72340 0.71884 0.87612 0.93621 0.93279 0.16290 0.22276 0.21611 1.17434 0.81398 0.75057 0.54657 0.95204 0.89695 0.77985 0.20203 -0.04068 0.21576 1.17422 0.81438 0.73585 0.70197 0.79958 0.93864 0.96389 0.10793 0.17640 0.20810 1.17437 0.81406 0.75072 0.54089 0.88987 0.95087 0.77884 -0.05991 0.18080 0.23517 1.17452 0.81394 0.74974 0.67923 0.86037 0.84832 0.82048 -0.03902 -0.03907 0.24905 1.17423 0.81389 0.74170 0.48726 0.90604 0.85704 0.87849 -0.10678 0.20665 -0.00156 1.17431 0.81406 0.75006 0.51440 0.94836 0.81128 0.87778 0.16569 0.23610 0.06240 1.17441 0.81397 0.75526 0.57525 0.94761 0.76110 0.89404 0.16448 0.19909 0.02870 1.17445 0.81409 0.75917 0.53527 0.91771 0.75978 0.91580 -0.03633 0.22705 0.15126 1.17436 0.81418 0.74972 0.53574 0.91866 0.79845 0.90376 0.05218 0.21838 0.09113 1.17460 0.81376 0.79931 0.25838 0.78677 0.77623 0.88733 0.05144 0.15597 0.09723 1.17437 0.81430 0.75240 0.67340 0.95149 0.92239 0.75343 0.18978 0.17412 0.09170 0.46400 0.16002 0.51386 0.23648 0.50737 0.25780 0.50791 0.23270 0.50709 0.24456 0.50814 0.20524 0.50949 0.24730 0.50994 0.24907 0.50514 0.23334 0.51149 0.23149 0.51380 0.21362 0.51209 0.21638 0.51516 0.25078 0.51488 0.25052 0.50951 0.24529 0.51278 0.25152 0.50969 0.24679 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 44 Cl O O N N N N 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 -0.052943 -0.279976 -0.319775 -0.195557 -0.512096 -0.019260 -0.050623 -0.067933 0.242624 0.000414 0.272243 0.099523 -0.013414 -0.382622 0.346353 -0.777576 -0.291408 -0.620954 -0.255676 -0.117563 0.043035 -0.354452 -0.313905 -0.218248 -0.256568 0.198983 -0.497386 0.375983 0.249652 0.234826 0.259389 0.248349 0.286620 0.243219 0.240988 0.261524 0.257021 0.272577 0.271532 0.234060 0.234600 0.245199 0.235698 0.243521 0.00000 1.72265981e+00 2.68086733e-01 -1.75501604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3786 0.6814 -0.4461 4.4537 -149.2150 -167.7502 -157.1463 -15.5677 6.5938 -4.2233 8.8222 -9.7131 0.8909 -15.5677 6.5938 -4.2233 208.0842 82.8898 -42.2421 56.7237 74.4351 19.4936 77.4727 47.0604 -1.9237 -25.6970 -8901.0221 -5325.2105 -1376.3119 -961.5484 431.5117 -664.0628 533.7049 176.3416 479.1597 -2446.7793 -1638.9513 -1118.7497 52.0620 120.6776 -177.5932 0 -1600.3071791 6.844E-9 4.093E-5 6.5590791,-7.221419,0.6623399,-11.5742,4.9022953,-3.1399017 C01 [X(C20H17Cl1N4O2)] 1.7226598 0.2680867 -0.1755016 @ -0.000021813 -0.000006413 -0.000001329 0.000047691 -0.000027819 0.000051088 0.000047052 0.000043521 -0.000040536 -0.000012184 -0.000005910 0.000008329 0.000143769 -0.000039264 0.000006183 0.000024672 0.000005865 0.000002682 0.000028190 0.000051035 -0.000054544 0.000027654 -0.000002856 0.000055000 -0.000144330 0.000007640 -0.000044240 -0.000055161 -0.000007043 0.000003156 0.000034638 0.000056756 -0.000029341 -0.000016746 -0.000056378 0.000005642 0.000039114 -0.000023006 -0.000012290 0.000017872 -0.000000210 -0.000006628 -0.000091194 -0.000033680 -0.000033429 0.000003681 0.000028785 0.000027281 -0.000114511 -0.000007685 0.000003184 0.000013172 -0.000008713 0.000000675 -0.000064574 -0.000108631 0.000011672 0.000124396 0.000064612 -0.000013614 0.000016494 -0.000051699 0.000125510 0.000013803 0.000026719 -0.000008910 0.000018183 0.000040277 -0.000044900 -0.000007800 0.000000623 0.000023419 0.000018189 -0.000000499 -0.000003752 -0.000164482 0.000028267 -0.000111151 0.000025143 -0.000001732 0.000025776 0.000035061 0.000003636 0.000064094 0.000009601 0.000023379 0.000002316 -0.000000603 -0.000005755 -0.000007173 -0.000012922 0.000005105 -0.000005416 -0.000000370 -0.000010784 0.000001024 0.000020542 -0.000035065 -0.000001278 -0.000015286 -0.000005966 0.000014260 0.000007256 0.000000680 0.000003115 -0.000002490 -0.000004551 0.000002299 0.000009759 0.000023943 -0.000012044 0.000001085 0.000007910 -0.000007511 -0.000008259 0.000007121 -0.000006518 -0.000006562 0.000006406 0.000003338 -0.000001875 0.000006699 0.000008058 0.000007427 -0.000016400 -0.000011674 -0.000001874 -0.000000283 0.000001937 0.000008589 0.000021362 0.000006241 363.69259999999974 AuxInfo=1/0/N:16,18,27,25,24,23,22,19,14,17,12,20,11,21,15,13,8,9,10,26,1,5,6,7,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,26.1/rA:44ClOO1NNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s5s8;s4s6s8;s9;s7s8;s6s11;s11;s5;s12;s13;s4;s14;s1s17s19;s15;s15;s21;s22;s23s24;s2s3s21;s2;s5;s14;s16;s16;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000284818 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H17ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.69259999999974 0 1 AuxInfo=1/0/N:16,18,27,25,24,23,22,19,14,17,12,20,11,21,15,13,8,9,10,26,1,5,6,7,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,26.1/rA:44ClOO1NNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s5s8;s4s6s8;s9;s7s8;s6s11;s11;s5;s12;s13;s4;s14;s1s17s19;s15;s15;s21;s22;s23s24;s2s3s21;s2;s5;s14;s16;s16;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23011.inp" -scrdir="/scratch/" chk=000284818-Freq.chk nprocshared=4 mem=3GB #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 000284818 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 35 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 2 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 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| 0.000161 0.000044 0.037836 0.008894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.504341e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2473.1052981450 312 728 312 99 99 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 44 44 44 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 0 363.69259999999974 AuxInfo=1/0/N:16,18,27,25,24,23,22,19,14,17,12,20,11,21,15,13,8,9,10,26,1,5,6,7,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,26.1/rA:44ClOO1NNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s5s8;s4s6s8;s9;s7s8;s6s11;s11;s5;s12;s13;s4;s14;s1s17s19;s15;s15;s21;s22;s23s24;s2s3s21;s2;s5;s14;s16;s16;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.181661 0.000000 8.082519 2.320944 0.000000 7.610254 8.696319 7.159658 0.000000 6.905068 4.258351 2.650963 4.767448 0.000000 5.185486 8.586021 6.678267 2.428981 4.351526 0.000000 8.669289 8.058496 6.798661 1.402487 4.557816 3.597002 0.000000 6.859907 6.533393 4.959259 2.272663 2.495287 2.518037 2.308573 0.000000 6.101542 5.663890 3.900020 3.590601 1.415638 2.937066 3.712311 1.414515 0.000000 6.376584 7.935560 6.220979 1.385940 3.782828 1.345483 2.304310 1.454357 2.448161 0.000000 4.657414 6.497310 4.505456 4.109876 2.462938 2.504025 4.652337 2.442086 1.444191 2.742124 0.000000 8.288774 6.710265 5.487019 2.221187 3.281060 3.624023 1.360845 1.452939 2.674056 2.307087 3.876792 0.000000 4.124451 7.929258 5.909811 3.617820 3.798488 1.380682 4.561145 2.815451 2.511637 2.291524 1.462702 4.202429 0.000000 4.092264 6.237214 4.208356 5.545612 2.892085 3.778242 6.047085 3.778641 2.520212 4.174394 1.436002 5.162361 2.489313 0.000000 7.995785 3.736425 2.943667 5.389868 1.396886 5.335103 4.933254 3.234635 2.516847 4.604435 3.632819 3.614075 4.909530 3.979352 0.000000 9.464402 5.945664 5.172231 3.646608 3.481199 5.074338 2.470548 2.683698 3.479232 3.787774 4.872383 1.502276 5.486799 5.964725 3.400154 0.000000 2.783575 8.889711 6.787621 4.827867 4.962504 2.406672 5.903836 4.251018 3.816354 3.604786 2.499793 5.630595 1.435751 2.845053 6.090932 6.918431 0.000000 8.068004 10.150175 8.572916 1.458484 6.193259 3.060252 2.488247 3.702936 4.952770 2.552953 5.244030 3.607121 4.425412 6.652830 6.831391 4.935750 5.367142 0.000000 2.793409 7.405403 5.360166 6.370154 4.285525 4.241890 7.080195 4.911638 3.796916 4.989146 2.470146 6.345111 2.862725 1.393801 5.344906 7.268242 2.467992 7.284094 0.000000 1.823625 8.644414 6.538172 6.040495 5.127495 3.675311 6.990227 5.072587 4.278189 4.730754 2.834172 6.513376 2.439307 2.428970 6.243873 7.653602 1.387065 6.702839 1.428042 0.000000 8.969679 2.398958 2.442710 6.714910 2.458391 6.705533 6.122706 4.566336 3.804439 5.976005 4.827064 4.775858 6.194453 4.893380 1.444546 4.198220 7.300088 8.168408 6.212783 7.284865 0.000000 8.393009 4.863992 4.362404 5.137371 2.467780 5.335654 4.657925 3.316136 3.005541 4.526882 4.098202 3.511886 5.130179 4.647415 1.427383 3.391942 6.344312 6.498505 5.933356 6.655749 2.466393 0.000000 10.147637 2.756067 3.703260 7.587330 3.752131 7.789834 6.868298 5.586432 4.992080 6.982884 6.048432 5.586285 7.364384 6.129209 2.478509 4.809968 8.484548 9.012215 7.415283 8.484444 1.424103 2.824981 0.000000 9.628292 5.025273 5.148380 6.245080 3.745042 6.648307 5.615229 4.623351 4.406919 5.796045 5.474643 4.562295 6.489499 5.918723 2.460448 4.134764 7.670112 7.544207 7.166440 7.938425 2.831781 1.403125 2.433352 0.000000 10.457898 4.158336 4.897519 7.397944 4.261759 7.780117 6.660401 5.623504 5.247146 6.921108 6.331511 5.508465 7.504656 6.577777 2.865055 4.791243 8.660366 8.750055 7.845555 8.785835 2.463711 2.458141 1.402758 1.420851 0.000000 8.947742 1.390528 1.275223 7.418234 2.879139 7.202762 6.887483 5.212414 4.282596 6.590279 5.114695 5.530783 6.542116 4.934793 2.528809 4.969760 7.528270 8.870325 6.166876 7.349262 1.473619 3.819650 2.513650 4.304439 3.806685 0.000000 10.495169 1.482148 2.701697 9.615888 5.178795 9.356008 9.038348 7.462159 6.521976 8.804797 7.192407 7.712304 8.608858 6.773752 4.958981 6.997993 9.449203 11.047053 7.804562 9.080766 3.755808 6.204982 4.236216 6.479073 5.638162 2.432993 0.000000 6.855047 3.768807 1.785132 5.522974 1.039181 4.920160 5.340587 3.291673 2.126719 4.492676 2.796852 4.076641 4.195517 2.834589 2.047666 4.167600 5.197331 6.922495 4.159772 5.158461 2.554975 3.349338 3.969486 4.501664 4.763560 2.399038 4.454282 0.000000 4.942804 5.282805 3.353586 6.171255 2.550488 4.682261 6.459891 4.153327 2.754170 4.853160 2.191825 5.402754 3.483986 1.094655 3.467572 5.947369 3.939382 7.394774 2.149472 3.421007 4.127866 4.329761 5.355404 5.492830 5.947280 4.042700 5.802456 2.269866 0.000000 9.405529 5.202987 4.382597 4.278239 3.172825 5.388589 3.242695 2.980406 3.443191 4.208633 4.825344 2.161674 5.607107 5.765709 3.231386 1.105089 6.997206 5.603355 7.091933 7.601062 3.787390 3.666478 4.562892 4.462660 4.863717 4.270748 6.121525 3.614431 5.634553 0.000000 9.739694 5.582236 5.130122 4.281622 3.451826 5.555109 3.176558 3.115532 3.687801 4.313068 5.109731 2.174344 5.856196 6.086051 2.939538 1.104103 7.275740 5.583601 7.427252 7.920905 3.657492 2.646523 4.013688 3.138578 3.798950 4.682399 6.794086 4.226130 5.949450 1.777173 0.000000 10.355880 6.765630 6.131844 3.899066 4.574199 5.714796 2.535292 3.527753 4.495448 4.383663 5.841712 2.134787 6.307279 6.996273 4.465605 1.102295 7.734105 4.976754 8.269013 8.564879 5.159934 4.353376 5.631705 4.916344 5.528851 5.902195 7.782931 5.220666 7.023761 1.794071 1.790712 0.000000 2.950344 9.931895 7.823774 4.955954 5.922326 2.596416 6.186529 4.866578 4.681938 3.931266 3.479735 6.143711 2.173855 3.937474 7.030861 7.526956 1.092560 5.193208 3.468849 2.178443 8.290454 7.179341 9.452045 8.489169 9.554410 8.561476 10.497762 6.207489 5.031797 7.687292 7.943726 8.247658 0.000000 8.718456 10.518767 8.939456 2.112815 6.731881 3.809670 2.773722 4.279946 5.557152 3.266981 5.912261 3.981899 5.134357 7.315618 7.414171 5.156213 6.055285 1.103174 7.959345 7.380746 8.675640 7.196113 9.547176 8.236413 9.362940 9.280183 11.340666 7.379544 8.034049 5.736328 5.946856 5.022544 5.854967 0.000000 8.757822 10.650700 9.225393 2.116731 6.751126 3.807477 2.834316 4.284736 5.566584 3.256679 5.930704 4.027749 5.152739 7.334033 7.207970 5.248796 6.083791 1.103678 7.985267 7.413075 8.553263 6.664328 9.256011 7.563311 8.829877 9.398145 11.647151 7.573118 8.043053 6.070148 5.750393 5.194774 5.885071 1.796046 0.000000 7.271213 10.536831 8.803522 2.075947 6.420149 2.616149 3.372455 4.020768 5.071679 2.638088 5.051498 4.287792 3.980970 6.384446 7.188721 5.718318 4.681489 1.101217 6.818696 6.058979 8.567655 6.911732 9.490849 8.037390 9.270740 9.206643 11.379370 7.094394 7.242700 6.302023 6.340981 5.895550 4.337477 1.802431 1.801632 0.000000 2.906418 7.520494 5.571359 7.448115 4.941103 5.334049 8.112300 5.897089 4.688717 6.064454 3.465883 7.308507 3.955561 2.171130 5.903709 8.131551 3.446612 8.377184 1.093208 2.190449 6.583849 6.567795 7.744088 7.711183 8.258686 6.396428 7.791091 4.665321 2.489957 7.884039 8.231361 9.161847 4.360843 9.046857 9.071405 7.904143 0.000000 7.876641 5.848129 5.042519 4.331475 2.706734 4.511861 4.037173 2.748954 2.687379 3.733515 3.665895 3.075863 4.452799 4.435475 2.180726 3.385078 5.678449 5.621257 5.636518 6.149593 3.458032 1.093483 3.918249 2.168311 3.447015 4.702718 7.127494 3.714202 4.375779 3.880225 2.809741 4.302561 6.418776 6.408011 5.734974 5.985870 6.387987 0.000000 10.930462 2.356213 3.969924 8.594788 4.618945 8.791072 7.830432 6.575178 5.935218 7.993034 6.952745 6.540055 8.314287 6.913535 3.457641 5.651045 9.396877 10.027684 8.163049 9.310512 2.163966 3.918128 1.093374 3.433895 2.175564 2.698062 3.755139 4.651332 6.048280 5.285223 4.895082 6.402280 10.392036 10.517793 10.292634 10.519067 8.392990 5.011349 0.000000 10.073597 6.092559 6.223743 6.400473 4.624373 6.937721 5.796029 5.086659 5.059006 6.086980 6.062840 4.939273 6.910388 6.594273 3.446232 4.613940 8.069254 7.579127 7.772205 8.424333 3.927509 2.159721 3.427488 1.095871 2.184483 5.399827 7.555263 5.463124 6.278883 5.144931 3.587986 5.259128 8.802626 8.325942 7.440445 8.091690 8.353375 2.483542 4.344463 0.000000 11.447786 4.790192 5.848615 8.294403 5.355843 8.778313 7.501426 6.633214 6.320042 7.897975 7.394371 6.420783 8.539656 7.621205 3.959120 5.621292 9.684202 9.603202 8.859626 9.803479 3.455416 3.447669 2.172990 2.189216 1.094085 4.685062 6.240071 5.839681 6.974088 5.745268 4.575808 6.237437 10.562427 10.217013 9.598376 10.162529 9.235901 4.347961 2.517363 2.521998 0.000000 10.478456 2.131618 2.675486 9.317856 5.164365 9.144243 8.721047 7.260326 6.415632 8.567529 7.114886 7.445443 8.466396 6.808468 5.144411 6.721863 9.333140 10.715137 7.849083 9.043936 4.102261 6.459984 4.769135 6.874853 6.153050 2.725512 1.102656 4.382708 5.934789 5.746576 6.681950 7.438706 10.344136 10.910867 11.376040 11.065205 7.912581 7.312648 4.415029 7.961369 6.827010 0.000000 11.542135 2.055425 3.769001 10.547527 6.149042 10.386767 9.892146 8.413389 7.519889 9.787472 8.238424 8.568422 9.663725 7.820931 5.774243 7.734412 10.519736 11.985432 8.846968 10.142202 4.454169 6.918093 4.626720 7.003634 5.990433 3.308421 1.098763 5.489371 6.827447 6.876622 7.456355 8.453599 11.571965 12.268958 12.546393 12.362389 8.797033 7.901902 3.911285 8.043041 6.423959 1.816906 0.000000 9.894679 2.132442 2.690721 9.841022 5.248417 9.304817 9.409027 7.633533 6.542832 8.904433 7.002283 8.079050 8.421187 6.377142 5.177430 7.543509 9.117721 11.259837 7.269047 8.600849 4.097844 6.457940 4.704771 6.829139 6.081052 2.732042 1.102796 4.427320 5.364178 6.695108 7.357534 8.410650 10.184781 11.605080 11.896010 11.490119 7.122067 7.320201 4.315899 7.903193 6.728580 1.797335 1.816807 0.000000 C20H17ClN4O2 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 0 363.69259999999974 AuxInfo=1/0/N:16,18,27,25,24,23,22,19,14,17,12,20,11,21,15,13,8,9,10,26,1,5,6,7,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,26.1/rA:44ClOO1NNN2N2C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s5s8;s4s6s8;s9;s7s8;s6s11;s11;s5;s12;s13;s4;s14;s1s17s19;s15;s15;s21;s22;s23s24;s2s3s21;s2;s5;s14;s16;s16;s16;s17;s18;s18;s18;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2108853 0.1189321 0.0861007 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= 20100 NPrTT= 102995 LenC2= 16742 LenP2D= 51750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.40D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1599.91132102646 -1599.89045658033 0.020864446131 -1600.16412259294 -0.273666012617 -1600.19195407256 -0.027831479617 -1600.29747436282 -0.105520290261 -1600.30531983896 -0.007845476143 -1600.30667106431 -0.001351225346 -1600.30694154622 -0.000270481913 -1600.30698700447 -0.000045458243 -1600.30699346885 -0.000006464387 -1600.30719179746 -0.000198328608 -1600.30720325852 -0.000011461054 -1600.30719766746 0.000005591055 -1600.30720381399 -0.000006146531 -1600.30720404214 -0.000000228149 -1600.30720404540 -0.000000003256 -1600.30720404594 -0.000000000540 -1600.30720404594 -0.000000000003 -1600.30720404585 0.000000000088 -1600.30720405 19 1.593562695024e+03 -8.694993436985e+03 3.028018239770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 402653184 MDV= 402452555 LenX= 402452555 LenY= 402354770 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652428 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= 720000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 1.23D+03 2.51D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 3.49D+02 3.26D+00. 132 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.53D+00 1.44D-01. 132 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.13D-03 4.77D-03. 110 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.11D-07 3.70D-05. 22 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 4.54D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 7.63D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 663 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.059 -12.312 334.438 -8.243 9.055 172.040 762.735 -7.739 712.320 -25.884 28.919 317.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9570.800S 2018-03-29T11:22:53.000+02:00 -100.70346 -18.82078 -18.77604 -14.06991 -14.03695 -14.03175 -14.00443 -10.04404 -9.97916 -9.97767 -9.97729 -9.97230 -9.96142 -9.95901 -9.94409 -9.93672 -9.93440 -9.93238 -9.92945 -9.92636 -9.92496 -9.92408 -9.92385 -9.91838 -9.91787 -9.91470 -9.89407 -9.18248 -7.00820 -6.99461 -6.99411 -1.02226 -0.96783 -0.94281 -0.89050 -0.87336 -0.80906 -0.79490 -0.78431 -0.75952 -0.73908 -0.71817 -0.70093 -0.68364 -0.67855 -0.67432 -0.66495 -0.63070 -0.60231 -0.59273 -0.57557 -0.57125 -0.54512 -0.53546 -0.52211 -0.49602 -0.49213 -0.48618 -0.47408 -0.46963 -0.43722 -0.43562 -0.43246 -0.43165 -0.42980 -0.42181 -0.41483 -0.40858 -0.40277 -0.39675 -0.39101 -0.38444 -0.38197 -0.38025 -0.37721 -0.37295 -0.35162 -0.35124 -0.34730 -0.34439 -0.34332 -0.33477 -0.33124 -0.32592 -0.31639 -0.31331 -0.30494 -0.28495 -0.27172 -0.26933 -0.26683 -0.24796 -0.24632 -0.24484 -0.23772 -0.22418 -0.22328 -0.20503 -0.18381 -0.10509 -0.09295 -0.04857 -0.04313 -0.02927 -0.01479 -0.00812 -0.00407 0.03056 0.04877 0.07336 0.08256 0.08852 0.09339 0.09858 0.10388 0.10739 0.11563 0.11747 0.12103 0.12538 0.13084 0.13990 0.14345 0.14553 0.15042 0.15254 0.15759 0.16192 0.16370 0.16939 0.17241 0.17507 0.17689 0.18494 0.19177 0.19547 0.20051 0.20804 0.21320 0.21462 0.22039 0.22240 0.22609 0.22744 0.23037 0.24066 0.24551 0.25385 0.25738 0.26159 0.26211 0.26505 0.27661 0.28284 0.28663 0.29045 0.29917 0.30302 0.30732 0.31035 0.31405 0.32205 0.32415 0.32772 0.33572 0.33924 0.34494 0.34987 0.35646 0.35972 0.36089 0.36215 0.36430 0.37384 0.37649 0.38057 0.38713 0.39262 0.39785 0.40482 0.40819 0.40997 0.41574 0.41840 0.42349 0.43332 0.44089 0.44812 0.45546 0.45869 0.46533 0.47680 0.48526 0.49165 0.49993 0.50895 0.51081 0.52421 0.53087 0.53503 0.54091 0.55138 0.55427 0.56499 0.57558 0.58678 0.58841 0.60469 0.60857 0.62202 0.62327 0.63014 0.64003 0.65269 0.67090 0.67354 0.68160 0.68496 0.70064 0.70529 0.71032 0.71882 0.73319 0.74506 0.75082 0.75566 0.78074 0.79539 0.80589 0.81768 0.82253 0.83185 0.84254 0.86725 0.88787 0.89720 0.90489 0.91514 0.92321 0.93793 0.94318 0.95441 0.97129 0.97302 1.00087 1.00990 1.01670 1.02366 1.03674 1.04115 1.05832 1.06409 1.07069 1.07379 1.07819 1.10864 1.11952 1.12224 1.13541 1.15077 1.16572 1.17107 1.17958 1.19398 1.20246 1.22428 1.23347 1.24914 1.27515 1.30107 1.31266 1.32876 1.35462 1.43714 1.44108 1.47850 1.48765 1.53974 1.57676 1.68428 1.73415 5.87464 5.90885 5.91145 8.81209 22.26092 22.32782 22.45454 22.49122 22.49794 22.54125 22.54973 22.56485 22.57564 22.59582 22.59858 22.62166 22.65589 22.66572 22.69016 22.69733 22.71648 22.75437 22.76487 22.78649 31.48844 31.53083 31.55649 31.57295 41.50019 41.54414 217.71444 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 44 Cl O O N N N N 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 -0.052915 -0.279957 -0.319778 -0.195457 -0.512117 -0.019144 -0.050599 -0.067781 0.242339 0.000150 0.272227 0.099481 -0.013453 -0.382507 0.346703 -0.777555 -0.291463 -0.620912 -0.255719 -0.117545 0.042980 -0.354565 -0.313898 -0.218221 -0.256653 0.199017 -0.497406 0.375991 0.249630 0.234799 0.259367 0.248353 0.286635 0.243210 0.240985 0.261518 0.257046 0.272588 0.271504 0.234054 0.234640 0.245205 0.235706 0.243516 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 27 Cl O O N N N N C C C C C C C C C C C C C C C C C C C C -0.052915 -0.279957 -0.319778 -0.195457 -0.136126 -0.019144 -0.050599 -0.067781 0.242339 0.000150 0.272227 0.099481 -0.013453 -0.132877 0.346703 -0.035037 -0.004828 0.124801 0.001327 -0.117545 0.042980 -0.081977 -0.042394 0.015833 -0.022013 0.199017 0.227022 0.00000 -1.74848506e+00 -1.10933059e-02 1.10286438e-01 3.99059117e+02 -1.23124811e+01 3.34438166e+02 -8.24327378e+00 9.05480502e+00 1.72040300e+02 -3.9465 -0.0015 -0.0013 0.0005 4.5024 8.1016 18.8166 30.6280 42.0744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7511 30.5982 42.0677 68.1107 73.1477 88.0495 92.0721 103.0992 109.3970 117.8002 127.5508 142.4744 153.7460 157.7777 171.8369 213.4854 219.0312 231.5540 239.0183 248.3023 277.3835 306.2093 310.9572 330.0648 356.9868 384.8966 390.4897 398.3954 434.7753 443.0595 457.4305 495.3658 519.1419 533.5049 557.7459 589.9931 593.9322 602.6509 626.2500 642.8928 660.7200 669.0778 678.1968 679.9222 711.0721 733.0287 744.7536 770.6068 773.0326 784.1971 791.1902 815.1855 832.9270 873.6039 887.9010 893.6344 909.6591 921.6162 937.1643 960.0947 971.2771 979.6879 992.9122 1037.7655 1042.4788 1045.1209 1056.6191 1060.7160 1095.5309 1113.2617 1128.6295 1137.7985 1149.9105 1157.4119 1177.3459 1192.9181 1224.7142 1241.3091 1242.9768 1266.9647 1273.4661 1305.9730 1324.6728 1350.1499 1382.6069 1385.8486 1398.0866 1404.7702 1419.1682 1425.2359 1431.7695 1440.1964 1446.7929 1451.6024 1453.4774 1461.7652 1463.2283 1466.3629 1469.4493 1483.1092 1490.7637 1504.9571 1509.6038 1553.8679 1567.9703 1581.0088 1605.5112 1610.0243 1629.8168 2989.8192 2998.2782 3007.0001 3069.8848 3086.9112 3104.1520 3109.7928 3122.0309 3135.5918 3146.7179 3151.5479 3156.8382 3168.3196 3177.5806 3181.3538 3181.3774 3228.5338 5.4907 6.5544 4.6316 5.6106 2.6951 2.1099 1.5464 1.8690 2.8422 3.8677 2.5570 1.5280 4.4855 3.4285 2.7310 5.1859 5.5497 4.8721 5.6769 3.1976 4.9040 6.8765 6.8458 4.4908 6.3314 7.7015 7.3566 4.9956 3.6987 3.3297 6.4702 6.3810 3.4313 5.0475 6.0282 6.8791 5.0606 4.9261 6.6936 6.1570 5.9650 6.3018 5.0003 6.4927 6.2895 4.6280 2.4005 5.4892 1.3671 2.3540 1.7202 3.3736 3.2506 1.4406 1.5348 5.7859 6.7946 7.9965 5.6305 1.3344 1.3708 1.9617 1.3282 2.2077 2.3378 1.4679 4.4774 2.1044 3.7516 1.2597 1.3017 1.6786 1.5274 2.1604 1.0834 2.1693 3.4427 2.2974 1.5775 4.1743 2.6921 2.5645 2.5792 3.2975 4.9305 4.7306 2.3910 1.6303 2.8363 1.7006 1.6729 2.0352 2.6048 1.0502 3.1766 1.1138 1.0579 1.5392 1.0530 1.6121 2.0024 2.5145 3.5374 8.3757 6.3400 7.2997 3.3531 6.8675 4.5767 1.0367 1.0335 1.0295 1.0974 1.1023 1.0990 1.1047 1.1009 1.0869 1.0882 1.1049 1.0898 1.0949 1.0958 1.0985 1.0937 1.0793 0.0011 0.0036 0.0048 0.0153 0.0085 0.0096 0.0077 0.0117 0.0200 0.0316 0.0245 0.0183 0.0625 0.0503 0.0475 0.1393 0.1569 0.1539 0.1911 0.1162 0.2223 0.3799 0.3900 0.2883 0.4754 0.6722 0.6609 0.4672 0.4119 0.3851 0.7977 0.9226 0.5448 0.8465 1.1049 1.4108 1.0518 1.0541 1.5467 1.4993 1.5342 1.6622 1.3551 1.7684 1.8737 1.4652 0.7845 1.9205 0.4813 0.8529 0.6344 1.3209 1.3287 0.6478 0.7129 2.7223 3.3126 4.0018 2.9136 0.7247 0.7619 1.1093 0.7715 1.4009 1.4969 0.9447 2.9452 1.3950 2.6529 0.9198 0.9770 1.2803 1.1899 1.7051 0.8848 1.8188 3.0424 2.0857 1.4360 3.9479 2.5723 2.5771 2.6665 3.5416 5.5531 5.3530 2.7535 1.8955 3.3656 2.0353 2.0206 2.4871 3.2124 1.3038 3.9539 1.4022 1.3345 1.9500 1.3396 2.0892 2.6220 3.3554 4.7496 11.9151 9.1837 10.7504 5.0925 10.4885 7.1627 5.4601 5.4737 5.4844 6.0934 6.1889 6.2391 6.2942 6.3224 6.2960 6.3485 6.4659 6.3986 6.4756 6.5189 6.5503 6.5222 6.6281 0.0920 0.8467 0.0130 0.3278 0.6512 1.7209 1.5958 0.3666 0.2769 0.1670 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