Gaussian 09 GINC-KIMIK2032 CBGUSER 000080254 EM64L-G09RevD.01 12-Jun-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 294.2217999999998 0 1 AuxInfo=1/0/N:14,15,21,19,20,17,18,12,16,10,13,9,11,8,6,7,2,3,4,5,1/E:(4,5)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.1,19.1,20.1/rA:38SO1OO1O1NNNC3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;;s6s9;s2s7s9;s8s9;s7;s10;s6;s1s8;s13;s13;s17;s18;s19s20;s12;s12;s14;s14;s14;s15;s15;s15;s8;s16;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21462.inp" -scrdir="/scratch/" chk=000080254.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 000080254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 3 6 6 6 7 7 8 8 8 9 9 9 10 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 3 4 5 16 11 38 7 10 15 11 13 12 16 30 10 11 12 14 22 23 17 18 24 25 26 27 28 29 31 32 19 33 20 34 21 35 21 36 37 1.6303 1.4485 1.4487 1.7892 1.2209 0.9861 1.4023 1.3941 1.4597 1.3975 1.4173 1.4606 1.4582 1.0203 1.3429 1.4934 1.4807 1.4922 1.0971 1.0973 1.3985 1.3985 1.095 1.0943 1.0945 1.0952 1.0963 1.0926 1.0951 1.0955 1.3948 1.0852 1.3949 1.0862 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 7 7 10 6 6 11 12 12 16 10 10 11 6 6 9 2 2 7 8 8 8 9 9 22 7 7 17 10 10 10 24 24 25 6 6 6 27 27 28 1 1 1 8 8 31 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 16 5 16 16 38 10 15 15 11 13 13 16 30 30 11 12 12 9 14 14 7 9 9 9 22 23 22 23 23 17 18 18 24 25 26 25 26 26 27 28 29 28 29 29 8 31 32 31 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 108.7381 108.7024 97.0552 122.0014 108.8017 108.6666 115.5122 107.2878 118.4494 120.8634 108.1407 123.4295 126.6705 110.7308 109.3179 108.8357 105.1955 132.5287 122.2755 112.2367 120.7216 127.0096 130.2532 122.7102 106.8835 112.5007 110.0591 109.7538 109.113 109.1445 106.0596 120.2405 120.2584 119.5011 110.2878 112.0282 110.7716 107.353 108.5029 107.7553 110.0582 110.3188 113.681 108.3001 107.3964 106.8865 112.1438 106.4745 106.6768 111.2845 110.4954 109.5785 120.2477 122.0201 117.7088 120.2425 122.0797 117.6364 120.0029 120.0283 119.9675 120.004 120.0314 119.9625 120.0016 120.0016 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 16 3 3 3 4 4 4 5 5 5 10 10 15 15 7 7 15 15 7 7 7 10 10 10 6 6 13 13 6 6 11 11 16 16 16 30 30 30 12 12 12 30 30 30 11 11 12 12 10 10 12 12 10 10 10 11 11 11 6 6 6 9 9 9 7 7 18 18 7 7 17 17 13 13 33 33 13 13 34 34 17 17 35 35 18 18 36 36 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 16 16 16 16 16 16 16 16 16 7 7 7 7 10 10 10 10 15 15 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 38 38 38 8 31 32 8 31 32 8 31 32 11 13 11 13 9 14 9 14 27 28 29 27 28 29 2 9 2 9 17 18 17 18 9 22 23 9 22 23 1 31 32 1 31 32 6 14 6 14 2 7 2 7 8 22 23 8 22 23 24 25 26 24 25 26 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 40.5633 175.444 -72.0749 172.5831 -65.4769 51.4838 59.9967 -178.0633 -61.1026 -74.9066 47.0333 163.9941 5.2068 -160.5609 -136.0251 58.2072 -4.0065 177.9154 136.0989 -41.9792 -155.1273 85.4238 -34.6177 69.0207 -50.4282 -170.4697 -179.9915 -4.4867 -14.8131 160.6917 -166.9359 13.0259 29.9989 -150.0393 -179.5801 -57.6726 58.6895 60.5205 -177.5719 -61.2098 178.6521 59.5007 -62.4744 -61.1602 179.6883 57.7132 1.1855 179.1164 -178.6566 -0.7257 177.9974 2.074 -2.1402 -178.0636 -90.002 147.5554 32.074 90.1782 -32.2644 -147.7458 -53.9873 -173.4985 66.1503 128.2406 8.7295 -111.6218 179.9841 1.7851 0.022 -178.177 -179.9729 2.425 -0.0108 -177.613 -0.021 -179.6295 178.2543 -1.3542 -0.0015 -179.4728 177.7052 -1.7661 0.0086 179.9759 179.6173 -0.4154 0.0026 -179.9647 179.4744 -0.493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 11234 LenP2D= 35172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.20D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 88 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00423 0.00488 0.00706 0.01036 0.01275 0.01355 0.01465 0.01530 0.01882 0.01987 0.02050 0.02118 0.02147 0.02154 0.02156 0.02158 0.02161 0.02177 0.02430 0.02580 0.02841 0.03200 0.03737 0.04224 0.04957 0.05288 0.06185 0.06626 0.07141 0.07188 0.07493 0.07798 0.07882 0.08351 0.08986 0.09397 0.10338 0.10924 0.13406 0.15100 0.15525 0.15615 0.15669 0.15943 0.15997 0.15998 0.16000 0.16005 0.16012 0.16227 0.16329 0.16908 0.18007 0.19290 0.19675 0.21850 0.22007 0.23190 0.23371 0.23412 0.24674 0.25078 0.25406 0.26509 0.27113 0.28337 0.29908 0.32834 0.32941 0.33733 0.33965 0.34180 0.34192 0.34239 0.34303 0.34434 0.34529 0.34593 0.35199 0.35267 0.35276 0.35277 0.35370 0.35728 0.35933 0.36656 0.39828 0.41817 0.42148 0.42456 0.43356 0.43779 0.44734 0.45189 0.46097 0.46214 0.46429 0.46550 0.47513 0.54761 0.55682 0.57786 0.88018 0.88396 0.96795 1.68101 2.60121 RFO step: Lambda=-1.48455329D-07. 1 2 3 0.00186541 0.00000240 0.00000000 0.00000204 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 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 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 4.56660 3.09021 3.08709 6.14606 2.45239 1.96570 2.68654 2.64855 2.80197 2.67138 2.69856 2.78801 2.70032 1.93583 2.63271 2.74360 2.88180 2.83657 2.08976 2.09384 2.67572 2.68011 2.08704 2.08065 2.09110 2.07999 2.08809 2.07882 2.09078 2.08544 2.66608 2.06291 2.66629 2.07041 2.67321 2.06983 2.67309 2.07022 2.06979 1.65087 1.84289 0.45852 1.94705 1.19254 2.00923 1.92817 1.86056 2.04476 2.13152 1.91133 2.13020 2.22904 2.09683 1.98954 2.00509 1.87627 2.20874 2.19817 1.92202 2.10720 2.25264 2.15326 2.27826 1.85121 2.03148 1.87613 1.86979 1.90498 1.91108 1.86308 2.08096 2.09825 2.10382 1.95675 1.92251 1.93418 1.88420 1.89148 1.87196 1.88622 1.91449 1.92274 1.92455 1.89422 1.92124 2.07095 1.07709 2.25985 1.92883 1.93214 1.93181 2.08149 2.08526 2.11641 2.08693 2.08939 2.10648 2.10598 2.08236 2.09478 2.09947 2.08671 2.09686 2.08842 2.09778 2.09697 -2.04051 -0.05263 -2.06845 1.72281 -2.82949 -1.18222 -1.38881 0.34208 1.98934 0.43505 2.16594 -2.46998 -0.03084 -3.01460 -2.49094 0.80849 0.06938 -3.02197 2.48767 -0.60368 -3.07716 1.10720 -1.01030 0.85799 -1.24084 2.92485 3.09519 -0.01689 -0.21562 2.95549 -2.49446 0.66620 0.83552 -2.28700 -1.26892 0.87274 2.86961 1.21427 -2.92725 -0.93039 0.46744 -0.72206 -2.86876 -2.01026 3.08343 0.93673 -0.08040 3.00556 3.06306 -0.13416 -3.05043 0.05873 0.08931 -3.08471 2.82178 0.69524 -1.33840 -0.31761 -2.44415 1.80539 -0.78614 -2.88468 1.32979 2.41623 0.31769 -1.75103 -3.12137 0.01294 0.00109 3.13540 3.13962 0.02757 0.01735 -3.09470 -0.01708 3.13632 3.13193 0.00215 -0.01999 3.13952 3.09176 -0.03192 0.01449 -3.13180 -3.13900 -0.00209 0.00426 -3.13265 3.12783 -0.00907 0.00005 -0.00009 -0.00010 -0.00002 -0.00006 -0.00007 0.00004 0.00004 0.00001 -0.00005 0.00001 -0.00002 -0.00010 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00050 -0.00004 -0.00024 -0.00032 -0.00002 -0.00010 0.00011 0.00005 0.00016 -0.00014 0.00012 0.00000 -0.00022 -0.00004 0.00002 0.00009 0.00000 -0.00004 -0.00006 -0.00003 -0.00007 -0.00006 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00025 0.00016 0.00008 0.00004 -0.00032 0.00025 0.00003 -0.00006 -0.00018 0.00019 0.00007 -0.00001 0.00005 0.00039 0.00005 0.00012 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00003 -0.00002 0.00004 0.00006 -0.00014 -0.00004 0.00000 0.00009 -0.00007 -0.00006 0.00013 -0.00008 0.00005 0.00008 -0.00004 -0.00002 0.00002 -0.00007 -0.00014 0.00003 -0.00006 0.00001 0.00023 0.00018 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0.00047 0.00009 0.00004 0.00008 0.00037 -0.00004 0.00033 0.00007 0.00011 -0.00018 -0.00006 -0.00003 0.00012 0.00004 0.00003 -0.00006 -0.00001 0.00006 -0.00016 -0.00001 0.00007 0.00006 -0.00010 -0.00005 0.00015 -0.00002 0.00007 0.00003 -0.00007 0.00005 -0.00007 -0.00011 -0.00005 -0.00001 -0.00015 0.00006 0.00026 0.00019 -0.00045 -0.00039 0.00019 0.00025 -0.00011 -0.00004 -0.00006 0.00010 -0.00008 -0.00003 0.00012 -0.00008 0.00008 0.00000 -0.00005 0.00006 -0.00001 0.00009 -0.00005 -0.00005 0.00073 0.00085 -0.00016 -0.00019 -0.00025 -0.00057 0.00077 0.00070 0.00039 0.00079 0.00073 0.00042 0.00002 -0.00134 -0.00047 -0.00183 0.00005 -0.00050 0.00026 -0.00030 -0.00314 -0.00286 -0.00314 -0.00344 -0.00317 -0.00344 -0.00002 -0.00009 0.00144 0.00137 0.00294 0.00304 0.00131 0.00141 0.00079 0.00082 0.00083 0.00190 0.00193 0.00194 0.00000 0.00040 0.00023 -0.00099 -0.00059 -0.00076 -0.00011 0.00050 -0.00026 0.00035 0.00004 0.00012 0.00019 0.00027 -0.00108 -0.00114 -0.00124 -0.00125 -0.00131 -0.00142 0.00244 0.00249 0.00252 0.00178 0.00183 0.00185 0.00027 0.00048 0.00016 0.00038 -0.00020 -0.00035 -0.00009 -0.00024 -0.00007 -0.00006 -0.00029 -0.00027 -0.00007 -0.00003 0.00008 0.00012 -0.00008 -0.00005 -0.00010 -0.00007 0.00016 0.00012 0.00012 0.00009 4.56735 3.09010 3.08674 6.14630 2.45234 1.96545 2.68666 2.64861 2.80206 2.67118 2.69866 2.78796 2.69995 1.93578 2.63268 2.74371 2.88181 2.83657 2.08982 2.09378 2.67562 2.68005 2.08701 2.08070 2.09112 2.07998 2.08806 2.07884 2.09080 2.08547 2.66611 2.06294 2.66632 2.07041 2.67322 2.06983 2.67310 2.07022 2.06980 1.65075 1.84284 0.45854 1.94722 1.19241 2.00961 1.92851 1.86051 2.04460 2.13199 1.91143 2.13024 2.22912 2.09720 1.98951 2.00542 1.87635 2.20885 2.19799 1.92197 2.10717 2.25276 2.15330 2.27828 1.85115 2.03147 1.87619 1.86964 1.90498 1.91115 1.86314 2.08086 2.09820 2.10397 1.95673 1.92258 1.93421 1.88413 1.89153 1.87189 1.88611 1.91444 1.92273 1.92441 1.89428 1.92149 2.07114 1.07664 2.25947 1.92902 1.93240 1.93171 2.08145 2.08520 2.11651 2.08685 2.08935 2.10660 2.10590 2.08245 2.09478 2.09943 2.08677 2.09685 2.08852 2.09774 2.09692 -2.03978 -0.05178 -2.06861 1.72262 -2.82974 -1.18279 -1.38804 0.34278 1.98973 0.43585 2.16667 -2.46956 -0.03081 -3.01594 -2.49141 0.80666 0.06943 -3.02247 2.48793 -0.60398 -3.08030 1.10434 -1.01344 0.85454 -1.24400 2.92140 3.09517 -0.01698 -0.21418 2.95686 -2.49153 0.66924 0.83683 -2.28558 -1.26813 0.87356 2.87044 1.21617 -2.92532 -0.92844 0.46744 -0.72166 -2.86853 -2.01125 3.08284 0.93597 -0.08051 3.00606 3.06280 -0.13381 -3.05038 0.05886 0.08950 -3.08444 2.82070 0.69411 -1.33964 -0.31886 -2.44546 1.80397 -0.78370 -2.88219 1.33231 2.41801 0.31952 -1.74918 -3.12110 0.01343 0.00125 3.13578 3.13942 0.02722 0.01726 -3.09494 -0.01715 3.13627 3.13164 0.00187 -0.02006 3.13949 3.09184 -0.03180 0.01441 -3.13185 -3.13910 -0.00216 0.00441 -3.13252 3.12795 -0.00898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000020 0.008447 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.102908e-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 1 1 1 1 2 3 6 6 6 7 7 8 8 8 9 9 9 10 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 3 4 5 16 11 38 7 10 15 11 13 12 16 30 10 11 12 14 22 23 17 18 24 25 26 27 28 29 31 32 19 33 20 34 21 35 21 36 37 2.4165 1.6353 1.6336 3.2524 1.2977 1.0402 1.4217 1.4016 1.4827 1.4136 1.428 1.4754 1.4289 1.0244 1.3932 1.4519 1.525 1.501 1.1059 1.108 1.4159 1.4183 1.1044 1.101 1.1066 1.1007 1.105 1.1001 1.1064 1.1036 1.4108 1.0916 1.4109 1.0956 1.4146 1.0953 1.4145 1.0955 1.0953 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 1 7 7 10 6 6 11 12 12 16 10 10 11 6 6 9 2 2 7 8 8 8 9 9 22 7 7 17 10 10 10 24 24 25 6 6 6 27 27 28 1 1 1 8 8 31 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 16 5 16 16 38 10 15 15 11 13 13 16 30 30 11 12 12 9 14 14 7 9 9 9 22 23 22 23 23 17 18 18 24 25 26 25 26 26 27 28 29 28 29 29 8 31 32 31 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 94.5881 105.5898 26.2712 111.558 68.3275 115.1201 110.4759 106.6021 117.1564 122.1274 109.5114 122.0513 127.7145 120.1395 113.9924 114.8832 107.5026 126.5516 125.9457 110.1239 120.7339 129.067 123.3728 130.5344 106.0665 116.3953 107.4944 107.1313 109.1473 109.4968 106.7467 119.2301 120.2207 120.54 112.1134 110.1516 110.8205 107.9567 108.3739 107.2553 108.0725 109.6922 110.1648 110.2689 108.5307 110.0787 118.6566 61.7129 129.48 110.5139 110.7036 110.6848 119.2603 119.4768 121.2615 119.5723 119.713 120.6927 120.6636 119.3107 120.0223 120.2909 119.5596 120.1415 119.6578 120.194 120.1477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 16 3 3 3 4 4 4 5 5 5 10 10 15 15 7 7 15 15 7 7 7 10 10 10 6 6 13 13 6 6 11 11 16 16 16 30 30 30 12 12 12 30 30 30 11 11 12 12 10 10 12 12 10 10 10 11 11 11 6 6 6 9 9 9 7 7 18 18 7 7 17 17 13 13 33 33 13 13 34 34 17 17 35 35 18 18 36 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 16 16 16 16 16 16 16 16 16 7 7 7 7 10 10 10 10 15 15 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 38 38 38 8 31 32 8 31 32 8 31 32 11 13 11 13 9 14 9 14 27 28 29 27 28 29 2 9 2 9 17 18 17 18 9 22 23 9 22 23 1 31 32 1 31 32 6 14 6 14 2 7 2 7 8 22 23 8 22 23 24 25 26 24 25 26 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 -116.9127 -3.0156 -118.5135 98.71 -162.1176 -67.7362 -79.5729 19.5996 113.9809 24.9268 124.0992 -141.5194 -1.7669 -172.7237 -142.7202 46.3229 3.9751 -173.146 142.533 -34.588 -176.3085 63.4379 -57.8861 49.1589 -71.0946 167.5814 177.3411 -0.9679 -12.354 169.337 -142.9222 38.1705 47.8719 -131.0353 -72.7038 50.0044 164.4165 69.5725 -167.7193 -53.3072 26.7822 -41.371 -164.3677 -115.1792 176.6675 53.6709 -4.6066 172.2059 175.5005 -7.687 -174.7767 3.3652 5.1171 -176.741 161.6761 39.8346 -76.6848 -18.1978 -140.0393 103.4413 -45.0425 -165.2801 76.1913 138.4398 18.2022 -100.3263 -178.8411 0.7417 0.0626 179.6453 179.8867 1.5796 0.9939 -177.3132 -0.9784 179.6981 179.4465 0.123 -1.1452 179.8811 177.1451 -1.8286 0.8302 -179.4387 -179.8512 -0.12 0.2439 -179.4874 179.2117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2217999999998 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3.279680 3.579142 4.308203 3.767654 3.770457 1.475351 1.524981 2.607111 2.651945 0.000000 5.134745 3.010838 5.035748 6.026772 3.840797 2.492997 1.428014 5.600481 3.681149 3.626302 2.550950 5.113746 0.000000 4.762628 5.002736 5.432226 4.115395 4.112837 2.523448 3.693395 4.655439 2.613415 1.501046 3.765388 3.251863 4.979305 0.000000 4.746061 4.741306 5.763802 5.094807 3.255259 1.482738 2.478675 6.064313 3.608469 2.524516 3.594600 5.027689 3.026219 3.052681 0.000000 3.252356 3.302468 1.523878 3.053472 4.213968 5.297609 4.828258 1.428948 3.260477 4.456921 3.543106 2.517070 5.927966 5.233293 6.343307 0.000000 5.081745 3.065599 4.849735 6.273262 3.951478 3.689662 2.453325 5.937113 4.477586 4.683238 3.135120 5.773404 1.415927 6.078335 4.080184 6.004595 0.000000 6.427839 4.237541 6.407339 7.210071 5.027142 3.003418 2.467680 6.706562 4.606428 4.280403 3.686686 6.054722 1.418251 5.451614 3.283612 7.194825 2.461122 0.000000 6.345444 4.312487 6.116067 7.621286 5.195622 4.873590 3.740427 7.263284 5.846600 5.986504 4.494224 7.142165 2.438872 7.346841 5.068618 7.323191 1.410831 2.826198 0.000000 7.457034 5.215266 7.408421 8.401618 6.043481 4.379324 3.752964 7.908347 5.949721 5.679627 4.898927 7.375944 2.444855 6.839019 4.448483 8.326231 2.834159 1.410937 2.445871 0.000000 7.427783 5.250619 7.289639 8.587317 6.120610 5.157630 4.252426 8.155417 6.476890 6.409893 5.230460 7.852419 2.824486 7.680106 5.225171 8.387239 2.455038 2.450511 1.414603 1.414536 0.000000 3.969440 4.094058 3.603590 2.997717 4.313390 4.132048 4.398309 2.092962 2.157490 2.816474 3.444213 1.105856 5.802614 2.985681 5.181343 2.709443 6.475376 6.744432 7.874434 8.099178 8.599413 0.000000 5.246483 3.791474 4.268904 4.618451 5.306753 4.194943 4.285467 2.089831 2.163595 3.037733 3.254146 1.108011 5.573089 3.515146 5.534570 3.393448 6.362361 6.329133 7.672809 7.653411 8.249785 1.776717 0.000000 5.759091 5.704599 6.437090 5.186946 4.926911 2.772960 4.102703 5.584848 3.418202 2.172783 4.426843 4.141225 5.224157 1.104416 3.086251 6.269813 6.461787 5.408739 7.622880 6.756996 7.756457 3.973451 4.198356 0.000000 5.076718 5.276874 5.486759 4.144291 4.750328 3.416267 4.402853 4.290746 2.778997 2.145727 4.152250 2.862429 5.763120 1.101034 4.127888 4.980330 6.817814 6.295155 8.131871 7.701963 8.524127 2.405735 2.951210 1.783758 0.000000 4.345288 5.458808 5.489833 3.634342 3.734842 2.956633 4.115248 5.100675 3.213558 2.158330 4.260572 3.828716 5.351737 1.106560 3.046864 5.399994 6.324496 5.911413 7.591115 7.248049 7.997925 3.346879 4.303292 1.792949 1.777514 0.000000 5.343371 5.589552 6.482714 5.399024 3.983728 2.102996 3.384193 6.518361 4.045270 2.735297 4.358549 5.317911 4.035123 2.696304 1.100685 6.876289 5.161951 4.105393 6.123965 5.261381 6.170266 5.316599 5.716424 2.441300 3.790759 2.625159 0.000000 3.972170 4.767412 5.346558 4.474036 2.431211 2.126880 2.788408 6.037549 3.804975 2.907431 3.738025 5.148676 3.337657 3.414050 1.104967 6.064104 4.066604 3.900132 5.094620 4.953538 5.475017 5.190153 5.840385 3.705877 4.439504 3.093745 1.809730 0.000000 5.538420 5.112735 6.440156 6.074606 3.956675 2.129133 2.753519 6.840431 4.385625 3.415722 4.089002 5.872083 2.757516 4.045285 1.100065 7.144299 3.804091 2.629531 4.534359 3.602219 4.454850 6.146916 6.319044 3.916577 5.111702 4.118890 1.786416 1.807127 0.000000 4.791630 2.680306 2.832632 4.682902 5.190318 5.058168 4.458850 1.024395 2.907489 4.285050 3.056630 2.110715 5.472220 5.260647 6.407213 2.079214 5.739998 6.534182 6.978622 7.651398 7.849585 2.977395 2.394472 6.093919 4.959757 5.821577 6.943811 6.468914 7.060853 0.000000 2.896800 4.087222 2.095615 2.231818 4.057059 5.402461 5.184891 2.091423 3.478799 4.436213 4.047321 2.694044 6.385066 4.933521 6.290813 1.106391 6.547416 7.633725 7.906743 8.824562 8.949537 2.419687 3.635467 6.020336 4.623483 4.921840 6.702257 5.921065 7.196404 2.985332 0.000000 4.044719 3.949683 2.091145 3.912845 5.146375 6.343405 5.766297 2.091591 4.285632 5.532485 4.440215 3.432681 6.764686 6.309365 7.407383 1.103566 6.698345 8.050872 7.942424 9.111565 9.068793 3.641478 4.142947 7.338658 5.992869 6.483061 7.969654 7.109268 8.172403 2.419852 1.817834 0.000000 4.304862 2.601297 3.955078 5.607800 3.427797 3.953148 2.666917 5.374050 4.275285 4.698731 2.926269 5.415816 2.172031 6.102000 4.426717 5.234596 1.091645 3.444687 2.186462 3.925702 3.450449 6.074730 6.132508 6.656735 6.751820 6.264265 5.510813 4.198003 4.385189 5.220589 5.789639 5.860445 0.000000 6.784613 4.665848 6.823350 7.341418 5.382990 2.758558 2.695066 6.776405 4.508500 3.970961 3.894171 5.927185 2.179947 4.960305 3.072524 7.419644 3.449291 1.095616 3.921098 2.183854 3.446755 6.570043 6.061022 4.731550 5.794147 5.524492 3.649779 3.939910 2.468076 6.652997 7.790901 8.331999 4.341975 0.000000 6.643456 4.806967 6.344267 8.044876 5.652586 5.809341 4.618974 7.746729 6.593346 6.848653 5.198730 7.798973 3.429651 8.225380 5.980918 7.654887 2.168670 3.921497 1.095309 3.439635 2.179741 8.524255 8.391014 8.577652 8.981503 8.408449 7.057663 5.867197 5.491597 7.434146 8.271097 8.163740 2.513635 5.016290 0.000000 8.451499 6.192910 8.443296 9.325066 6.994306 5.061661 4.635907 8.794452 6.752957 6.366226 5.809749 8.173416 3.436563 7.406080 5.031198 9.297882 3.929655 2.171629 3.440610 1.095513 2.181130 8.888411 8.355278 7.172491 8.279493 7.853145 5.691340 5.652385 4.088161 8.525363 9.781282 10.100766 5.021181 2.510830 4.347962 0.000000 8.403591 6.247768 8.257889 9.619407 7.109853 6.229108 5.347701 9.188573 7.566809 7.497692 6.303596 8.928850 3.919769 8.748663 6.215444 9.395837 3.446105 3.442607 2.181564 2.181007 1.095285 9.688221 9.311549 8.786905 9.604958 9.053083 7.128629 6.447366 5.374690 8.842475 9.981301 10.033561 4.356379 4.352672 2.513478 2.514734 0.000000 2.946242 1.609973 1.040206 3.676929 3.275353 4.333538 3.410985 2.499480 2.900868 4.047032 2.269331 3.145091 4.189581 5.272482 5.336144 2.092790 4.012920 5.544290 5.277374 6.516697 6.410065 3.746320 4.028422 6.182952 5.421614 5.484062 6.135069 5.059790 5.898560 2.532644 2.856564 2.690410 3.188522 5.994514 5.566837 7.545588 7.382430 0.000000 0.4539024 0.2019899 0.1883900 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68387 LenC2= 12076 LenP2D= 38212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.26D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1366.42764478860 -1365.99008483285 0.437559955748 -1366.84040232495 -0.850317492097 -1366.86868127380 -0.028278948848 -1367.15082633512 -0.282145061321 -1367.18596660453 -0.035140269414 -1367.19223075400 -0.006264149474 -1367.19311420819 -0.000883454185 -1367.19317884631 -0.000064638119 -1367.19318557904 -0.000006732728 -1367.19325486326 -0.000069284229 -1367.19325325306 0.000001610200 -1367.19325546647 -0.000002213409 -1367.19325543495 0.000000031528 -1367.19325551187 -0.000000076926 -1367.19325551514 -0.000000003274 -1367.19325551541 -0.000000000264 -1367.19325551541 -0.000000000004 -1367.19325551539 0.000000000024 -1367.19325552 19 1.364151145020e+03 -6.844596813570e+03 2.295379758544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20143636e+00 -3.82565263e+00 5.62575160e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034897711 -0.037278151 0.082181122 0.005402799 0.063183926 0.032667937 -0.082769744 -0.001521664 0.046684884 -0.005593807 -0.094273308 -0.158008117 0.029664103 0.164206303 0.001125211 0.009952720 -0.001968377 -0.027299552 0.009899564 0.005783835 0.012032874 -0.012541269 0.013529217 -0.006414844 0.019271043 0.028865440 0.012242767 -0.009424713 -0.034834334 -0.010917860 -0.039148238 -0.035126832 -0.012278773 0.007531219 -0.005392357 0.005304955 -0.007629884 -0.011412066 0.000593940 0.005533091 -0.003258098 -0.002413607 0.002015700 -0.011091310 0.003698476 0.034873184 -0.022545654 0.027279977 -0.002728669 0.009918389 0.018603094 0.003383590 -0.009155556 -0.014098168 0.000748713 0.003288968 0.001063849 0.003862270 -0.001167167 -0.004157024 0.013734950 0.008743479 -0.004490286 0.002093977 0.006931681 0.001924456 -0.004613993 -0.014246745 0.005510305 0.001501933 -0.003132139 -0.006431204 -0.003894972 0.002171718 0.002558690 0.001614650 -0.008570580 0.001659623 -0.001411172 -0.002753530 -0.004388298 0.000296187 -0.005122165 0.008192067 0.001726332 0.007677405 -0.002471397 0.003765949 -0.000648205 -0.012294850 0.000077828 0.002628898 0.002656823 -0.013132717 -0.009527883 0.004561093 -0.007516022 -0.001907883 0.001714520 -0.005249572 -0.004572128 -0.001468689 0.000270754 0.004604019 0.003880048 0.002937818 -0.002287325 -0.005030237 0.005438620 0.003466204 -0.001659179 -0.004839931 -0.003206024 -0.002314625 0.164206303 0.029296484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1367.39988208638 -1367.39989969004 -0.000017603661 -1367.39989458917 0.000005100873 -1367.39989966768 -0.000005078512 -1367.39989985859 -0.000000190907 -1367.39989989650 -0.000000037916 -1367.39989990221 -0.000000005709 -1367.39989990276 -0.000000000553 -1367.39989990285 -0.000000000080 -1367.39989990281 0.000000000032 -1367.39989990 10 1.361782503104e+03 -7.108051812303e+03 2.430360792087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.225421 -18.770078 -18.769788 -18.766747 -18.735418 -14.086346 -14.080895 -13.998094 -9.999869 -9.966225 -9.964613 -9.962177 -9.942809 -9.940472 -9.919979 -9.917930 -9.917373 -9.914580 -9.914255 -9.913067 -9.912325 -7.819035 -5.840064 -5.836653 -5.833341 -0.990233 -0.952680 -0.930653 -0.909968 -0.868494 -0.830029 -0.821279 -0.774921 -0.753346 -0.699771 -0.686825 -0.671789 -0.647280 -0.630169 -0.588096 -0.575849 -0.569581 -0.563188 -0.538350 -0.514043 -0.488814 -0.474228 -0.459234 -0.446827 -0.445361 -0.432586 -0.412277 -0.406995 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 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 N 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 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 0.74137 1.22685 0.98306 1.00279 1.21769 0.73213 1.79205 1.79893 1.79365 0.21016 0.20936 0.21227 0.63138 0.71864 0.62064 0.19770 0.38890 0.59472 1.13244 0.85930 0.95447 0.89287 1.24129 1.04773 1.11129 0.44226 0.27792 0.40893 1.13244 0.85938 0.94681 0.92038 1.06115 1.21932 1.11859 0.29502 0.48158 0.43503 1.13285 0.85896 0.97880 1.01725 1.10649 1.08574 1.06172 0.44097 0.42521 0.46889 1.13283 0.85900 0.97488 1.02078 0.94554 1.25116 1.06355 0.33529 0.53245 0.47142 1.15932 0.83085 0.83352 0.77758 1.05611 0.93658 1.02827 0.14018 0.16994 0.18403 1.15922 0.83091 0.82534 0.75921 1.00995 0.92969 1.11877 0.13979 0.14357 0.32091 1.15920 0.83124 0.82695 0.68209 1.15854 0.96213 0.97270 0.40762 0.12680 0.16191 1.17425 0.81397 0.73950 0.45022 0.89375 0.86534 0.87250 0.00094 -0.01703 0.17215 1.17440 0.81398 0.76538 0.33556 0.80608 0.90083 0.85015 -0.07739 -0.02154 0.11004 1.17446 0.81396 0.78015 0.22700 0.82905 0.88324 0.79791 0.13914 0.07810 0.15718 1.17428 0.81419 0.72656 0.68520 0.86564 0.83566 0.94782 0.11003 0.12823 0.22159 1.17435 0.81410 0.76341 0.31720 0.83158 0.91881 0.83491 -0.11083 -0.17596 0.17082 1.17415 0.81434 0.72302 0.71029 0.93745 0.88154 0.93108 0.23139 0.15886 0.22167 1.17423 0.81432 0.73372 0.75304 0.92637 0.97026 0.80014 0.17731 0.19642 0.12552 1.17449 0.81424 0.75250 0.61728 0.80541 0.85140 0.89790 0.10271 0.16493 0.16123 1.17438 0.81404 0.75692 0.54873 0.94905 0.90446 0.76050 0.12722 0.08501 0.22321 1.17436 0.81408 0.75139 0.53407 0.90495 0.93882 0.77819 0.04679 0.20927 0.24036 1.17442 0.81413 0.75616 0.53186 0.90484 0.94146 0.75799 -0.04308 0.14329 0.23320 1.17441 0.81416 0.75560 0.52437 0.92459 0.91675 0.76365 0.10958 -0.01725 0.23985 1.17442 0.81418 0.75547 0.53789 0.92715 0.91324 0.76260 0.11054 0.01723 0.23333 0.51124 0.25172 0.51302 0.24813 0.50739 0.25655 0.50909 0.23980 0.50353 0.22518 0.51210 0.24805 0.50270 0.19846 0.51146 0.22528 0.49899 0.19278 0.50698 0.22964 0.51376 0.24814 0.51001 0.21444 0.51375 0.22579 0.51511 0.25364 0.51564 0.25450 0.51540 0.25276 0.43355 0.17434 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.927726 -0.368501 -0.469701 -0.576895 -0.586890 -0.116382 -0.237364 -0.289175 0.034404 0.342511 0.119805 -0.509202 0.461616 -0.783797 -0.671307 -0.342083 -0.343526 -0.392277 -0.214261 -0.205721 -0.246052 0.237037 0.238846 0.236059 0.251108 0.271290 0.239852 0.298842 0.263256 0.308229 0.263380 0.238102 0.275545 0.260460 0.231255 0.229862 0.231834 0.392113 0.00000 1.25364814e+00 -1.27888085e+00 -6.95159372e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1865 -3.2506 -0.1767 4.5553 -122.7747 -115.7597 -135.2268 -1.4039 6.2142 0.1747 1.8124 8.8274 -10.6398 -1.4039 6.2142 0.1747 89.1473 34.1644 -63.3624 19.0186 39.9251 -55.3986 -4.2287 15.7805 -7.2971 -11.2296 -4945.6798 -1758.5613 -1357.9441 -292.2859 250.7727 -175.1074 65.4790 332.9792 127.5163 -1103.7200 -1175.2308 -541.3321 27.6089 104.9996 -159.2759 0 -1367.3998999 5.801E-9 3.837E-5 1.3474497,6.5629488,-7.9103985,-1.0437344,4.6201428,0.1298919 C01 [X(C13H17N3O4S1)] 1.2536481 -1.2788809 -0.0695159 @ 0.000030116 -0.000143810 0.000022710 0.000017311 -0.000061692 0.000005671 0.000042593 -0.000010698 -0.000103004 0.000054607 0.000083302 0.000011881 -0.000086505 0.000047349 0.000000915 0.000000788 -0.000040131 0.000047903 -0.000042046 0.000020837 -0.000075412 0.000002038 0.000089991 0.000134178 0.000029213 -0.000075093 0.000056116 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-0.000005109 -0.000003435 0.000004066 -0.000004660 -0.000008178 -0.000048571 0.000015431 0.000051779 294.2217999999998 AuxInfo=1/0/N:14,15,21,19,20,17,18,12,16,10,13,9,11,8,6,7,3,2;4,5,1/E:(4,5)(6,7);(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.1;1.1,2.1/rA:38SO1OO1O1NNNC3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s6;;;s6s9;s2s7s9;s8s9;s7;s10;s6;s3s8;s13;s13;s17;s18;s19s20;s12;s12;s14;s14;s14;s15;s15;s15;s8;s16;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000080254 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H17N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2217999999998 0 1 AuxInfo=1/0/N:14,15,21,19,20,17,18,12,16,10,13,9,11,8,6,7,3,2;4,5,1/E:(4,5)(6,7);(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.1;1.1,2.1/rA:38SO1OO1O1NNNC3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s6;;;s6s9;s2s7s9;s8s9;s7;s10;s6;s3s8;s13;s13;s17;s18;s19s20;s12;s12;s14;s14;s14;s15;s15;s15;s8;s16;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4799.inp" -scrdir="/scratch/" chk=000080254-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000403 0.000099 0.084183 0.027528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.906743e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1948.5085567299 252 584 252 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2217999999998 AuxInfo=1/0/N:14,15,21,19,20,17,18,12,16,10,13,9,11,8,6,7,3,2;4,5,1/E:(4,5)(6,7);(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.1;1.1,2.1/rA:38SO1OO1O1NNNC3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s6;;;s6s9;s2s7s9;s8s9;s7;s10;s6;s3s8;s13;s13;s17;s18;s19s20;s12;s12;s14;s14;s14;s15;s15;s15;s8;s16;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.037922 0.000000 2.416540 2.626670 0.000000 1.635271 4.725404 3.024232 0.000000 1.633615 3.721997 3.260405 2.702959 0.000000 4.454229 3.555795 4.878082 4.703431 3.207029 0.000000 4.226360 2.387635 4.158846 4.844909 3.059971 1.421655 0.000000 4.132452 2.994217 2.501581 3.782277 4.673704 4.808872 4.423702 0.000000 3.749724 2.498207 3.326487 3.625929 3.348719 2.291039 2.289591 2.550030 0.000000 4.117978 3.565872 4.411939 3.915318 3.315694 1.401554 2.263642 3.856233 1.393169 0.000000 3.774534 1.297748 3.058809 4.241840 3.146605 2.315581 1.413631 3.062126 1.451851 2.294652 0.000000 4.144904 3.201618 3.279680 3.579142 4.308203 3.767654 3.770457 1.475351 1.524982 2.607111 2.651945 0.000000 5.134744 3.010838 5.035748 6.026772 3.840796 2.492997 1.428014 5.600481 3.681148 3.626302 2.550950 5.113746 0.000000 4.762628 5.002737 5.432226 4.115395 4.112837 2.523448 3.693395 4.655440 2.613416 1.501046 3.765388 3.251863 4.979306 0.000000 4.746061 4.741306 5.763802 5.094807 3.255259 1.482738 2.478675 6.064313 3.608469 2.524517 3.594600 5.027690 3.026219 3.052681 0.000000 3.252356 3.302469 1.523878 3.053473 4.213968 5.297609 4.828258 1.428949 3.260478 4.456921 3.543106 2.517070 5.927966 5.233293 6.343308 0.000000 5.081744 3.065598 4.849734 6.273262 3.951478 3.689662 2.453325 5.937112 4.477585 4.683239 3.135121 5.773404 1.415927 6.078335 4.080184 6.004594 0.000000 6.427839 4.237541 6.407340 7.210072 5.027142 3.003418 2.467680 6.706562 4.606427 4.280403 3.686686 6.054722 1.418252 5.451615 3.283612 7.194826 2.461122 0.000000 6.345444 4.312487 6.116068 7.621286 5.195621 4.873590 3.740427 7.263285 5.846599 5.986504 4.494225 7.142166 2.438872 7.346841 5.068617 7.323191 1.410831 2.826197 0.000000 7.457033 5.215266 7.408421 8.401618 6.043481 4.379323 3.752963 7.908347 5.949720 5.679627 4.898927 7.375943 2.444855 6.839019 4.448483 8.326230 2.834158 1.410937 2.445870 0.000000 7.427783 5.250619 7.289639 8.587317 6.120610 5.157630 4.252427 8.155417 6.476890 6.409894 5.230460 7.852419 2.824486 7.680106 5.225171 8.387239 2.455038 2.450511 1.414602 1.414536 0.000000 3.969440 4.094058 3.603589 2.997718 4.313390 4.132047 4.398309 2.092962 2.157490 2.816474 3.444212 1.105855 5.802613 2.985682 5.181343 2.709443 6.475375 6.744432 7.874433 8.099177 8.599413 0.000000 5.246484 3.791475 4.268904 4.618452 5.306753 4.194943 4.285467 2.089831 2.163596 3.037733 3.254146 1.108011 5.573089 3.515146 5.534570 3.393449 6.362361 6.329134 7.672810 7.653411 8.249786 1.776717 0.000000 5.759090 5.704599 6.437089 5.186946 4.926911 2.772960 4.102702 5.584847 3.418202 2.172783 4.426843 4.141224 5.224157 1.104416 3.086251 6.269812 6.461786 5.408739 7.622879 6.756995 7.756457 3.973451 4.198356 0.000000 5.076718 5.276874 5.486759 4.144291 4.750328 3.416267 4.402853 4.290745 2.778997 2.145726 4.152249 2.862429 5.763119 1.101034 4.127888 4.980330 6.817814 6.295155 8.131871 7.701963 8.524127 2.405735 2.951210 1.783758 0.000000 4.345288 5.458808 5.489833 3.634342 3.734842 2.956633 4.115247 5.100675 3.213558 2.158330 4.260571 3.828715 5.351737 1.106560 3.046864 5.399994 6.324496 5.911413 7.591115 7.248049 7.997925 3.346879 4.303292 1.792948 1.777514 0.000000 5.343371 5.589553 6.482715 5.399024 3.983728 2.102996 3.384193 6.518361 4.045270 2.735297 4.358549 5.317911 4.035123 2.696303 1.100686 6.876289 5.161951 4.105394 6.123965 5.261382 6.170267 5.316599 5.716424 2.441299 3.790759 2.625158 0.000000 3.972170 4.767412 5.346558 4.474037 2.431211 2.126880 2.788408 6.037549 3.804975 2.907432 3.738025 5.148676 3.337656 3.414050 1.104967 6.064104 4.066603 3.900132 5.094619 4.953537 5.475017 5.190153 5.840385 3.705877 4.439504 3.093745 1.809730 0.000000 5.538420 5.112735 6.440156 6.074606 3.956675 2.129133 2.753519 6.840431 4.385624 3.415723 4.089002 5.872083 2.757515 4.045285 1.100065 7.144299 3.804090 2.629531 4.534358 3.602218 4.454850 6.146916 6.319045 3.916577 5.111702 4.118891 1.786417 1.807127 0.000000 4.791630 2.680306 2.832632 4.682903 5.190319 5.058169 4.458850 1.024395 2.907490 4.285050 3.056630 2.110715 5.472220 5.260648 6.407214 2.079214 5.739998 6.534183 6.978622 7.651398 7.849585 2.977395 2.394473 6.093919 4.959757 5.821578 6.943812 6.468914 7.060853 0.000000 2.896800 4.087223 2.095615 2.231819 4.057060 5.402462 5.184891 2.091424 3.478799 4.436214 4.047322 2.694044 6.385066 4.933522 6.290813 1.106391 6.547416 7.633726 7.906743 8.824562 8.949537 2.419687 3.635468 6.020336 4.623483 4.921841 6.702257 5.921066 7.196404 2.985333 0.000000 4.044718 3.949683 2.091144 3.912845 5.146374 6.343405 5.766296 2.091591 4.285631 5.532484 4.440214 3.432680 6.764686 6.309365 7.407382 1.103565 6.698344 8.050872 7.942424 9.111564 9.068793 3.641477 4.142947 7.338657 5.992868 6.483060 7.969653 7.109268 8.172402 2.419852 1.817834 0.000000 4.304862 2.601297 3.955079 5.607800 3.427797 3.953148 2.666918 5.374050 4.275285 4.698731 2.926269 5.415817 2.172031 6.102000 4.426717 5.234596 1.091645 3.444687 2.186462 3.925702 3.450449 6.074729 6.132509 6.656735 6.751820 6.264265 5.510814 4.198002 4.385189 5.220589 5.789639 5.860445 0.000000 6.784613 4.665848 6.823350 7.341418 5.382990 2.758558 2.695066 6.776405 4.508500 3.970962 3.894171 5.927186 2.179948 4.960306 3.072524 7.419644 3.449291 1.095616 3.921099 2.183854 3.446756 6.570043 6.061023 4.731550 5.794147 5.524492 3.649779 3.939910 2.468075 6.652997 7.790902 8.331999 4.341976 0.000000 6.643455 4.806966 6.344267 8.044876 5.652586 5.809341 4.618974 7.746729 6.593345 6.848653 5.198730 7.798973 3.429650 8.225380 5.980917 7.654886 2.168670 3.921497 1.095308 3.439635 2.179741 8.524254 8.391015 8.577652 8.981502 8.408448 7.057664 5.867196 5.491596 7.434146 8.271097 8.163739 2.513635 5.016290 0.000000 8.451499 6.192910 8.443296 9.325067 6.994306 5.061661 4.635907 8.794452 6.752957 6.366227 5.809749 8.173416 3.436563 7.406080 5.031198 9.297882 3.929656 2.171628 3.440610 1.095513 2.181130 8.888411 8.355278 7.172491 8.279493 7.853145 5.691341 5.652385 4.088161 8.525363 9.781282 10.100766 5.021181 2.510830 4.347962 0.000000 8.403590 6.247767 8.257889 9.619407 7.109853 6.229108 5.347702 9.188573 7.566808 7.497692 6.303596 8.928850 3.919770 8.748663 6.215444 9.395836 3.446105 3.442606 2.181564 2.181007 1.095285 9.688221 9.311549 8.786905 9.604957 9.053083 7.128630 6.447365 5.374689 8.842475 9.981302 10.033560 4.356378 4.352673 2.513478 2.514734 0.000000 2.946242 1.609973 1.040207 3.676930 3.275353 4.333538 3.410985 2.499480 2.900867 4.047032 2.269331 3.145091 4.189581 5.272482 5.336143 2.092790 4.012919 5.544290 5.277374 6.516696 6.410065 3.746320 4.028422 6.182951 5.421613 5.484062 6.135069 5.059790 5.898560 2.532644 2.856565 2.690410 3.188522 5.994514 5.566836 7.545588 7.382430 0.000000 C13H17N3O4S 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 0 294.2217999999998 AuxInfo=1/0/N:14,15,21,19,20,17,18,12,16,10,13,9,11,8,6,7,3,2;4,5,1/E:(4,5)(6,7);(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.1;1.1,2.1/rA:38SO1OO1O1NNNC3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s6;;;s6s9;s2s7s9;s8s9;s7;s10;s6;s3s8;s13;s13;s17;s18;s19s20;s12;s12;s14;s14;s14;s15;s15;s15;s8;s16;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4539024 0.2019899 0.1883900 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= 68387 LenC2= 12076 LenP2D= 38212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.26D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1366.70112956511 -1366.90599525599 -0.204865690874 -1366.56826227802 0.337732977972 -1364.68473744774 1.883524830279 -1364.68455059115 0.000186856586 -1365.55762039449 -0.873069803342 -1366.17315302451 -0.615532630016 -1360.76938145687 5.403771567636 -1366.79989452783 -6.030513070957 -1365.77985652654 1.020038001288 -1367.22281244880 -1.442955922255 -1366.86220314286 0.360609305935 -1367.28680140817 -0.424598265309 -1367.37825369497 -0.091452286796 -1367.39463553403 -0.016381839061 -1367.39892984526 -0.004294311232 -1367.39976628431 -0.000836439050 -1367.39982737495 -0.000061090644 -1367.39983495444 -0.000007579490 -1367.39983599101 -0.000001036567 -1367.39983607627 -0.000000085258 -1367.39983614976 -0.000000073489 -1367.39983621042 -0.000000060664 -1367.39983621809 -0.000000007666 -1367.39983621872 -0.000000000630 -1367.39983621877 -0.000000000053 -1367.39983621879 -0.000000000023 -1367.39983622 27 1.361783172818e+03 -7.108052571911e+03 2.430361006144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 7.68D+02 1.40D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 8.99D+02 9.46D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.55D+00 4.22D-01. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.46D-03 1.16D-02. 90 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.98D-07 9.23D-05. 10 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.98D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 6.01D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.339 7.889 197.225 -18.375 4.682 151.768 564.190 4.087 449.684 -68.168 47.014 310.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6035.700S 2017-06-12T04:00:11.000+02:00 -88.22536 -18.77005 -18.76976 -18.76674 -18.73542 -14.08635 -14.08090 -13.99809 -9.99988 -9.96622 -9.96462 -9.96219 -9.94281 -9.94046 -9.91999 -9.91794 -9.91738 -9.91459 -9.91427 -9.91309 -9.91233 -7.81898 -5.84001 -5.83660 -5.83329 -0.99024 -0.95266 -0.93066 -0.90997 -0.86848 -0.83003 -0.82129 -0.77493 -0.75335 -0.69978 -0.68683 -0.67179 -0.64728 -0.63017 -0.58810 -0.57583 -0.56959 -0.56319 -0.53836 -0.51405 -0.48882 -0.47422 -0.45924 -0.44683 -0.44536 -0.43259 -0.41228 -0.40700 -0.40085 -0.39642 -0.39243 -0.38888 -0.38558 -0.38130 -0.37801 -0.37693 -0.37008 -0.36658 -0.36296 -0.35852 -0.35062 -0.33923 -0.33384 -0.32682 -0.31622 -0.30909 -0.28865 -0.25960 -0.25037 -0.24136 -0.23706 -0.23394 -0.22447 -0.21876 -0.21118 -0.19151 -0.18731 -0.13729 -0.06608 -0.04653 -0.03791 -0.01007 0.01133 0.02619 0.05550 0.06550 0.07548 0.08070 0.08745 0.08948 0.10050 0.10732 0.11294 0.11817 0.12084 0.12676 0.13285 0.13619 0.14087 0.14448 0.14691 0.16026 0.16498 0.17048 0.17427 0.17879 0.19012 0.19741 0.20545 0.21208 0.21502 0.22453 0.22789 0.23255 0.24416 0.25469 0.26097 0.26537 0.26977 0.27442 0.28718 0.29269 0.29757 0.30291 0.30975 0.32683 0.33452 0.33716 0.34236 0.34547 0.35218 0.35413 0.36547 0.36921 0.37820 0.38452 0.38741 0.39166 0.39983 0.40668 0.41559 0.42359 0.43456 0.43898 0.44892 0.45557 0.46638 0.47476 0.47733 0.48202 0.49234 0.49889 0.50735 0.51257 0.53856 0.54340 0.56157 0.57347 0.58198 0.59978 0.60346 0.62257 0.62696 0.63812 0.64908 0.66544 0.68516 0.68583 0.69174 0.70775 0.71329 0.72676 0.74470 0.76837 0.78979 0.79678 0.80358 0.81590 0.85204 0.85729 0.87570 0.88174 0.89952 0.90206 0.91921 0.92111 0.93780 0.94577 0.95480 0.96371 0.96993 0.99437 1.00294 1.02557 1.03541 1.05092 1.05730 1.07544 1.10576 1.11038 1.11388 1.12749 1.13296 1.13631 1.14960 1.17173 1.17425 1.19359 1.19801 1.21987 1.24711 1.26622 1.30521 1.33603 1.40234 1.43441 1.45776 1.48715 1.52104 1.53944 1.69268 1.81157 5.03000 5.05517 5.07795 7.13308 22.28865 22.37102 22.50015 22.52818 22.54546 22.55143 22.57421 22.61063 22.62371 22.63069 22.66843 22.74448 22.76166 31.47487 31.49757 31.52446 41.37353 41.41249 41.52380 41.59889 191.32112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.928116 -0.368476 -0.470003 -0.577155 -0.586963 -0.116285 -0.237366 -0.289606 0.034469 0.342390 0.119518 -0.508733 0.461738 -0.783646 -0.671213 -0.341368 -0.343774 -0.392251 -0.214245 -0.205721 -0.246010 0.236822 0.238793 0.236050 0.251104 0.271267 0.239806 0.298804 0.263240 0.308252 0.263152 0.238069 0.275637 0.260490 0.231286 0.229872 0.231824 0.392114 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 S O O O O N N N C C C C C C C C C C C C C 0.928116 -0.368476 -0.077889 -0.577155 -0.586963 -0.116285 -0.237366 0.018646 0.034469 0.342390 0.119518 -0.033118 0.461738 -0.025225 0.130638 0.159854 -0.068137 -0.131761 0.017041 0.024151 -0.014186 0.00000 -1.05712612e+00 1.43632633e+00 -1.78828695e-01 2.63339146e+02 7.88896495e+00 1.97224808e+02 -1.83747081e+01 4.68226364e+00 1.51767928e+02 -17.4297 -8.7320 -3.0296 -0.0024 -0.0018 0.0011 4.4422 22.9259 36.2506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.6244 22.7467 36.0140 55.6901 57.8068 77.6606 94.3293 108.2156 117.7817 136.5009 143.5453 156.8802 166.2061 176.4228 201.6774 228.1276 242.3564 254.8170 270.2142 284.4463 298.4211 325.7911 342.0245 369.1796 385.5098 389.8489 407.0539 435.1716 497.1810 509.3316 562.4468 584.8790 609.9476 620.0133 627.0626 634.0175 671.2562 696.0453 705.1820 762.4225 767.2033 827.8769 839.3957 845.3366 883.4494 891.0500 919.4034 923.5531 943.1892 973.0475 988.1070 993.3106 998.0236 1016.4043 1038.2829 1039.3475 1044.9711 1080.2498 1102.0271 1106.0684 1139.1740 1148.0287 1173.2163 1177.0717 1185.6483 1216.7251 1234.3402 1290.2436 1300.8179 1318.6773 1331.2574 1349.4425 1357.5131 1384.9349 1390.4979 1396.3246 1414.3627 1437.7382 1440.3129 1445.4660 1455.3669 1456.5816 1472.4005 1475.3500 1487.2643 1500.0256 1501.5309 1546.5469 1590.6590 1594.8669 1611.5449 2702.9876 2976.4907 2986.4176 2995.2271 2996.7604 3037.8148 3068.0008 3074.0681 3102.6033 3108.8764 3128.2506 3130.2806 3140.0463 3152.0220 3167.0674 3197.2523 3513.0864 4.9530 6.3116 4.6853 5.2412 4.3515 4.8688 10.9212 1.2622 2.7611 5.5331 4.1358 1.1724 3.4649 4.4211 8.1124 3.6536 5.3648 4.2286 6.7521 3.7782 4.4645 4.2239 3.8042 2.4326 16.4657 5.4589 2.8893 5.3834 3.4676 3.5625 2.6674 5.2362 4.5090 2.9128 4.9215 2.8914 5.1520 2.0460 6.5608 1.7978 5.8453 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