Gaussian 09 GINC-KIMIK2026 CBGUSER 000254316 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.26179999999977 0 1 AuxInfo=1/0/N:23,22,15,19,21,20,17,14,18,16,13,8,9,10,12,11,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:41SO1O1NNNN2C3C3C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s3s4s5;s1s6s7;;s1s13;s4;;s13s16;s16;s5;s13;s18s20;s16;s18;s6;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12760.inp" -scrdir="/scratch/" chk=000254316.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254316 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 32 16 16 14 14 14 14 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 1 31.9720718 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 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 1.0078250 0 0 0 2 2 2 2 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 12 14 10 11 9 11 15 10 11 19 8 12 24 9 12 9 10 14 17 20 25 26 27 28 29 17 18 22 30 21 23 31 32 33 21 34 35 36 37 38 39 40 41 1.7372 1.8255 1.2138 1.2161 1.3904 1.4331 1.4828 1.4414 1.4259 1.4896 1.409 1.3839 1.0068 1.3936 1.3741 1.423 1.4428 1.4912 1.4037 1.4016 1.1096 1.1095 1.1045 1.1074 1.1045 1.4 1.4142 1.4948 1.0896 1.4015 1.4943 1.1067 1.1037 1.1037 1.3964 1.0889 1.0895 1.0996 1.0997 1.0978 1.0996 1.0978 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 11 10 10 11 8 8 12 9 6 6 9 4 4 7 2 2 5 3 3 4 1 1 6 14 14 17 1 1 1 13 13 25 4 4 4 27 27 28 17 17 18 13 13 16 16 16 21 5 5 5 31 31 32 13 13 21 18 18 20 16 16 16 36 36 37 18 18 18 39 39 40 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 11 15 15 11 19 19 12 24 24 12 9 10 10 7 8 8 5 8 8 4 5 5 6 7 7 17 20 20 13 25 26 25 26 26 27 28 29 28 29 29 18 22 22 16 30 30 21 23 23 31 32 33 32 33 33 21 34 34 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 102.699 119.789 120.4162 119.7948 126.3804 118.2364 115.3832 106.232 124.3119 129.4561 104.4535 105.9744 129.8449 124.1807 128.9334 120.6098 110.4569 120.2881 128.024 111.6879 120.342 122.3059 117.3521 122.0448 125.072 112.8832 120.1222 120.2902 119.5875 103.6032 110.4408 110.4507 113.355 113.3792 105.7026 110.2346 110.0849 110.2307 108.8942 108.4565 108.8986 119.5522 119.644 120.8037 120.7455 119.6407 119.6137 119.2958 120.8961 119.8081 109.8892 110.3926 110.3935 108.9059 108.9049 108.3111 119.8897 120.3539 119.7563 120.9291 119.7631 119.3079 111.2812 111.2459 112.7348 107.3088 107.0083 106.9672 111.2833 112.7093 111.2703 107.0012 107.2897 106.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 11 11 15 15 9 9 15 15 9 9 9 11 11 11 11 11 19 19 10 10 19 19 10 10 10 11 11 11 12 12 24 24 8 8 24 24 12 12 9 9 6 6 10 10 6 6 9 9 17 17 17 20 20 20 14 14 20 20 14 14 17 17 18 18 22 22 17 17 22 22 17 17 17 18 18 18 16 16 23 23 16 16 16 21 21 21 13 13 34 34 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 12 12 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 15 15 10 10 10 10 11 11 11 11 19 19 19 19 19 19 8 8 8 8 12 12 12 12 9 9 12 12 9 9 9 9 10 10 10 10 14 14 14 14 14 14 17 17 17 17 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 6 7 13 25 26 7 8 7 8 3 5 3 5 27 28 29 27 28 29 2 8 2 8 3 4 3 4 31 32 33 31 32 33 9 10 9 10 1 7 1 7 4 8 1 6 4 7 4 7 2 5 2 5 1 25 26 1 25 26 16 30 16 30 21 34 21 34 13 30 13 30 21 23 21 23 36 37 38 36 37 38 20 35 20 35 39 40 41 39 40 41 18 35 18 35 -179.841 0.1856 -179.9509 58.3495 -58.2175 -179.9963 0.0183 -0.0504 179.9642 179.9983 -0.0244 0.0521 -179.9707 -59.8873 179.9635 59.8114 120.0586 -0.0906 -120.2427 179.9896 0.0087 0.0023 -179.9786 179.9875 0.0107 -0.0248 179.9984 0.018 -120.121 120.1563 -179.9708 59.8902 -59.8324 -0.0104 179.989 179.9685 -0.0322 -179.9735 0.0028 0.0491 -179.9745 -179.9994 -0.0127 179.9815 0.0061 -179.9974 0.0147 0.0032 -179.9847 0.0058 179.9849 -179.995 -0.0159 89.8666 -150.4058 -29.8857 -90.1722 29.5554 150.0755 179.8094 -0.2835 -0.152 179.7551 -179.8018 0.2688 0.1595 -179.7698 0.0559 -179.8512 -179.9694 0.1235 0.0321 -179.9723 -179.9423 0.0533 120.3056 -120.0896 0.0689 -59.72 59.8848 -179.9567 -0.0236 179.9462 179.9807 -0.0495 59.7868 179.9982 -59.8117 -120.2175 -0.0062 120.184 -0.0727 179.9573 179.8571 -0.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12212 LenP2D= 37552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.97D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00506 0.00597 0.00834 0.00841 0.00877 0.00993 0.01157 0.01193 0.01249 0.01307 0.01462 0.01501 0.01521 0.01524 0.01612 0.01658 0.01716 0.01737 0.01760 0.01916 0.01976 0.02049 0.02066 0.02090 0.02097 0.02110 0.02170 0.04613 0.06358 0.07164 0.07174 0.07195 0.07205 0.07336 0.07376 0.07569 0.07600 0.09570 0.13773 0.14829 0.15483 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16035 0.16141 0.16229 0.20488 0.22373 0.23436 0.23993 0.24586 0.24686 0.24990 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25181 0.26103 0.26305 0.27641 0.31499 0.32612 0.32649 0.32887 0.32961 0.32964 0.33093 0.33188 0.33192 0.33273 0.33283 0.33529 0.33718 0.33721 0.33728 0.33811 0.33926 0.34104 0.34158 0.34854 0.34895 0.35043 0.35132 0.37459 0.38998 0.39186 0.40005 0.41124 0.41462 0.41524 0.41648 0.44536 0.45241 0.45726 0.45835 0.46370 0.46612 0.47862 0.49147 0.49865 0.81224 0.97926 RFO step: Lambda=-1.75535825D-06. 1 2 3 0.00184315 0.00000394 0.00000000 0.00000169 0.00000096 0.00000096 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 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 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 3.39543 3.65809 2.40068 2.38995 2.61823 2.68156 2.78778 2.72704 2.68960 2.79876 2.65236 2.62133 1.92687 2.62835 2.57632 2.64754 2.71184 2.84352 2.68021 2.67632 2.07826 2.07842 2.08441 2.07795 2.08440 2.67277 2.70203 2.86855 2.07412 2.67755 2.86791 2.07846 2.08296 2.08299 2.66575 2.07181 2.07196 2.09191 2.09197 2.08429 2.09213 2.08417 2.09205 1.71767 2.08775 2.10698 2.08846 2.21619 2.05299 2.01400 1.86837 2.18120 2.23362 1.81733 1.83200 2.28342 2.16777 2.21096 2.12087 1.95136 2.13832 2.20854 1.93632 2.12779 2.11793 2.03747 2.13659 2.19086 1.95573 2.10663 2.10808 2.06847 1.90221 1.83851 1.83854 1.98165 1.98356 1.90811 1.92157 1.87686 1.92150 1.92326 1.89749 1.92329 2.07781 2.09823 2.10715 2.12947 2.07693 2.07678 2.07427 2.10874 2.10017 1.87112 1.92163 1.92149 1.93035 1.93035 1.88922 2.09559 2.09156 2.09603 2.12075 2.07698 2.08545 1.94768 1.94659 1.94284 1.86080 1.88146 1.88062 1.94709 1.94168 1.94696 1.88200 1.86015 1.88220 -3.13158 0.00740 3.12703 0.99483 -1.02168 -3.14057 0.00106 0.00013 -3.14143 3.14018 0.00009 -0.00052 -3.14061 -1.04658 3.14090 1.04520 2.09411 -0.00159 -2.09730 3.13947 0.00269 -0.00158 -3.13836 3.14093 -0.00215 -0.00119 3.13892 -0.00083 -2.10167 2.09993 3.14124 1.04040 -1.04119 -0.00181 -3.14053 3.13896 0.00024 3.14007 0.00076 -0.00067 -3.13997 3.13978 -0.00184 -3.13859 0.00063 -3.13931 0.00231 -0.00034 3.14128 0.00031 3.13686 -3.13793 -0.00138 1.56627 -2.67368 -0.47816 -1.57859 0.46464 2.66016 3.13536 -0.00560 -0.00303 3.13919 -3.13444 0.00650 0.00396 -3.13829 0.00065 -3.14157 -3.13835 0.00261 0.00080 -3.13867 3.13979 0.00032 2.10328 -2.10073 0.00037 -1.03569 1.04349 -3.13860 0.00017 -3.13922 3.13965 0.00026 1.03695 3.13935 -1.04127 -2.10249 -0.00009 2.10247 -0.00260 3.13678 3.13965 -0.00416 -0.00021 0.00008 -0.00022 -0.00041 -0.00005 0.00012 -0.00007 0.00017 0.00013 -0.00007 -0.00004 0.00005 0.00007 -0.00009 0.00007 -0.00008 0.00004 0.00012 0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00007 0.00003 0.00002 0.00006 0.00002 0.00000 0.00000 0.00000 0.00007 0.00003 0.00002 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 -0.00001 -0.00003 0.00010 -0.00002 -0.00007 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00011 0.00012 -0.00009 0.00001 0.00008 0.00008 0.00008 -0.00015 0.00007 0.00005 -0.00012 0.00009 -0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00006 0.00000 0.00005 -0.00001 -0.00001 0.00000 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-0.00065 -0.00022 -0.00025 0.00014 -0.00040 0.00000 -0.00003 0.00003 0.00012 0.00017 0.00020 0.00027 0.00026 0.00005 0.00013 0.00012 -0.00004 0.00002 -0.00010 -0.00004 -0.00021 -0.00023 -0.00031 -0.00015 -0.00017 -0.00026 0.00039 0.00033 -0.00004 -0.00010 -0.00124 0.00180 -0.00058 -0.00069 0.00002 0.00032 -0.00007 0.00003 0.00040 -0.00004 -0.00002 0.00015 0.00006 -0.00010 0.00023 -0.00023 0.00023 -0.00025 0.00011 0.00008 0.00003 0.00002 0.00000 0.00000 0.00000 0.00004 0.00008 -0.00010 0.00001 0.00008 -0.00014 0.00004 0.00000 0.00000 0.00005 0.00004 0.00002 0.00006 0.00007 0.00009 0.00006 0.00010 0.00007 0.00033 0.00024 -0.00024 -0.00001 0.00033 0.00000 -0.00033 0.00020 -0.00019 -0.00001 0.00023 0.00000 -0.00032 0.00032 0.00015 -0.00014 -0.00001 0.00029 0.00005 -0.00032 0.00021 0.00021 -0.00043 0.00030 0.00012 -0.00042 0.00002 0.00001 -0.00003 -0.00041 -0.00055 -0.00057 0.00073 0.00078 -0.00019 0.00004 0.00019 0.00007 -0.00021 0.00006 -0.00015 0.00004 0.00002 -0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00003 0.00016 0.00023 0.00013 -0.00026 -0.00036 0.00010 0.00004 -0.00006 0.00001 -0.00002 0.00004 -0.00002 0.00012 0.00011 0.00010 -0.00004 -0.00016 -0.00016 0.00015 0.00009 0.00013 -0.00016 -0.00004 -0.00018 0.00086 0.00122 -0.00003 -0.00035 0.00034 0.00014 -0.00050 0.00076 0.00012 0.00246 0.00013 0.00184 -0.00049 -0.00036 -0.00024 -0.00022 0.00027 0.00039 0.00041 0.00397 -0.00321 0.00389 -0.00328 -0.00037 0.00194 -0.00031 0.00201 -0.00006 0.00002 -0.00033 -0.00013 -0.00004 -0.00039 0.00231 0.00130 0.00094 -0.00008 -0.00104 -0.00136 0.00038 0.00007 0.00117 0.00176 -0.00054 -0.00021 -0.00202 -0.00258 -0.00110 -0.00165 -0.00364 0.00390 -0.00482 0.00271 -0.00052 -0.00103 -0.00001 -0.00038 -0.00090 0.00013 0.00032 0.00021 0.00018 0.00007 -0.00033 -0.00022 -0.00019 -0.00009 -0.00007 0.00004 -0.00012 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00013 0.00024 0.00018 0.00008 0.00018 0.00013 0.00002 0.00001 0.00002 0.00002 -0.00013 -0.00018 -0.00026 -0.00014 -0.00018 -0.00027 0.00009 0.00010 -0.00001 -0.00001 3.39419 3.65989 2.40010 2.38926 2.61825 2.68187 2.78771 2.72708 2.69000 2.79873 2.65234 2.62147 1.92694 2.62825 2.57655 2.64731 2.71207 2.84327 2.68032 2.67639 2.07829 2.07844 2.08441 2.07796 2.08440 2.67281 2.70211 2.86845 2.07413 2.67762 2.86777 2.07849 2.08296 2.08299 2.66580 2.07184 2.07198 2.09197 2.09204 2.08438 2.09219 2.08427 2.09212 1.71800 2.08799 2.10674 2.08845 2.21653 2.05299 2.01367 1.86857 2.18101 2.23360 1.81755 1.83200 2.28310 2.16809 2.21111 2.12073 1.95135 2.13860 2.20859 1.93599 2.12800 2.11814 2.03704 2.13689 2.19099 1.95531 2.10665 2.10809 2.06845 1.90180 1.83796 1.83797 1.98238 1.98434 1.90792 1.92161 1.87705 1.92157 1.92305 1.89755 1.92314 2.07785 2.09825 2.10709 2.12945 2.07690 2.07684 2.07425 2.10872 2.10021 1.87128 1.92185 1.92162 1.93009 1.92999 1.88933 2.09564 2.09150 2.09604 2.12073 2.07702 2.08543 1.94780 1.94670 1.94294 1.86075 1.88130 1.88047 1.94724 1.94177 1.94709 1.88184 1.86011 1.88202 -3.13073 0.00862 3.12700 0.99448 -1.02134 -3.14043 0.00056 0.00089 -3.14131 -3.14055 0.00021 0.00132 -3.14111 -1.04693 3.14066 1.04498 2.09438 -0.00121 -2.09689 -3.13975 -0.00052 0.00231 3.14154 3.14056 -0.00020 -0.00149 3.14093 -0.00090 -2.10165 2.09960 3.14111 1.04036 -1.04158 0.00050 -3.13924 3.13990 0.00016 3.13902 -0.00060 -0.00029 -3.13991 3.14095 -0.00008 -3.13913 0.00042 -3.14134 -0.00027 -0.00144 3.13963 -0.00332 3.14076 3.14043 0.00133 1.56575 -2.67472 -0.47817 -1.57897 0.46374 2.66029 3.13568 -0.00539 -0.00285 3.13927 -3.13476 0.00628 0.00377 -3.13837 0.00058 -3.14154 -3.13848 0.00259 0.00077 -3.13870 3.13982 0.00034 2.10341 -2.10049 0.00055 -1.03561 1.04368 -3.13847 0.00018 -3.13921 3.13967 0.00028 1.03682 3.13917 -1.04153 -2.10263 -0.00027 2.10221 -0.00251 3.13688 3.13964 -0.00417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000408 0.000057 0.009464 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.553411e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 12 14 10 11 9 11 15 10 11 19 8 12 24 9 12 9 10 14 17 20 25 26 27 28 29 17 18 22 30 21 23 31 32 33 21 34 35 36 37 38 39 40 41 1.7968 1.9358 1.2704 1.2647 1.3855 1.419 1.4752 1.4431 1.4233 1.481 1.4036 1.3871 1.0197 1.3909 1.3633 1.401 1.435 1.5047 1.4183 1.4162 1.0998 1.0999 1.103 1.0996 1.103 1.4144 1.4299 1.518 1.0976 1.4169 1.5176 1.0999 1.1023 1.1023 1.4107 1.0964 1.0964 1.107 1.107 1.103 1.1071 1.1029 1.1071 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 9 9 11 10 10 11 8 8 12 9 6 6 9 4 4 7 2 2 5 3 3 4 1 1 6 14 14 17 1 1 1 13 13 25 4 4 4 27 27 28 17 17 18 13 13 16 16 16 21 5 5 5 31 31 32 13 13 21 18 18 20 16 16 16 36 36 37 18 18 18 39 39 40 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 11 15 15 11 19 19 12 24 24 12 9 10 10 7 8 8 5 8 8 4 5 5 6 7 7 17 20 20 13 25 26 25 26 26 27 28 29 28 29 29 18 22 22 16 30 30 21 23 23 31 32 33 32 33 33 21 34 34 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 98.4154 119.6192 120.7209 119.6598 126.9786 117.6276 115.3938 107.0495 124.9738 127.9767 104.1251 104.9656 130.8301 124.2041 126.6786 121.5167 111.8048 122.5165 126.54 110.9429 121.9132 121.3484 116.7383 122.4178 125.5272 112.0549 120.7009 120.7839 118.5149 108.9888 105.3387 105.3407 113.5404 113.6495 109.3267 110.0977 107.5361 110.0938 110.1948 108.7183 110.1965 119.0497 120.2196 120.7306 122.0096 118.9996 118.9908 118.8468 120.822 120.331 107.2072 110.1012 110.0934 110.6006 110.6008 108.2445 120.0687 119.8375 120.0937 121.51 119.0023 119.4875 111.5937 111.5312 111.3166 106.6158 107.7997 107.7516 111.5599 111.2501 111.5528 107.8307 106.5789 107.8421 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 11 11 15 15 9 9 15 15 9 9 9 11 11 11 11 11 19 19 10 10 19 19 10 10 10 11 11 11 12 12 24 24 8 8 24 24 12 12 9 9 6 6 10 10 6 6 9 9 17 17 17 20 20 20 14 14 20 20 14 14 17 17 18 18 22 22 17 17 22 22 17 17 17 18 18 18 16 16 23 23 16 16 16 21 21 21 13 13 34 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 12 12 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 15 15 10 10 10 10 11 11 11 11 19 19 19 19 19 19 8 8 8 8 12 12 12 12 9 9 12 12 9 9 9 9 10 10 10 10 14 14 14 14 14 14 17 17 17 17 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 6 7 13 25 26 7 8 7 8 3 5 3 5 27 28 29 27 28 29 2 8 2 8 3 4 3 4 31 32 33 31 32 33 9 10 9 10 1 7 1 7 4 8 1 6 4 7 4 7 2 5 2 5 1 25 26 1 25 26 16 30 16 30 21 34 21 34 13 30 13 30 21 23 21 23 36 37 38 36 37 38 20 35 20 35 39 40 41 39 40 41 18 35 18 -179.4264 0.4242 179.1655 56.9998 -58.5379 -179.9412 0.0609 0.0072 -179.9907 -180.0808 0.0049 -0.0297 -179.944 -59.9645 179.9604 59.8854 119.9838 -0.0913 -120.1662 -180.1214 0.1541 -0.0905 180.185 179.9623 -0.1229 -0.068 179.8468 -0.0478 -120.4169 120.317 179.9795 59.6104 -59.6557 -0.1035 -179.9393 179.8493 0.0135 179.9125 0.0438 -0.0384 -179.9071 179.8964 -0.1055 -179.8277 0.0362 -179.8695 0.1323 -0.0197 179.9821 0.018 179.7289 180.2098 -0.0793 89.7409 -153.1907 -27.3966 -90.4465 26.6219 152.416 179.6429 -0.3206 -0.1739 179.8626 -179.59 0.3727 0.2267 -179.8107 0.0375 -179.9989 -179.8143 0.1493 0.046 -179.8326 179.897 0.0184 120.5089 -120.3629 0.0209 -59.3404 59.7879 -179.8283 0.0096 -179.864 179.8888 0.0151 59.413 179.8715 -59.6604 -120.4638 -0.0053 120.4629 -0.149 179.7241 179.8885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.26179999999977 AuxInfo=1/0/N:23,22,15,19,21,20,17,14,18,16,13,8,9,10,12,11,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:41SO1O1NNNN2C3C3C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s3s4s5;s1s6s7;;s1s13;s4;;s13s16;s16;s5;s13;s18s20;s16;s18;s6;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.821764 0.000000 7.431127 4.622046 0.000000 5.204818 4.153334 2.300722 0.000000 6.264795 2.305657 2.316399 2.442272 0.000000 2.735701 3.095776 5.420032 3.585046 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3.211467 2.936979 4.966729 2.169001 5.862618 4.746751 5.694444 7.789791 6.576222 8.334846 5.428922 6.566556 7.771340 8.743042 9.734561 0.000000 2.466378 7.163349 7.284761 4.988108 6.804225 4.242152 2.772136 4.858778 4.107300 6.267185 6.338536 2.903284 2.189879 1.099767 4.895950 4.636080 3.437636 4.911388 8.273747 2.725086 4.114102 5.958478 6.401140 4.908405 0.000000 2.466463 7.187431 7.311588 5.012359 6.830944 4.260416 2.790444 4.880982 4.130123 6.291350 6.364812 2.918046 2.191262 1.099850 4.917434 4.124929 2.729417 4.906518 8.302263 3.435298 4.609028 5.124393 6.401290 4.925178 1.794377 0.000000 5.582257 6.143318 3.580561 2.123973 4.409395 4.853809 2.956906 4.121686 2.796545 4.893268 3.225783 4.268388 6.398353 5.026235 1.103021 8.656833 7.343372 9.121624 5.620943 7.016688 8.368978 9.746457 10.592849 5.855822 4.347959 4.721740 0.000000 6.844893 6.099209 2.305913 2.088777 3.931774 5.589385 4.041750 4.520208 3.367145 4.860640 2.515535 5.316621 7.892862 6.475095 1.099606 10.039485 8.684724 10.651206 4.844209 8.658219 10.006791 10.991962 12.132677 6.559086 5.959119 5.981103 1.806433 0.000000 5.583707 6.144295 3.582683 2.123921 4.410595 4.854183 2.955905 4.121172 2.795956 4.893194 3.226829 4.268414 6.411319 5.033302 1.103017 8.411530 7.054420 9.137061 5.623669 7.335370 8.639406 9.278415 10.612727 5.856927 4.708565 4.373510 1.792816 1.806449 0.000000 3.647539 8.999828 9.658418 7.394134 9.010647 6.026285 5.146250 6.925377 6.430612 8.296140 8.684989 4.856961 2.173857 2.739094 7.335308 2.170232 1.097578 3.443414 10.447249 3.428993 3.897816 2.733068 4.730639 6.386997 3.753519 2.513644 7.202726 8.367078 6.654826 0.000000 7.812209 2.272753 3.806362 4.508406 2.089733 5.037989 6.023198 3.901367 4.699221 2.486077 3.361479 6.139188 10.298070 8.867264 5.833071 12.439388 11.075331 13.067636 1.099871 11.048305 12.407266 13.354849 14.551807 5.210065 8.657290 8.685175 6.453157 5.837446 6.455489 10.708211 0.000000 8.289905 3.582256 2.694935 4.069286 2.128509 5.690781 6.076740 4.372234 4.705131 3.231464 2.734969 6.527777 10.511691 9.028445 5.123121 12.616654 11.212354 13.345456 1.102254 11.374892 12.754202 13.461366 14.854401 6.109218 8.808986 8.654519 5.937921 4.870815 5.665239 10.746923 1.810472 0.000000 8.283994 3.580347 2.696305 4.067904 2.128423 5.686703 6.073382 4.369972 4.702613 3.230777 2.735188 6.523477 10.498497 9.019545 5.121667 12.775302 11.390317 13.329178 1.102270 11.167328 12.567596 13.781362 14.834344 6.104413 8.617511 8.830233 5.659792 4.870750 5.939199 11.088115 1.810486 1.786258 0.000000 3.673897 8.977294 9.620532 7.366762 8.979564 6.019720 5.138152 6.908715 6.411560 8.273286 8.652199 4.857985 2.180095 2.753145 7.306998 3.940797 3.433849 3.456248 10.410616 1.096353 2.177817 5.458669 4.723397 6.383046 2.522992 3.763927 6.614196 8.334359 7.191137 4.339258 10.674105 11.062975 10.692982 0.000000 5.596037 11.243163 12.062325 9.779934 11.398583 8.224473 7.474358 9.242427 8.798514 10.618591 11.090854 7.087797 3.439181 4.709381 9.654536 3.442538 3.896670 2.171684 12.837073 2.171354 1.096435 4.730914 2.737487 8.449042 4.815411 5.559504 8.977443 10.679559 9.414135 4.994247 13.055721 13.468315 13.162188 2.500095 0.000000 6.827872 12.459452 13.007620 10.756650 12.494389 9.438966 8.525934 10.397406 9.859735 11.783837 12.096580 8.256704 4.519057 5.769251 10.497651 2.183230 3.284121 2.886921 13.941750 4.883428 4.218401 1.106989 2.945489 9.711977 6.551399 5.769791 10.231509 11.483482 9.769370 3.510166 14.211641 14.235709 14.549968 5.959701 4.981416 0.000000 6.336530 11.924589 13.119923 10.828531 12.293984 8.957192 8.474373 10.071779 9.768769 11.410614 12.097513 7.930947 4.519132 5.771155 10.810916 2.182473 3.282624 2.888916 13.708640 4.883922 4.220259 1.107021 2.950997 9.048866 6.675613 5.913082 10.596469 11.852002 10.151658 3.507135 13.842702 14.057837 14.375450 5.959850 4.984940 1.775322 0.000000 5.794411 11.128602 11.913583 9.693852 11.263625 8.218155 7.493710 9.179220 8.749002 10.509971 10.963141 7.139397 4.055449 5.022984 9.584326 2.176696 2.637985 3.480281 12.671808 4.863576 4.627528 1.102958 4.075161 8.449696 5.985615 4.851661 9.474230 10.579172 8.818898 2.361058 12.890685 12.915674 13.364677 5.939896 5.599266 1.785613 1.785093 0.000000 7.460123 13.341776 13.977245 11.672174 13.436373 10.237175 9.349828 11.264309 10.737263 12.683788 13.044957 9.029547 4.897660 6.375230 11.399356 2.888138 4.217391 2.182600 14.908430 4.509536 3.286666 2.946671 1.107105 10.471993 6.891493 6.753422 10.912392 12.407237 10.846680 4.980678 15.163512 15.351665 15.392118 5.407438 3.513197 2.498660 3.070272 4.010307 0.000000 7.225574 13.069828 13.998653 11.677710 13.315070 9.997209 9.303709 11.091176 10.670389 12.486152 13.016122 8.862278 4.878729 6.357694 11.516849 3.480100 4.626737 2.175521 14.769679 4.049451 2.640109 4.074870 1.102895 10.150924 6.728041 6.997869 10.931589 12.549957 11.119459 5.598807 14.962619 15.328939 15.187755 4.724062 2.365475 4.009452 4.015698 5.158773 1.786008 0.000000 7.017222 12.848824 14.087054 11.743441 13.255475 9.799466 9.307461 10.969421 10.658688 12.342952 13.051008 8.737210 4.900401 6.380589 11.693276 2.889640 4.219852 2.182483 14.696052 4.510329 3.286555 2.949656 1.107067 9.864748 7.012646 6.880779 11.259455 12.753964 11.197359 4.983463 14.823661 15.192639 15.232313 5.407461 3.513241 3.066670 2.507056 4.014666 1.775026 1.786107 0.000000 0.7324851 0.0774796 0.0738095 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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12142 LenP2D= 37320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.52D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1386.19754380581 -1385.86260202412 0.334941781691 -1386.53966127873 -0.677059254612 -1386.63303147931 -0.093370200585 -1386.68854421430 -0.055512734991 -1386.70134190793 -0.012797693625 -1386.70269654594 -0.001354638012 -1386.70281742725 -0.000120881309 -1386.70285083727 -0.000033410024 -1386.70279795101 0.000052886269 -1386.70279606400 0.000001887006 -1386.70279878694 -0.000002722946 -1386.70279876024 0.000000026701 -1386.70279886088 -0.000000100638 -1386.70279886577 -0.000000004891 -1386.70279886601 -0.000000000234 -1386.70279886606 -0.000000000052 -1386.70279886611 -0.000000000054 -1386.70279887 18 1.381753583139e+03 -7.105522823872e+03 2.409201430994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25050970e+00 2.18650052e-01 -8.07445720e-02 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 16 8 8 7 7 7 7 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 1 0.008550397 -0.030461846 0.000227349 -0.014565702 -0.080244260 -0.000646041 -0.052652160 0.042252120 -0.001907680 0.006382608 -0.000799385 0.000252223 -0.001037613 0.008013687 -0.000046447 -0.011386687 0.021176198 -0.000417033 -0.001290492 -0.003235241 -0.000033424 -0.003486717 0.012939295 -0.000112976 -0.002665027 -0.023325644 -0.000147623 0.016860096 0.065751447 0.000747297 0.046403313 -0.034728549 0.001653364 -0.021901887 0.012372266 -0.000887410 0.000622562 0.010260889 -0.000186315 -0.003650793 0.029767171 0.000274681 -0.001431970 0.001890611 -0.000064473 -0.001120771 -0.000231785 -0.004615405 -0.001448888 0.000252906 0.000803833 0.002482295 -0.000557147 0.003506732 -0.000770048 -0.001644626 -0.000013091 -0.002954552 0.000468899 0.005552233 0.001003192 -0.000637121 0.006082558 0.005052212 -0.000803071 -0.008101049 0.009607237 -0.001766073 0.000212901 0.003310618 -0.011166763 0.000117512 0.001113447 -0.006055744 -0.001528400 0.000850925 -0.006071226 0.001521051 0.000173381 -0.001282865 -0.000346476 0.001874762 -0.007028906 0.000079033 0.000154977 -0.001301327 0.000358538 -0.002264916 0.000617752 -0.004061250 0.006039992 0.004404285 0.000240120 0.001114555 0.001377511 0.000648840 0.001183522 0.001380438 -0.000576852 -0.003624812 0.000840631 0.003587447 0.003007760 -0.000477779 0.003443482 0.005019994 0.002022351 -0.000746874 0.003830880 -0.003700649 -0.000734519 -0.003632038 0.000728125 -0.001543618 0.003634834 0.002331077 -0.003288564 -0.000894817 0.000120390 0.004001994 0.002506335 -0.003448040 -0.003305667 0.080244260 0.014004924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1386.72137071834 -1386.72140604936 -0.000035331017 -1386.72140219762 0.000003851740 -1386.72140699714 -0.000004799522 -1386.72140721594 -0.000000218799 -1386.72140722919 -0.000000013250 -1386.72140723638 -0.000000007186 -1386.72140723696 -0.000000000580 -1386.72140723693 0.000000000029 -1386.72140723698 -0.000000000054 -1386.72140724 10 1.380978503570e+03 -7.066729335627e+03 2.390187960794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 S 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74108 1.22729 0.97863 1.00674 1.08985 0.84248 1.78806 1.79563 1.81086 0.21230 0.21132 0.20910 0.56961 0.66385 0.85649 0.30028 0.52824 0.91999 1.13253 0.85917 0.97267 0.86552 1.27757 1.04418 1.05170 0.42542 0.24649 0.39426 1.13251 0.85919 0.97187 0.85992 1.16200 1.15236 1.06812 0.32911 0.33045 0.40399 1.15913 0.83109 0.82152 0.70608 0.95962 0.97410 1.16920 0.03835 0.09027 0.41556 1.15926 0.83100 0.82729 0.71794 0.97094 0.95004 1.14395 0.12750 0.04995 0.44044 1.15913 0.83110 0.82931 0.73803 0.96241 1.01166 1.14792 0.07177 0.17741 0.43732 1.15975 0.83030 0.87987 0.77040 0.94647 1.05284 0.92756 0.00127 0.14856 0.32307 1.17413 0.81409 0.74611 0.31669 0.86443 0.86910 0.92453 -0.05313 -0.00142 0.24035 1.17425 0.81405 0.76560 0.29914 0.86313 0.89521 0.84712 -0.04403 0.06960 0.20975 1.17447 0.81398 0.78373 0.21787 0.89076 0.84416 0.77573 0.13353 0.05972 0.17038 1.17443 0.81440 0.78611 0.15867 0.84882 0.85284 0.80255 0.08570 0.09792 0.16601 1.17438 0.81418 0.77048 0.49019 0.87127 0.84324 0.83883 -0.02907 0.17278 0.23509 1.17436 0.81400 0.74987 0.39737 0.88234 0.79033 0.92270 -0.18830 0.21347 -0.24703 1.17437 0.81405 0.72178 0.86420 0.88440 0.76836 0.98096 0.09764 0.13653 0.35833 1.17423 0.81436 0.73559 0.70852 0.97361 0.75748 0.96416 0.17842 0.09554 0.21264 1.17441 0.81391 0.75519 0.40835 0.91323 0.76196 0.89973 -0.10411 0.20468 -0.16315 1.17439 0.81394 0.75128 0.56807 0.91945 0.76608 0.92716 0.14535 0.25613 0.24601 1.17442 0.81394 0.75610 0.41943 0.89729 0.75762 0.91547 -0.09304 0.20361 -0.16765 1.17424 0.81434 0.73567 0.70174 0.74195 0.98592 0.96436 0.06793 0.19198 0.22050 1.17440 0.81404 0.75277 0.55279 0.92298 0.76105 0.92598 0.09918 0.24651 0.14306 1.17440 0.81403 0.75312 0.53649 0.91886 0.76355 0.92920 0.11456 0.25407 0.14935 1.17419 0.81430 0.72265 0.73633 0.92342 0.92179 0.88685 0.22528 0.22666 0.18282 1.17419 0.81430 0.72273 0.73391 0.87498 0.92112 0.93574 0.15371 0.22633 0.24877 0.48154 0.17637 0.50785 0.19579 0.50806 0.19534 0.50941 0.24600 0.50294 0.22331 0.50941 0.24606 0.51633 0.24125 0.50395 0.22763 0.50854 0.24167 0.50854 0.24174 0.51550 0.24516 0.51664 0.25001 0.50776 0.26515 0.50765 0.26433 0.51183 0.25596 0.50754 0.26481 0.51165 0.25787 0.50750 0.26428 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 S O O N N N N 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 H 0.248198 -0.269500 -0.269533 -0.164911 -0.218316 -0.366057 -0.040084 0.105134 0.106175 0.135671 0.212546 -0.181363 0.490885 -0.800612 -0.614545 0.335807 -0.567856 0.322804 -0.598622 -0.392755 -0.407632 -0.814282 -0.805780 0.342092 0.296357 0.296599 0.244587 0.273755 0.244530 0.242420 0.268418 0.249790 0.249724 0.239336 0.233359 0.227086 0.228023 0.232208 0.227643 0.230488 0.228214 0.00000 2.52508002e+00 2.58512266e-01 -8.10368775e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4181 0.6571 -0.2060 6.4549 -141.1997 -150.0650 -136.5091 0.0428 -2.2356 0.1678 1.3916 -7.4737 6.0822 0.0428 -2.2356 0.1678 252.4447 41.6973 7.5813 28.0914 -19.1680 -7.7772 4.5459 13.7992 0.0008 -1.0019 -15709.6844 -1406.7525 -644.8004 260.5108 -25.1530 -105.5735 2.0414 67.6778 5.2275 -3515.8259 -2755.0181 -357.6668 7.2927 -10.0395 4.6849 0 -1386.7214072 4.602E-9 1.285E-4 1.034598,-5.5565494,4.5219514,0.03183,-1.6620798,0.1247282 C01 [X(C16H18N4O2S1)] 2.52508 0.2585123 -0.0810369 @ -0.000245983 0.000044849 -0.000021920 0.000078898 0.000210019 -0.000215082 0.000280329 -0.000298270 -0.000053710 0.000205820 -0.000021830 -0.000058042 0.000030058 0.000020015 -0.000152803 -0.000104696 0.000079270 -0.000164343 -0.000114398 0.000132314 0.000119120 -0.000018251 0.000274948 0.000024904 0.000104031 -0.000149032 -0.000195344 -0.000069392 -0.000594266 0.000561812 -0.000507593 0.000518756 0.000117377 0.000275754 -0.000178275 0.000048506 0.000061553 0.000018799 0.000008610 -0.000029353 0.000041687 0.000004798 -0.000018149 -0.000088328 -0.000016724 -0.000006177 -0.000001757 -0.000057870 -0.000016834 -0.000006161 0.000000673 0.000066800 -0.000003037 0.000038590 0.000089025 0.000077880 -0.000039453 -0.000033635 0.000002201 0.000014396 0.000011509 -0.000005080 0.000016986 -0.000008992 0.000003266 0.000049570 -0.000056308 0.000007900 -0.000024943 -0.000013495 -0.000073580 -0.000013787 -0.000013408 0.000005533 -0.000014615 -0.000018595 0.000004819 0.000022148 -0.000010171 0.000010884 0.000001005 0.000010644 0.000002104 0.000007694 -0.000003595 0.000009404 0.000000053 -0.000009646 0.000004871 -0.000018716 -0.000012264 0.000004214 0.000007038 -0.000012822 -0.000017622 -0.000009247 -0.000001316 -0.000024896 0.000011195 -0.000019275 0.000006457 0.000019568 0.000012423 -0.000001417 0.000021223 0.000035199 0.000017762 -0.000012817 0.000029594 -0.000025930 -0.000012907 -0.000021602 0.000003800 -0.000027785 0.000031939 0.000015049 -0.000013868 0.000012734 -0.000001139 0.000040924 0.000029637 -0.000026181 -0.000012215 312.26179999999977 AuxInfo=1/0/N:23,22,15,19,21,20,17,14,18,16,13,8,9,10,12,11,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:41SO1O1NNNN2C3C3C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s3s4s5;s1s6s7;;s1s13;s4;;s13s16;s16;s5;s13;s18s20;s16;s18;s6;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000254316 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.26179999999977 0 1 AuxInfo=1/0/N:23,22,15,19,21,20,17,14,18,16,13,8,9,10,12,11,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:41SO1O1NNNN2C3C3C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s3s4s5;s1s6s7;;s1s13;s4;;s13s16;s16;s5;s13;s18s20;s16;s18;s6;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13332.inp" -scrdir="/scratch/" chk=000254316-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254316 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 32 16 16 14 14 14 14 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 1 31.9720718 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 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 1.0078250 0 0 0 2 2 2 2 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 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 (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| 0.000595 0.000129 0.021282 0.005707 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.708535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1908.8414637556 274 636 274 87 87 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 41 41 41 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 0 312.26179999999977 AuxInfo=1/0/N:23,22,15,19,21,20,17,14,18,16,13,8,9,10,12,11,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:41SO1O1NNNN2C3C3C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s3s4s5;s1s6s7;;s1s13;s4;;s13s16;s16;s5;s13;s18s20;s16;s18;s6;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.891245 0.000000 7.517225 4.725177 0.000000 5.232989 4.201707 2.347451 0.000000 6.311128 2.380613 2.344802 2.420057 0.000000 2.797303 3.109363 5.450362 3.553265 3.746390 0.000000 2.816731 4.727598 4.820997 2.481187 4.125776 2.281020 0.000000 3.974928 2.417451 4.083898 2.431443 2.371135 1.403569 2.311917 0.000000 3.930325 3.691072 3.588213 1.385509 2.744947 2.224516 1.390863 1.401017 0.000000 5.331196 1.270387 3.699201 2.931991 1.443088 2.581311 3.682864 1.435042 2.506510 0.000000 6.341728 3.710687 1.264709 1.419019 1.423274 4.187706 3.745757 2.819486 2.424178 2.564982 0.000000 1.796785 4.408996 5.755012 3.525525 4.532801 1.387145 1.363327 2.244072 2.172247 3.656805 4.558471 0.000000 2.811941 8.562315 9.213960 6.875871 8.553722 5.460461 4.483824 6.397812 5.865662 7.826520 8.214057 4.179533 0.000000 1.935779 7.235124 7.716003 5.374677 7.074882 4.182822 2.983102 4.981300 4.369180 6.416223 6.709477 2.827319 1.504727 0.000000 5.760633 5.676939 2.825302 1.475232 3.781357 4.694395 2.973864 3.782830 2.486821 4.407154 2.502348 4.282630 6.819601 5.387192 0.000000 4.814592 10.617352 11.427165 9.107558 10.753580 7.536786 6.742618 8.565021 8.103666 9.969249 10.439480 6.352764 2.477630 3.851933 8.992435 0.000000 3.604143 9.311863 10.024888 7.707967 9.361536 6.239469 5.354649 7.205986 6.709003 8.614759 9.034468 5.017555 1.418306 2.540672 7.628989 1.414371 0.000000 5.325140 11.214850 12.065741 9.732470 11.385984 8.111925 7.342112 9.171826 8.719580 10.583268 11.074857 6.929271 2.860840 4.365535 9.601423 1.429851 2.451304 0.000000 7.718314 2.823069 2.728565 3.749687 1.481041 5.049635 5.606812 3.744298 4.224889 2.501639 2.455016 5.962484 10.025553 8.551489 4.957298 12.212090 10.821823 12.849918 0.000000 3.611363 9.291529 9.995413 7.684150 9.335912 6.227696 5.341115 7.188334 6.689696 8.593869 9.007763 5.009437 1.416246 2.539945 7.604793 2.844466 2.436221 2.467149 10.793221 0.000000 4.804905 10.590924 11.392355 9.077174 10.722277 7.516161 6.719503 8.539961 8.076804 9.942003 10.407016 6.333805 2.449015 3.832508 8.961475 2.450916 2.800238 1.416897 12.178426 1.410653 0.000000 5.922407 11.536080 12.374881 10.098861 11.707552 8.532098 7.802807 9.552873 9.119284 10.921734 11.404952 7.410428 3.861071 5.080853 9.972206 1.517970 2.542811 2.562604 13.142594 4.362318 3.850810 0.000000 6.772403 12.659906 13.579607 11.248358 12.893818 9.568559 8.859040 10.662624 10.235144 12.066040 12.592246 8.418718 4.378369 5.883074 11.092539 2.563472 3.850550 1.517635 14.354357 3.852616 2.546100 2.983134 0.000000 3.061994 3.038851 6.228262 4.494746 4.290067 1.019658 3.264513 2.156477 3.211467 2.936979 4.966729 2.169002 5.862619 4.746751 5.694444 7.789791 6.576222 8.334846 5.428922 6.566556 7.771340 8.743043 9.734562 0.000000 2.466378 7.163349 7.284761 4.988107 6.804225 4.242151 2.772136 4.858777 4.107299 6.267185 6.338536 2.903284 2.189879 1.099767 4.895950 4.636080 3.437636 4.911388 8.273747 2.725086 4.114102 5.958478 6.401141 4.908405 0.000000 2.466462 7.187431 7.311588 5.012358 6.830944 4.260415 2.790444 4.880982 4.130122 6.291350 6.364812 2.918046 2.191262 1.099850 4.917433 4.124929 2.729417 4.906519 8.302263 3.435299 4.609028 5.124394 6.401290 4.925179 1.794377 0.000000 5.582257 6.143318 3.580561 2.123972 4.409395 4.853809 2.956906 4.121686 2.796545 4.893267 3.225783 4.268387 6.398354 5.026236 1.103021 8.656833 7.343372 9.121625 5.620942 7.016688 8.368978 9.746457 10.592849 5.855822 4.347959 4.721740 0.000000 6.844893 6.099209 2.305913 2.088778 3.931775 5.589386 4.041750 4.520208 3.367146 4.860640 2.515535 5.316621 7.892863 6.475096 1.099607 10.039486 8.684725 10.651207 4.844208 8.658219 10.006791 10.991963 12.132677 6.559087 5.959119 5.981103 1.806433 0.000000 5.583707 6.144296 3.582684 2.123921 4.410596 4.854183 2.955905 4.121173 2.795956 4.893195 3.226830 4.268414 6.411319 5.033302 1.103018 8.411530 7.054420 9.137061 5.623669 7.335370 8.639406 9.278415 10.612727 5.856928 4.708565 4.373510 1.792816 1.806450 0.000000 3.647539 8.999828 9.658419 7.394134 9.010647 6.026285 5.146251 6.925377 6.430611 8.296140 8.684989 4.856961 2.173857 2.739093 7.335308 2.170232 1.097577 3.443413 10.447249 3.428993 3.897815 2.733068 4.730639 6.386998 3.753518 2.513644 7.202726 8.367079 6.654827 0.000000 7.812209 2.272753 3.806362 4.508406 2.089733 5.037990 6.023199 3.901368 4.699222 2.486078 3.361478 6.139188 10.298070 8.867264 5.833071 12.439388 11.075332 13.067637 1.099871 11.048306 12.407266 13.354850 14.551808 5.210065 8.657291 8.685175 6.453157 5.837447 6.455490 10.708211 0.000000 8.289905 3.582256 2.694935 4.069286 2.128509 5.690781 6.076739 4.372233 4.705131 3.231464 2.734968 6.527776 10.511691 9.028445 5.123121 12.616654 11.212354 13.345456 1.102254 11.374892 12.754201 13.461366 14.854401 6.109218 8.808986 8.654518 5.937920 4.870815 5.665240 10.746923 1.810472 0.000000 8.283994 3.580347 2.696305 4.067904 2.128424 5.686703 6.073382 4.369972 4.702614 3.230777 2.735188 6.523477 10.498498 9.019545 5.121668 12.775302 11.390317 13.329179 1.102270 11.167329 12.567596 13.781362 14.834345 6.104413 8.617511 8.830233 5.659792 4.870751 5.939201 11.088116 1.810486 1.786259 0.000000 3.673897 8.977294 9.620532 7.366762 8.979564 6.019720 5.138153 6.908715 6.411560 8.273286 8.652200 4.857985 2.180095 2.753145 7.306998 3.940797 3.433849 3.456248 10.410616 1.096353 2.177817 5.458669 4.723396 6.383046 2.522992 3.763927 6.614196 8.334359 7.191137 4.339258 10.674105 11.062975 10.692982 0.000000 5.596037 11.243163 12.062325 9.779933 11.398583 8.224473 7.474358 9.242427 8.798513 10.618591 11.090854 7.087797 3.439181 4.709380 9.654535 3.442538 3.896670 2.171684 12.837073 2.171354 1.096435 4.730913 2.737487 8.449043 4.815411 5.559504 8.977444 10.679559 9.414135 4.994246 13.055721 13.468314 13.162188 2.500095 0.000000 6.827872 12.459452 13.007620 10.756649 12.494389 9.438965 8.525933 10.397406 9.859734 11.783836 12.096580 8.256704 4.519056 5.769250 10.497650 2.183230 3.284120 2.886921 13.941749 4.883428 4.218401 1.106989 2.945489 9.711977 6.551398 5.769791 10.231509 11.483482 9.769370 3.510166 14.211641 14.235708 14.549968 5.959700 4.981415 0.000000 6.336530 11.924589 13.119924 10.828531 12.293984 8.957191 8.474373 10.071779 9.768768 11.410614 12.097513 7.930947 4.519132 5.771154 10.810916 2.182473 3.282624 2.888916 13.708640 4.883922 4.220258 1.107021 2.950997 9.048866 6.675613 5.913082 10.596469 11.852002 10.151657 3.507134 13.842703 14.057837 14.375450 5.959849 4.984939 1.775322 0.000000 5.794412 11.128602 11.913583 9.693852 11.263625 8.218155 7.493711 9.179220 8.749002 10.509971 10.963141 7.139397 4.055449 5.022984 9.584325 2.176696 2.637985 3.480280 12.671808 4.863576 4.627528 1.102958 4.075162 8.449696 5.985615 4.851662 9.474231 10.579172 8.818898 2.361058 12.890686 12.915674 13.364678 5.939896 5.599266 1.785613 1.785093 0.000000 7.460123 13.341777 13.977246 11.672173 13.436373 10.237174 9.349828 11.264309 10.737263 12.683787 13.044958 9.029547 4.897659 6.375230 11.399355 2.888138 4.217391 2.182600 14.908430 4.509536 3.286666 2.946671 1.107105 10.471993 6.891493 6.753422 10.912393 12.407238 10.846679 4.980677 15.163512 15.351665 15.392119 5.407437 3.513196 2.498660 3.070272 4.010307 0.000000 7.225575 13.069829 13.998654 11.677710 13.315070 9.997209 9.303710 11.091176 10.670389 12.486153 13.016122 8.862279 4.878729 6.357694 11.516849 3.480100 4.626737 2.175521 14.769679 4.049452 2.640110 4.074870 1.102894 10.150925 6.728042 6.997870 10.931590 12.549958 11.119459 5.598806 14.962620 15.328939 15.187756 4.724062 2.365475 4.009451 4.015697 5.158772 1.786008 0.000000 7.017222 12.848824 14.087054 11.743440 13.255474 9.799465 9.307461 10.969421 10.658688 12.342952 13.051008 8.737210 4.900401 6.380589 11.693276 2.889639 4.219852 2.182483 14.696051 4.510330 3.286555 2.949656 1.107068 9.864748 7.012646 6.880779 11.259456 12.753964 11.197359 4.983462 14.823661 15.192639 15.232313 5.407461 3.513241 3.066670 2.507055 4.014665 1.775027 1.786107 0.000000 C16H18N4O2S 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 0 312.26179999999977 AuxInfo=1/0/N:23,22,15,19,21,20,17,14,18,16,13,8,9,10,12,11,6,7,4,5,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:41SO1O1NNNN2C3C3C3C3C3C3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s2s5s8;s3s4s5;s1s6s7;;s1s13;s4;;s13s16;s16;s5;s13;s18s20;s16;s18;s6;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7324852 0.0774796 0.0738095 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= 15931 NPrTT= 80736 LenC2= 12142 LenP2D= 37320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.52D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1386.21201473961 -1385.14301102294 1.069003716672 -1386.10052629867 -0.957515275733 -1386.63575412204 -0.535227823370 -1386.63921165383 -0.003457531793 -1386.71688583115 -0.077674177315 -1386.72026857151 -0.003382740357 -1386.72119783276 -0.000929261251 -1386.72133270525 -0.000134872493 -1386.72135397660 -0.000021271348 -1386.72135755635 -0.000003579757 -1386.72140932070 -0.000051764351 -1386.72140863110 0.000000689607 -1386.72141010165 -0.000001470557 -1386.72141020288 -0.000000101229 -1386.72141026650 -0.000000063617 -1386.72141027369 -0.000000007187 -1386.72141027379 -0.000000000100 -1386.72141027386 -0.000000000076 -1386.72141027385 0.000000000016 -1386.72141027 20 1.380978489694e+03 -7.066729306058e+03 2.390187942335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132312. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 7.22D+02 1.46D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.20D+02 2.80D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 7.98D-01 8.07D-02. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 5.92D-04 2.46D-03. 90 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.00D-07 3.46D-05. 19 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.59D-11 2.94D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.21D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 603 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.383 -0.947 189.521 1.588 -0.766 155.498 608.347 -8.822 410.010 5.645 -2.471 286.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3550.400S 2018-02-14T11:06:55.000+01:00 -88.11541 -18.74469 -18.74352 -14.07858 -14.06826 -14.05817 -14.01633 -10.04050 -10.01887 -10.01008 -9.98926 -9.95704 -9.94658 -9.93386 -9.92684 -9.92352 -9.92297 -9.92140 -9.91335 -9.91211 -9.91110 -9.90085 -9.90057 -7.71647 -5.74001 -5.73444 -5.72570 -0.98613 -0.96649 -0.95027 -0.89483 -0.85776 -0.82782 -0.79535 -0.76040 -0.73121 -0.70565 -0.69945 -0.66930 -0.65481 -0.64513 -0.63012 -0.60373 -0.59796 -0.58122 -0.57177 -0.54882 -0.52592 -0.51465 -0.49897 -0.47250 -0.45212 -0.44788 -0.44332 -0.43371 -0.41401 -0.41180 -0.40750 -0.40411 -0.40159 -0.39332 -0.38413 -0.37978 -0.37409 -0.36759 -0.36506 -0.36214 -0.35421 -0.34998 -0.34865 -0.34452 -0.34258 -0.34044 -0.32776 -0.30742 -0.30448 -0.30293 -0.30014 -0.27056 -0.25769 -0.23715 -0.23213 -0.23047 -0.22626 -0.21929 -0.21316 -0.19009 -0.07072 -0.06298 -0.04297 -0.02799 -0.01995 -0.01142 0.02283 0.05269 0.06790 0.07436 0.07651 0.08324 0.08549 0.09089 0.09738 0.10749 0.11178 0.11544 0.12715 0.13442 0.13560 0.13790 0.14004 0.14398 0.15059 0.15529 0.15850 0.16071 0.16533 0.16792 0.16923 0.17972 0.18079 0.18583 0.19126 0.19819 0.20369 0.20891 0.21720 0.21894 0.23095 0.23497 0.23923 0.24086 0.24748 0.26326 0.26519 0.26884 0.27347 0.27485 0.27542 0.28478 0.28957 0.29652 0.30531 0.30647 0.31695 0.31993 0.32370 0.33674 0.34414 0.34698 0.35438 0.35674 0.36060 0.36144 0.36908 0.37174 0.37655 0.38261 0.38792 0.39327 0.40036 0.40149 0.40858 0.41624 0.41869 0.43107 0.43331 0.43662 0.44574 0.45601 0.47032 0.47453 0.47950 0.48231 0.48630 0.51915 0.52348 0.52427 0.53633 0.55282 0.56919 0.57193 0.58352 0.58721 0.61876 0.61953 0.62406 0.63562 0.64042 0.65112 0.66915 0.68708 0.70518 0.72978 0.73156 0.74433 0.76392 0.77177 0.78364 0.79272 0.80691 0.81573 0.81901 0.83550 0.84780 0.85433 0.86487 0.87475 0.88692 0.89824 0.91551 0.93671 0.94373 0.95596 0.96799 0.97495 0.99667 1.01034 1.02177 1.02254 1.05052 1.05616 1.06191 1.07698 1.08533 1.08960 1.10596 1.11514 1.11814 1.14233 1.14524 1.15635 1.16618 1.18831 1.18961 1.20581 1.21385 1.27090 1.30530 1.33656 1.35969 1.40943 1.43017 1.43983 1.44439 1.52842 1.67709 1.71176 5.11301 5.12444 5.22190 7.44699 22.31382 22.33928 22.38868 22.45849 22.51827 22.55083 22.56032 22.56817 22.58576 22.61046 22.63082 22.64188 22.68018 22.69326 22.69775 22.79415 31.45551 31.47831 31.49648 31.55813 41.55140 41.56259 191.70870 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 S O O N N N N 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 H 0.248204 -0.269503 -0.269539 -0.164915 -0.218336 -0.366061 -0.040081 0.105132 0.106176 0.135681 0.212564 -0.181360 0.490875 -0.800620 -0.614543 0.335781 -0.567847 0.322826 -0.598616 -0.392754 -0.407634 -0.814283 -0.805778 0.342092 0.296359 0.296604 0.244587 0.273754 0.244529 0.242417 0.268417 0.249790 0.249723 0.239337 0.233360 0.227087 0.228025 0.232208 0.227641 0.230489 0.228211 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 N N N N C C C C C C C C C C C C C C C C 0.248204 -0.269503 -0.269539 -0.164915 -0.218336 -0.023969 -0.040081 0.105132 0.106176 0.135681 0.212564 -0.181360 0.490875 -0.207657 0.148327 0.335781 -0.325431 0.322826 0.169314 -0.153417 -0.174274 -0.126963 -0.119437 0.00000 -2.52476178e+00 2.65946264e-01 6.41237314e-02 3.97383391e+02 -9.46902636e-01 1.89521142e+02 1.58761577e+00 -7.65635226e-01 1.55498445e+02 0.0011 0.0015 0.0018 2.1278 3.5958 5.4474 12.7736 15.7098 31.8021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3519 15.5799 31.7842 39.3754 72.8804 79.4284 84.8420 105.6717 107.5606 114.5306 120.9819 137.1987 154.7231 169.3710 182.7020 213.6839 218.0591 269.0571 284.5143 295.3912 305.6657 321.2504 342.0888 357.8938 364.1038 378.6705 400.4719 430.4690 441.2565 473.4030 485.2094 492.2968 538.8827 557.2646 585.9651 628.2137 633.9284 649.2112 677.1491 679.3241 703.4403 720.8298 736.6636 738.8400 745.2742 765.6446 835.8312 884.5194 900.3454 925.8103 935.6968 940.7688 957.4564 968.3766 994.9073 1003.9349 1030.6890 1038.3524 1054.0068 1101.9590 1115.7675 1129.6591 1131.7614 1132.3757 1165.9126 1171.0996 1193.0759 1219.0811 1227.7238 1243.5252 1261.5589 1263.2102 1287.4355 1292.9035 1320.7644 1371.4961 1376.5959 1391.4408 1394.1681 1405.9726 1411.0386 1418.0171 1429.1886 1448.5989 1461.2320 1469.8002 1472.3393 1474.0165 1474.3351 1478.3717 1478.6932 1479.5962 1501.6940 1511.0029 1577.4489 1585.1608 1615.8439 1624.0684 1658.0770 2970.9189 2972.4722 3005.8195 3011.3975 3042.3814 3046.4189 3056.4342 3085.9706 3088.3855 3094.5789 3103.3291 3116.9664 3119.8837 3135.4303 3137.2218 3138.2838 3144.3801 3590.7630 5.1713 4.0323 5.2391 4.4401 4.6957 4.9576 1.0855 1.3103 1.0749 3.7769 3.3647 3.0272 1.2260 4.4025 4.7066 8.4385 3.1472 2.3476 3.3424 2.5044 6.1698 3.8132 4.5254 7.2925 6.4776 7.3820 7.4568 2.7693 2.7747 7.0729 6.4009 5.9832 4.3331 5.2390 6.7510 11.9130 1.3040 4.7977 7.8157 4.8116 11.1894 3.8993 3.5692 11.3887 3.2209 4.8771 1.4060 1.6343 1.4290 4.6944 5.7715 2.5877 1.3601 3.8490 1.6041 1.5070 1.4577 3.2426 1.6524 4.0455 1.1239 1.3015 1.3067 1.8721 1.8597 1.5516 3.3468 1.8202 2.7572 1.2376 5.4711 3.5254 6.1954 1.5429 10.9248 4.8673 5.3508 2.9984 1.2379 1.3705 2.3095 1.3175 1.2875 1.1273 1.0497 1.2011 1.0448 1.2168 1.0523 1.1599 1.0685 1.0427 2.5062 3.1789 8.3052 6.4405 10.5054 6.3436 10.4706 1.0376 1.0383 1.0336 1.0327 1.0969 1.0967 1.0580 1.0985 1.0978 1.1026 1.1022 1.0916 1.0876 1.1091 1.1025 1.1009 1.0972 1.0820 0.0005 0.0006 0.0031 0.0041 0.0147 0.0184 0.0046 0.0086 0.0073 0.0292 0.0290 0.0336 0.0173 0.0744 0.0926 0.2270 0.0882 0.1001 0.1594 0.1287 0.3396 0.2319 0.3120 0.5503 0.5060 0.6237 0.7046 0.3024 0.3183 0.9339 0.8879 0.8544 0.7414 0.9586 1.3657 2.7700 0.3087 1.1914 2.1115 1.3083 3.2622 1.1937 1.1412 3.6629 1.0540 1.6845 0.5787 0.7534 0.6825 2.3707 2.9772 1.3494 0.7346 2.1266 0.9355 0.8949 0.9124 2.0598 1.0816 2.8943 0.8244 0.9786 0.9861 1.4144 1.4895 1.2538 2.8068 1.5938 2.4486 1.1275 5.1302 3.3145 6.0502 1.5196 11.2283 5.3942 5.9743 3.4203 1.4176 1.5962 2.7092 1.5609 1.5495 1.3937 1.3206 1.5287 1.3344 1.5576 1.3477 1.4936 1.3765 1.3449 3.3298 4.2762 12.1762 9.5348 16.1607 9.8581 16.9602 5.3957 5.4054 5.5023 5.5177 5.9817 5.9970 5.8231 6.1638 6.1694 6.2209 6.2538 6.2483 6.2370 6.4243 6.3931 6.3884 6.3916 8.2200 0.0104 0.0644 0.0181 0.3739 0.1670 0.9635 0.0017 1.2212 0.0089 0.0709 3.5095 2.5892 1.9485 3.7517 17.2199 1.5965 2.6517 1.5759 3.6273 0.3313 0.1478 0.0193 12.0384 0.8545 6.9824 24.9077 11.7555 3.7234 5.6504 10.1727 27.7890 2.1249 11.3778 17.3497 10.0943 3.6352 89.3404 35.9141 8.1639 20.3068 4.7831 14.9467 3.8979 13.7151 6.5141 0.6389 21.2168 1.3747 6.1989 3.7200 12.6661 3.4802 0.7573 42.4415 1.7374 12.8701 15.6997 41.1159 0.0059 34.8382 1.7402 0.3553 0.4945 14.2496 26.4074 2.9040 69.8596 0.6076 3.0975 50.7217 32.7798 39.1447 33.9722 13.1072 105.1450 6.0022 1.4961 511.8365 9.4459 20.2687 0.0402 189.5916 74.7881 21.1341 0.4275 25.6709 17.9173 2.7481 28.8050 2.2284 6.4265 17.4393 23.8512 146.2261 14.0896 3.5575 550.1474 5.6026 602.3145 65.1832 11.6096 33.6200 33.4827 39.8432 0.5160 5.2755 35.8019 4.3663 18.6647 17.8033 13.7836 17.9905 2.0044 0.8588 0.4979 17.4009 91.1446 16 8 8 7 7 7 7 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 1 0.00 0.00 0.17 0.01 0.00 -0.16 0.01 0.00 -0.05 0.00 0.00 0.05 0.01 0.00 -0.10 0.01 0.00 0.02 0.00 0.00 0.13 0.01 0.00 -0.01 0.00 0.00 0.06 0.01 0.00 -0.10 0.01 0.00 -0.03 0.00 0.00 0.10 0.00 -0.01 0.07 0.00 -0.01 0.15 0.00 0.00 0.12 -0.06 0.05 -0.05 -0.07 0.05 0.02 0.01 -0.02 -0.09 0.01 0.00 -0.19 0.08 -0.08 0.03 0.08 -0.08 -0.04 -0.14 0.11 -0.10 0.02 -0.03 -0.17 0.01 0.00 -0.02 0.05 0.00 0.17 -0.05 -0.01 0.17 -0.05 0.03 0.16 0.00 0.00 0.10 0.04 -0.03 0.16 -0.12 0.11 0.05 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