Gaussian 09 GINC-KIMIK2023 CBGUSER 000129837 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.22639999999984 0 1 AuxInfo=1/0/N:9,10,19,17,18,14,15,13,12,7,8,16,11,20,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,19.1/rA:40SO1OO1NNCC3CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s2s5;s1s11;s1;s8;s8;s6s13;s14;s15;s17s18;s3s4s16;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9376.inp" -scrdir="/scratch/" chk=000129837.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000129837 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 32 16 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 (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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 12 13 11 20 40 20 7 8 11 16 38 39 9 10 21 14 15 22 23 24 25 26 27 12 28 29 16 30 31 17 32 18 33 20 34 19 35 19 36 37 1.8065 1.8214 1.2337 1.357 0.981 1.2256 1.4708 1.4513 1.4135 1.4643 1.0194 1.0195 1.523 1.5237 1.0959 1.3678 1.3679 1.0957 1.0948 1.0954 1.0953 1.0956 1.0948 1.5218 1.0928 1.093 1.5298 1.0964 1.0958 1.3948 1.085 1.3949 1.0851 1.5171 1.0969 1.3948 1.086 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 20 7 7 8 16 16 38 5 5 5 9 9 10 5 5 14 7 7 7 22 22 23 7 7 7 25 25 26 2 2 5 1 1 1 11 11 28 1 1 1 16 16 30 8 8 17 8 8 18 6 6 6 13 13 20 14 14 19 15 15 19 17 17 18 3 3 4 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 40 8 11 11 38 39 39 9 10 21 10 21 21 14 15 15 22 23 24 23 24 24 25 26 27 26 27 27 5 12 12 11 28 29 28 29 29 16 30 31 30 31 31 17 32 32 18 33 33 13 20 34 20 34 34 19 35 35 19 36 36 18 37 37 4 16 16 98.1643 111.9016 119.1315 121.7442 119.1243 109.5883 109.5704 106.1189 110.3442 110.5467 108.3312 111.2434 108.1467 108.1237 117.9651 117.9763 124.0586 110.1209 112.5897 111.1523 106.9367 107.5473 108.2768 111.1166 110.1408 112.551 107.586 108.2586 106.9765 124.1627 120.4769 115.345 111.544 107.6147 107.9606 109.6349 109.4466 110.6194 111.9592 107.9215 108.3797 110.2605 110.0827 108.1245 117.9745 122.3357 119.6868 117.9638 122.3452 119.6884 110.009 107.5308 108.2668 112.2665 109.6612 109.0037 119.9981 120.0006 120.0012 120.002 119.9983 119.9995 120.0031 120.0018 119.9951 122.8147 113.7998 123.3641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 40 40 8 8 8 11 11 11 7 7 11 11 7 7 8 8 38 38 38 39 39 39 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 5 5 15 15 5 5 14 14 2 2 2 5 5 5 1 1 1 30 30 30 31 31 31 8 8 32 32 8 8 33 33 6 6 13 13 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 13 13 13 20 20 7 7 7 7 7 7 8 8 8 8 11 11 11 11 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 11 28 29 16 30 31 4 16 9 10 21 9 10 21 14 15 14 15 2 12 2 12 13 20 34 13 20 34 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 17 32 17 32 18 33 18 33 1 28 29 1 28 29 6 20 34 6 20 34 6 20 34 19 35 19 35 19 36 19 36 3 4 3 4 3 4 18 37 18 37 17 37 17 37 179.9993 59.7087 -59.7193 -177.1154 -55.594 61.2766 0.5984 178.9689 61.6926 -61.7888 179.9074 -118.2983 118.2203 -0.0835 -89.9914 89.9705 89.9998 -90.0383 -0.0067 -178.5819 -179.9976 1.4272 57.6543 -179.803 -62.1652 173.711 -63.7462 53.8915 172.4013 -68.3597 53.3208 -64.5227 54.7164 176.3969 54.0733 173.3124 -65.0071 -53.3994 -172.5182 68.2041 -176.3593 64.5219 -54.7558 65.0309 -54.0879 -173.3655 179.9822 -0.6496 0.0228 179.391 -179.9727 0.6144 -0.0133 -179.4263 2.702 121.7985 -116.7025 -178.666 -59.5695 61.9296 178.9611 59.2585 -62.0699 58.7956 -60.907 177.7646 -60.415 179.8824 58.5539 -0.0209 179.8346 -179.4065 0.4491 0.0019 -179.855 179.431 -0.4259 117.8063 -63.8334 -121.0566 57.3037 0.648 179.0083 0.0107 179.9308 -179.8448 0.0753 -0.001 -179.9211 179.8558 -0.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 11480 LenP2D= 35687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.68D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00176 0.00333 0.00431 0.00457 0.00578 0.00678 0.00765 0.00898 0.01073 0.01552 0.01614 0.02043 0.02108 0.02157 0.02158 0.02159 0.02160 0.02231 0.02264 0.02322 0.02355 0.02478 0.03933 0.04213 0.04654 0.04835 0.04935 0.05158 0.05516 0.05534 0.05719 0.05752 0.05768 0.06204 0.06364 0.06583 0.07046 0.07227 0.11293 0.11506 0.13774 0.14101 0.15357 0.15608 0.15872 0.15982 0.15997 0.16000 0.16000 0.16001 0.16004 0.16008 0.16034 0.16070 0.16117 0.16255 0.17195 0.17981 0.18388 0.18788 0.20741 0.21989 0.22001 0.22312 0.23075 0.23901 0.24276 0.24958 0.25072 0.25145 0.25371 0.25523 0.26800 0.28842 0.29780 0.30204 0.30415 0.30512 0.32536 0.34022 0.34099 0.34139 0.34170 0.34182 0.34199 0.34228 0.34259 0.34276 0.34332 0.34464 0.34518 0.35188 0.35274 0.35277 0.35338 0.35391 0.35934 0.36872 0.39383 0.42553 0.42730 0.43522 0.44067 0.44407 0.44598 0.46505 0.46974 0.50312 0.51081 0.51477 0.52663 0.88129 0.92723 RFO step: Lambda=-5.86470537D-08. 1 2 3 0.00151918 0.00000127 0.00000000 0.00000058 0.00000012 0.00000012 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 3.57347 3.58763 2.39736 2.64908 1.88120 2.35915 2.83933 2.73874 2.64835 2.80192 1.93558 1.93650 2.91910 2.91810 2.08828 2.67858 2.67876 2.08860 2.08882 2.08690 2.08712 2.08860 2.08833 2.89148 2.08193 2.08641 2.90841 2.08122 2.08598 2.66921 2.06958 2.66999 2.06967 2.89567 2.10802 2.67315 2.07006 2.67284 2.07049 2.07038 1.71356 1.91420 2.08580 2.07016 2.12676 1.98127 1.98587 1.97202 1.93899 1.95397 1.80610 1.95297 1.90348 1.90177 2.10086 2.09487 2.08745 1.91398 1.94696 1.93466 1.88354 1.88694 1.89605 1.93724 1.91003 1.94873 1.88544 1.89842 1.88209 2.13324 2.13768 2.01226 1.91169 1.87291 1.90627 1.94413 1.92834 1.89935 1.95128 1.91321 1.85750 1.93400 1.90896 1.89663 2.09604 2.08274 2.10432 2.09756 2.08030 2.10530 1.91928 1.85609 1.98626 1.94927 1.89181 1.86126 2.09829 2.08848 2.09639 2.09646 2.09010 2.09661 2.09054 2.09640 2.09623 2.12457 1.91377 2.24437 2.86686 0.75399 -1.30224 -1.89806 0.25366 2.30175 0.00996 -3.10135 1.10181 -1.09571 -3.14106 -2.00787 2.07779 0.03244 -1.63541 1.51070 1.47320 -1.66388 -0.03300 3.11344 3.14129 0.00455 0.87785 2.99111 -1.24824 -3.11741 -1.00415 1.03968 3.06977 -1.12775 0.98762 -1.01534 1.07032 -3.09749 1.08998 -3.10754 -0.99217 -0.97319 -3.05258 1.14822 3.12014 1.04075 -1.04164 1.01382 -1.06556 3.13524 -3.14106 -0.01318 -0.00397 3.12391 -3.13899 0.01088 0.00709 -3.12623 0.07825 2.14745 -2.02243 -3.06821 -0.99901 1.11430 -2.93293 1.29390 -0.75154 1.21036 -0.84600 -2.89145 -0.88017 -2.93653 1.30121 -0.00193 3.13246 -3.12963 0.00475 -0.00431 -3.14022 3.12888 -0.00703 1.14280 -1.96584 -3.04648 0.12807 -0.98268 2.19186 0.00473 3.14052 -3.12962 0.00616 -0.00161 -3.13740 3.13428 -0.00151 0.00002 0.00005 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00001 0.00006 0.00000 -0.00003 -0.00005 0.00003 -0.00007 0.00007 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00004 0.00000 -0.00008 -0.00010 -0.00011 0.00004 0.00001 0.00007 -0.00003 0.00002 -0.00011 0.00003 -0.00006 0.00003 -0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00007 -0.00024 0.00015 -0.00004 0.00010 0.00005 -0.00001 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0.00006 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00022 -0.00001 0.00000 0.00007 -0.00001 -0.00013 -0.00016 -0.00025 0.00004 -0.00004 0.00007 -0.00004 0.00011 -0.00013 0.00001 -0.00005 0.00004 -0.00007 0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00006 0.00004 -0.00003 0.00003 0.00001 0.00001 -0.00007 -0.00003 0.00010 -0.00007 0.00006 -0.00008 -0.00002 0.00013 -0.00002 -0.00007 0.00009 -0.00001 0.00004 0.00001 -0.00006 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00016 -0.00010 0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00009 0.00010 0.00021 0.00024 0.00027 -0.00017 -0.00011 -0.00013 -0.00001 0.00012 -0.00121 -0.00115 -0.00102 -0.00299 -0.00293 -0.00280 0.00098 0.00100 0.00282 0.00284 0.00046 -0.00023 -0.00136 -0.00205 0.00031 0.00032 0.00021 -0.00032 -0.00032 -0.00043 -0.00035 -0.00036 -0.00033 -0.00041 -0.00042 -0.00039 -0.00053 -0.00053 -0.00051 -0.00057 -0.00060 -0.00062 -0.00055 -0.00058 -0.00060 -0.00058 -0.00061 -0.00063 0.00001 -0.00016 -0.00001 -0.00018 -0.00008 -0.00019 -0.00006 -0.00017 0.00265 0.00266 0.00272 0.00334 0.00336 0.00341 -0.00081 -0.00077 -0.00069 -0.00090 -0.00086 -0.00078 -0.00086 -0.00082 -0.00074 0.00008 -0.00004 0.00026 0.00013 0.00005 0.00002 0.00017 0.00014 0.00015 0.00029 0.00028 0.00042 0.00021 0.00035 -0.00008 -0.00008 0.00004 0.00005 0.00002 0.00001 0.00005 0.00004 3.57357 3.58762 2.39739 2.64919 1.88122 2.35913 2.83922 2.73881 2.64825 2.80203 1.93563 1.93656 2.91903 2.91817 2.08832 2.67855 2.67877 2.08861 2.08882 2.08691 2.08712 2.08861 2.08834 2.89159 2.08193 2.08639 2.90845 2.08123 2.08597 2.66921 2.06956 2.67000 2.06968 2.89573 2.10799 2.67315 2.07006 2.67284 2.07049 2.07038 1.71377 1.91418 2.08580 2.07023 2.12675 1.98114 1.98571 1.97177 1.93903 1.95393 1.80618 1.95293 1.90360 1.90164 2.10087 2.09482 2.08749 1.91391 1.94698 1.93470 1.88356 1.88693 1.89604 1.93718 1.91007 1.94870 1.88547 1.89843 1.88210 2.13317 2.13765 2.01235 1.91162 1.87297 1.90619 1.94411 1.92847 1.89933 1.95121 1.91330 1.85749 1.93404 1.90896 1.89657 2.09601 2.08273 2.10436 2.09755 2.08029 2.10531 1.91944 1.85598 1.98628 1.94925 1.89179 1.86122 2.09829 2.08850 2.09637 2.09644 2.09012 2.09661 2.09057 2.09638 2.09622 2.12456 1.91368 2.24447 2.86707 0.75423 -1.30197 -1.89823 0.25355 2.30161 0.00995 -3.10124 1.10060 -1.09687 3.14110 -2.01086 2.07486 0.02964 -1.63444 1.51170 1.47602 -1.66104 -0.03253 3.11321 3.13993 0.00249 0.87816 2.99142 -1.24803 -3.11773 -1.00447 1.03926 3.06942 -1.12811 0.98729 -1.01575 1.06991 -3.09788 1.08945 -3.10808 -0.99268 -0.97376 -3.05318 1.14760 3.11958 1.04017 -1.04224 1.01324 -1.06617 3.13461 -3.14105 -0.01335 -0.00398 3.12373 -3.13907 0.01069 0.00703 -3.12640 0.08090 2.15011 -2.01972 -3.06486 -0.99565 1.11771 -2.93373 1.29313 -0.75223 1.20946 -0.84686 -2.89223 -0.88103 -2.93735 1.30047 -0.00185 3.13241 -3.12938 0.00488 -0.00426 -3.14020 3.12905 -0.00689 1.14295 -1.96555 -3.04620 0.12848 -0.98247 2.19221 0.00464 3.14044 -3.12958 0.00621 -0.00159 -3.13738 3.13433 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.006749 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.844185e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 12 13 11 20 40 20 7 8 11 16 38 39 9 10 21 14 15 22 23 24 25 26 27 12 28 29 16 30 31 17 32 18 33 20 34 19 35 19 36 37 1.891 1.8985 1.2686 1.4018 0.9955 1.2484 1.5025 1.4493 1.4014 1.4827 1.0243 1.0248 1.5447 1.5442 1.1051 1.4174 1.4175 1.1052 1.1054 1.1043 1.1045 1.1052 1.1051 1.5301 1.1017 1.1041 1.5391 1.1013 1.1039 1.4125 1.0952 1.4129 1.0952 1.5323 1.1155 1.4146 1.0954 1.4144 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 20 7 7 8 16 16 38 5 5 5 9 9 10 5 5 14 7 7 7 22 22 23 7 7 7 25 25 26 2 2 5 1 1 1 11 11 28 1 1 1 16 16 30 8 8 17 8 8 18 6 6 6 13 13 20 14 14 19 15 15 19 17 17 18 3 3 4 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 40 8 11 11 38 39 39 9 10 21 10 21 21 14 15 15 22 23 24 23 24 24 25 26 27 26 27 27 5 12 12 11 28 29 28 29 29 16 30 31 30 31 31 17 32 32 18 33 33 13 20 34 20 34 34 19 35 35 19 36 36 18 37 37 4 16 16 98.1795 109.6753 119.5076 118.6117 121.8545 113.5183 113.7819 112.9882 111.0959 111.9545 103.482 111.8971 109.0615 108.9633 120.3703 120.0271 119.602 109.6628 111.5526 110.8477 107.9191 108.1136 108.6359 110.9955 109.4368 111.6538 108.0279 108.7714 107.8361 122.2256 122.4799 115.2939 109.532 107.3101 109.2211 111.3906 110.4859 108.8247 111.8002 109.619 106.4268 110.8101 109.3751 108.6687 120.0945 119.3324 120.5684 120.1811 119.1926 120.6246 109.9665 106.3459 113.8042 111.6847 108.3929 106.6426 120.2232 119.661 120.1145 120.1185 119.7539 120.1268 119.7793 120.1147 120.1051 121.7289 109.6511 128.593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 40 40 8 8 8 11 11 11 7 7 11 11 7 7 8 8 38 38 38 39 39 39 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 5 5 15 15 5 5 14 14 2 2 2 5 5 5 1 1 1 30 30 30 31 31 31 8 8 32 32 8 8 33 33 6 6 13 13 34 34 14 14 35 35 15 15 36 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 12 12 12 13 13 13 20 20 7 7 7 7 7 7 8 8 8 8 11 11 11 11 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 11 28 29 16 30 31 4 16 9 10 21 9 10 21 14 15 14 15 2 12 2 12 13 20 34 13 20 34 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 17 32 17 32 18 33 18 33 1 28 29 1 28 29 6 20 34 6 20 34 6 20 34 19 35 19 35 19 36 19 36 3 4 3 4 3 4 18 37 18 37 17 37 17 164.2591 43.2005 -74.613 -108.7507 14.5334 131.8804 0.5704 -177.6945 63.1291 -62.7797 180.0303 -115.0425 119.0487 1.8587 -93.7023 86.5566 84.4079 -95.3331 -1.8906 178.3872 179.9828 0.2606 50.2972 171.3778 -71.5188 -178.6144 -57.5338 59.5696 175.8848 -64.6156 56.5865 -58.1746 61.3251 -177.4729 62.4512 -178.0491 -56.8471 -55.7598 -174.8999 65.7881 178.7707 59.6306 -59.6814 58.0879 -61.0523 179.6357 -179.9697 -0.7554 -0.2276 178.9868 -179.8508 0.6235 0.4061 -179.1195 4.4833 123.0398 -115.8768 -175.7953 -57.2388 63.8446 -168.0443 74.1352 -43.0603 69.3483 -48.4722 -165.6677 -50.4302 -168.2507 74.5538 -0.1103 179.4766 -179.3149 0.2721 -0.2471 -179.9215 179.2717 -0.4027 65.4774 -112.6345 -174.5505 7.3377 -56.3036 125.5845 0.2708 179.9383 -179.3143 0.3532 -0.0921 -179.7596 179.5812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.22639999999984 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3.923149 3.446539 4.607148 4.205089 4.247322 2.868408 2.856083 5.205150 5.412330 4.469217 2.764564 3.982539 4.981008 6.502484 0.000000 5.441542 4.427314 8.437620 6.210461 2.693598 8.425508 3.400745 2.173336 4.478701 3.009780 3.469701 3.744818 6.268142 3.438323 1.095220 7.412936 3.921071 2.184568 3.446204 7.157201 4.126271 5.245843 4.304394 5.115189 2.698605 4.065015 2.676685 4.131914 3.139707 5.687445 6.841456 4.336656 0.000000 2.870677 5.290054 2.591718 3.198105 6.364220 2.185856 7.510954 6.742049 7.997966 8.772112 5.202870 4.224945 2.167152 6.632012 7.605719 1.115519 7.408863 8.293941 8.207137 2.138109 7.266205 8.890239 8.418770 7.311762 8.691994 9.583670 9.207005 4.041435 4.909200 3.082366 2.590926 6.203796 7.939165 0.000000 6.713019 6.573895 6.497093 4.488781 4.658864 7.420416 5.518878 3.442193 5.175219 6.161849 5.408018 5.102286 6.558075 2.174046 3.921339 6.808481 1.095430 3.441279 2.180800 5.713167 6.413075 6.143465 4.418569 5.106134 6.703134 7.008742 5.597151 4.261035 5.182653 5.741979 7.507980 2.511566 5.016410 7.608023 0.000000 7.034009 6.645371 9.173857 6.867071 4.656519 9.000175 5.447936 3.444217 6.059434 5.067259 5.497149 5.297568 7.257162 3.923707 2.175604 8.312175 3.441612 1.095655 2.180973 7.926462 6.363216 6.872253 5.462035 6.643457 5.007138 6.024869 4.297052 5.261261 4.572911 6.374640 7.813057 5.018763 2.514584 9.090157 4.349128 0.000000 7.567256 7.485099 8.347639 6.161377 5.380154 8.548307 6.258252 3.930878 6.332579 6.338526 6.234632 5.840796 7.387458 3.443566 3.442843 8.051870 2.180940 2.180692 1.095596 7.318363 7.251903 7.236276 5.508578 6.641414 6.629714 7.255675 5.530113 5.315601 5.427905 6.402245 8.116950 4.352658 4.353047 8.949998 2.513881 2.513871 0.000000 4.391018 7.226625 3.815387 4.271398 7.873713 1.024264 9.235463 7.863767 9.812514 10.311201 6.846008 5.483583 2.660952 7.681516 8.398864 2.111777 8.057653 8.747078 8.587300 3.342109 9.181792 10.811382 10.030126 9.251247 10.126359 11.258714 10.561488 5.207378 5.722977 3.084574 2.386637 7.503994 8.760662 2.607579 8.176868 9.355061 9.089368 0.000000 4.953394 7.470118 2.526834 3.728081 8.006595 1.024753 9.292137 7.975684 9.607127 10.521370 7.081175 5.851875 3.398194 7.529124 8.723106 2.115181 7.893126 9.041163 8.653535 2.641390 9.267798 10.589589 9.792443 8.903176 10.512035 11.420674 10.748460 5.321756 6.318979 3.749125 3.620755 7.148514 9.244838 2.540890 7.814979 9.781895 9.138679 1.708529 0.000000 5.180553 6.485088 0.995488 2.396796 6.645603 3.712215 7.640610 6.650237 7.454473 9.057264 6.069124 5.361311 4.504177 5.842974 7.775665 3.276773 6.349696 8.163582 7.523641 1.973787 7.702434 8.348425 7.590959 6.561768 9.385981 9.806162 9.246964 4.515608 6.184505 4.639798 5.391422 5.075649 8.506102 3.521112 6.056950 9.138139 8.104031 4.717693 3.369414 0.000000 0.4372971 0.1763214 0.1539545 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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 11789 LenP2D= 36739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1277.00489853755 -1276.91021240669 0.094686130859 -1277.28948723738 -0.379274830691 -1277.14491466742 0.144572569957 -1277.44436389003 -0.299449222603 -1277.48972314730 -0.045359257278 -1277.49062721842 -0.000904071115 -1277.49123172097 -0.000604502557 -1277.49131156227 -0.000079841300 -1277.49131895412 -0.000007391846 -1277.49150343799 -0.000184483868 -1277.49150322143 0.000000216562 -1277.49150371211 -0.000000490684 -1277.49150392597 -0.000000213863 -1277.49150399901 -0.000000073034 -1277.49150400036 -0.000000001357 -1277.49150400055 -0.000000000191 -1277.49150400063 -0.000000000072 -1277.49150400063 -0.000000000006 -1277.49150400 19 1.273521872076e+03 -6.373772104770e+03 2.135429910153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09284693e+00 -1.39692828e+00 -8.30762469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 7 7 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 1 1 0.019284610 0.044598028 -0.004604146 0.004887651 0.045270337 -0.001083766 0.012449855 0.017401176 -0.024689135 -0.001446685 -0.010708804 0.036484170 0.026797391 -0.001094708 -0.002872447 0.003141810 -0.013848960 -0.000877354 -0.004343226 0.000610264 0.000652592 0.009220589 0.059226415 -0.003189240 -0.004996144 0.004105799 0.008640486 -0.006144562 0.002942232 -0.007273487 -0.017709625 -0.030338103 0.000455788 -0.013543297 -0.011361378 0.003737653 0.000434799 -0.016987389 0.005646490 -0.000744228 -0.018829516 0.028424766 -0.007030632 -0.020735779 -0.026006566 0.001801881 0.007127480 -0.012024219 -0.000248506 -0.007674625 0.013438391 -0.003178527 -0.008660317 -0.012349540 -0.003023256 -0.013084822 0.000698930 -0.017441036 -0.008391036 -0.007585177 0.009232852 0.002077592 -0.001118668 -0.004218633 0.005142451 0.000361081 -0.002375614 -0.006415795 -0.000374133 0.003921400 0.001012142 0.004287618 0.002834417 0.000748347 -0.005300009 -0.004143713 0.005185864 0.000425560 -0.002181243 -0.006324772 0.001362005 -0.004038191 -0.008947293 0.002973624 -0.004717049 -0.008541400 -0.002412275 0.004060540 -0.005290472 0.004521270 0.001072750 -0.005474267 -0.006592556 0.001487344 0.005952180 0.002500835 0.000755046 0.005845851 -0.003199037 -0.003685784 0.014554888 -0.005038654 0.000001965 -0.003225593 0.005701257 -0.001393057 -0.003670249 -0.005367837 -0.001379086 -0.006333154 0.000397992 -0.007636861 -0.009137441 -0.004385905 0.011903653 -0.001280297 0.004953117 0.002330403 0.004555123 0.010680527 0.059226415 0.012535769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1277.52324319600 -1277.52338695783 -0.000143761822 -1277.52338523605 0.000001721774 -1277.52339448731 -0.000009251253 -1277.52339304963 0.000001437673 -1277.52339511179 -0.000002062161 -1277.52339515014 -0.000000038347 -1277.52339517339 -0.000000023247 -1277.52339517587 -0.000000002479 -1277.52339517631 -0.000000000440 -1277.52339517628 0.000000000024 -1277.52339518 11 1.272135968794e+03 -6.420047650592e+03 2.159716201014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 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 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74108 1.22730 0.97845 1.00775 1.07878 0.88385 1.78888 1.79561 1.80952 0.21266 0.21180 0.20947 0.57352 0.65824 0.83795 0.35911 0.53048 0.88118 1.13253 0.85919 0.97267 0.86376 1.25202 1.05411 1.06946 0.43480 0.23921 0.39121 1.13237 0.85938 0.95340 0.89236 1.19035 1.25425 1.00104 0.42243 0.50464 0.21421 1.13252 0.85917 0.97495 0.85749 1.06193 1.02599 1.29278 0.22943 0.36946 0.43826 1.15919 0.83101 0.81206 0.76379 0.99346 0.94399 1.14125 0.15930 0.07669 0.38178 1.15929 0.83120 0.82846 0.79215 0.98810 1.12078 0.96945 0.28844 0.43725 0.20172 1.17439 0.81410 0.73528 0.55125 0.83365 0.85786 0.88423 0.03314 0.13637 0.03759 1.17438 0.81398 0.75888 0.37718 0.84543 0.81570 0.90630 0.12590 -0.10959 -0.07425 1.17425 0.81432 0.72612 0.68964 0.92385 0.92294 0.86177 0.23218 0.21409 0.12446 1.17425 0.81432 0.72602 0.69126 0.87538 0.92325 0.91016 0.15330 0.21186 0.20848 1.17457 0.81411 0.78951 0.23778 0.84074 0.87627 0.75399 0.07436 0.05220 0.14531 1.17425 0.81403 0.70657 0.89002 0.82010 0.90448 0.94702 0.13190 0.18084 0.25675 1.17433 0.81421 0.71316 0.79888 0.87707 0.86453 0.90089 0.17004 0.18956 0.21549 1.17441 0.81400 0.75659 0.53438 0.80535 0.91819 0.88500 0.22252 0.07510 0.13616 1.17441 0.81401 0.75544 0.53638 0.79910 0.90794 0.90241 0.20612 0.03210 0.20640 1.17438 0.81411 0.73663 0.55676 0.84061 0.89223 0.85644 0.06281 0.11353 0.05858 1.17442 0.81414 0.75614 0.53070 0.79805 0.90278 0.90339 0.18176 0.00778 0.15353 1.17442 0.81414 0.75537 0.53197 0.80254 0.90935 0.89289 0.22112 0.05724 0.06798 1.17443 0.81417 0.75621 0.53908 0.79357 0.92687 0.88030 0.17431 0.14371 0.03294 1.17474 0.81391 0.81822 0.22732 0.82427 0.69801 0.87911 0.06419 0.16656 0.08634 0.50877 0.22889 0.50954 0.27302 0.51038 0.26720 0.51034 0.26349 0.51043 0.26586 0.50950 0.27147 0.51075 0.26533 0.49985 0.15586 0.50665 0.21097 0.50650 0.21293 0.51094 0.23476 0.51255 0.23304 0.51390 0.23442 0.50919 0.23814 0.51526 0.25313 0.51543 0.25395 0.51540 0.25310 0.50011 0.21936 0.49630 0.20524 0.47186 0.14922 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 S O O O N N 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 H H 0.214364 -0.268953 -0.424416 -0.241977 -0.262531 -0.616837 -0.057847 0.366092 -0.683622 -0.688287 0.241166 -0.825964 -0.718145 -0.321701 -0.334309 -0.106090 -0.222686 -0.227017 -0.235593 0.247340 0.262341 0.217434 0.222425 0.226176 0.223710 0.219032 0.223916 0.344293 0.282387 0.280577 0.254300 0.254411 0.251681 0.252675 0.231617 0.230623 0.231496 0.280530 0.298463 0.378924 0.00000 3.27160266e-02 -1.46766328e+00 8.77783034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0832 -3.7304 2.2311 4.3475 -101.6486 -134.0017 -119.1354 -1.3671 2.6225 8.7716 16.6133 -15.7398 -0.8735 -1.3671 2.6225 8.7716 123.1698 -45.4422 115.8411 -37.2501 -8.4030 -4.3941 34.5857 -25.0376 51.3339 4.0974 -5888.2073 -2007.5023 -1238.9424 -12.7678 58.2025 241.2698 205.5541 243.9324 200.9906 -1374.1943 -1151.3693 -561.1578 112.4401 38.4739 33.7606 0 -1277.5233952 8.785E-9 1.868E-5 12.3516096,-11.7021861,-0.6494235,-1.0164209,1.9497848,6.5214854 C01 [X(C14H20N2O3S1)] 0.032716 -1.4676633 0.877783 @ -0.000007173 0.000020071 -0.000007262 -0.000010722 0.000020260 0.000011071 0.000037650 0.000015612 0.000001922 -0.000007840 -0.000013872 0.000012919 0.000015744 0.000046940 0.000034271 -0.000029404 -0.000022985 0.000040296 0.000027344 -0.000017669 0.000028128 0.000013410 -0.000008551 0.000021390 -0.000006517 -0.000002828 -0.000022235 -0.000015187 0.000003877 -0.000019800 -0.000058098 -0.000045931 -0.000055219 -0.000024269 -0.000000201 -0.000027230 0.000047365 -0.000044667 0.000030787 -0.000005124 0.000015799 -0.000005218 -0.000003430 -0.000018453 -0.000004793 -0.000004444 0.000052218 -0.000058277 0.000000598 0.000002174 0.000008422 0.000002571 -0.000005853 0.000008956 0.000006161 0.000000188 0.000007003 -0.000035844 0.000015313 -0.000024205 -0.000002149 0.000006645 -0.000012643 -0.000002789 0.000001396 -0.000007579 -0.000000616 -0.000001766 -0.000002736 -0.000001372 -0.000000117 -0.000004077 0.000000285 -0.000006933 -0.000000380 -0.000004494 -0.000007921 0.000000764 -0.000001621 -0.000009149 0.000001113 0.000005820 0.000000292 0.000017440 0.000015232 -0.000003328 0.000013618 0.000004378 0.000001784 -0.000012978 -0.000009451 0.000008254 -0.000004220 0.000003139 0.000001271 -0.000000774 -0.000000559 -0.000005368 0.000003519 -0.000002864 -0.000017267 -0.000001023 0.000004413 0.000004146 0.000006569 0.000001640 -0.000007128 0.000009762 0.000006425 -0.000001766 0.000011883 0.000017542 0.000001481 -0.000004672 0.000028605 0.000015992 -0.000003065 -0.000004355 0.000008042 0.000008554 276.22639999999984 AuxInfo=1/0/N:9,10,19,17,18,14,15,13,12,7,8,16,11,20,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,19.1/rA:40SO1OO1NNCC3CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s2s5;s1s11;s1;s8;s8;s6s13;s14;s15;s17s18;s3s4s16;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000129837 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.22639999999984 0 1 AuxInfo=1/0/N:9,10,19,17,18,14,15,13,12,7,8,16,11,20,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,19.1/rA:40SO1OO1NNCC3CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s2s5;s1s11;s1;s8;s8;s6s13;s14;s15;s17s18;s3s4s16;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10480.inp" -scrdir="/scratch/" chk=000129837-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 000129837 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 32 16 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 (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| 0.000203 0.000053 0.099327 0.027264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.312493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.6720669122 248 572 248 79 79 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 40 40 40 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 0 276.22639999999984 AuxInfo=1/0/N:9,10,19,17,18,14,15,13,12,7,8,16,11,20,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,19.1/rA:40SO1OO1NNCC3CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s2s5;s1s11;s1;s8;s8;s6s13;s14;s15;s17s18;s3s4s16;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933360 0.000000 4.577510 6.254073 0.000000 3.498737 4.852256 2.316111 0.000000 4.112133 2.338724 6.656265 4.670753 0.000000 4.173790 6.831647 2.840671 3.389521 7.351707 0.000000 5.288569 2.808509 7.734640 5.909931 1.502506 8.692157 0.000000 4.698987 3.659377 6.738909 4.521943 1.449281 7.311425 2.550098 0.000000 6.194330 3.866383 7.740486 6.037806 2.512858 9.139199 1.544723 3.116167 0.000000 6.315813 3.902782 9.127004 7.172325 2.525259 9.843854 1.544193 3.129545 2.559274 0.000000 2.802113 1.268627 5.900683 4.130333 1.401448 6.397061 2.497656 2.491655 3.541549 3.583817 0.000000 1.890997 2.456713 5.056095 3.180185 2.477437 5.080077 3.873082 2.824204 4.774277 4.831578 1.530107 0.000000 1.898494 4.690562 3.763601 2.919292 5.310201 2.475001 6.673632 5.440595 7.410198 7.690858 4.239168 2.863861 0.000000 5.141375 4.480056 6.100197 3.902511 2.487327 6.994540 3.443340 1.417445 3.410769 4.239919 3.327328 3.370193 5.533953 0.000000 5.372235 4.536331 7.796086 5.513268 2.483129 7.965323 3.380183 1.417538 4.153145 3.327027 3.405107 3.530278 5.999346 2.450230 0.000000 2.853633 5.392759 2.399565 2.508604 6.074508 1.482713 7.352122 6.221780 7.831368 8.553747 5.041365 3.842889 1.539066 6.021542 6.999359 0.000000 6.125775 5.817315 6.663409 4.470387 3.779401 7.377662 4.695186 2.451958 4.583836 5.228836 4.610602 4.381776 6.168412 1.412485 2.825951 6.640962 0.000000 6.323643 5.862334 8.245099 5.929980 3.777743 8.306210 4.649015 2.453463 5.158681 4.520450 4.668895 4.508908 6.592254 2.828065 1.412896 7.541141 2.447235 0.000000 6.660510 6.406293 7.734888 5.475948 4.284560 8.032463 5.191541 2.835284 5.340364 5.347496 5.163742 4.871381 6.672534 2.451048 2.449977 7.379893 1.414567 1.414408 0.000000 3.414701 5.274464 1.401833 1.248407 5.570266 2.413566 6.784338 5.601546 6.988134 8.086301 4.780783 3.762288 2.541567 5.109829 6.561675 1.532325 5.704609 7.036175 6.654653 0.000000 5.029429 2.210482 7.718655 6.111363 2.062259 8.680663 1.105072 3.402504 2.173091 2.171354 2.436522 3.959589 6.621444 4.290240 4.248540 7.267936 5.620912 5.589383 6.168466 6.822414 0.000000 7.074837 4.514562 8.654887 7.066752 3.463764 10.142855 2.180981 4.143190 1.105240 2.788545 4.417142 5.756952 8.398617 4.481778 5.045818 8.801975 5.585011 6.045269 6.280075 7.970827 2.521052 0.000000 6.680344 4.648165 7.951427 6.108227 2.827424 9.326759 2.205100 2.882562 1.105354 2.842580 4.061665 5.073732 7.687941 2.934242 3.800196 8.116627 3.871172 4.560641 4.592432 7.179241 3.104522 1.787491 0.000000 5.827818 3.703599 6.890656 5.389135 2.753174 8.522040 2.195438 3.421718 1.104342 3.520064 3.458435 4.588135 6.979881 3.421380 4.679107 7.207019 4.670078 5.655234 5.654066 6.271936 2.502155 1.788876 1.794862 0.000000 6.042892 3.772997 9.342187 7.381186 2.765225 9.761502 2.196928 3.427093 3.521775 1.104456 3.528970 4.681447 7.472379 4.732021 3.348375 8.486846 5.692737 4.608541 5.644851 8.213681 2.510307 3.798694 3.858354 4.367387 0.000000 7.169543 4.530736 9.911915 8.057246 3.470003 10.776514 2.177604 4.158249 2.796530 1.105241 4.441754 5.797311 8.639051 5.150228 4.396385 9.443698 6.138034 5.520358 6.298856 8.946111 2.506379 2.569886 3.186992 3.796331 1.787999 0.000000 6.817745 4.692038 9.377248 7.294190 2.853360 10.068465 2.205705 2.915338 2.830906 1.105095 4.116284 5.150450 7.992271 3.916265 2.848107 8.864926 4.660317 3.806806 4.616636 8.313550 3.104040 3.152137 2.667150 3.854350 1.796267 1.786339 0.000000 2.455482 3.197413 4.328503 2.224754 2.766872 4.640086 4.190809 2.738769 4.770333 5.265201 2.187384 1.101710 2.819691 2.791946 3.622484 3.486004 3.702154 4.364967 4.401381 3.044467 4.438015 5.826427 4.913913 4.449872 5.307610 6.235066 5.435313 0.000000 2.483854 3.151113 5.849828 3.877080 2.801169 5.449612 4.225858 2.824478 5.278387 4.865768 2.177771 1.104077 3.154690 3.572597 3.061216 4.399006 4.350697 3.945635 4.513827 4.483646 4.440848 6.256483 5.452670 5.287684 4.551305 5.905583 5.059130 1.793805 0.000000 2.494254 4.927099 4.053582 2.700445 5.046670 2.815526 6.502071 4.893644 7.208448 7.425592 4.204819 2.694149 1.101336 4.908556 5.323946 2.187705 5.354175 5.740762 5.757333 2.715928 6.630521 8.252519 7.335075 6.863858 7.237364 8.437352 7.580532 2.446370 2.742184 0.000000 2.451128 5.359923 4.561433 3.986215 6.139285 2.644481 7.490207 6.291780 8.344551 8.406620 5.014469 3.663255 1.103851 6.500477 6.693583 2.171274 7.081890 7.263102 7.447566 3.481854 7.382695 9.311216 8.648166 7.964916 8.068217 9.356867 8.733449 3.804183 3.743077 1.791569 0.000000 5.031472 4.326761 5.429067 3.423440 2.702936 6.727935 3.514335 2.174734 3.185209 4.616223 3.335238 3.474291 5.457027 1.095173 3.439250 5.692631 2.183561 3.923149 3.446539 4.607148 4.205088 4.247322 2.868407 2.856083 5.205150 5.412330 4.469217 2.764564 3.982539 4.981008 6.502484 0.000000 5.441541 4.427314 8.437620 6.210461 2.693599 8.425508 3.400745 2.173336 4.478701 3.009780 3.469700 3.744817 6.268142 3.438324 1.095220 7.412935 3.921071 2.184568 3.446203 7.157201 4.126271 5.245844 4.304394 5.115189 2.698605 4.065015 2.676685 4.131914 3.139707 5.687444 6.841456 4.336656 0.000000 2.870677 5.290053 2.591718 3.198105 6.364220 2.185855 7.510954 6.742049 7.997965 8.772112 5.202870 4.224945 2.167152 6.632012 7.605719 1.115519 7.408863 8.293941 8.207137 2.138110 7.266205 8.890239 8.418769 7.311762 8.691994 9.583669 9.207005 4.041435 4.909200 3.082366 2.590925 6.203796 7.939164 0.000000 6.713019 6.573896 6.497093 4.488781 4.658864 7.420416 5.518878 3.442194 5.175219 6.161850 5.408018 5.102286 6.558075 2.174047 3.921339 6.808481 1.095431 3.441280 2.180801 5.713167 6.413075 6.143466 4.418568 5.106134 6.703134 7.008743 5.597151 4.261036 5.182653 5.741979 7.507980 2.511567 5.016410 7.608023 0.000000 7.034009 6.645372 9.173857 6.867071 4.656520 9.000175 5.447935 3.444218 6.059434 5.067259 5.497149 5.297568 7.257162 3.923708 2.175604 8.312175 3.441612 1.095655 2.180973 7.926462 6.363216 6.872254 5.462034 6.643457 5.007138 6.024869 4.297052 5.261261 4.572911 6.374640 7.813058 5.018763 2.514584 9.090157 4.349128 0.000000 7.567256 7.485099 8.347640 6.161376 5.380155 8.548306 6.258252 3.930879 6.332579 6.338526 6.234632 5.840796 7.387457 3.443567 3.442843 8.051869 2.180940 2.180693 1.095596 7.318363 7.251903 7.236277 5.508578 6.641414 6.629714 7.255676 5.530113 5.315601 5.427905 6.402244 8.116950 4.352659 4.353047 8.949998 2.513882 2.513871 0.000000 4.391018 7.226625 3.815387 4.271398 7.873714 1.024264 9.235462 7.863767 9.812514 10.311201 6.846008 5.483583 2.660952 7.681516 8.398864 2.111776 8.057653 8.747078 8.587300 3.342109 9.181792 10.811382 10.030125 9.251246 10.126359 11.258714 10.561488 5.207377 5.722977 3.084574 2.386637 7.503994 8.760662 2.607578 8.176868 9.355061 9.089368 0.000000 4.953393 7.470118 2.526834 3.728081 8.006595 1.024753 9.292136 7.975685 9.607126 10.521370 7.081175 5.851876 3.398194 7.529123 8.723106 2.115180 7.893126 9.041163 8.653535 2.641390 9.267797 10.589590 9.792442 8.903176 10.512035 11.420674 10.748460 5.321756 6.318979 3.749125 3.620755 7.148514 9.244837 2.540890 7.814979 9.781895 9.138679 1.708530 0.000000 5.180552 6.485087 0.995488 2.396795 6.645603 3.712215 7.640609 6.650237 7.454472 9.057263 6.069123 5.361311 4.504177 5.842973 7.775665 3.276774 6.349696 8.163582 7.523640 1.973787 7.702434 8.348425 7.590958 6.561768 9.385980 9.806161 9.246964 4.515607 6.184504 4.639798 5.391422 5.075649 8.506102 3.521112 6.056950 9.138139 8.104031 4.717694 3.369414 0.000000 C14H20N2O3S 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 0 276.22639999999984 AuxInfo=1/0/N:9,10,19,17,18,14,15,13,12,7,8,16,11,20,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3,17.1,19.1/rA:40SO1OO1NNCC3CCC3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s7;s2s5;s1s11;s1;s8;s8;s6s13;s14;s15;s17s18;s3s4s16;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4372971 0.1763214 0.1539545 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= 13530 NPrTT= 67640 LenC2= 11789 LenP2D= 36739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1277.05793465691 -1276.93025151014 0.127683146777 -1277.32094536733 -0.390693857196 -1277.15137927029 0.169566097039 -1277.48315629023 -0.331777019935 -1277.51889669114 -0.035740400909 -1277.52209110116 -0.003194410026 -1277.52325559278 -0.001164491616 -1277.52332108046 -0.000065487684 -1277.52332895295 -0.000007872483 -1277.52336021807 -0.000031265124 -1277.52336045356 -0.000000235489 -1277.52336039639 0.000000057172 -1277.52336077020 -0.000000373810 -1277.52336080128 -0.000000031078 -1277.52336080303 -0.000000001750 -1277.52336080312 -0.000000000098 -1277.52336080316 -0.000000000041 -1277.52336080320 -0.000000000035 -1277.52336080 19 1.272136247581e+03 -6.420048125379e+03 2.159716450082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409928. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.25D+02 5.70D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 9.45D+01 3.45D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.01D-01 5.61D-02. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.09D-04 7.76D-04. 76 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.08D-08 1.50D-05. 10 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.08D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 8.39D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 569 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.401 3.759 196.454 -6.696 -0.651 161.346 321.464 24.012 382.369 -33.637 -0.903 288.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3571.500S Wed Jul 5 03:33:52 2017 -88.06816 -18.82165 -18.78017 -18.72483 -14.02596 -13.98860 -10.04757 -9.99460 -9.95817 -9.95240 -9.93423 -9.92429 -9.91793 -9.91742 -9.91726 -9.91690 -9.91680 -9.91557 -9.88445 -9.88356 -7.66835 -5.69196 -5.68728 -5.67679 -1.02842 -0.94837 -0.93915 -0.85608 -0.82296 -0.77897 -0.72711 -0.70936 -0.68635 -0.68156 -0.67015 -0.63247 -0.61804 -0.58141 -0.56644 -0.55772 -0.53742 -0.51813 -0.50306 -0.46897 -0.45526 -0.44531 -0.44226 -0.43650 -0.42678 -0.42501 -0.41702 -0.39791 -0.39473 -0.38885 -0.38402 -0.38143 -0.37064 -0.36555 -0.35105 -0.34608 -0.34050 -0.33915 -0.33842 -0.33334 -0.32491 -0.32190 -0.30940 -0.30662 -0.29826 -0.28981 -0.28737 -0.26448 -0.24832 -0.23801 -0.23688 -0.20360 -0.19446 -0.19159 -0.17889 -0.06403 -0.05284 -0.04864 -0.01518 0.01354 0.02232 0.02997 0.07476 0.07971 0.08624 0.09575 0.10024 0.10906 0.11659 0.11842 0.12269 0.12727 0.13043 0.13107 0.13349 0.13870 0.14055 0.15273 0.15692 0.16186 0.16923 0.17612 0.17790 0.18289 0.18934 0.19409 0.19821 0.20062 0.20572 0.21082 0.21598 0.22842 0.23280 0.23791 0.24436 0.26266 0.26442 0.27793 0.28039 0.28296 0.28566 0.29309 0.29901 0.31482 0.31699 0.32691 0.33000 0.34012 0.34639 0.34849 0.35493 0.36128 0.36658 0.37446 0.38470 0.39367 0.39563 0.39861 0.40344 0.41120 0.41400 0.42481 0.42753 0.43363 0.44064 0.45802 0.46711 0.47156 0.48045 0.48758 0.50225 0.50621 0.51306 0.52189 0.52537 0.55043 0.55892 0.56571 0.59659 0.59864 0.60267 0.60904 0.62037 0.62633 0.64223 0.65612 0.66623 0.68304 0.69291 0.69767 0.70808 0.72902 0.74026 0.76268 0.78194 0.78861 0.81499 0.84179 0.86155 0.86509 0.87768 0.89366 0.89463 0.90412 0.91061 0.91927 0.92931 0.93689 0.95319 0.96440 0.97249 0.97537 1.01126 1.03077 1.04077 1.05072 1.06951 1.07756 1.08713 1.11495 1.12402 1.12821 1.14628 1.14924 1.17729 1.18663 1.19026 1.23089 1.26134 1.27221 1.30871 1.36679 1.37579 1.40226 1.42612 1.49222 1.54220 1.58459 1.68159 1.71559 5.17095 5.17837 5.29321 7.44856 22.30840 22.36872 22.45173 22.50911 22.54570 22.55118 22.55244 22.60966 22.62691 22.63333 22.65948 22.66887 22.67910 22.77137 31.46110 31.56003 41.44149 41.52815 41.56226 191.68967 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 S O O O N N 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 H H 0.214407 -0.269036 -0.424411 -0.241995 -0.262644 -0.616724 -0.057900 0.366018 -0.683766 -0.688204 0.241432 -0.826025 -0.718290 -0.321617 -0.334396 -0.105964 -0.222700 -0.226931 -0.235572 0.247325 0.262336 0.217470 0.222482 0.226197 0.223687 0.219031 0.223913 0.344292 0.282422 0.280601 0.254334 0.254368 0.251709 0.252618 0.231641 0.230581 0.231488 0.280493 0.298422 0.378911 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 S O O O N N C C C C C C C C C C C C C C 0.214407 -0.269036 -0.045500 -0.241995 -0.262644 -0.037809 0.204436 0.366018 -0.017617 -0.021574 0.241432 -0.199312 -0.183355 -0.067249 -0.082687 0.146654 0.008941 0.003649 -0.004084 0.247325 0.00000 -1.09669759e-01 1.69213145e+00 2.23114157e-01 2.10401075e+02 3.75929695e+00 1.96453804e+02 -6.69583939e+00 -6.50831021e-01 1.61345802e+02 -15.7583 -10.7162 -5.6719 0.0014 0.0015 0.0017 6.4045 10.9203 27.9889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.1365 8.4174 27.7886 35.5064 40.6622 48.1515 62.1234 74.7257 111.4601 117.3383 136.4806 155.1514 184.6655 210.5401 230.1140 231.2610 252.0511 257.8585 261.8330 279.2952 296.5666 300.7419 370.1220 383.0582 412.5491 418.6751 463.3068 465.4997 476.2897 543.4265 570.1124 571.7107 574.8157 619.3663 631.1411 643.2812 686.0689 696.1875 705.4559 732.2467 745.8950 769.0248 776.6769 853.4704 865.2238 905.9063 919.8818 920.0663 926.7952 940.9990 941.3469 980.7288 982.9138 989.1392 990.7439 998.0501 1024.5463 1047.9682 1074.8617 1087.3056 1120.0477 1141.8453 1150.0739 1160.4641 1171.8657 1179.1587 1179.8446 1211.9879 1227.3058 1245.7036 1250.8414 1259.7084 1304.6246 1306.0290 1315.4029 1339.8535 1371.3794 1373.6861 1382.4556 1391.7302 1391.9402 1428.5744 1433.9472 1438.2532 1464.5046 1469.1080 1475.3651 1483.3776 1487.1000 1583.1947 1587.3752 1608.6709 1624.8643 1672.5686 2906.6143 2980.3433 2983.2111 3012.9361 3028.6088 3030.6328 3075.7999 3083.9652 3085.0589 3087.2864 3089.7516 3108.5302 3128.4349 3137.1318 3149.5618 3157.6361 3169.6585 3461.7944 3516.3119 3594.8029 5.3155 6.0092 2.8972 4.2667 4.0211 8.5042 7.4849 6.9289 3.6216 4.9531 2.7879 5.3592 4.2645 3.6927 1.0752 1.2700 4.0435 3.8449 1.0948 2.6143 2.7902 3.2861 5.5006 6.4292 2.8782 3.2981 2.9105 3.9629 3.9545 3.4297 3.1293 3.4923 1.3072 6.1521 1.4686 5.3738 4.0037 5.0006 1.8458 4.0793 3.7546 2.3283 2.7891 1.2370 2.7894 1.7474 1.8777 1.3300 1.4314 1.4037 3.3387 1.3859 2.7713 2.9796 5.3738 1.3522 2.0187 2.3404 1.5493 2.5680 1.9726 2.4696 1.1431 1.1175 1.0551 1.3260 1.5518 1.4720 1.8688 1.6882 1.5029 1.6582 1.4570 1.3667 2.2551 1.3329 7.9077 1.2219 1.6722 1.8947 1.2240 1.1013 2.1905 1.1099 1.0456 1.0523 1.2253 1.7843 1.0643 8.3162 6.3179 6.3855 1.0970 8.7415 1.0813 1.0348 1.0357 1.0576 1.0601 1.0855 1.0997 1.0994 1.0998 1.1045 1.0999 1.1044 1.0849 1.0883 1.0928 1.0968 1.1016 1.0445 1.0640 1.0986 0.0002 0.0003 0.0013 0.0032 0.0039 0.0116 0.0170 0.0228 0.0265 0.0402 0.0306 0.0760 0.0857 0.0964 0.0335 0.0400 0.1514 0.1506 0.0442 0.1202 0.1446 0.1751 0.4440 0.5558 0.2886 0.3406 0.3681 0.5059 0.5285 0.5968 0.5993 0.6725 0.2545 1.3905 0.3447 1.3102 1.1103 1.4280 0.5412 1.2887 1.2307 0.8113 0.9913 0.5309 1.2303 0.8449 0.9362 0.6634 0.7244 0.7323 1.7431 0.7854 1.5775 1.7176 3.1078 0.7936 1.2485 1.5144 1.0546 1.7887 1.4580 1.8971 0.8908 0.8867 0.8537 1.0863 1.2727 1.2740 1.6585 1.5435 1.3854 1.5504 1.4611 1.3735 2.2990 1.4098 8.7623 1.3585 1.8829 2.1622 1.3973 1.3242 2.6537 1.3528 1.3213 1.3381 1.5714 2.3132 1.3868 12.2813 9.3795 9.7359 1.7065 14.4079 5.3825 5.4157 5.4309 5.6563 5.7290 5.8742 6.1300 6.1604 6.1671 6.2026 6.1868 6.2876 6.2560 6.3107 6.3866 6.4433 6.5205 7.3750 7.7511 8.3645 0.2663 0.6448 0.0354 2.3327 1.3447 2.8201 0.3372 0.8705 0.5332 1.1289 6.3506 4.5096 2.8117 10.6042 6.5026 30.4620 4.7965 2.1816 1.2303 8.7695 8.1330 0.0909 6.5727 15.6158 0.0395 5.0290 8.1684 39.0267 2.7957 18.8681 18.0108 7.6398 27.7400 0.3927 279.5138 26.6496 39.9558 5.6548 66.1674 8.9897 3.3792 8.4880 23.8316 0.0423 1.2103 12.9418 7.4235 3.4734 0.6343 0.3686 0.5365 0.2373 5.6348 21.0974 0.5403 0.2503 9.3201 332.6547 11.6205 23.3921 92.1116 11.4425 8.0605 9.5572 0.1487 3.1649 9.9789 11.6466 132.6504 15.0145 23.4914 15.6082 54.8212 7.5486 137.1585 1.0691 0.6404 25.9909 44.4261 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