Gaussian 09 GINC-KIMIK2068 CBGUSER 000290109 EM64L-G09RevD.01 12-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 326.2238999999998 0 1 AuxInfo=1/0/N:23,16,22,18,15,19,13,12,17,20,14,21,11,9,10,8,7,4,3,6,5,2,1/CRV:3.3,4.3,6.3,9.3,10.3,12.3,14.2,15.2,16.2,20.1/rA:38SOOOOO1NN2N2N2NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s2s7s12;s2s13;s5s15;s7s9;s7s8;s8s17;s1s10s19;s5s6s11;s9s10;s1;s12;s13;s14;s15;s16;s16;s3;s4;s18;s22;s11;s11;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19878.inp" -scrdir="/scratch/" chk=000290109.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 000290109 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 32 16 16 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 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 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 22 23 23 23 20 23 14 15 12 30 13 31 16 21 21 14 17 18 18 19 17 22 20 22 21 34 35 13 14 24 15 25 26 16 27 28 29 19 32 20 33 36 37 38 1.7366 1.7993 1.4305 1.4598 1.4239 0.9877 1.4155 0.984 1.4504 1.3952 1.2122 1.4847 1.3998 1.4361 1.3363 1.4047 1.3724 1.3571 1.3521 1.3804 1.3837 1.0092 1.0107 1.551 1.5564 1.1122 1.5437 1.1185 1.1175 1.5344 1.1157 1.1055 1.1078 1.4482 1.0861 1.4128 1.1027 1.0989 1.099 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 14 12 13 16 14 14 17 18 17 20 21 21 34 3 3 3 13 13 14 4 4 4 12 12 15 2 2 2 7 7 12 2 2 2 13 13 16 5 5 5 15 15 28 7 7 9 7 7 8 8 8 17 1 1 10 5 5 6 9 9 10 1 1 1 36 36 37 1 2 3 4 5 7 7 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 15 30 31 21 17 18 18 19 22 22 34 35 35 13 14 24 14 24 24 12 15 25 15 25 25 7 12 26 12 26 26 13 16 27 16 27 27 15 28 29 28 29 29 9 19 19 8 32 32 17 20 20 10 19 19 6 11 11 10 33 33 36 37 38 37 38 38 104.5576 111.5181 109.806 112.0215 116.2857 126.1268 127.6092 106.1679 106.2329 113.5451 119.0835 120.5935 118.7771 117.0059 106.7036 107.7433 110.6174 105.2174 112.0041 114.1241 111.0766 111.9583 103.2093 105.6171 111.7525 113.3923 105.5294 108.4872 106.364 111.6142 110.3748 113.9639 108.1246 104.4737 105.7339 113.2068 113.031 111.5511 109.9168 109.8961 101.7281 111.3794 112.9754 110.5277 129.8641 105.7461 124.3876 112.1671 120.7315 127.1014 109.6837 134.1548 116.1613 120.5222 119.3194 120.1584 123.5646 108.5542 127.8573 126.662 117.3098 116.0282 112.0114 111.9902 107.962 107.0898 108.8643 108.8506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 20 20 20 15 15 15 14 14 14 30 30 30 31 31 31 21 21 21 16 16 17 17 17 18 18 18 14 14 18 18 14 14 17 17 19 19 18 18 22 22 17 17 22 22 20 20 34 34 35 35 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 2 2 2 13 13 13 27 27 27 7 7 9 9 8 8 17 17 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 23 23 23 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 21 21 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 17 17 22 22 20 20 22 22 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 10 19 36 37 38 7 12 26 13 16 27 13 14 24 12 15 25 15 28 29 6 11 2 12 26 2 12 26 9 19 9 19 8 32 8 32 7 32 17 20 7 19 10 33 1 19 9 33 5 6 5 6 4 15 25 4 15 25 4 15 25 2 7 26 2 7 26 2 7 26 2 16 27 2 16 27 2 16 27 5 28 29 5 28 29 5 28 29 8 20 8 20 1 10 1 10 -0.0243 -179.9873 60.2796 -60.058 -179.8743 114.865 -4.8722 -127.8639 -1.7284 119.1158 -123.0536 152.7502 -94.6836 30.6877 -63.2389 54.5659 176.8654 -70.3974 52.5233 169.653 6.0108 -172.3333 -173.3212 -55.6693 72.1512 10.7451 128.397 -103.7825 3.4779 -177.0453 -179.8751 -0.3983 177.0994 -2.7873 0.5182 -179.3684 -0.3991 179.4787 0.1324 -179.6657 179.9325 0.5427 -0.2808 179.7934 -179.8128 0.1498 -0.0558 179.8708 -9.0162 172.7314 -166.9231 14.8244 -134.1401 104.2703 -19.4667 111.5691 -10.0205 -133.7575 -12.956 -134.5457 101.7173 -104.2178 139.9253 14.0569 9.3466 -106.5103 127.6213 132.5259 16.669 -109.1994 -113.4949 131.2611 3.1968 7.5231 -107.7208 124.2148 130.2191 14.9751 -113.0893 -177.5632 60.3937 -64.7056 -60.1609 177.796 52.6967 68.6677 -53.3754 -178.4748 0.1801 -179.9812 179.6935 -0.4678 -0.1587 179.8782 -179.9469 0.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 12048 LenP2D= 37807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.70D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00256 0.00319 0.00379 0.00479 0.00743 0.01048 0.01179 0.01222 0.01385 0.01541 0.01685 0.01724 0.01792 0.01837 0.01914 0.01938 0.02007 0.02104 0.02146 0.03101 0.03492 0.03616 0.04113 0.04882 0.05072 0.05110 0.05532 0.05657 0.05826 0.05925 0.06089 0.06383 0.06874 0.07386 0.08143 0.08232 0.10003 0.10114 0.10433 0.11458 0.13200 0.13772 0.14172 0.15698 0.15982 0.15985 0.16001 0.16002 0.16013 0.16035 0.16183 0.16304 0.16421 0.18301 0.18655 0.21288 0.23033 0.23179 0.23308 0.23985 0.24967 0.24990 0.25006 0.25012 0.25065 0.25165 0.25322 0.25945 0.26940 0.27669 0.28252 0.29329 0.30970 0.31800 0.31927 0.32076 0.32627 0.32880 0.33107 0.33413 0.33791 0.33804 0.33961 0.34121 0.34700 0.35307 0.35788 0.38324 0.38803 0.40705 0.42307 0.42353 0.42766 0.44170 0.45615 0.45963 0.46206 0.46984 0.47691 0.48518 0.49244 0.49974 0.50747 0.52085 0.53948 0.55641 0.94898 RFO step: Lambda=-3.88136938D-08. 1 2 3 0.00178402 0.00000111 0.00000000 0.00000094 0.00000083 0.00000083 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 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 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 3.40979 3.55804 2.75338 2.84443 2.76539 1.87116 2.77030 1.87535 2.79784 2.67672 2.37245 2.80913 2.63955 2.66214 2.54414 2.65769 2.57785 2.58031 2.58019 2.58931 2.59817 1.92211 1.91991 2.93218 2.94765 2.08373 2.91110 2.07658 2.08805 2.91024 2.08464 2.08412 2.07870 2.70467 2.05340 2.68566 2.06651 2.07577 2.07573 2.08041 1.74568 1.91522 1.90217 1.92173 2.00815 2.18162 2.23994 1.85673 1.82189 1.95269 2.08077 2.10344 2.07161 2.10814 1.88927 1.92163 1.94937 1.80278 1.94038 1.95417 1.94774 1.97137 1.83574 1.81412 1.93890 1.95929 1.88732 1.87520 1.90611 1.94927 1.89877 1.94584 1.83737 1.87535 1.86703 1.99921 1.95495 1.92148 1.92004 1.91916 1.83129 1.90618 1.94102 1.94520 2.23380 1.84004 2.20934 1.97442 2.11526 2.19337 1.93144 2.33193 2.01980 2.09918 2.10304 2.08097 2.16913 1.90376 2.21030 2.22278 2.03523 2.02518 1.91554 1.91595 1.83525 1.91585 1.93978 1.94000 0.00340 -3.14020 1.05975 -1.04742 -3.13566 2.04121 -0.06530 -2.17838 -0.28647 1.85151 -2.36882 2.85367 -1.47060 0.71187 -1.13175 0.90474 3.04730 -1.43936 0.66073 2.75452 0.01933 -3.11933 -3.12554 -1.06584 1.08937 0.13701 2.19671 -1.93126 0.07842 -3.06099 3.12120 -0.01821 3.06069 -0.06458 0.02231 -3.10297 -0.01586 3.10855 0.00354 -3.13230 -3.14038 -0.00141 -0.00414 3.13880 -3.14051 0.00306 0.00338 -3.13955 0.00674 -3.13183 -3.13307 0.01154 -2.66387 1.48947 -0.62124 1.58207 -0.54779 -2.65849 -0.51660 -2.64646 1.52602 -1.62876 2.58748 0.45914 0.38549 -1.68146 2.47339 2.47471 0.40776 -1.72058 -1.59531 2.63181 0.42750 0.51880 -1.53727 2.54161 2.61576 0.55970 -1.64461 3.06566 0.95775 -1.19628 -1.18317 2.99210 0.83807 1.03836 -1.06955 3.05961 0.00957 -3.13665 -3.12988 0.00708 -0.01157 3.12804 3.13600 -0.00758 0.00003 0.00000 0.00001 0.00005 0.00003 0.00001 0.00001 0.00001 0.00004 0.00000 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00012 -0.00001 0.00007 0.00010 0.00004 0.00004 0.00002 0.00007 0.00005 0.00008 -0.00004 -0.00005 0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00003 -0.00006 0.00000 0.00000 -0.00005 -0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00010 -0.00002 -0.00008 0.00007 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00006 -0.00016 0.00010 -0.00008 0.00003 0.00008 0.00005 0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00007 0.00007 0.00001 -0.00008 -0.00002 -0.00001 0.00013 -0.00005 0.00008 0.00000 -0.00013 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00006 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00004 0.00002 -0.00003 -0.00004 -0.00003 -0.00006 -0.00002 0.00010 0.00009 0.00009 0.00001 0.00003 -0.00006 0.00003 -0.00002 -0.00012 0.00169 0.00169 0.00176 -0.00047 -0.00042 -0.00041 0.00039 0.00047 0.00043 0.00049 0.00039 -0.00005 -0.00003 -0.00001 -0.00069 -0.00066 -0.00065 -0.00042 -0.00052 0.00009 0.00000 0.00043 0.00064 -0.00012 0.00009 0.00019 -0.00003 -0.00019 -0.00006 -0.00007 0.00004 -0.00001 0.00007 -0.00001 -0.00005 0.00001 -0.00007 0.00009 -0.00001 0.00061 0.00051 0.00019 0.00014 0.00012 0.00014 0.00008 0.00006 0.00003 -0.00002 -0.00005 0.00006 0.00003 0.00009 -0.00007 -0.00010 -0.00003 0.00006 0.00003 0.00010 -0.00011 -0.00001 -0.00005 -0.00007 0.00002 -0.00002 -0.00008 0.00002 -0.00002 0.00000 -0.00006 -0.00010 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0.00002 0.00002 0.00000 0.00017 -0.00018 -0.00003 -0.00004 -0.00003 0.00151 0.00144 0.00149 -0.00122 -0.00121 -0.00124 0.00051 0.00068 0.00063 -0.00030 -0.00038 -0.00033 -0.00003 -0.00005 -0.00005 0.00007 0.00006 -0.00014 -0.00009 -0.00017 -0.00007 -0.00002 -0.00010 0.00003 0.00022 -0.00001 0.00017 -0.00009 -0.00014 -0.00003 -0.00007 -0.00013 -0.00008 0.00024 0.00004 0.00037 0.00014 -0.00024 0.00005 -0.00018 0.00016 0.00010 -0.00019 0.00024 0.00023 -0.00007 -0.00008 0.00028 0.00041 0.00026 0.00016 0.00030 0.00015 0.00016 0.00029 0.00014 -0.00121 -0.00118 -0.00116 -0.00108 -0.00104 -0.00102 -0.00112 -0.00108 -0.00106 0.00067 0.00063 0.00053 0.00052 0.00048 0.00038 0.00067 0.00063 0.00053 -0.00019 -0.00018 -0.00023 -0.00025 -0.00024 -0.00029 -0.00009 -0.00008 -0.00013 -0.00026 -0.00010 -0.00008 0.00008 0.00032 -0.00003 0.00011 -0.00024 0.00012 -0.00008 0.00008 0.00012 0.00012 0.00006 0.00008 0.00002 0.00012 0.00005 0.00009 -0.00015 -0.00006 0.00000 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00006 0.00000 0.00000 -0.00009 0.00001 0.00003 -0.00015 0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00010 -0.00022 -0.00004 -0.00005 -0.00004 0.00005 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 -0.00010 0.00013 -0.00017 0.00012 0.00000 0.00004 -0.00010 -0.00005 -0.00005 0.00006 0.00005 0.00009 -0.00006 0.00008 0.00005 0.00003 -0.00007 -0.00003 -0.00008 0.00000 -0.00014 0.00001 0.00023 -0.00005 0.00012 -0.00002 -0.00020 -0.00001 0.00003 0.00006 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00007 0.00002 0.00005 -0.00007 0.00005 0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00011 -0.00020 0.00007 0.00005 0.00006 0.00152 0.00147 0.00143 -0.00119 -0.00122 -0.00136 0.00220 0.00236 0.00238 -0.00077 -0.00080 -0.00074 0.00037 0.00042 0.00038 0.00055 0.00045 -0.00019 -0.00011 -0.00018 -0.00076 -0.00068 -0.00075 -0.00039 -0.00030 0.00008 0.00017 0.00033 0.00050 -0.00015 0.00001 0.00006 -0.00011 0.00006 -0.00002 0.00030 0.00018 -0.00025 0.00012 -0.00019 0.00011 0.00011 -0.00026 0.00033 0.00022 0.00053 0.00043 0.00047 0.00055 0.00038 0.00030 0.00038 0.00021 0.00019 0.00027 0.00010 -0.00115 -0.00115 -0.00106 -0.00115 -0.00114 -0.00105 -0.00106 -0.00105 -0.00096 0.00056 0.00061 0.00047 0.00045 0.00050 0.00036 0.00059 0.00064 0.00050 -0.00019 -0.00024 -0.00034 -0.00028 -0.00033 -0.00043 0.00000 -0.00005 -0.00015 -0.00015 -0.00008 -0.00005 0.00001 0.00022 -0.00008 0.00014 -0.00016 3.40991 3.55796 2.75346 2.84454 2.76550 1.87122 2.77039 1.87537 2.79796 2.67676 2.37254 2.80898 2.63949 2.66214 2.54418 2.65774 2.57787 2.58032 2.58018 2.58935 2.59811 1.92211 1.91992 2.93209 2.94766 2.08375 2.91095 2.07661 2.08809 2.91022 2.08461 2.08411 2.07872 2.70467 2.05340 2.68559 2.06652 2.07576 2.07573 2.08041 1.74570 1.91512 1.90195 1.92169 2.00810 2.18158 2.23999 1.85676 1.82188 1.95267 2.08074 2.10343 2.07159 2.10817 1.88917 1.92176 1.94920 1.80291 1.94038 1.95421 1.94763 1.97131 1.83569 1.81418 1.93895 1.95938 1.88726 1.87528 1.90616 1.94930 1.89871 1.94580 1.83730 1.87535 1.86689 1.99922 1.95518 1.92143 1.92016 1.91914 1.83109 1.90618 1.94105 1.94527 2.23377 1.84005 2.20936 1.97440 2.11527 2.19337 1.93143 2.33197 2.01977 2.09911 2.10306 2.08102 2.16906 1.90381 2.21032 2.22277 2.03523 2.02518 1.91556 1.91599 1.83526 1.91583 1.93975 1.93997 0.00351 -3.14040 1.05982 -1.04737 -3.13560 2.04273 -0.06384 -2.17695 -0.28766 1.85028 -2.37017 2.85588 -1.46823 0.71426 -1.13251 0.90394 3.04656 -1.43899 0.66115 2.75490 0.01988 -3.11888 -3.12573 -1.06595 1.08919 0.13625 2.19603 -1.93201 0.07803 -3.06129 3.12128 -0.01804 3.06102 -0.06409 0.02216 -3.10295 -0.01580 3.10844 0.00360 -3.13232 -3.14009 -0.00123 -0.00439 3.13892 -3.14070 0.00318 0.00349 -3.13981 0.00707 -3.13161 -3.13254 0.01196 -2.66340 1.49002 -0.62086 1.58237 -0.54740 -2.65828 -0.51642 -2.64619 1.52612 -1.62991 2.58633 0.45808 0.38434 -1.68260 2.47234 2.47365 0.40671 -1.72154 -1.59475 2.63242 0.42797 0.51924 -1.53677 2.54197 2.61636 0.56034 -1.64411 3.06547 0.95751 -1.19662 -1.18345 2.99177 0.83764 1.03836 -1.06960 3.05946 0.00942 -3.13673 -3.12994 0.00709 -0.01135 3.12796 3.13614 -0.00774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.007630 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.464280e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 22 23 23 23 20 23 14 15 12 30 13 31 16 21 21 14 17 18 18 19 17 22 20 22 21 34 35 13 14 24 15 25 26 16 27 28 29 19 32 20 33 36 37 38 1.8044 1.8828 1.457 1.5052 1.4634 0.9902 1.466 0.9924 1.4806 1.4165 1.2554 1.4865 1.3968 1.4087 1.3463 1.4064 1.3641 1.3654 1.3654 1.3702 1.3749 1.0171 1.016 1.5516 1.5598 1.1027 1.5405 1.0989 1.1049 1.54 1.1031 1.1029 1.1 1.4312 1.0866 1.4212 1.0936 1.0984 1.0984 1.1009 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 14 12 13 16 14 14 17 18 17 20 21 21 34 3 3 3 13 13 14 4 4 4 12 12 15 2 2 2 7 7 12 2 2 2 13 13 16 5 5 5 15 15 28 7 7 9 7 7 8 8 8 17 1 1 10 5 5 6 9 9 10 1 1 1 36 36 37 1 2 3 4 5 7 7 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 15 30 31 21 17 18 18 19 22 22 34 35 35 13 14 24 14 24 24 12 15 25 15 25 25 7 12 26 12 26 26 13 16 27 16 27 27 15 28 29 28 29 29 9 19 19 8 32 32 17 20 20 10 19 19 6 11 11 10 33 33 36 37 38 37 38 38 100.0201 109.7338 108.9864 110.1072 115.0586 124.9977 128.339 106.3827 104.3868 111.8807 119.2194 120.518 118.6945 120.7874 108.247 110.1012 111.6907 103.2919 111.1757 111.9658 111.5971 112.9509 105.1799 103.9415 111.0905 112.259 108.1358 107.441 109.212 111.6849 108.7917 111.4883 105.2736 107.4496 106.9728 114.5466 112.0103 110.0925 110.0101 109.9596 104.9252 109.2163 111.2124 111.4518 127.9874 105.4265 126.586 113.1262 121.1957 125.6707 110.6634 133.61 115.7259 120.274 120.4953 119.2306 124.2818 109.0773 126.6407 127.3556 116.6103 116.034 109.7521 109.7759 105.1524 109.7699 111.1412 111.1536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 20 20 20 15 15 15 14 14 14 30 30 30 31 31 31 21 21 21 16 16 17 17 17 18 18 18 14 14 18 18 14 14 17 17 19 19 18 18 22 22 17 17 22 22 20 20 34 34 35 35 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 2 2 2 13 13 13 27 27 27 7 7 9 9 8 8 17 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 20 20 23 23 23 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 21 21 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 17 17 22 22 20 20 22 22 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 10 19 36 37 38 7 12 26 13 16 27 13 14 24 12 15 25 15 28 29 6 11 2 12 26 2 12 26 9 19 9 19 8 32 8 32 7 32 17 20 7 19 10 33 1 19 9 33 5 6 5 6 4 15 25 4 15 25 4 15 25 2 7 26 2 7 26 2 7 26 2 16 27 2 16 27 2 16 27 5 28 29 5 28 29 5 28 29 8 20 8 20 1 10 1 0.1949 -179.92 60.7191 -60.0126 -179.6603 116.9527 -3.7415 -124.8117 -16.4133 106.0836 -135.7232 163.5035 -84.259 40.7874 -64.8442 51.8376 174.5977 -82.4691 37.857 157.8225 1.1075 -178.7245 -179.08 -61.068 62.4164 7.8503 125.8623 -110.6533 4.493 -175.382 178.8318 -1.0432 175.3646 -3.7003 1.278 -177.7868 -0.9085 178.1068 0.203 -179.4673 -179.9308 -0.0808 -0.2373 179.8398 -179.9379 0.1755 0.1935 -179.8831 0.3863 -179.4407 -179.5118 0.6611 -152.6283 85.3401 -35.5942 90.6457 -31.3859 -152.3203 -29.5993 -151.6309 87.4348 -93.321 148.2516 26.3071 22.0869 -96.3405 141.7149 141.7902 23.3629 -98.5817 -91.4046 150.7915 24.494 29.7249 -88.079 145.6236 149.8721 32.0683 -94.2292 175.6495 54.8752 -68.5418 -67.7908 171.4349 48.018 59.4937 -61.2806 175.3025 0.5482 -179.7168 -179.3292 0.4059 -0.6629 179.2234 179.6795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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9.882420 10.236709 12.238391 1.015975 7.090446 5.733302 7.503126 5.103617 4.484364 9.691186 8.667395 10.465502 11.773921 2.064923 11.513158 14.466081 7.897083 5.284507 8.121092 4.663002 4.592539 5.241101 8.118725 6.697943 8.028688 12.115404 1.767670 0.000000 2.479831 8.835743 9.019083 8.198098 11.889337 12.624460 6.468137 5.369349 5.169659 2.791337 13.615006 7.999947 8.842505 7.760304 9.613574 10.933511 5.219238 6.481673 4.375221 3.003965 12.663912 4.032822 1.098448 7.144096 9.608855 8.025408 9.911833 11.439992 10.863025 8.674354 7.622788 7.479626 4.354825 13.708703 14.305029 0.000000 2.480144 8.827328 9.148126 8.837415 12.169073 12.858581 6.466159 5.363584 5.162198 2.778417 14.042988 8.240348 9.256883 7.736087 9.832529 11.051068 5.214752 6.474220 4.370543 2.997758 12.977146 4.020860 1.098428 7.521170 10.103123 7.780657 10.206231 11.434218 10.917430 8.723210 8.201296 7.464541 4.339768 14.183389 14.759812 1.797042 0.000000 2.416751 9.640692 10.275656 9.339138 12.948648 13.429254 7.308023 5.764124 6.384145 3.992427 14.649228 9.198908 9.995859 8.703288 10.562756 11.907107 6.184945 7.033917 5.068976 3.773014 13.619991 5.346752 1.100907 8.463137 10.862120 8.924475 10.767453 12.280416 11.915393 9.972403 8.632864 7.930173 5.787380 14.845308 15.284263 1.814080 1.814199 0.000000 0.7098712 0.0934610 0.0880329 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 11988 LenP2D= 37557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.69D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 248 248 249 249 250 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1512.35813914164 -1512.27523945130 0.082899690347 -1512.65264318119 -0.377403729897 -1512.63351127933 0.019131901859 -1512.72472428536 -0.091213006025 -1512.73904815206 -0.014323866704 -1512.73997328494 -0.000925132881 -1512.74007416492 -0.000100879972 -1512.74009938507 -0.000025220158 -1512.74031068295 -0.000211297876 -1512.74031232187 -0.000001638921 -1512.74031147792 0.000000843952 -1512.74031286222 -0.000001384299 -1512.74031293390 -0.000000071679 -1512.74031293603 -0.000000002130 -1512.74031293632 -0.000000000296 -1512.74031293629 0.000000000030 -1512.74031294 17 1.507601341710e+03 -7.755539031751e+03 2.634437406330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. 4.97435947e-01 1.21548373e+00 -1.67131106e-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 16 8 8 8 8 8 7 7 7 7 7 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 -0.000311115 -0.043090158 -0.002301882 -0.001957571 -0.006877405 0.011812176 0.007227432 0.026919627 0.011508209 -0.001322371 -0.002062153 -0.035259910 0.014481215 0.014065317 -0.002286905 -0.026107537 -0.058146755 -0.008551872 -0.012816124 -0.005365065 -0.003591504 -0.007440834 -0.006953166 -0.002833044 0.011956717 -0.000746660 0.003748861 0.002346847 0.019688014 0.001784504 -0.005230369 -0.002142808 -0.005135989 -0.000212583 -0.002682815 0.004839739 0.004278246 0.001830520 0.006318774 -0.013000861 -0.006312249 0.003267911 0.008276824 -0.006287524 0.003675392 0.002064698 0.001394737 0.003690593 -0.012490312 -0.005402963 -0.003564412 0.001674429 0.020307832 0.002215889 0.024055831 0.006807880 0.007583486 0.010284714 0.008731329 0.003066060 0.034807971 0.045585624 0.001291844 -0.008075756 -0.003975697 -0.002522613 -0.021459417 0.022927500 -0.004762624 0.003131070 -0.007070552 0.002064579 -0.009745319 -0.006674683 0.007453403 -0.003696774 0.004096404 -0.010065251 0.006358752 0.009424189 0.000644433 -0.003007444 0.000098737 -0.000313507 -0.007712540 -0.004834329 -0.000119733 -0.000268930 0.000741492 0.002877965 -0.003534578 -0.004191854 -0.000293598 -0.000694527 -0.000225639 0.000098709 0.002100970 -0.005809971 0.000246441 0.001201946 0.007747528 0.005250474 0.001570541 -0.007322719 -0.002487375 0.001755588 0.000189128 -0.001465225 0.000735297 -0.000019829 0.002123406 0.000775877 -0.004360867 -0.000007402 0.058146755 0.012173532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1512.76426051686 -1512.76427864059 -0.000018123728 -1512.76427790606 0.000000734532 -1512.76427894186 -0.000001035808 -1512.76427896781 -0.000000025949 -1512.76427898085 -0.000000013038 -1512.76427898190 -0.000000001046 -1512.76427898197 -0.000000000070 -1512.76427898200 -0.000000000036 -1512.76427898 9 1.506890570850e+03 -7.721524650591e+03 2.617764503883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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 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 -88.107598 -18.808354 -18.802929 -18.791537 -18.780162 -18.753850 -14.086384 -14.036197 -14.029012 -14.019660 -14.018543 -10.056947 -10.023477 -9.996224 -9.993477 -9.986446 -9.982777 -9.981391 -9.975300 -9.973553 -9.959975 -9.959337 -9.924595 -7.708590 -5.731733 -5.726028 -5.718641 -1.014161 -0.997736 -0.969073 -0.956240 -0.946207 -0.933863 -0.916591 -0.856193 -0.848028 -0.826184 -0.746563 -0.731239 -0.719362 -0.709501 -0.655792 -0.635991 -0.608878 -0.600573 -0.590041 -0.574855 -0.547909 -0.532483 -0.521156 -0.514339 -0.500365 -0.497413 -0.486886 -0.466458 -0.459965 -0.449557 -0.440758 -0.434672 -0.425251 -0.413794 -0.408301 -0.398020 -0.394476 -0.391982 -0.388998 -0.383983 -0.374835 -0.363167 -0.359193 -0.352230 -0.329475 -0.324779 -0.320117 -0.306907 -0.302688 -0.293474 -0.281953 -0.270333 -0.264846 -0.257616 -0.255246 -0.248565 -0.245685 -0.240709 -0.236554 -0.231637 -0.218207 -0.209251 -0.091045 -0.061462 -0.028649 -0.014483 -0.005489 -0.003580 0.007775 0.026159 0.037140 0.046065 0.059908 0.073452 0.075787 0.082355 0.089531 0.099497 0.105057 0.109085 0.112176 0.114698 0.123680 0.130234 0.135484 0.139694 0.144009 0.155546 0.156822 0.162122 0.168651 0.175886 0.186226 0.192205 0.195421 0.203586 0.207439 0.220391 0.220500 0.229234 0.231098 0.236966 0.242789 0.249872 0.254245 0.261841 0.267411 0.274000 0.284868 0.288073 0.291862 0.304461 0.308641 0.313819 0.322741 0.325139 0.330770 0.342198 0.347164 0.351537 0.354427 0.362868 0.366928 0.373822 0.386739 0.389756 0.393911 0.399255 0.411275 0.418282 0.427408 0.433244 0.442484 0.447922 0.452811 0.458387 0.461621 0.475371 0.489262 0.491923 0.506240 0.512641 0.523599 0.541607 0.551477 0.568680 0.578408 0.580418 0.591419 0.608869 0.611431 0.623996 0.631862 0.647685 0.661819 0.670121 0.679579 0.686427 0.706283 0.714495 0.737628 0.741798 0.752067 0.774216 0.786325 0.796855 0.802896 0.805398 0.811195 0.833784 0.837922 0.844831 0.865577 0.867414 0.882501 0.901761 0.907223 0.928075 0.937799 0.944387 0.955520 0.984296 0.986098 0.996461 1.020678 1.045153 1.046525 1.065306 1.066925 1.077526 1.083572 1.095525 1.128846 1.133218 1.166803 1.174187 1.179095 1.195158 1.209769 1.224307 1.263823 1.269090 1.303503 1.346685 1.387688 1.405054 1.418159 1.445777 1.505320 1.648176 1.719767 1.731600 1.760741 1.791524 5.107436 5.127091 5.215353 7.441806 22.329601 22.345752 22.401919 22.443927 22.479660 22.500644 22.542537 22.551338 22.577703 22.608339 22.634427 22.703171 31.431558 31.468542 31.503345 31.515864 31.543627 41.496218 41.502017 41.518101 41.524553 41.530751 191.698173 121.096037 29.116478 29.117196 29.118022 29.117883 29.117682 22.043803 22.046084 22.046009 22.045760 22.046947 15.960493 15.959249 15.952695 15.954968 15.955197 15.957896 15.956121 15.958001 15.957581 15.957671 15.951391 15.956259 18.392795 17.452880 17.461786 17.472303 2.413085 2.126111 1.988669 2.553302 2.576563 2.775882 1.867991 2.033424 2.078888 2.136580 1.954162 1.823862 1.877038 1.819654 1.758587 1.671427 1.782284 1.719594 1.779959 1.750305 1.671208 1.738504 1.548597 1.467777 1.618289 1.516150 1.559534 1.665171 1.692555 1.644503 1.455790 1.363567 1.539904 1.472738 1.556856 1.482622 1.394444 1.943075 1.586580 1.288796 1.502739 1.459117 1.464151 1.595447 2.123385 1.584383 2.141734 2.002393 1.914999 2.134374 2.025880 2.252000 2.103939 1.865388 1.625143 2.146504 1.977314 2.158033 2.393301 2.304810 1.983921 1.823111 1.763922 1.870024 1.922011 2.419438 1.928022 1.932322 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2.892272 2.757758 2.937262 2.865441 3.067738 2.953121 2.805860 2.843371 2.535320 2.798296 2.946912 2.789516 2.858258 2.962219 2.974100 2.887952 2.898287 2.875915 3.042655 2.702858 3.007633 3.138253 2.914969 3.243295 3.064024 3.850857 3.558918 3.909700 3.961642 4.345309 5.111190 5.108794 4.948215 5.161423 4.946934 13.839320 13.880770 13.875998 29.777241 57.399303 57.404141 57.414151 57.400945 57.398122 57.410614 57.392874 57.395870 57.403353 57.393855 57.373808 57.393818 80.074277 80.073112 80.071171 80.069560 80.068859 105.846992 105.848228 105.845876 105.845119 105.844782 495.268891 1.506890570850D+03 PT9151.100S 2018-04-12T17:34:09.000+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 S O O O O O N N N N N 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 0.353001 -0.281687 -0.444255 -0.418646 -0.276661 -0.244410 -0.224018 -0.037453 -0.042587 0.001055 -0.610590 -0.192447 -0.124817 -0.077576 -0.118240 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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 S O O O O O N N N N N 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 0.286263 -0.280647 -0.457520 -0.431873 -0.289795 -0.278251 -0.205463 -0.042070 -0.043184 0.004229 -0.615381 -0.174783 -0.129015 -0.096533 -0.139784 -0.351946 0.127954 -0.222506 0.115210 -0.360606 0.309244 -0.379876 -0.822498 0.300325 0.293545 0.285118 0.302880 0.257198 0.274874 0.365849 0.351291 0.305228 0.248418 0.340521 0.343672 0.282549 0.282862 0.244498 0.00000 5.38039097e-01 1.50757600e+00 2.10113308e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3676 3.8319 0.0534 4.0689 -110.5886 -149.0176 -141.9033 0.4935 -8.9487 3.9489 23.2479 -15.1811 -8.0668 0.4935 -8.9487 3.9489 239.9661 102.7355 55.0377 41.3274 70.7349 -112.9865 62.5694 20.0876 15.4213 8.9834 -9707.8181 -1364.9566 -691.5276 162.2697 -701.1134 -34.6080 -66.1364 -151.2667 -79.7097 -2665.2647 -2129.5835 -324.7766 25.9420 -97.9249 -15.9511 0 -1512.764279 4.704E-9 2.467E-5 17.2842547,-11.2867934,-5.9974613,0.3668731,-6.6531656,2.9359135 C01 [X(C12H15N5O5S1)] 0.5380391 1.507576 0.0210113 @ -0.000025349 -0.000014920 -0.000013489 -0.000030327 -0.000034402 0.000042398 0.000041446 0.000023782 -0.000003490 -0.000002197 0.000013709 -0.000011221 0.000026905 0.000024235 -0.000007102 -0.000011948 -0.000040421 0.000005324 0.000009900 0.000026732 -0.000002392 -0.000000111 -0.000027975 -0.000008061 0.000005324 -0.000004399 -0.000005405 -0.000022060 -0.000034104 -0.000003540 -0.000014330 0.000014781 0.000002058 -0.000043050 -0.000066891 -0.000015030 0.000025266 0.000015398 0.000095099 0.000005300 0.000006820 -0.000017251 0.000023799 0.000037485 -0.000094366 -0.000057675 -0.000039709 0.000015680 0.000002394 -0.000004156 0.000013933 0.000021509 -0.000013917 -0.000009772 -0.000048802 0.000013719 -0.000014997 0.000072868 0.000027649 0.000003555 0.000036595 0.000062277 -0.000029598 -0.000003779 -0.000003285 0.000033377 0.000000050 -0.000007861 -0.000001362 -0.000005721 0.000021608 0.000004731 0.000004213 0.000013485 -0.000012168 -0.000006645 -0.000017837 0.000011781 0.000004133 0.000003382 0.000011448 0.000003910 -0.000003605 -0.000005275 0.000009563 0.000008241 -0.000008219 -0.000022908 -0.000011704 0.000031379 -0.000006038 0.000006743 -0.000002671 0.000003251 -0.000006729 -0.000013690 -0.000001313 -0.000002109 0.000011116 0.000004811 0.000016039 0.000007328 -0.000000208 0.000014494 -0.000010593 -0.000001851 -0.000002958 0.000004122 -0.000001752 -0.000011944 -0.000000657 0.000004827 -0.000001652 -0.000002980 326.2238999999998 AuxInfo=1/0/N:23,16,22,18,15,19,13,12,17,20,14,21,11,9,10,8,7,4,3,6,5,2,1/CRV:3.3,4.3,6.3,9.3,10.3,12.3,14.2,15.2,16.2,20.1/rA:38SOOOOO1NN2N2N2NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s2s7s12;s2s13;s5s15;s7s9;s7s8;s8s17;s1s10s19;s5s6s11;s9s10;s1;s12;s13;s14;s15;s16;s16;s3;s4;s18;s22;s11;s11;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000290109 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H15N5O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2238999999998 0 1 AuxInfo=1/0/N:23,16,22,18,15,19,13,12,17,20,14,21,11,9,10,8,7,4,3,6,5,2,1/CRV:3.3,4.3,6.3,9.3,10.3,12.3,14.2,15.2,16.2,20.1/rA:38SOOOOO1NN2N2N2NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s2s7s12;s2s13;s5s15;s7s9;s7s8;s8s17;s1s10s19;s5s6s11;s9s10;s1;s12;s13;s14;s15;s16;s16;s3;s4;s18;s22;s11;s11;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20907.inp" -scrdir="/scratch/" chk=000290109-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 000290109 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 32 16 16 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 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 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 0.000083 0.077264 0.028049 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.464067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2084.1053007790 268 624 268 89 89 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 38 38 38 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 0 326.2238999999998 AuxInfo=1/0/N:23,16,22,18,15,19,13,12,17,20,14,21,11,9,10,8,7,4,3,6,5,2,1/CRV:3.3,4.3,6.3,9.3,10.3,12.3,14.2,15.2,16.2,20.1/rA:38SOOOOO1NN2N2N2NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s2s7s12;s2s13;s5s15;s7s9;s7s8;s8s17;s1s10s19;s5s6s11;s9s10;s1;s12;s13;s14;s15;s16;s16;s3;s4;s18;s22;s11;s11;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.317040 0.000000 8.319614 3.207712 0.000000 7.224444 3.212503 3.695088 0.000000 10.697491 3.771092 3.998000 4.145336 0.000000 11.059257 4.255057 5.873936 5.025861 2.363427 0.000000 5.049804 2.383494 3.721263 3.399445 5.816829 6.467906 0.000000 3.350172 4.166036 5.996491 4.697744 7.651354 7.788175 2.299320 0.000000 4.671377 4.492181 3.991439 4.684391 7.343713 8.522976 2.481417 3.650331 0.000000 2.757550 6.440342 6.419322 6.310036 9.547268 10.466327 4.086317 3.772843 2.452003 0.000000 12.380210 5.710390 6.172345 5.493182 2.273704 2.350901 7.740976 9.298921 9.391894 11.466781 0.000000 7.141636 2.432769 1.463379 2.496238 4.140963 5.616159 2.521186 4.702262 3.246275 5.523878 6.200284 0.000000 7.844112 2.420827 2.443563 1.465982 3.105341 4.437570 3.275591 5.133464 4.557442 6.605089 4.900820 1.551641 0.000000 6.501365 1.457025 2.478616 3.195441 4.601817 5.551821 1.486527 3.734647 3.093580 5.216816 6.691102 1.559830 2.439994 0.000000 8.268649 1.505206 3.081948 2.506680 2.474703 3.255021 3.422341 5.178550 5.282561 7.313153 4.340770 2.435669 1.540488 2.422723 0.000000 9.631291 2.455109 3.202522 3.828699 1.480552 2.767511 4.634635 6.541483 6.273535 8.488671 3.631309 3.257642 2.591513 3.346983 1.540030 0.000000 4.103615 3.729444 4.248464 4.146310 6.970684 7.803298 1.396790 2.333884 1.364141 2.710980 8.924368 3.163542 4.189004 2.557843 4.666130 5.841564 0.000000 4.638135 2.832847 4.987780 3.841653 6.366303 6.518131 1.408741 1.346300 3.581173 4.508612 8.061183 3.717902 4.044574 2.606213 3.893702 5.220150 2.246235 0.000000 2.806820 4.574236 5.624113 4.844482 7.976582 8.496567 2.250124 1.406391 2.497349 2.403993 9.784495 4.429370 5.197692 3.695000 5.557481 6.861861 1.431248 2.175170 0.000000 1.804382 5.941638 6.586520 5.933711 9.255528 9.881133 3.571398 2.599032 2.867191 1.365376 11.075858 5.487377 6.362396 4.934292 6.883204 8.170035 2.415389 3.584401 1.421190 0.000000 11.307424 4.437811 5.325523 4.754486 1.416459 1.255446 6.582333 8.142446 8.377543 10.448487 1.374893 5.258211 4.034163 5.526014 3.170581 2.444352 7.830801 6.865861 8.673001 10.006318 0.000000 4.031375 5.796030 5.260210 5.737518 8.671276 9.828285 3.615927 4.109443 1.365442 1.370207 10.679589 4.551014 5.800249 4.432168 6.594050 7.630365 2.261337 4.445332 2.728617 2.359713 9.691889 0.000000 1.882836 8.760715 9.231804 8.480677 12.032100 12.630832 6.396230 5.072280 5.313074 2.899960 13.792855 8.197399 9.063783 7.748105 9.675107 10.985280 5.203250 6.268622 4.197521 2.825439 12.766040 4.248386 0.000000 6.544161 3.318891 2.133098 2.583751 5.080269 6.552949 2.592017 4.534425 2.603458 4.761161 7.022453 1.102660 2.204433 2.221631 3.374227 4.320147 2.756112 3.820770 4.005592 4.866120 6.170354 3.772944 7.445170 0.000000 8.786905 3.351857 2.539815 2.049461 2.732487 4.475516 4.316983 6.199235 5.294721 7.397179 4.393154 2.200510 1.098881 3.380594 2.205244 2.706289 5.119520 5.139308 6.185747 7.274177 3.780053 6.501538 9.912078 2.741317 0.000000 6.811299 2.098424 2.549727 4.255762 5.082494 6.114852 2.118700 4.258167 3.150136 5.339836 7.277268 2.217359 3.341156 1.104950 3.194921 3.723934 2.878114 3.241745 4.075214 5.198618 6.086837 4.456890 7.945637 2.840233 4.135759 0.000000 8.428906 2.109978 4.151839 2.595003 2.725631 2.720042 3.905482 5.250407 5.987244 7.803744 4.069337 3.357776 2.205402 3.231851 1.103145 2.180797 5.193871 4.008556 5.857850 7.214990 2.910153 7.236993 9.950873 4.153717 2.802032 4.086345 0.000000 9.952080 2.639848 4.054693 4.643448 2.126763 2.473356 5.000933 6.744190 6.844269 8.988630 3.885316 4.080852 3.521499 3.785865 2.169342 1.102866 6.293338 5.397959 7.213112 8.570914 2.580170 8.200500 11.393853 5.164474 3.774937 4.021958 2.515646 0.000000 9.722315 2.783055 2.472927 4.205546 2.059359 3.788538 4.687649 6.803761 5.951681 8.297394 4.309387 2.988708 2.781889 3.247168 2.192622 1.100002 5.744252 5.521552 6.918453 8.145151 3.299937 7.308159 10.941955 4.053772 2.770054 3.376361 3.100177 1.820347 0.000000 8.156159 3.865630 0.990175 4.392246 4.962198 6.835006 3.911415 6.147240 3.594820 6.022581 7.137889 2.016128 3.294425 2.852688 3.984315 4.128226 4.142622 5.279217 5.569489 6.372004 6.302402 4.765941 8.900308 2.298541 3.424649 2.654779 5.052128 4.901974 3.323880 0.000000 6.438120 2.945781 4.109003 0.992394 4.697203 5.240447 2.792986 3.785376 4.382246 5.798829 6.072942 2.731849 2.033279 2.953562 2.654202 4.151045 3.596461 2.971852 4.091079 5.248808 5.196768 5.391263 7.815649 2.782637 2.889571 4.055902 2.604923 4.794938 4.595651 4.731170 0.000000 5.514590 2.551679 5.290385 3.929141 5.959934 5.765269 2.179685 2.167802 4.569800 5.591516 7.503114 4.076027 4.080314 2.904102 3.562458 4.840659 3.277933 1.086612 3.234939 4.623516 6.270537 5.510311 7.229820 4.407957 5.163820 3.570540 3.455204 4.855396 5.322504 5.734877 3.062581 0.000000 4.851988 6.574941 5.541762 6.420657 9.201982 10.546178 4.544685 5.202272 2.097125 2.094903 11.241126 5.068470 6.395110 5.151410 7.291854 8.212736 3.258910 5.486428 3.821559 3.325807 10.311040 1.093550 4.696233 4.240337 6.967443 5.066562 8.015528 8.839025 7.771930 4.896608 6.201764 6.535004 0.000000 12.638342 6.062520 5.985550 5.585518 2.399361 3.243589 7.978226 9.668732 9.400552 11.535745 1.017137 6.168027 4.933149 6.867646 4.641290 3.876016 9.071488 8.446736 10.022259 11.257444 2.084513 10.669953 13.953172 6.931021 4.226266 7.424658 4.553850 4.328452 4.336747 6.912889 6.292327 7.998776 11.145130 0.000000 12.995482 6.432879 7.145398 6.178858 3.221946 2.614550 8.475067 9.882420 10.236709 12.238391 1.015974 7.090446 5.733302 7.503126 5.103616 4.484364 9.691186 8.667395 10.465501 11.773920 2.064923 11.513158 14.466081 7.897083 5.284507 8.121093 4.663002 4.592539 5.241101 8.118725 6.697942 8.028687 12.115404 1.767670 0.000000 2.479831 8.835742 9.019083 8.198097 11.889337 12.624460 6.468136 5.369349 5.169659 2.791337 13.615006 7.999947 8.842505 7.760304 9.613574 10.933510 5.219237 6.481672 4.375220 3.003965 12.663912 4.032822 1.098449 7.144096 9.608855 8.025407 9.911832 11.439991 10.863026 8.674354 7.622788 7.479626 4.354825 13.708703 14.305028 0.000000 2.480144 8.827327 9.148126 8.837414 12.169072 12.858581 6.466159 5.363584 5.162198 2.778417 14.042989 8.240348 9.256883 7.736087 9.832528 11.051067 5.214752 6.474220 4.370543 2.997758 12.977146 4.020860 1.098429 7.521169 10.103124 7.780657 10.206230 11.434218 10.917430 8.723209 8.201296 7.464541 4.339767 14.183389 14.759811 1.797042 0.000000 2.416752 9.640692 10.275657 9.339138 12.948649 13.429254 7.308023 5.764124 6.384146 3.992427 14.649229 9.198908 9.995859 8.703288 10.562756 11.907107 6.184945 7.033917 5.068976 3.773014 13.619992 5.346752 1.100907 8.463137 10.862120 8.924476 10.767453 12.280416 11.915394 9.972404 8.632865 7.930174 5.787380 14.845308 15.284263 1.814080 1.814199 0.000000 C12H15N5O5S 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 0 326.2238999999998 AuxInfo=1/0/N:23,16,22,18,15,19,13,12,17,20,14,21,11,9,10,8,7,4,3,6,5,2,1/CRV:3.3,4.3,6.3,9.3,10.3,12.3,14.2,15.2,16.2,20.1/rA:38SOOOOO1NN2N2N2NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s2s7s12;s2s13;s5s15;s7s9;s7s8;s8s17;s1s10s19;s5s6s11;s9s10;s1;s12;s13;s14;s15;s16;s16;s3;s4;s18;s22;s11;s11;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7098712 0.0934610 0.0880329 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= 14878 NPrTT= 75993 LenC2= 11988 LenP2D= 37557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.69D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 248 249 249 249 250 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1512.38632710296 -1512.24445040691 0.141876696053 -1512.65560907863 -0.411158671720 -1512.62631616225 0.029292916382 -1512.71864992796 -0.092333765707 -1512.76303722454 -0.044387296584 -1512.76399263730 -0.000955412759 -1512.76414694742 -0.000154310121 -1512.76416718561 -0.000020238192 -1512.76416100373 0.000006181877 -1512.76415922989 0.000001773848 -1512.76416252112 -0.000003291230 -1512.76416363504 -0.000001113920 -1512.76416380976 -0.000000174726 -1512.76416381115 -0.000000001386 -1512.76416381140 -0.000000000247 -1512.76416381139 0.000000000007 -1512.76416381139 0.000000000001 -1512.76416381 18 1.506891131532e+03 -7.721525775302e+03 2.617765179180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 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= 700000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 5.23D+02 1.57D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.08D+02 3.10D+00. 114 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.29D+00 1.61D-01. 114 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 9.80D-04 2.33D-03. 100 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.05D-07 7.49D-05. 16 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.51D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 3.61D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 575 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.851 -3.336 187.807 10.452 3.724 119.726 474.244 -23.285 416.138 31.211 20.704 206.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4842.100S 2018-04-12T17:54:30.000+02:00 -88.10758 -18.80836 -18.80289 -18.79155 -18.78016 -18.75386 -14.08638 -14.03619 -14.02899 -14.01965 -14.01854 -10.05695 -10.02347 -9.99621 -9.99347 -9.98644 -9.98278 -9.98137 -9.97529 -9.97354 -9.95997 -9.95933 -9.92459 -7.70858 -5.73172 -5.72602 -5.71863 -1.01416 -0.99772 -0.96907 -0.95624 -0.94620 -0.93386 -0.91658 -0.85619 -0.84802 -0.82618 -0.74656 -0.73124 -0.71937 -0.70950 -0.65579 -0.63599 -0.60887 -0.60057 -0.59004 -0.57485 -0.54791 -0.53248 -0.52115 -0.51434 -0.50037 -0.49741 -0.48688 -0.46646 -0.45996 -0.44955 -0.44075 -0.43466 -0.42525 -0.41379 -0.40830 -0.39802 -0.39447 -0.39198 -0.38900 -0.38398 -0.37483 -0.36316 -0.35919 -0.35223 -0.32947 -0.32478 -0.32012 -0.30691 -0.30268 -0.29347 -0.28194 -0.27033 -0.26485 -0.25762 -0.25524 -0.24856 -0.24568 -0.24070 -0.23656 -0.23164 -0.21820 -0.20924 -0.09104 -0.06146 -0.02864 -0.01449 -0.00549 -0.00358 0.00778 0.02617 0.03715 0.04608 0.05992 0.07346 0.07579 0.08236 0.08954 0.09951 0.10506 0.10910 0.11218 0.11471 0.12368 0.13024 0.13549 0.13971 0.14400 0.15555 0.15683 0.16212 0.16865 0.17589 0.18622 0.19224 0.19544 0.20363 0.20747 0.22043 0.22050 0.22925 0.23111 0.23701 0.24279 0.24988 0.25429 0.26185 0.26743 0.27403 0.28490 0.28810 0.29188 0.30447 0.30866 0.31385 0.32277 0.32514 0.33076 0.34221 0.34717 0.35156 0.35443 0.36292 0.36692 0.37385 0.38676 0.38978 0.39394 0.39926 0.41128 0.41829 0.42744 0.43323 0.44248 0.44792 0.45284 0.45840 0.46162 0.47540 0.48928 0.49192 0.50627 0.51265 0.52363 0.54162 0.55149 0.56868 0.57839 0.58043 0.59143 0.60888 0.61144 0.62402 0.63188 0.64769 0.66183 0.67012 0.67957 0.68646 0.70629 0.71451 0.73768 0.74180 0.75209 0.77422 0.78633 0.79688 0.80291 0.80540 0.81119 0.83380 0.83793 0.84483 0.86557 0.86742 0.88251 0.90177 0.90722 0.92808 0.93780 0.94440 0.95553 0.98436 0.98612 0.99648 1.02064 1.04515 1.04653 1.06531 1.06693 1.07753 1.08357 1.09550 1.12886 1.13325 1.16682 1.17421 1.17911 1.19518 1.20979 1.22431 1.26382 1.26908 1.30350 1.34671 1.38770 1.40506 1.41820 1.44577 1.50534 1.64820 1.71976 1.73161 1.76074 1.79151 5.10742 5.12711 5.21535 7.44180 22.32960 22.34576 22.40193 22.44394 22.47967 22.50065 22.54255 22.55134 22.57771 22.60834 22.63443 22.70318 31.43157 31.46855 31.50336 31.51587 31.54364 41.49621 41.50200 41.51811 41.52456 41.53076 191.69818 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 S O O O O O N N N N N 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 0.286313 -0.280781 -0.457534 -0.431898 -0.289778 -0.278241 -0.205426 -0.042070 -0.043294 0.004162 -0.615357 -0.175095 -0.128825 -0.096189 -0.139595 -0.352075 0.127998 -0.222545 0.115020 -0.360524 0.309246 -0.379693 -0.822527 0.300392 0.293522 0.285022 0.302843 0.257220 0.274848 0.365862 0.351272 0.305272 0.248381 0.340508 0.343655 0.282545 0.282871 0.244499 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 S O O O O O N N N N N C C C C C C C C C C C C 0.286313 -0.280781 -0.091673 -0.080626 -0.289778 -0.278241 -0.205426 -0.042070 -0.043294 0.004162 0.068806 0.125297 0.164696 0.188833 0.163248 0.179992 0.127998 0.082727 0.115020 -0.360524 0.309246 -0.131313 -0.012612 0.00000 -5.32972573e-01 1.46879868e+00 3.48851741e-01 3.01850909e+02 -3.33648603e+00 1.87806746e+02 1.04522347e+01 3.72407917e+00 1.19726403e+02 -8.2147 -6.9161 -0.0019 -0.0017 -0.0014 4.1788 7.4954 24.5138 33.0826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.1360 24.4994 32.9416 43.1478 51.6432 66.7241 75.4242 89.3346 103.6137 108.4853 131.7388 156.0987 162.9075 170.5173 213.9336 243.5512 249.6227 267.0903 283.1537 305.6215 309.7674 313.7131 328.5176 364.5842 373.7151 404.9989 427.4847 487.3105 507.9002 518.8549 529.2318 536.6057 553.5001 609.7373 624.0546 633.1031 637.0144 654.4041 663.1200 702.8348 706.3309 739.2381 783.0525 787.6298 792.5267 822.9642 832.5681 855.1132 884.0292 908.4419 920.4040 921.7333 969.1331 977.6784 990.7694 1001.1820 1006.9128 1020.4322 1027.5435 1057.2554 1084.9231 1090.6242 1097.2500 1117.0766 1150.0003 1178.0738 1179.5486 1204.8700 1224.0434 1256.1498 1263.4571 1267.7365 1283.1009 1289.2960 1294.5835 1301.8839 1307.7959 1329.6780 1340.7271 1344.5495 1362.9355 1363.9741 1378.9907 1389.8796 1392.8537 1430.0300 1433.6355 1447.7935 1455.4747 1513.9049 1536.8337 1589.1947 1694.3315 3027.2494 3030.3902 3046.8855 3063.8234 3068.0739 3115.0340 3133.7872 3152.7807 3159.6576 3170.4466 3255.6806 3539.3519 3557.7618 3571.1484 3714.8417 6.6503 6.2765 6.6722 7.1652 5.4205 5.3487 4.7962 3.2086 1.4946 3.9786 6.1642 4.8068 7.0015 7.8364 5.3798 5.5720 5.0766 5.7179 2.9660 1.7699 1.8100 2.5468 1.7807 3.4912 5.7324 10.9311 4.9075 3.7546 1.1848 1.1988 3.0340 4.4965 7.1790 8.2856 7.7165 5.9993 5.6455 7.6469 8.0005 8.3670 8.9318 4.4945 5.7696 5.0477 7.2415 9.8042 2.7191 1.4064 3.7753 5.5674 2.5349 1.6575 3.1279 1.1806 1.3113 3.4582 6.0333 4.9666 5.3800 1.9974 1.5407 3.4755 3.9522 6.3373 1.3857 3.2233 1.8583 1.3349 1.4777 1.3530 1.6105 1.5721 2.0307 3.9991 2.4126 2.0376 2.3148 1.6563 1.3710 1.1398 4.9120 1.3679 1.3566 1.4046 1.5845 4.2962 1.0524 1.0558 1.0950 9.5670 10.5891 1.2047 7.4474 1.0282 1.0872 1.0588 1.0862 1.0886 1.0882 1.1081 1.1043 1.1056 1.0923 1.0987 1.0664 1.0446 1.0667 1.1058 0.0000 0.0022 0.0043 0.0079 0.0085 0.0140 0.0161 0.0151 0.0095 0.0276 0.0630 0.0690 0.1095 0.1342 0.1451 0.1947 0.1864 0.2403 0.1401 0.0974 0.1023 0.1477 0.1132 0.2734 0.4717 1.0564 0.5284 0.5253 0.1801 0.1901 0.5007 0.7628 1.2958 1.8149 1.7706 1.4168 1.3497 1.9294 2.0728 2.4351 2.6255 1.4471 2.0844 1.8450 2.6798 3.9122 1.1105 0.6059 1.7384 2.7071 1.2652 0.8297 1.7309 0.6649 0.7584 2.0423 3.6041 3.0470 3.3468 1.3154 1.0684 2.4357 2.8035 4.6593 1.0797 2.6357 1.5233 1.1418 1.3044 1.2578 1.5147 1.4887 1.9698 3.9166 2.3823 2.0348 2.3326 1.7254 1.4520 1.2140 5.3760 1.4994 1.5199 1.5987 1.8111 5.1763 1.2744 1.3039 1.3667 12.9188 14.7354 1.7926 12.5966 5.5515 5.8824 5.7912 6.0072 6.0373 6.2214 6.4113 6.4674 6.5029 6.4687 6.8611 7.8706 7.7905 8.0147 8.9913 0.1699 0.4171 1.3718 1.4800 6.0485 6.6290 2.6417 0.8063 1.0572 0.7984 3.1982 2.5995 2.0440 7.8130 15.9709 0.8232 1.9750 3.8658 4.5998 95.3759 37.0439 93.9214 86.6147 18.3630 7.3235 0.5632 10.0340 11.6664 212.2710 120.1886 13.5918 1.2069 9.9581 1.4016 1.3721 3.8946 17.7899 2.7677 1.1286 14.0801 40.5463 29.0188 34.6266 38.0883 15.5970 7.1577 33.4628 17.1477 24.9995 68.6966 40.8269 29.4438 43.9477 6.9257 12.3434 91.3909 50.9519 308.6665 90.8870 19.0701 19.0108 33.6486 19.6920 43.5214 7.9290 158.7630 67.9664 60.5934 5.0026 19.5282 2.3624 14.6139 23.3782 43.5122 133.3518 33.6853 288.3743 49.4564 31.5786 2.3090 26.4774 2.4022 32.4179 45.0070 32.7072 49.9016 14.6304 31.1173 27.1810 185.5948 135.0171 102.9107 352.2841 21.8372 14.1879 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