Gaussian 09 GINC-KIMIK2133 CBGUSER 000062329 EM64L-G09RevD.01 3-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 282.14489999999984 0 1 AuxInfo=1/0/N:20,21,14,15,16,17,18,11,19,12,13,10,9,7,8,5,6,1,3,2,4/E:(1,2)(3,4,5)(6,7)(10,11)(14,15)(16,17)(18,19,20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:36O1O1O1O1O1O1NNNCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s5s6;;s10;s7s11;s8s11;s10;s10;s10;s12;s13;s9s17s18;s17;s18;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20237.inp" -scrdir="/scratch/" chk=000062329.chk nprocshared=8 mem=31GB #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 000062329 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 7 8 7 8 9 9 12 13 19 11 14 15 16 12 13 17 18 22 23 24 25 26 27 28 29 30 19 20 19 21 31 32 33 34 35 36 1.2521 1.2521 1.2521 1.252 1.2521 1.2521 1.4254 1.4254 1.4255 1.5377 1.544 1.5441 1.5456 1.395 1.3948 1.3948 1.395 1.0982 1.092 1.0963 1.0982 1.0962 1.0921 1.1086 1.0896 1.0896 1.3949 1.4993 1.3948 1.4995 1.0957 1.0957 1.0925 1.0957 1.0924 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 5 5 6 11 11 11 14 14 15 10 10 12 7 7 11 8 8 11 10 10 10 22 22 23 10 10 10 25 25 26 10 10 10 28 28 29 12 12 19 13 13 19 9 9 17 17 17 17 31 31 32 18 18 18 34 34 35 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 12 12 4 13 13 6 19 19 14 15 16 15 16 16 12 13 13 11 17 17 11 18 18 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 20 20 19 21 21 17 18 18 31 32 33 32 33 33 34 35 36 35 36 36 122.4674 118.7662 118.7664 122.4741 118.7579 118.768 122.477 118.765 118.758 109.6586 109.6678 113.8535 109.2004 107.1711 107.1647 119.9884 120.0124 119.9992 119.9947 120.0024 120.0028 120.0017 120.0044 119.9938 110.8583 114.1855 112.4421 103.2504 105.8259 109.5786 110.8525 112.4412 114.179 105.8098 103.2432 109.6137 104.2597 116.3756 116.3665 96.3348 96.3282 120.175 119.9995 119.9879 120.0126 120.0075 120.0002 119.9923 119.9904 120.0124 119.9972 110.1282 110.0545 114.9388 108.9976 106.1458 106.3411 110.1155 114.928 110.0691 106.1962 109.0007 106.2972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 2 2 4 4 5 5 6 6 14 14 15 15 16 16 11 11 11 15 15 15 16 16 16 11 11 11 14 14 14 16 16 16 11 11 11 14 14 14 15 15 15 10 10 13 13 10 10 12 12 7 7 11 11 8 8 11 11 12 12 20 20 12 12 12 19 19 19 13 13 21 21 13 13 13 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 19 19 19 19 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 11 17 11 17 11 18 11 18 17 18 17 18 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 17 7 17 8 18 8 18 19 20 19 20 19 21 19 21 9 18 9 18 31 32 33 31 32 33 9 17 9 17 34 35 36 34 35 36 89.9781 -89.9799 -90.0395 90.0025 90.0839 -89.9765 -89.9412 89.9984 -89.9735 89.9657 90.0181 -90.0427 60.0011 -119.983 -59.9029 120.113 -179.9501 0.0658 148.3277 -95.5678 30.0899 -91.4832 24.6213 150.279 24.2823 140.3868 -93.9555 -148.2902 -30.0773 95.6226 91.5263 -150.2607 -24.5608 -24.2433 93.9697 -140.3305 179.9951 -75.344 75.3456 -58.5636 46.0973 -163.2131 58.5467 163.2076 -46.1028 0.0579 -179.9841 -179.958 0.0 -0.0763 179.9841 179.9396 0.0 179.9533 -0.0114 -0.0047 -179.9694 -179.9348 0.1008 0.0047 -179.9596 179.9486 0.0095 -0.0867 179.9742 -59.0617 61.1287 -178.8671 120.9736 -118.836 1.1683 -179.9486 -0.0095 0.0157 179.9549 -120.486 -0.632 119.3186 59.5497 179.4036 -60.6458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 11073 LenP2D= 36197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00184 0.00251 0.00363 0.00403 0.00531 0.00737 0.01082 0.01422 0.01605 0.01734 0.01806 0.01989 0.02035 0.02165 0.02833 0.03050 0.03616 0.04936 0.05032 0.05308 0.05449 0.05669 0.05749 0.05776 0.05879 0.06451 0.07006 0.07094 0.07309 0.07433 0.08040 0.08186 0.08662 0.14086 0.15315 0.15531 0.15643 0.15826 0.15935 0.15982 0.16004 0.16010 0.16023 0.16058 0.16141 0.16160 0.16261 0.16532 0.16820 0.20130 0.22873 0.24072 0.24883 0.24954 0.24999 0.25077 0.25145 0.25343 0.25475 0.25664 0.26232 0.27294 0.28124 0.28611 0.29157 0.31144 0.32002 0.32545 0.32714 0.33729 0.33863 0.33920 0.34060 0.34127 0.34166 0.34179 0.34214 0.34227 0.34547 0.34704 0.34865 0.35062 0.35263 0.36015 0.38480 0.39504 0.41557 0.42143 0.42876 0.45426 0.47535 0.49735 0.52291 0.62354 0.69809 0.81694 0.82180 0.82482 0.82605 0.82731 1.04109 RFO step: Lambda=-1.30205713D-07. 1 2 0.00135962 0.00000080 0.00000061 0.00000008 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 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 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 2.42835 2.43352 2.43523 2.43003 2.43546 2.43602 2.81980 2.81950 2.80938 2.96668 2.95465 2.95701 2.95690 2.69489 2.70096 2.68361 2.68228 2.08922 2.08536 2.08567 2.08505 2.08689 2.07704 2.08490 2.07735 2.08629 2.66673 2.86632 2.67350 2.86721 2.08413 2.08633 2.07748 2.08520 2.07498 2.08597 2.17714 2.05932 2.04449 2.17728 2.04081 2.06345 2.17441 2.05865 2.05013 1.88179 1.96900 1.97449 1.90477 1.90258 1.82970 2.15673 2.16039 1.96581 2.11754 1.96490 2.20000 2.10460 1.97909 2.19852 1.90100 1.94135 1.94076 1.89083 1.89020 1.89838 1.87952 1.95839 1.98754 1.87617 1.84813 1.90732 1.87763 1.98756 1.95950 1.84876 1.87699 1.90664 2.01981 2.12309 2.13997 2.01916 2.14976 2.11406 2.06133 2.06053 2.16124 1.94308 1.92523 1.95474 1.87822 1.88350 1.87600 1.93752 1.96483 1.91919 1.87510 1.86259 1.90115 1.91754 -1.26317 -1.29232 1.81015 1.32567 -1.77109 -1.87464 1.31178 -2.12863 0.99997 1.01098 -2.14360 1.55526 -1.56016 -0.54928 2.61849 -2.62270 0.54506 3.13809 -1.06228 1.05642 -1.00071 1.08210 -3.08238 0.98834 3.07116 -1.09333 -2.92775 -0.86647 1.31176 1.26409 -2.95782 -0.77959 -0.77187 1.28942 -2.81554 2.92032 -1.31965 0.85860 -1.26950 0.77372 2.95196 0.76796 2.81118 -1.29377 -0.08267 3.10360 3.03535 -0.06156 0.07702 -3.11541 -3.04095 0.04980 -3.07222 0.04341 0.02803 -3.13951 3.08791 -0.03211 -0.00600 -3.12602 -3.13092 0.02448 0.03691 -3.09088 -0.66547 1.41844 -2.77604 2.44837 -1.75091 0.33779 3.12092 -0.03447 -0.04177 3.08603 -2.39645 -0.29361 1.82963 0.76785 2.87069 -1.28926 -0.00007 0.00004 0.00007 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00005 0.00004 -0.00001 -0.00001 0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00008 -0.00014 0.00008 0.00010 -0.00009 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00005 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00005 0.00000 -0.00002 -0.00002 0.00014 -0.00012 0.00001 -0.00004 0.00004 0.00005 0.00005 -0.00010 0.00001 -0.00017 0.00008 -0.00002 0.00005 0.00006 -0.00010 0.00007 0.00003 -0.00010 0.00016 -0.00007 -0.00010 0.00009 0.00000 0.00001 -0.00004 -0.00005 -0.00002 0.00008 0.00002 0.00009 0.00009 -0.00017 -0.00008 0.00010 -0.00002 0.00001 0.00011 -0.00007 -0.00003 -0.00001 -0.00001 0.00000 0.00014 -0.00014 -0.00005 0.00013 -0.00008 -0.00007 0.00002 0.00005 0.00005 0.00001 -0.00005 -0.00006 -0.00003 0.00008 -0.00005 0.00014 -0.00006 -0.00010 0.00007 -0.00001 0.00118 0.00094 0.00127 0.00103 -0.00131 -0.00109 -0.00120 -0.00098 0.00072 0.00058 0.00060 0.00047 -0.00032 -0.00051 -0.00020 -0.00038 -0.00021 -0.00039 0.00017 0.00013 0.00010 -0.00004 -0.00008 -0.00011 0.00004 0.00000 -0.00003 0.00066 0.00067 0.00058 0.00076 0.00078 0.00069 0.00069 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0.00143 0.00135 0.00138 0.00108 0.00101 0.00103 -0.00007 -0.00004 0.00008 -0.00005 -0.00002 0.00009 -0.00001 0.00002 0.00013 -0.00171 -0.00143 -0.00101 -0.00073 0.00164 0.00129 0.00094 0.00059 0.00054 0.00079 0.00027 0.00053 -0.00033 -0.00004 -0.00001 0.00029 0.00005 0.00042 -0.00021 0.00016 -0.00041 -0.00041 -0.00035 -0.00013 -0.00014 -0.00008 -0.00018 -0.00055 -0.00047 -0.00084 0.00010 0.00016 0.00008 0.00041 0.00047 0.00040 2.42831 2.43359 2.43530 2.42997 2.43544 2.43599 2.81980 2.81951 2.80944 2.96652 2.95481 2.95710 2.95680 2.69492 2.70094 2.68361 2.68223 2.08924 2.08539 2.08565 2.08505 2.08690 2.07699 2.08495 2.07734 2.08633 2.66665 2.86633 2.67346 2.86715 2.08412 2.08633 2.07752 2.08521 2.07499 2.08601 2.17714 2.05954 2.04428 2.17728 2.04072 2.06355 2.17454 2.05862 2.05002 1.88163 1.96900 1.97444 1.90468 1.90293 1.82968 2.15667 2.16043 1.96584 2.11746 1.96507 2.19990 2.10455 1.97913 2.19851 1.90111 1.94123 1.94063 1.89085 1.89028 1.89840 1.87951 1.95840 1.98759 1.87611 1.84815 1.90730 1.87770 1.98768 1.95945 1.84868 1.87686 1.90668 2.01982 2.12331 2.13976 2.01911 2.14977 2.11410 2.06126 2.06054 2.16130 1.94319 1.92523 1.95468 1.87815 1.88343 1.87608 1.93765 1.96480 1.91907 1.87508 1.86260 1.90117 1.91922 -1.26174 -1.29055 1.81167 1.32364 -1.77281 -1.87642 1.31032 -2.12765 1.00060 1.01162 -2.14331 1.55517 -1.56103 -0.54915 2.61784 -2.62250 0.54449 3.13867 -1.06167 1.05690 -1.00029 1.08255 -3.08207 0.98887 3.07171 -1.09291 -2.92658 -0.86538 1.31287 1.26552 -2.95646 -0.77821 -0.77078 1.29042 -2.81451 2.92025 -1.31968 0.85867 -1.26955 0.77370 2.95205 0.76795 2.81120 -1.29363 -0.08439 3.10217 3.03434 -0.06229 0.07866 -3.11412 -3.04001 0.05040 -3.07169 0.04420 0.02831 -3.13899 3.08758 -0.03215 -0.00600 -3.12573 -3.13086 0.02490 0.03670 -3.09072 -0.66587 1.41803 -2.77640 2.44824 -1.75105 0.33771 3.12074 -0.03502 -0.04223 3.08519 -2.39635 -0.29345 1.82971 0.76826 2.87116 -1.28886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000020 0.006536 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.252652e-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 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 7 8 7 8 9 9 12 13 19 11 14 15 16 12 13 17 18 22 23 24 25 26 27 28 29 30 19 20 19 21 31 32 33 34 35 36 1.285 1.2878 1.2887 1.2859 1.2888 1.2891 1.4922 1.492 1.4867 1.5699 1.5635 1.5648 1.5647 1.4261 1.4293 1.4201 1.4194 1.1056 1.1035 1.1037 1.1034 1.1043 1.0991 1.1033 1.0993 1.104 1.4112 1.5168 1.4148 1.5173 1.1029 1.104 1.0994 1.1034 1.098 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 2 2 4 5 5 6 11 11 11 14 14 15 10 10 12 7 7 11 8 8 11 10 10 10 22 22 23 10 10 10 25 25 26 10 10 10 28 28 29 12 12 19 13 13 19 9 9 17 17 17 17 31 31 32 18 18 18 34 34 35 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 12 12 4 13 13 6 19 19 14 15 16 15 16 16 12 13 13 11 17 17 11 18 18 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 20 20 19 21 21 17 18 18 31 32 33 32 33 33 34 35 36 35 36 36 124.741 117.9904 117.1409 124.7487 116.93 118.2269 124.5846 117.9518 117.4635 107.8186 112.8156 113.13 109.135 109.0099 104.8343 123.5714 123.7815 112.6324 121.326 112.5807 126.0505 120.5847 113.3933 125.9659 108.9192 111.231 111.1973 108.3365 108.3003 108.7689 107.6887 112.2073 113.8777 107.4969 105.8898 109.2811 107.5802 113.8786 112.2712 105.926 107.5434 109.2425 115.7267 121.6443 122.6114 115.6894 123.1721 121.1268 118.1056 118.0599 123.8299 111.3305 110.3074 111.9981 107.6138 107.9167 107.4871 111.0115 112.5762 109.9613 107.4351 106.7187 108.928 -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 = 0.0001|-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 = -0.0001|-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 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 1 1 3 3 2 2 4 4 5 5 6 6 14 14 15 15 16 16 11 11 11 15 15 15 16 16 16 11 11 11 14 14 14 16 16 16 11 11 11 14 14 14 15 15 15 10 10 13 13 10 10 12 12 7 7 11 11 8 8 11 11 12 12 20 20 12 12 12 19 19 19 13 13 21 21 13 13 13 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 19 19 19 19 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 11 17 11 17 11 18 11 18 17 18 17 18 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 17 7 17 8 18 8 18 19 20 19 20 19 21 19 21 9 18 9 18 31 32 33 31 32 33 9 17 9 17 34 35 36 34 35 109.8669 -72.3746 -74.0444 103.7141 75.9553 -101.4761 -107.4091 75.1594 -121.9613 57.2943 57.9248 -122.8195 89.1098 -89.3907 -31.4712 150.0284 -150.2698 31.2297 179.7995 -60.8641 60.5284 -57.3364 62.0 -176.6076 56.6279 175.9643 -62.6433 -167.7479 -49.6451 75.1581 72.4269 -169.4703 -44.6671 -44.2247 73.8781 -161.3187 167.322 -75.6101 49.194 -72.7368 44.331 169.1351 44.0008 161.0686 -74.1273 -4.7367 177.8233 173.913 -3.527 4.4129 -178.5001 -174.2335 2.8535 -176.0255 2.4874 1.6062 -179.8809 176.9243 -1.8399 -0.3435 -179.1077 -179.3882 1.4025 2.1147 -177.0946 -38.1285 81.2705 -159.0555 140.281 -100.3199 19.354 178.8153 -1.9751 -2.3931 176.8165 -137.3067 -16.8224 104.83 43.9944 164.4786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.14489999999984 AuxInfo=1/0/N:20,21,14,15,16,17,18,11,19,12,13,10,9,7,8,5,6,1,3,2,4/E:(1,2)(3,4,5)(6,7)(10,11)(14,15)(16,17)(18,19,20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:36O1O1O1O1O1O1NNNCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s5s6;;s10;s7s11;s8s11;s10;s10;s10;s12;s13;s9s17s18;s17;s18;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.322377 0.000000 2.195200 5.930602 0.000000 5.926802 2.195202 6.321738 0.000000 6.321581 5.928325 5.928202 6.322028 0.000000 5.928390 6.322021 6.321773 5.929009 2.195200 0.000000 1.252129 5.526288 1.252121 5.524289 5.524898 5.525206 0.000000 5.524610 1.252147 5.525996 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6.804818 7.461664 4.326065 3.108019 6.478492 2.216011 2.783453 3.807662 3.208535 1.103691 3.522741 2.821450 4.896131 4.416162 5.094373 6.133908 5.353461 1.790726 1.794339 0.000000 4.109256 5.382326 4.097842 5.495601 8.589652 8.181212 3.859908 5.043581 7.721822 2.171436 3.530726 4.143124 4.711714 2.858276 1.103361 2.531206 5.530535 5.990676 6.270365 6.444023 7.263660 2.614571 3.298701 3.830546 0.000000 2.831480 5.428825 3.661383 5.098797 7.470179 6.715927 2.893816 4.733778 6.449469 2.230327 2.817132 3.072264 4.011259 3.524268 1.104336 2.855175 4.291664 5.043813 5.091313 5.120850 6.394437 3.807530 3.786340 4.399562 1.780350 0.000000 2.657620 5.562989 2.428705 5.946749 7.697212 7.256638 2.319108 5.228984 6.823589 2.246993 3.035669 3.068796 4.448168 2.727987 1.099121 3.462338 4.418374 5.513780 5.437569 5.075872 6.954106 2.934199 2.559816 3.789832 1.757707 1.797005 0.000000 5.542537 4.120037 5.363827 4.062028 8.448323 8.342605 5.050065 3.857635 7.728709 2.169897 3.532241 4.706221 4.154144 2.857189 2.527636 1.103283 5.987215 5.543663 6.276265 7.233699 6.494808 2.608127 3.825557 3.306078 2.088935 2.998897 3.487560 0.000000 5.990995 2.450320 5.552416 2.628287 7.370303 7.636641 5.241492 2.326911 6.846350 2.247083 3.044896 4.452830 3.089586 2.723097 3.461890 1.099287 5.525082 4.442605 5.458165 6.950217 5.140358 2.917483 3.787370 2.561012 3.489151 3.922124 4.345877 1.758196 0.000000 5.154650 3.660083 5.426746 2.767426 7.250466 6.977834 4.752797 2.876120 6.460768 2.230836 2.821235 4.015299 3.078049 3.522453 2.858116 1.104019 5.046926 4.305509 5.101529 6.379566 5.169112 3.801211 4.399373 3.785542 3.006619 2.798824 3.924291 1.780561 1.796451 0.000000 2.756345 6.777183 2.858134 7.157254 4.651471 4.042425 2.476935 6.288987 3.877343 5.246750 4.165578 2.766700 4.827572 5.640968 5.259727 6.639047 2.175766 4.597523 3.394308 1.102873 5.900038 6.561987 4.979074 6.047697 6.328905 5.186110 4.776365 7.339426 7.183527 6.737898 0.000000 2.801040 7.110196 4.002469 6.912256 4.538098 3.091866 3.071688 6.325093 3.437015 5.540656 4.350940 3.024859 4.844277 6.363380 5.446186 6.687235 2.163771 4.442010 3.162949 1.104037 5.658302 7.274760 5.949531 6.796414 6.522600 5.016248 5.215578 7.430060 7.323192 6.491718 1.781046 0.000000 4.084850 6.897590 4.415407 7.029601 3.254457 2.503675 3.834621 6.296455 2.514253 6.086968 4.697100 3.456984 4.857927 6.621514 6.373148 7.273271 2.181385 4.119783 2.719740 1.099356 5.108575 7.647248 6.132222 6.809322 7.475790 6.167787 6.126289 8.137363 7.687599 7.202784 1.780700 1.776769 0.000000 6.881147 4.579537 7.075488 3.788196 2.722891 3.349941 6.305504 3.770449 2.652196 6.001419 4.639288 4.850720 3.391930 6.761245 7.088914 6.151095 4.161643 2.172614 2.779356 5.218930 1.103440 7.746575 7.044800 6.365976 7.936435 6.879267 7.593830 7.246117 5.996144 5.769956 6.133196 5.618088 5.086724 0.000000 7.102571 3.101534 6.992620 2.354604 3.997367 4.850895 6.359104 2.416450 3.961573 5.221115 4.164523 4.873935 2.739902 5.843778 6.530143 5.076304 4.672469 2.187909 3.462732 6.020899 1.098031 6.722739 6.340169 5.282151 7.213605 6.499740 7.167004 6.148724 4.672237 4.815532 6.771335 6.510244 6.116457 1.774631 0.000000 7.084507 3.731241 6.698336 3.881800 2.621985 4.201216 6.228824 3.408895 3.069046 5.774663 4.481750 4.800634 3.201849 6.127889 7.074159 6.065324 4.256467 2.159649 2.955983 5.383537 1.103849 7.134659 6.341146 5.523276 7.897615 7.137757 7.472411 7.155071 5.713584 5.997009 6.074230 6.078003 5.222413 1.771117 1.791785 0.000000 0.3871145 0.3012681 0.1910537 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10996 LenP2D= 35762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1079.43753911008 -1079.72165056381 -0.284111453737 -1080.17463142010 -0.452980856287 -1080.21132118386 -0.036689763761 -1080.21985187844 -0.008530694583 -1080.21984584178 0.000006036667 -1080.22164108608 -0.001795244304 -1080.22171581798 -0.000074731900 -1080.22172261627 -0.000006798289 -1080.22172457585 -0.000001959585 -1080.22195381565 -0.000229239799 -1080.22195436455 -0.000000548899 -1080.22195263751 0.000001727041 -1080.22195469566 -0.000002058151 -1080.22195491831 -0.000000222645 -1080.22195492079 -0.000000002483 -1080.22195492154 -0.000000000752 -1080.22195492259 -0.000000001052 -1080.22195492259 0.000000000001 -1080.22195492263 -0.000000000038 -1080.22195492 20 1.077313645614e+03 -6.245477120239e+03 2.227931854678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 4160749568 MDV= 3742357127 LenX= 3742357127 LenY= 3742299086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.69797665e-01 -5.60739648e-02 1.15100967e-04 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003319699 -0.017390162 -0.046550898 0.004115194 0.018391067 0.045207394 -0.003410624 -0.017443970 0.046589573 0.004077622 0.018335804 -0.045344581 0.015438386 0.000075034 0.048372236 0.015496861 0.000037743 -0.048346280 0.004429827 -0.006092299 -0.000021425 0.019869946 0.014805329 0.000141032 0.003704483 0.001832448 -0.000060341 -0.005602133 0.003444408 -0.000041892 -0.039248588 0.003835304 0.000006166 0.021210866 0.038652611 -0.000035614 0.020784971 -0.041961689 -0.000051504 -0.010887827 0.002492558 0.016023855 -0.011005533 0.002475313 -0.015958261 -0.067473862 -0.022493848 0.000008735 0.020772822 -0.025221727 0.000148265 0.011113461 0.033028435 -0.000074128 -0.044445698 -0.000338142 0.000061254 0.002354971 -0.007435697 0.000180716 0.005413549 0.005864999 -0.000080261 -0.003742522 0.006279091 -0.000695321 0.004869594 -0.006285392 -0.001055600 0.003254199 -0.001936655 0.003691317 -0.003739698 0.006273922 0.000699661 0.003271006 -0.001988436 -0.003698083 0.004883828 -0.006213585 0.001024356 -0.004915581 -0.011223535 0.000027837 0.013314103 0.007519469 -0.001636600 0.013320782 0.007509062 0.001637650 -0.002881033 -0.005716588 0.003092806 -0.002571654 -0.005686972 -0.003354341 0.004684178 0.003865644 -0.000037182 0.006425901 0.000390110 -0.003261119 -0.005856687 0.001790060 0.000022817 0.006294592 0.000530288 0.003367757 0.067473862 0.017414156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1080.28677122471 -1080.28679680421 -0.000025579504 -1080.28679053161 0.000006272603 -1080.28679683618 -0.000006304575 -1080.28679709580 -0.000000259619 -1080.28679711796 -0.000000022154 -1080.28679711919 -0.000000001235 -1080.28679712029 -0.000000001103 -1080.28679712034 -0.000000000050 -1080.28679712034 0.000000000000 -1080.28679712 10 1.075563439877e+03 -6.160801212309e+03 2.186854518444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 4160749568 MDV= 3742357127 LenX= 3742357127 LenY= 3742299086 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= 28920 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 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 -18.838125 -18.837708 -18.837582 -18.837273 -18.834100 -18.833985 -14.243592 -14.243375 -14.240940 -10.009244 -10.008295 -10.006805 -9.993376 -9.991528 -9.991295 -9.962712 -9.929940 -9.928166 -9.903310 -9.902997 -9.899547 -1.146784 -1.146649 -1.142395 -0.990772 -0.990738 -0.986777 -0.873216 -0.805521 -0.805073 -0.759103 -0.723599 -0.705955 -0.695202 -0.651339 -0.638194 -0.636123 -0.621127 -0.569132 -0.556942 -0.542470 -0.533395 -0.525437 -0.506837 -0.500992 -0.482891 -0.479190 -0.477861 -0.468707 -0.465596 -0.444518 -0.443999 -0.427968 -0.420012 -0.409538 -0.406867 -0.404156 -0.388603 -0.383503 -0.373643 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1.628311 1.334205 1.353230 1.842646 2.252379 2.268170 1.479501 1.604896 2.515708 2.044092 1.970894 2.169136 2.390345 2.521565 2.294440 1.891861 1.870870 1.306342 1.107302 1.249648 1.044498 0.990403 1.077410 1.309662 1.146533 1.070287 1.242577 1.102155 1.121951 1.127473 1.350110 1.430338 1.422667 2.315637 2.273212 1.952093 2.318178 1.762971 2.397952 2.411651 2.407152 2.551719 2.188210 2.161541 2.725233 2.764642 2.761664 1.707236 1.832785 3.054644 2.057999 3.295748 3.464299 1.694116 1.392140 1.509249 1.381237 1.525068 1.299830 1.415514 1.326710 1.255087 1.786522 1.445294 1.243115 1.471592 1.569179 1.447923 1.192690 1.626858 1.550140 2.024780 1.066469 2.514047 1.976384 1.636952 2.491549 2.351499 2.894173 2.124356 1.569704 1.778188 1.622995 1.546220 1.752153 1.737511 1.918500 1.377005 1.580347 1.584286 1.647410 1.571123 1.848650 1.682354 1.547256 2.223613 2.321780 1.925195 1.983302 2.197823 2.368313 2.151338 1.214058 2.256821 1.867976 2.780506 2.106468 2.081025 2.102814 2.120736 1.964598 2.145434 2.086494 2.014346 2.100256 2.442936 2.319317 2.876569 2.557492 2.378195 2.638593 2.393122 2.333379 2.372201 2.372909 2.607700 2.199180 2.316123 2.311951 2.229028 2.210071 2.397790 2.419986 2.271051 2.445472 2.549103 2.254089 2.528735 2.382327 2.489666 2.522238 2.502757 2.380951 2.554890 2.514164 2.372657 2.455108 2.509820 2.807718 3.023228 2.932226 2.814282 2.833759 2.935229 2.895227 2.891163 2.723772 2.864661 2.747423 2.678573 2.736597 2.792415 2.744109 2.794162 2.883878 2.958698 2.815286 2.797604 2.832056 2.845339 2.884709 3.142722 2.833003 3.264727 2.840611 3.379888 3.522812 3.764485 3.444848 5.013803 5.208224 5.165131 5.274979 5.285818 5.253444 57.411182 57.414110 57.418653 57.400668 57.393653 57.393988 57.393416 57.400175 57.386255 57.403463 57.400810 57.394937 80.066860 80.067362 80.066504 105.848901 105.846076 105.844296 105.841491 105.840054 105.839559 1.075563439877D+03 PT13168.200S Sat Jun 3 04:03:22 2017 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 O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.147050 -0.148599 -0.146964 -0.148554 -0.146697 -0.146466 -0.027433 -0.027977 -0.033609 0.276177 0.152983 0.230336 0.048344 -0.765116 -0.765214 -0.974964 0.220223 0.230990 0.117977 -0.826313 -0.822396 0.240457 0.239181 0.241175 0.240510 0.241295 0.239033 0.256005 0.284487 0.284512 0.265172 0.266617 0.259400 0.264184 0.263288 0.265005 0.00000 -18.83398 -14.24359 -14.24338 -14.24094 -10.00924 -10.00830 -10.00680 -9.99338 -9.99153 -9.99130 -9.96271 -9.92994 -9.92817 -9.90331 -9.90300 -9.89955 -1.14678 -1.14665 -1.14239 -0.99077 -0.99074 -0.98678 -0.87322 -0.80552 -0.80507 -0.75910 -0.72360 -0.70596 -0.69520 -0.65134 -0.63819 -0.63612 -0.62113 -0.56913 -0.55694 -0.54247 -0.53340 -0.52544 -0.50684 -0.50099 -0.48289 -0.47919 -0.47786 -0.46871 -0.46560 -0.44452 -0.44400 -0.42797 -0.42001 -0.40954 -0.40687 -0.40416 -0.38860 -0.38350 -0.37364 -0.37043 -0.35365 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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 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 -18.83813 -18.83771 -18.83758 -18.83727 -18.83410 -18.83398 -14.24359 -14.24338 -14.24094 -10.00924 -10.00830 -10.00680 -9.99338 -9.99153 -9.99130 -9.96271 -9.92994 -9.92817 -9.90331 -9.90300 -9.89955 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0.26614 0.50934 0.25790 0.51544 0.24084 0.51145 0.26639 0.51529 0.24160 0.50944 0.25682 0.50718 0.24678 0.50168 0.21308 0.50893 0.24434 0.50567 0.24437 0.50893 0.23779 0.50186 0.21665 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 O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.155332 -0.164491 -0.168542 -0.161234 -0.165407 -0.164397 -0.029960 -0.031451 -0.011029 0.129481 0.245143 0.124176 0.089336 -0.713027 -0.722257 -0.721681 0.181860 0.174283 0.151175 -0.781229 -0.782302 0.221325 0.248181 0.246611 0.222516 0.232760 0.243723 0.222160 0.243110 0.233745 0.246045 0.285240 0.246736 0.249962 0.253272 0.281498 0.00000 -5.67846694e-01 -1.03451144e-03 -1.24184402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4433 -0.0026 -0.3156 1.4774 -128.3061 -135.2074 -130.5471 -0.2051 3.0649 -2.2604 3.0474 -3.8538 0.8064 -0.2051 3.0649 -2.2604 -93.6500 1.3181 -5.4246 63.9814 1.4008 -2.2682 3.6449 1.9224 1.5119 0.0947 -4106.8274 -2965.6221 -589.6304 -9.7725 85.8034 -11.0825 -174.4439 74.0148 -178.1932 -1072.8947 -781.7285 -600.4186 -76.6997 29.0709 3.4836 0 -1080.2867971 9.466E-9 2.831E-5 2.2656703,-2.86522,0.5995497,-0.1524648,2.2786485,-1.680521 C01 [X(C12H15N3O6)] -0.5678467 -0.0010345 -0.1241844 @ 0.000001554 0.000022729 0.000064338 -0.000027926 -0.000016445 0.000033806 -0.000025541 0.000009987 0.000073159 0.000007059 -0.000035859 0.000037007 -0.000025479 -0.000007803 -0.000002196 -0.000026455 -0.000008185 0.000002236 0.000020273 -0.000030991 -0.000136615 0.000030233 0.000071295 -0.000079792 0.000047629 0.000024386 -0.000005608 0.000012235 0.000054872 -0.000090392 -0.000021555 0.000020970 0.000050980 -0.000011636 0.000004116 0.000022814 0.000023046 -0.000030931 -0.000002882 0.000013300 -0.000022626 0.000045796 -0.000006333 -0.000036547 0.000036182 0.000046569 -0.000026049 0.000002765 -0.000004292 0.000032192 0.000025297 -0.000016612 -0.000000108 -0.000007164 -0.000026158 -0.000026558 -0.000017231 0.000003246 0.000014626 -0.000015176 -0.000016344 -0.000012211 -0.000023967 -0.000000720 -0.000007139 0.000014682 0.000016065 -0.000023755 -0.000001623 0.000006814 0.000000521 -0.000005449 0.000001026 -0.000001977 0.000005489 0.000004434 -0.000004896 0.000000400 -0.000018140 0.000018279 -0.000019182 -0.000011093 0.000005348 -0.000010746 -0.000010547 0.000004571 0.000001401 -0.000006751 -0.000005807 -0.000007667 0.000014866 0.000000169 0.000002842 -0.000000251 -0.000001179 -0.000002333 0.000013361 0.000004612 0.000004824 0.000003366 0.000008392 0.000000409 -0.000010975 0.000004295 -0.000005656 0.000001730 -0.000002293 0.000009250 282.14489999999984 AuxInfo=1/0/N:20,21,14,15,16,17,18,11,19,12,13,10,9,7,8,5,6,1,3,2,4/E:(1,2)(3,4,5)(6,7)(10,11)(14,15)(16,17)(18,19,20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:36O1O1O1O1O1O1NNNCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s5s6;;s10;s7s11;s8s11;s10;s10;s10;s12;s13;s9s17s18;s17;s18;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000062329 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H15N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.14489999999984 0 1 AuxInfo=1/0/N:20,21,14,15,16,17,18,11,19,12,13,10,9,7,8,5,6,1,3,2,4/E:(1,2)(3,4,5)(6,7)(10,11)(14,15)(16,17)(18,19,20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:36O1O1O1O1O1O1NNNCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s5s6;;s10;s7s11;s8s11;s10;s10;s10;s12;s13;s9s17s18;s17;s18;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23421.inp" -scrdir="/scratch/" chk=000062329-Freq.chk nprocshared=8 mem=31GB #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 000062329 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000209 0.000055 0.080786 0.019125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.889683e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.0964957128 240 564 240 78 78 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 36 36 36 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 0 282.14489999999984 AuxInfo=1/0/N:20,21,14,15,16,17,18,11,19,12,13,10,9,7,8,5,6,1,3,2,4/E:(1,2)(3,4,5)(6,7)(10,11)(14,15)(16,17)(18,19,20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:36O1O1O1O1O1O1NNNCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s5s6;;s10;s7s11;s8s11;s10;s10;s10;s12;s13;s9s17s18;s17;s18;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.568932 0.000000 2.280204 5.738217 0.000000 6.590913 2.280270 6.548504 0.000000 6.433979 5.771665 6.346761 5.834557 0.000000 5.446622 6.702129 6.162447 6.180629 2.282277 0.000000 1.285028 5.546241 1.288667 5.912925 5.806043 5.274070 0.000000 5.925027 1.287763 5.539417 1.285916 5.269589 5.841676 5.064957 0.000000 5.378638 5.639659 5.642700 5.422722 1.288793 1.289087 4.906979 4.920895 0.000000 3.845461 3.404587 3.394233 3.806378 6.650955 6.606197 3.072017 3.063035 5.930496 0.000000 3.428980 3.162339 3.160963 3.409735 5.105101 5.074459 2.544200 2.537529 4.360999 1.569897 0.000000 2.382798 4.387989 2.375213 4.614283 4.645812 4.311979 1.492175 3.773445 3.762095 2.640883 1.426076 0.000000 4.625847 2.371669 4.390870 2.386325 4.327040 4.636080 3.779160 1.492014 3.763261 2.646261 1.429285 2.375978 0.000000 4.639980 3.381251 3.361738 4.613799 7.107367 7.455049 3.620194 3.619470 6.605266 1.563534 2.532083 3.408924 3.416492 0.000000 3.138305 4.963593 3.211443 5.079328 7.572517 7.126601 2.810803 4.515318 6.679720 1.564781 2.611179 3.059657 3.910174 2.548949 0.000000 5.127448 3.224858 4.953503 3.090424 7.382679 7.347541 4.527878 2.804772 6.690965 1.564726 2.615881 3.910414 3.071557 2.546921 2.480048 0.000000 3.013053 4.991353 3.261873 5.066073 3.455266 2.980932 2.422944 4.305135 2.485605 3.978329 2.536539 1.420108 2.818037 4.685885 4.440419 5.097045 0.000000 5.059180 3.251727 4.991215 3.052924 2.985914 3.458186 4.302771 2.433616 2.488055 3.981548 2.537817 2.817330 1.419402 4.686914 5.094384 4.455240 2.493172 0.000000 4.340400 4.477583 4.479667 4.371508 2.380613 2.374779 3.714635 3.725353 1.486662 4.444254 2.874546 2.397480 2.399422 5.158724 5.243384 5.253638 1.411170 1.414754 0.000000 2.993604 6.461721 3.508595 6.563895 3.866597 2.982224 2.790798 5.820477 2.929575 5.198276 3.912567 2.564671 4.334324 5.813204 5.343516 6.433972 1.516791 3.887241 2.568890 0.000000 6.555156 3.526380 6.459275 3.105821 2.912888 3.868956 5.816889 2.844021 2.898937 5.224686 3.928229 4.333889 2.583310 5.835575 6.451855 5.393260 3.874273 1.517260 2.553988 5.117688 0.000000 5.272831 4.068864 4.052412 5.234107 8.206671 8.503247 4.391344 4.384913 7.686734 2.188117 3.496464 4.380163 4.385648 1.105568 2.745763 2.737383 5.714879 5.715278 6.227541 6.792531 6.816752 0.000000 4.213128 4.095429 2.515664 5.424715 6.964699 7.314790 3.104422 4.331111 6.480300 2.216312 2.786710 3.203338 3.818947 1.103523 2.818989 3.521006 4.418798 4.899319 5.096487 5.332353 6.150929 1.790998 0.000000 5.441251 2.537803 4.072956 4.199232 6.804817 7.461663 4.326065 3.108019 6.478492 2.216011 2.783452 3.807661 3.208534 1.103691 3.522741 2.821449 4.896131 4.416162 5.094373 6.133909 5.353461 1.790726 1.794338 0.000000 4.109257 5.382325 4.097843 5.495601 8.589653 8.181212 3.859909 5.043582 7.721823 2.171436 3.530726 4.143124 4.711714 2.858276 1.103361 2.531206 5.530536 5.990677 6.270365 6.444024 7.263660 2.614571 3.298701 3.830546 0.000000 2.831481 5.428825 3.661383 5.098796 7.470178 6.715926 2.893816 4.733779 6.449468 2.230326 2.817132 3.072264 4.011259 3.524267 1.104336 2.855175 4.291664 5.043812 5.091312 5.120850 6.394437 3.807530 3.786340 4.399562 1.780350 0.000000 2.657620 5.562989 2.428705 5.946748 7.697213 7.256639 2.319108 5.228985 6.823589 2.246992 3.035669 3.068796 4.448169 2.727986 1.099122 3.462337 4.418375 5.513780 5.437568 5.075873 6.954106 2.934199 2.559816 3.789831 1.757708 1.797005 0.000000 5.542537 4.120036 5.363827 4.062028 8.448323 8.342605 5.050065 3.857635 7.728709 2.169897 3.532240 4.706221 4.154144 2.857189 2.527636 1.103283 5.987215 5.543662 6.276265 7.233699 6.494808 2.608127 3.825557 3.306078 2.088935 2.998897 3.487560 0.000000 5.990995 2.450319 5.552415 2.628287 7.370303 7.636641 5.241491 2.326911 6.846350 2.247083 3.044895 4.452829 3.089586 2.723096 3.461889 1.099287 5.525082 4.442605 5.458165 6.950218 5.140358 2.917483 3.787370 2.561011 3.489151 3.922124 4.345876 1.758196 0.000000 5.154650 3.660082 5.426746 2.767426 7.250466 6.977833 4.752797 2.876120 6.460768 2.230836 2.821234 4.015299 3.078049 3.522453 2.858116 1.104020 5.046926 4.305509 5.101529 6.379566 5.169112 3.801211 4.399373 3.785542 3.006619 2.798824 3.924291 1.780561 1.796452 0.000000 2.756345 6.777183 2.858134 7.157254 4.651472 4.042425 2.476935 6.288987 3.877343 5.246750 4.165579 2.766701 4.827573 5.640969 5.259728 6.639046 2.175766 4.597523 3.394308 1.102874 5.900038 6.561987 4.979074 6.047697 6.328906 5.186110 4.776366 7.339426 7.183527 6.737898 0.000000 2.801040 7.110196 4.002469 6.912256 4.538099 3.091866 3.071688 6.325093 3.437015 5.540656 4.350941 3.024859 4.844278 6.363381 5.446186 6.687235 2.163771 4.442011 3.162949 1.104036 5.658302 7.274760 5.949532 6.796414 6.522600 5.016248 5.215579 7.430060 7.323192 6.491718 1.781047 0.000000 4.084850 6.897590 4.415406 7.029600 3.254458 2.503676 3.834620 6.296455 2.514253 6.086967 4.697100 3.456983 4.857927 6.621514 6.373148 7.273270 2.181385 4.119783 2.719740 1.099355 5.108574 7.647247 6.132222 6.809321 7.475790 6.167787 6.126289 8.137362 7.687598 7.202783 1.780700 1.776769 0.000000 6.881147 4.579537 7.075487 3.788195 2.722891 3.349940 6.305503 3.770448 2.652196 6.001418 4.639287 4.850719 3.391930 6.761245 7.088913 6.151094 4.161643 2.172613 2.779356 5.218930 1.103440 7.746575 7.044800 6.365975 7.936435 6.879266 7.593830 7.246117 5.996144 5.769955 6.133196 5.618088 5.086724 0.000000 7.102571 3.101534 6.992620 2.354604 3.997366 4.850894 6.359104 2.416450 3.961572 5.221114 4.164523 4.873935 2.739902 5.843778 6.530143 5.076303 4.672468 2.187909 3.462732 6.020899 1.098031 6.722739 6.340168 5.282151 7.213605 6.499740 7.167004 6.148723 4.672237 4.815532 6.771335 6.510243 6.116457 1.774630 0.000000 7.084507 3.731241 6.698336 3.881799 2.621984 4.201216 6.228824 3.408895 3.069046 5.774662 4.481749 4.800634 3.201848 6.127889 7.074159 6.065324 4.256467 2.159648 2.955983 5.383537 1.103849 7.134659 6.341145 5.523276 7.897615 7.137756 7.472411 7.155071 5.713583 5.997009 6.074229 6.078003 5.222412 1.771117 1.791785 0.000000 C12H15N3O6 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 0 282.14489999999984 AuxInfo=1/0/N:20,21,14,15,16,17,18,11,19,12,13,10,9,7,8,5,6,1,3,2,4/E:(1,2)(3,4,5)(6,7)(10,11)(14,15)(16,17)(18,19,20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:36O1O1O1O1O1O1NNNCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s5s6;;s10;s7s11;s8s11;s10;s10;s10;s12;s13;s9s17s18;s17;s18;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3871145 0.3012681 0.1910538 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= 12246 NPrTT= 63321 LenC2= 10996 LenP2D= 35762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1079.46136746453 -1079.74664404528 -0.285276580750 -1080.20174216447 -0.455098119190 -1079.44089000618 0.760852158296 -1080.21001845478 -0.769128448601 -1080.05687532186 0.153143132918 -1080.28597550791 -0.229100186049 -1080.28672029418 -0.000744786272 -1080.28698583104 -0.000265536863 -1080.28706661282 -0.000080781781 -1080.28706790801 -0.000001295190 -1080.28707060995 -0.000002701936 -1080.28682413617 0.000246473778 -1080.28682444131 -0.000000305142 -1080.28682412086 0.000000320457 -1080.28682445147 -0.000000330611 -1080.28682481824 -0.000000366776 -1080.28682482471 -0.000000006467 -1080.28682482479 -0.000000000078 -1080.28682482506 -0.000000000270 -1080.28682482515 -0.000000000094 -1080.28682482512 0.000000000034 -1080.28682483 22 1.075563070119e+03 -6.160800594202e+03 2.186854203546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391478. IVT= 195178 IEndB= 195178 NGot= 4160749568 MDV= 3742356731 LenX= 3742356731 LenY= 3742298690 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207020. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.46D+02 7.63D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 7.48D+02 5.02D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.54D+00 1.96D-01. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.84D-04 2.92D-03. 80 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.39D-07 3.35D-05. 16 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.68D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 5.63D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.558 0.141 195.162 5.472 -6.236 133.404 380.402 -0.773 386.997 45.744 -48.734 410.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2540S Sat Jun 3 04:08:57 2017 -18.83812 -18.83771 -18.83760 -18.83727 -18.83411 -18.83399 -14.24360 -14.24337 -14.24095 -10.00925 -10.00831 -10.00682 -9.99338 -9.99153 -9.99130 -9.96272 -9.92994 -9.92817 -9.90332 -9.90300 -9.89955 -1.14679 -1.14665 -1.14240 -0.99077 -0.99074 -0.98678 -0.87322 -0.80552 -0.80507 -0.75911 -0.72360 -0.70596 -0.69520 -0.65134 -0.63820 -0.63612 -0.62113 -0.56913 -0.55694 -0.54247 -0.53340 -0.52544 -0.50684 -0.50100 -0.48289 -0.47919 -0.47786 -0.46871 -0.46560 -0.44452 -0.44400 -0.42797 -0.42001 -0.40954 -0.40687 -0.40416 -0.38861 -0.38350 -0.37364 -0.37043 -0.35365 -0.35217 -0.33502 -0.32953 -0.31942 -0.30751 -0.30337 -0.30155 -0.29828 -0.29816 -0.29666 -0.29136 -0.28105 -0.28017 -0.26937 -0.25673 -0.25559 -0.16732 -0.16504 -0.15979 -0.09793 -0.09524 0.00040 0.02304 0.04678 0.05144 0.06600 0.06719 0.07107 0.09117 0.09418 0.10109 0.10681 0.11146 0.12071 0.13064 0.13260 0.13466 0.13719 0.14140 0.14654 0.14875 0.15037 0.15438 0.16252 0.17691 0.18587 0.19274 0.19559 0.19986 0.20489 0.20825 0.21593 0.21902 0.22267 0.22616 0.23210 0.23377 0.24786 0.24977 0.26883 0.27314 0.27738 0.28460 0.28620 0.30577 0.31148 0.31930 0.32674 0.33151 0.33495 0.34158 0.35676 0.36383 0.36756 0.37436 0.38625 0.39315 0.40135 0.40991 0.43441 0.44006 0.45094 0.46025 0.46968 0.47444 0.48342 0.49354 0.50087 0.51460 0.52441 0.53813 0.55505 0.56248 0.57435 0.57722 0.58082 0.58612 0.59076 0.60790 0.63427 0.64821 0.65222 0.66353 0.68675 0.69520 0.70470 0.71244 0.72458 0.72762 0.74703 0.76329 0.76772 0.76941 0.77834 0.79752 0.80561 0.82149 0.84355 0.85375 0.87776 0.89378 0.91580 0.93623 0.96494 0.96828 0.98635 0.99914 1.01420 1.04463 1.06067 1.06791 1.09399 1.11127 1.12143 1.13679 1.13945 1.16031 1.16379 1.16897 1.18828 1.19483 1.20007 1.21068 1.25291 1.26948 1.29553 1.30864 1.32574 1.34024 1.39960 1.43677 1.59406 1.64956 1.66439 1.67609 1.68626 1.71457 22.25678 22.53991 22.55025 22.56910 22.59536 22.59933 22.62675 22.63122 22.66774 22.67891 22.68117 22.80884 31.26756 31.30829 31.32322 41.43893 41.46865 41.48253 41.48751 41.50305 41.50814 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 O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.155336 -0.164462 -0.168493 -0.161220 -0.165403 -0.164421 -0.029891 -0.031427 -0.010897 0.129244 0.245503 0.123737 0.089282 -0.712913 -0.722281 -0.721715 0.182215 0.174479 0.150612 -0.781261 -0.782303 0.221315 0.248191 0.246608 0.222539 0.232768 0.243759 0.222192 0.243139 0.233748 0.246045 0.285228 0.246727 0.249935 0.253266 0.281490 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 O O O O O O N N N C C C C C C C C C C C C -0.155336 -0.164462 -0.168493 -0.161220 -0.165403 -0.164421 -0.029891 -0.031427 -0.010897 0.129244 0.245503 0.123737 0.089282 0.003200 -0.023215 -0.022635 0.182215 0.174479 0.150612 -0.003260 0.002389 0.00000 5.62272040e-01 2.36211008e-02 -1.45755206e-01 2.14557961e+02 1.41048324e-01 1.95161736e+02 5.47152479e+00 -6.23630866e+00 1.33404374e+02 -7.0119 -0.0009 -0.0008 -0.0005 2.6490 6.2406 34.7721 49.5764 67.6348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7257 49.5439 67.6224 72.6185 78.7807 99.0096 107.5188 108.4130 116.0694 141.5292 160.1655 167.6247 175.5723 213.8083 215.6400 222.0715 239.1883 257.8183 264.1022 281.5999 295.5930 315.6612 335.5013 337.5678 350.1507 397.0362 415.2145 434.2698 448.9938 466.5091 509.5824 544.3990 580.4720 593.2344 598.8959 655.7309 675.8236 684.7488 706.8356 737.1843 739.4113 764.1112 770.6655 830.2945 833.2814 919.7217 933.0118 941.0074 951.5824 1001.3779 1027.6770 1037.9911 1039.5436 1041.4482 1043.2645 1073.4338 1131.3785 1194.7251 1197.8946 1201.6551 1231.1024 1239.4878 1258.6821 1277.0135 1331.9693 1350.0481 1368.2331 1372.9158 1384.0376 1385.4025 1388.8504 1391.9152 1412.3482 1413.3971 1418.1886 1456.9966 1460.7771 1461.2573 1473.1324 1474.1000 1492.9309 1495.6779 1498.0045 1509.0574 1534.5828 1558.1954 1573.6441 2985.3956 3002.2431 3007.6603 3009.2174 3010.9239 3083.6495 3085.7797 3087.5707 3092.0575 3096.3879 3098.5763 3125.1599 3127.7655 3130.7717 3139.7501 5.8561 5.0747 4.1703 2.8795 3.5055 1.8165 1.5221 2.7265 6.0175 3.8566 8.1458 9.9468 2.9179 4.2561 1.7181 6.8994 3.0632 1.1195 2.1481 3.4050 12.3124 2.6004 2.0602 2.4182 4.1916 2.7248 2.7959 5.1980 5.0002 3.1112 5.4289 6.0753 2.6118 6.0935 8.3986 9.3555 7.6495 11.8804 9.4296 9.8539 11.8971 5.0604 5.7638 3.8338 9.3444 1.9421 1.8380 4.0304 1.2004 5.0645 1.3335 1.4028 1.4544 1.4995 1.4983 1.6103 10.8817 2.8158 2.8248 2.6797 10.9066 13.1992 12.6947 6.4849 9.2348 6.8937 3.9533 3.6085 5.3687 1.6183 1.7022 2.8134 1.1986 1.2041 1.2489 1.1473 1.0848 1.0992 1.0695 1.0560 1.0918 1.0784 1.0854 1.0474 1.0607 5.8082 8.7900 1.0348 1.0382 1.0384 1.0386 1.0396 1.0995 1.0999 1.0975 1.0981 1.0980 1.1012 1.0988 1.0984 1.0980 1.0977 0.0042 0.0073 0.0112 0.0089 0.0128 0.0105 0.0104 0.0189 0.0478 0.0455 0.1231 0.1647 0.0530 0.1146 0.0471 0.2005 0.1033 0.0438 0.0883 0.1591 0.6338 0.1527 0.1366 0.1624 0.3028 0.2531 0.2840 0.5776 0.5939 0.3989 0.8306 1.0608 0.5185 1.2635 1.7748 2.3701 2.0585 3.2820 2.7757 3.1551 3.8323 1.7408 2.0169 1.5572 3.8228 0.9679 0.9427 2.1027 0.6404 2.9921 0.8298 0.8905 0.9260 0.9583 0.9608 1.0932 8.2066 2.3680 2.3882 2.2798 9.7393 11.9477 11.8497 6.2308 9.6531 7.4029 4.3604 4.0074 6.0592 1.8300 1.9345 3.2115 1.4086 1.4173 1.4800 1.4349 1.3639 1.3828 1.3675 1.3520 1.4337 1.4214 1.4350 1.4053 1.4717 8.3087 12.8248 5.4336 5.5133 5.5345 5.5413 5.5530 6.1599 6.1707 6.1643 6.1856 6.2023 6.2293 6.3227 6.3312 6.3408 6.3758 0.6171 0.2800 0.4956 3.0316 0.8368 2.0842 2.4933 0.2101 0.8318 0.9979 3.9666 4.2037 1.9926 0.8576 0.0588 0.1073 1.1573 0.0579 0.1750 3.5205 0.0914 4.5796 0.5994 1.6316 3.2289 0.0663 0.3953 1.9562 2.8108 1.8283 0.8466 0.3623 1.5942 10.3000 9.6332 25.4845 1.8814 12.2568 4.8009 1.2550 1.0904 17.6153 1.3692 2.3164 9.9183 1.5960 3.3355 17.1789 0.0092 0.4298 0.9517 3.2612 3.3505 2.7370 0.4343 3.1204 0.6005 6.2395 3.4644 74.7902 142.6963 145.2484 0.4492 20.2857 0.5751 18.5881 160.7753 24.3994 113.6978 3.5502 45.5647 102.1278 17.3725 13.6345 25.6751 26.6268 5.5592 7.9671 12.8987 2.4388 18.9883 6.1870 22.4504 4.1130 27.5752 15.3858 6.1638 20.5450 8.6384 30.4905 2.3329 1.9675 12.2603 2.3278 4.0896 4.6300 55.7916 5.9634 5.7812 14.4845 13.4948 5.0148 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.08 0.19 0.11 0.11 0.10 0.09 -0.11 0.11 -0.06 -0.09 0.17 -0.06 0.05 -0.11 0.06 -0.05 -0.18 0.00 -0.01 0.11 0.01 0.01 0.10 0.00 0.00 -0.11 -0.01 0.00 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