Gaussian 09 GINC-KIMIK2124 CBGUSER 000065940 EM64L-G09RevD.01 31-May-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 326.2834999999998 0 1 AuxInfo=1/0/N:20,18,19,14,15,13,17,10,9,21,11,12,22,16,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37SSO1O1OOO1NCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s2s10;s1;s11;s12;s12;s2s5;s13s16;s14;s15;s18s19;s5;s6s7s21;s9;s9;s10;s10;s8;s13;s14;s15;s17;s18;s19;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1138.inp" -scrdir="/scratch/" chk=000065940.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 000065940 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 32 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 3 4 8 12 11 16 16 21 22 37 22 9 27 10 23 24 11 25 26 13 14 15 17 28 18 29 19 30 17 31 20 32 20 33 34 22 35 36 1.4573 1.457 1.7092 1.7458 1.6971 1.7124 1.3295 1.4414 1.3569 0.981 1.2219 1.47 1.0273 1.5266 1.0951 1.0949 1.5103 1.0982 1.0971 1.3581 1.3948 1.3948 1.4248 1.0824 1.395 1.0862 1.3949 1.0863 1.3776 1.0824 1.3948 1.086 1.3949 1.086 1.086 1.5035 1.0956 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|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 3 3 3 4 4 8 11 16 22 1 1 9 8 8 8 10 10 23 9 9 9 11 11 25 2 2 10 1 1 14 11 11 17 12 12 18 12 12 19 2 2 5 13 13 16 14 14 20 15 15 20 18 18 19 5 5 5 22 22 35 6 6 7 1 1 1 1 1 1 2 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 4 8 12 8 12 12 16 21 37 9 27 27 10 23 24 23 24 24 11 25 26 25 26 26 10 13 13 14 15 15 17 28 28 18 29 29 19 30 30 5 17 17 16 31 31 20 32 32 20 33 33 19 34 34 22 35 36 35 36 36 7 21 21 119.2954 108.6306 108.7841 108.6089 107.7682 102.4522 90.8812 118.1844 111.9061 119.8698 118.5478 116.488 110.454 108.5907 110.5132 109.5466 109.5673 108.1242 112.6244 109.3974 109.4207 108.4977 110.5233 106.1623 118.5453 113.9964 127.4582 119.9994 120.0064 119.9942 111.0304 124.5625 124.4072 120.0103 121.3289 118.6595 120.0045 121.2061 118.7877 120.1522 112.0382 127.8095 112.0538 123.1293 124.817 119.9886 120.0134 119.9976 119.995 120.0173 119.9874 120.0074 119.9958 119.9966 109.7925 109.525 109.4316 108.2589 108.1428 111.6592 123.9862 110.2038 125.81 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 8 8 16 16 11 11 21 21 16 16 16 37 37 1 1 1 27 27 27 8 8 8 23 23 23 24 24 24 9 9 25 25 26 26 2 2 10 10 1 1 15 15 1 1 14 14 11 11 28 28 12 12 29 29 12 12 30 30 2 2 5 5 14 14 32 32 15 15 33 33 5 5 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 8 8 8 8 8 8 12 12 12 12 12 12 11 11 16 16 16 16 21 21 21 22 22 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 22 9 27 9 27 9 27 14 15 14 15 14 15 10 13 5 17 2 17 22 35 36 7 21 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 2 13 2 13 2 13 17 28 17 28 18 29 18 29 19 30 19 30 16 31 16 31 20 32 20 32 20 33 20 33 13 31 13 31 19 34 19 34 18 34 18 34 6 7 6 7 6 7 155.0197 1.1264 23.8438 -130.0495 -89.9916 116.1151 -155.123 24.9463 -24.4516 155.6177 90.0 -89.9307 -179.9977 0.0091 -179.9888 -0.0128 179.9848 0.0129 -179.3323 61.9225 -60.7852 -0.0107 -179.9616 150.1757 -89.679 28.7632 -55.4111 64.7342 -176.8236 -59.0105 61.7296 177.6456 -178.5802 -57.8401 58.0758 62.9609 -176.299 -60.383 -89.9921 90.0001 148.7536 -31.2542 32.7356 -147.2722 -0.0031 179.9871 -179.9956 -0.0054 -179.9325 -0.3593 -0.0018 179.5714 179.9371 0.4188 0.0064 -179.5119 -0.0067 179.9476 -179.9968 -0.0426 0.004 179.7895 -179.5804 0.205 -0.0133 -179.8084 179.5166 -0.2785 0.0134 -179.9399 179.9872 0.0339 -0.0109 179.8235 -179.7964 0.0381 0.0156 -179.8189 179.8107 -0.0238 178.6048 -1.345 -61.8727 118.1775 59.2649 -120.6849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 14535 NPrTT= 72895 LenC2= 12438 LenP2D= 38343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.20D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00174 0.00402 0.00543 0.00821 0.00932 0.01306 0.01527 0.01718 0.01868 0.02045 0.02127 0.02146 0.02151 0.02159 0.02164 0.02192 0.02215 0.02235 0.02272 0.02311 0.02432 0.02871 0.03233 0.04161 0.04354 0.04916 0.05364 0.05590 0.06666 0.06977 0.07609 0.09113 0.09589 0.10412 0.10788 0.11179 0.11439 0.12651 0.13086 0.13472 0.13958 0.14308 0.15680 0.15863 0.15934 0.15964 0.15989 0.16011 0.16149 0.16326 0.18459 0.20437 0.21701 0.22027 0.22048 0.22216 0.22712 0.23900 0.24175 0.24299 0.24656 0.24735 0.25660 0.26572 0.27183 0.27618 0.29674 0.30634 0.31623 0.32950 0.33211 0.33817 0.33900 0.34038 0.34140 0.34219 0.34298 0.34518 0.35209 0.35274 0.35276 0.35464 0.35548 0.35644 0.35818 0.36304 0.39554 0.41274 0.42223 0.42481 0.43201 0.46363 0.46410 0.46556 0.47542 0.47999 0.51223 0.51618 0.53304 0.57522 0.59837 0.72643 0.92510 0.94972 RFO step: Lambda=-4.56114295D-08. 1 2 3 0.00250021 0.00000239 0.00000000 0.00000123 0.00000010 0.00000010 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 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 D82 D83 D84 D85 D86 3.08406 3.08566 3.55768 3.56833 3.45505 3.40928 2.62853 2.76038 2.64120 1.88207 2.35233 2.80292 1.95882 2.94349 2.09542 2.09371 2.83741 2.09041 2.09711 2.61052 2.65123 2.65290 2.73478 2.06562 2.67406 2.06660 2.67233 2.06841 2.61688 2.06354 2.67468 2.07015 2.67573 2.06948 2.07081 2.87764 2.08716 2.09864 2.14927 1.82554 1.88357 1.88051 1.87043 1.83104 1.56391 2.01102 1.91822 2.00130 1.78821 2.00173 1.93663 1.95316 1.88710 1.90561 1.92436 1.85527 1.99902 1.90711 1.86422 1.88130 1.94433 1.86327 2.09522 1.92516 2.26168 2.06141 2.05196 2.16934 2.01102 2.12946 2.14253 2.05243 2.10774 2.12291 2.04719 2.10533 2.13029 2.01538 1.96571 2.30140 1.95853 2.14919 2.17546 2.09185 2.08851 2.10282 2.09734 2.08651 2.09932 2.10811 2.08673 2.08823 1.87494 1.93958 1.92787 1.92931 1.88560 1.90573 2.15500 1.91037 2.21673 2.28988 0.10991 -0.02396 -2.20393 -2.01275 2.09046 -2.74423 0.36597 -0.39618 2.71402 1.59968 -1.57330 3.07734 -0.01795 -3.08019 0.02639 3.00131 -0.09689 -2.75252 1.41819 -0.69982 0.02091 -3.07367 2.44112 -1.70874 0.32873 -1.77927 0.35405 2.39151 -1.03135 1.08090 3.09032 3.09108 -1.07986 0.92956 1.05894 -3.11200 -1.10258 -1.07336 2.01187 3.08342 -0.11453 1.04475 -2.15320 0.00616 3.12880 -3.08342 0.03921 3.12278 -0.00437 0.01487 -3.11228 -3.11708 -0.00418 -0.00901 3.10390 0.01407 -3.12967 -3.10841 0.03104 -0.00845 3.13117 3.11856 -0.02500 -0.00323 3.13225 -3.11569 0.01979 -0.02793 3.11585 3.07122 -0.06818 -0.00298 -3.12863 3.14060 0.01495 0.00902 3.13467 -3.12641 -0.00077 -2.56537 0.62534 -0.44644 2.74427 1.63781 -1.45467 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00031 -0.00004 0.00000 0.00001 -0.00005 -0.00020 0.00005 0.00001 0.00001 0.00007 0.00001 -0.00003 0.00001 -0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00010 0.00002 -0.00002 -0.00008 0.00025 -0.00001 -0.00003 0.00011 -0.00029 0.00001 0.00021 -0.00003 0.00012 0.00029 -0.00006 -0.00020 0.00010 -0.00007 0.00008 0.00007 0.00002 -0.00002 -0.00002 0.00008 0.00003 -0.00007 0.00000 0.00000 -0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00005 -0.00006 0.00003 -0.00006 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00007 0.00003 0.00012 -0.00006 -0.00007 0.00004 -0.00001 0.00009 -0.00007 -0.00062 -0.00082 -0.00067 -0.00087 -0.00064 -0.00084 -0.00110 -0.00102 -0.00113 -0.00106 -0.00125 -0.00118 0.00027 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0.00008 -0.00005 -0.00002 0.00012 -0.00003 0.00021 -0.00016 -0.00166 -0.00191 -0.00170 -0.00195 -0.00167 -0.00192 -0.00198 -0.00180 -0.00202 -0.00185 -0.00233 -0.00215 0.00022 0.00004 -0.00007 -0.00011 -0.00081 -0.00077 0.00146 0.00161 0.00140 -0.00029 -0.00077 0.00181 0.00183 0.00200 0.00238 0.00241 0.00257 0.00008 0.00014 0.00017 -0.00002 0.00004 0.00007 -0.00022 -0.00017 -0.00014 0.00117 0.00139 0.00105 0.00127 0.00110 0.00132 0.00003 -0.00012 -0.00018 -0.00032 0.00009 0.00026 -0.00010 0.00007 -0.00018 -0.00020 0.00001 -0.00001 -0.00011 -0.00007 0.00003 0.00007 0.00014 0.00019 -0.00004 0.00002 0.00004 -0.00001 0.00007 0.00001 0.00014 0.00010 0.00010 0.00006 -0.00009 -0.00010 -0.00014 -0.00016 -0.00001 0.00001 0.00005 0.00006 0.00149 0.00099 0.00138 0.00088 0.00148 0.00098 3.08408 3.08565 3.55747 3.56828 3.45510 3.40933 2.62848 2.76026 2.64119 1.88210 2.35236 2.80302 1.95884 2.94346 2.09543 2.09365 2.83742 2.09041 2.09711 2.61048 2.65126 2.65288 2.73478 2.06562 2.67406 2.06659 2.67234 2.06843 2.61687 2.06354 2.67471 2.07016 2.67572 2.06947 2.07080 2.87774 2.08717 2.09859 2.14913 1.82604 1.88353 1.88033 1.87064 1.83062 1.56388 2.01127 1.91823 2.00140 1.78863 2.00164 1.93635 1.95335 1.88697 1.90568 1.92441 1.85538 1.99899 1.90722 1.86421 1.88130 1.94429 1.86325 2.09523 1.92516 2.26167 2.06146 2.05194 2.16933 2.01104 2.12949 2.14249 2.05246 2.10780 2.12284 2.04720 2.10524 2.13038 2.01538 1.96573 2.30139 1.95853 2.14915 2.17550 2.09182 2.08854 2.10282 2.09734 2.08650 2.09933 2.10813 2.08670 2.08825 1.87480 1.93959 1.92795 1.92926 1.88558 1.90585 2.15496 1.91059 2.21657 2.28823 0.10801 -0.02566 -2.20588 -2.01443 2.08854 -2.74621 0.36417 -0.39821 2.71217 1.59735 -1.57545 3.07756 -0.01791 -3.08026 0.02629 3.00049 -0.09767 -2.75107 1.41979 -0.69842 0.02061 -3.07444 2.44293 -1.70690 0.33072 -1.77689 0.35646 2.39408 -1.03126 1.08104 3.09049 3.09106 -1.07982 0.92963 1.05872 -3.11216 -1.10272 -1.07219 2.01326 3.08447 -0.11326 1.04585 -2.15188 0.00619 3.12868 -3.08360 0.03889 3.12287 -0.00410 0.01477 -3.11220 -3.11726 -0.00438 -0.00899 3.10389 0.01396 -3.12975 -3.10837 0.03111 -0.00831 3.13136 3.11852 -0.02499 -0.00318 3.13224 -3.11562 0.01980 -0.02779 3.11595 3.07132 -0.06812 -0.00307 -3.12874 3.14046 0.01479 0.00902 3.13467 -3.12636 -0.00071 -2.56387 0.62634 -0.44506 2.74515 1.63929 -1.45369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.009330 0.002500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.667052e-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 1 1 1 1 2 2 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 3 4 8 12 11 16 16 21 22 37 22 9 27 10 23 24 11 25 26 13 14 15 17 28 18 29 19 30 17 31 20 32 20 33 34 22 35 36 1.632 1.6329 1.8826 1.8883 1.8283 1.8041 1.391 1.4607 1.3977 0.9959 1.2448 1.4832 1.0366 1.5576 1.1088 1.1079 1.5015 1.1062 1.1097 1.3814 1.403 1.4039 1.4472 1.0931 1.4151 1.0936 1.4141 1.0946 1.3848 1.092 1.4154 1.0955 1.4159 1.0951 1.0958 1.5228 1.1045 1.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 11 16 22 1 1 9 8 8 8 10 10 23 9 9 9 11 11 25 2 2 10 1 1 14 11 11 17 12 12 18 12 12 19 2 2 5 13 13 16 14 14 20 15 15 20 18 18 19 5 5 5 22 22 35 6 6 7 1 1 1 1 1 1 2 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 4 8 12 8 12 12 16 21 37 9 27 27 10 23 24 23 24 24 11 25 26 25 26 26 10 13 13 14 15 15 17 28 28 18 29 29 19 30 30 5 17 17 16 31 31 20 32 32 20 33 33 19 34 34 22 35 36 35 36 36 7 21 21 123.1439 104.596 107.9206 107.7454 107.1677 104.9111 89.6052 115.2229 109.9059 114.666 102.4572 114.6906 110.9607 111.9081 108.1227 109.1835 110.2576 106.2991 114.5352 109.2694 106.8121 107.7906 111.402 106.7573 120.0472 110.3033 129.5847 118.1101 117.5689 124.2943 115.2232 122.0094 122.758 117.5959 120.7648 121.6339 117.2952 120.6267 122.0569 115.473 112.6271 131.8605 112.2157 123.1395 124.6447 119.8543 119.663 120.4826 120.1687 119.5481 120.2822 120.7861 119.5608 119.6469 107.426 111.1298 110.4587 110.5415 108.0371 109.1905 123.4722 109.4563 127.0092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 12 12 3 3 4 4 8 8 16 16 11 11 21 21 16 16 16 37 37 1 1 1 27 27 27 8 8 8 23 23 23 24 24 24 9 9 25 25 26 26 2 2 10 10 1 1 15 15 1 1 14 14 11 11 28 28 12 12 29 29 12 12 30 30 2 2 5 5 14 14 32 32 15 15 33 33 5 5 35 35 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 8 8 8 8 8 8 12 12 12 12 12 12 11 11 16 16 16 16 21 21 21 22 22 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 9 27 9 27 9 27 14 15 14 15 14 15 10 13 5 17 2 17 22 35 36 7 21 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 2 13 2 13 2 13 17 28 17 28 18 29 18 29 19 30 19 30 16 31 16 31 20 32 20 32 20 33 20 33 13 31 13 31 19 34 19 34 18 34 18 34 6 7 6 7 6 131.2007 6.2976 -1.3727 -126.2759 -115.3222 119.7747 -157.2329 20.9684 -22.6996 155.5017 91.655 -90.1437 176.3184 -1.0287 -176.4817 1.5123 171.9622 -5.5515 -157.7079 81.2561 -40.0966 1.1978 -176.1082 139.866 -97.9033 18.8346 -101.9448 20.2858 137.0237 -59.0919 61.9309 177.0623 177.1058 -61.8714 53.26 60.6729 -178.3044 -63.1729 -61.4992 115.2718 176.6669 -6.5621 59.8597 -123.3693 0.3531 179.2668 -176.6669 2.2467 178.922 -0.2502 0.852 -178.3202 -178.5956 -0.2395 -0.516 177.8401 0.8061 -179.3171 -178.0985 1.7782 -0.4842 179.4028 178.6804 -1.4326 -0.1849 179.4648 -178.5158 1.1339 -1.6002 178.5252 175.968 -3.9066 -0.1707 -179.2575 179.9432 0.8564 0.5171 179.6031 -179.13 -0.044 -146.9848 35.8295 -25.5794 157.2349 93.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2834999999998 AuxInfo=1/0/N:20,18,19,14,15,13,17,10,9,21,11,12,22,16,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37SSO1O1OOO1NCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s2s10;s1;s11;s12;s12;s2s5;s13s16;s14;s15;s18s19;s5;s6s7s21;s9;s9;s10;s10;s8;s13;s14;s15;s17;s18;s19;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.174004 0.000000 1.457342 6.376605 0.000000 1.456982 5.587822 2.514870 0.000000 6.734793 2.643329 7.726540 7.386164 0.000000 9.549599 6.239474 10.263700 10.361644 3.600877 0.000000 9.098350 5.129103 10.084638 9.632627 2.731202 2.277698 0.000000 1.709180 4.218469 2.576165 2.575538 6.105066 9.188684 8.702729 0.000000 2.754033 3.559153 3.895257 2.959349 5.896081 9.284637 8.475387 1.469978 0.000000 4.008770 2.758830 5.034742 4.435948 5.157972 8.601060 7.809925 2.461660 1.526605 0.000000 4.269516 1.697147 5.281931 4.944016 3.727403 7.103337 6.430839 2.955416 2.526969 1.510334 0.000000 1.745814 4.581818 2.609639 2.592898 5.561538 8.082563 7.694421 2.693691 3.531276 4.420439 4.086790 0.000000 4.486671 2.568969 5.207127 5.482362 3.614013 6.546505 6.319153 3.277734 3.419844 2.573072 1.358136 4.123559 0.000000 2.725520 4.171273 3.856081 2.944905 5.099470 7.704054 6.991182 3.485772 3.808527 4.624459 4.201204 1.394825 4.516345 0.000000 2.725629 5.126844 2.970512 3.844152 5.535604 7.546351 7.550257 3.485173 4.545070 5.175196 4.565982 1.394842 4.174514 2.415852 0.000000 5.701139 1.712401 6.681946 6.423416 1.329544 4.714347 4.060677 4.890507 4.696001 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3.377739 2.236301 5.807929 5.980410 6.102613 5.162929 6.594094 4.809355 4.680477 2.600268 3.711365 4.340854 0.000000 2.942979 3.095088 4.421175 2.643465 3.912582 6.604813 4.657816 3.786986 4.058646 4.645301 4.035011 2.175752 4.642725 1.093595 3.462358 3.699395 4.507668 2.195818 3.937661 3.451452 4.901148 5.212458 5.007405 3.392811 5.504710 5.233673 4.716069 5.503260 0.000000 2.928361 6.168690 2.626314 4.393338 6.817501 8.805289 7.383520 3.748861 5.167407 5.959017 5.735989 2.175886 5.706093 3.462039 1.094558 6.197521 5.987749 3.944998 2.200211 3.457679 7.148483 7.668583 5.826913 5.368114 6.097652 6.992913 3.779112 5.818748 4.347837 0.000000 6.388535 3.722814 7.546979 7.030885 2.937744 4.948412 5.071810 5.537775 5.749336 4.810018 3.408058 5.427799 2.239325 5.052084 5.685761 2.197581 1.091978 4.877740 5.531347 5.126690 2.800724 4.274019 6.750246 5.977519 4.945267 5.463761 6.208285 2.635757 5.307993 6.338827 0.000000 5.010136 4.323737 6.204947 5.084388 3.285683 4.602152 2.563682 5.770695 6.251473 6.465580 5.392739 3.408241 5.420390 2.176414 3.946546 3.811963 4.621719 1.095476 3.454713 2.185507 3.573789 3.313346 7.296793 5.755531 7.190034 7.123011 6.629457 6.264434 2.530976 5.040453 4.980444 0.000000 5.000494 6.878880 5.078729 6.177785 6.488768 7.429739 6.280745 5.750986 7.029906 7.476734 6.772483 3.404466 6.368224 3.939588 2.174056 6.277405 6.087382 3.452888 1.095119 2.183573 6.323131 6.535306 7.889088 7.108416 7.665123 8.511661 6.003240 6.556804 5.032644 2.535342 6.080747 4.358517 0.000000 5.753344 6.129205 6.434383 6.422166 4.929596 5.215899 3.946428 6.521796 7.444562 7.674544 6.623270 3.865391 6.239057 3.439758 3.442698 5.241080 5.461019 2.175889 2.177323 1.095825 4.573289 4.349591 8.464681 7.245333 8.115560 8.555410 7.119601 6.756119 4.357851 4.364043 5.416913 2.511766 2.510223 0.000000 7.973742 4.559281 9.322837 8.204758 2.125270 2.447929 3.320742 7.574484 7.607733 6.785475 5.289269 6.729093 4.611237 5.808594 7.135363 2.874209 3.187321 5.179831 6.626880 5.647215 1.104476 2.172331 8.664437 7.459149 7.237541 7.191605 8.425733 5.318880 5.879034 8.046005 2.834377 4.676464 7.226152 5.559215 0.000000 6.708487 4.281009 7.916769 7.168704 2.121581 2.911579 2.950100 6.496753 6.844147 6.277194 4.814578 5.261710 4.066366 4.479678 5.475081 2.573829 2.691062 3.715907 4.865314 3.948660 1.110555 2.144634 7.941279 6.752248 6.687650 6.923577 7.288829 4.719288 4.828374 6.383034 2.326109 3.448321 5.424635 3.885832 1.805431 0.000000 9.568864 6.983107 10.817224 9.647507 4.312359 0.995948 2.425535 9.784317 10.011453 9.563209 8.113609 7.971649 7.617751 6.839656 8.215988 5.575277 6.204197 5.701686 7.286122 5.973303 3.264488 1.973133 11.106817 9.629289 10.158571 10.017962 10.663473 8.376902 7.010744 9.247887 5.885219 4.832943 7.734127 5.378910 3.430782 3.740964 0.000000 0.3434606 0.1673400 0.1292276 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= 245 247 248 248 248 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 72895 LenC2= 12464 LenP2D= 38132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.08D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1767.05427756815 -1766.95535580406 0.098921764090 -1767.58693651922 -0.631580715161 -1767.48388018591 0.103056333316 -1767.75597629218 -0.272096106276 -1767.81445884598 -0.058482553796 -1767.82000677467 -0.005547928684 -1767.82097345858 -0.000966683914 -1767.82108757373 -0.000114115149 -1767.82109107032 -0.000003496586 -1767.82095395667 0.000137113642 -1767.82095430135 -0.000000344676 -1767.82095501976 -0.000000718410 -1767.82095541994 -0.000000400184 -1767.82095548787 -0.000000067932 -1767.82095549138 -0.000000003507 -1767.82095549161 -0.000000000224 -1767.82095549163 -0.000000000023 -1767.82095549155 0.000000000080 -1767.82095549 19 1.763798554481e+03 -8.483244671655e+03 2.791401391350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284880. IVT= 234616 IEndB= 234616 NGot= 4160749568 MDV= 3529981637 LenX= 3529981637 LenY= 3529910440 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27763446e+00 -2.28617817e-01 1.26391326e+00 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 16 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.097921589 -0.040081370 0.015639099 0.014935200 -0.006245732 -0.066240890 -0.084409873 0.049894334 0.137897213 -0.072441540 -0.005453716 -0.154968541 0.042861147 0.014923781 -0.033148203 0.005652798 0.009868090 0.029642354 0.010496258 -0.002089326 -0.034836871 0.012117094 -0.036796045 0.008406270 -0.008051845 0.000701125 0.005088629 0.010868664 0.001703071 0.007084660 -0.056898435 -0.032057454 0.012824592 0.041419970 0.026897025 -0.004033766 0.006158241 0.005422374 0.013426008 -0.003063632 -0.006836999 -0.012517225 -0.004162206 -0.001428471 0.014094702 -0.000377923 0.009145845 0.041076005 0.001770140 0.004524148 0.016479178 0.004556027 0.001299622 -0.007100704 0.002885454 0.003432742 0.006611709 0.010140057 0.005900714 -0.001344132 -0.006504085 -0.002315733 0.001727983 -0.016821944 -0.009728543 -0.003484960 -0.005643662 -0.005688402 -0.007680693 -0.000453905 0.005378165 -0.003454772 -0.002055062 -0.003221173 0.004417211 -0.001263732 -0.003915123 -0.005354373 -0.002089932 0.007154096 -0.001935298 -0.003336607 -0.001269572 0.004179270 -0.006172229 -0.002169187 -0.003745428 -0.006212257 -0.001283548 0.003972373 0.003750557 0.002664220 0.004024890 0.002100220 -0.000054950 -0.005470663 0.001475162 0.002656789 0.005396931 0.005474904 0.003896855 -0.000806446 -0.000139841 -0.002164343 0.010401206 -0.003450317 0.004092569 0.009237103 0.008965545 0.003244122 -0.005504419 0.154968541 0.028888965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1767.90814515333 -1767.90816599780 -0.000020844473 -1767.90816572549 0.000000272310 -1767.90816611368 -0.000000388183 -1767.90816615052 -0.000000036840 -1767.90816616534 -0.000000014824 -1767.90816616670 -0.000000001358 -1767.90816616696 -0.000000000259 -1767.90816616699 -0.000000000038 -1767.90816616696 0.000000000034 -1767.90816617 10 1.761287046639e+03 -8.421299141911e+03 2.762597540442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284880. IVT= 234616 IEndB= 234616 NGot= 4160749568 MDV= 3529981637 LenX= 3529981637 LenY= 3529910440 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.296524 -88.118436 -18.841260 -18.825846 -18.798201 -18.765441 -18.762520 -14.030656 -10.069783 -9.998547 -9.992771 -9.958635 -9.943309 -9.937222 -9.932739 -9.929492 -9.928349 -9.926621 -9.922599 -9.922186 -9.914654 -9.912394 -7.887667 -7.720148 -5.907601 -5.905844 -5.904743 -5.742363 -5.737567 -5.731022 -1.048576 -1.005313 -0.972048 -0.968309 -0.879241 -0.831222 -0.806487 -0.802055 -0.730775 -0.715745 -0.705197 -0.697619 -0.676083 -0.648266 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6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22733 0.97825 1.00464 1.14685 0.59520 1.79742 1.79674 1.79614 0.20874 0.20984 0.20866 0.70807 0.68925 0.69414 0.44212 0.47828 0.34833 0.74106 1.22730 0.97855 1.00605 1.08885 0.88653 1.79344 1.80397 1.79793 0.21119 0.20979 0.21024 0.64026 0.77208 0.70244 0.43089 0.75418 0.54292 1.13287 0.85890 0.97935 1.01345 0.97148 1.15322 1.13618 0.36716 0.46204 0.47213 1.13287 0.85890 0.97938 1.01951 1.22823 1.19543 0.83623 0.50583 0.48515 0.29178 1.13232 0.85935 0.94595 0.90302 1.06982 1.20790 1.15491 0.23659 0.36679 0.34531 1.13238 0.85936 0.95587 0.88797 1.04718 1.17130 1.22412 0.26861 0.40183 0.46653 1.13256 0.85913 0.98045 0.85248 1.23927 1.09309 1.03776 0.41308 0.32088 0.27684 1.15973 0.83058 0.85271 0.87738 1.11861 0.84875 0.96091 0.40452 0.16780 0.29987 1.17434 0.81428 0.73250 0.63986 0.91895 0.80244 0.90403 0.19427 0.03171 0.15276 1.17427 0.81418 0.72392 0.66626 0.84874 0.89185 0.93237 0.08056 0.13992 0.22239 1.17445 0.81403 0.75125 0.51913 0.87816 0.85116 0.82663 -0.00074 0.20756 -0.07350 1.17448 0.81389 0.75551 0.56525 0.82432 0.83594 0.90466 -0.02681 0.09063 0.05765 1.17438 0.81413 0.75212 0.50731 0.87457 0.81744 0.92553 0.11408 0.20981 0.09284 1.17440 0.81403 0.75918 0.53969 0.87832 0.84624 0.88594 -0.04147 0.18817 0.19307 1.17439 0.81408 0.75613 0.54540 0.93674 0.82172 0.85517 0.15143 0.09127 0.11586 1.17442 0.81413 0.76155 0.47681 0.78608 0.85182 0.89688 0.03324 0.18738 0.08249 1.17429 0.81430 0.74544 0.45691 0.90105 0.85501 0.89047 0.11292 0.24756 0.04216 1.17442 0.81410 0.75923 0.54106 0.92126 0.81828 0.86238 0.12602 0.08271 0.10736 1.17442 0.81416 0.75759 0.52203 0.88741 0.84059 0.87323 -0.02517 0.18611 0.17764 1.17444 0.81416 0.75864 0.53052 0.91037 0.83460 0.85167 0.12203 0.16668 0.07996 1.17433 0.81416 0.74737 0.64243 0.86752 0.88585 0.86452 0.10524 0.12956 0.10263 1.17467 0.81397 0.81157 0.23129 0.78997 0.83571 0.79929 0.08080 0.14668 0.12633 0.51381 0.25436 0.50409 0.22250 0.51042 0.26363 0.50795 0.27024 0.49052 0.19359 0.51218 0.23748 0.50628 0.20191 0.50730 0.20827 0.51169 0.23875 0.50888 0.20442 0.51444 0.24720 0.51500 0.24816 0.50707 0.23026 0.50448 0.25190 0.47002 0.13896 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 S S O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.928928 0.202360 -0.546781 -0.533314 -0.221970 -0.415141 -0.205530 -0.520848 -0.365144 -0.494471 0.051857 0.004479 -0.282205 -0.237567 -0.262179 -0.064814 -0.240116 -0.206820 -0.208003 -0.243070 -0.333607 0.189711 0.231827 0.273407 0.225945 0.221811 0.315893 0.250339 0.291813 0.284430 0.249555 0.286706 0.238363 0.236844 0.262672 0.243622 0.391018 0.00000 2.13274498e+00 -3.32076352e-01 2.07386328e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4209 -0.8441 5.2712 7.6082 -140.8375 -132.8210 -147.2748 23.7671 -6.1719 3.9877 -0.5264 7.4901 -6.9637 23.7671 -6.1719 3.9877 304.6377 38.6640 99.6307 19.6079 -3.8434 57.3573 36.0388 5.6892 44.9443 -7.9042 -6303.0174 -3240.5193 -927.8936 506.4131 -323.4387 11.2735 98.9945 -94.2828 4.2594 -1470.4162 -1323.2897 -664.3539 -27.9909 -25.9959 -73.6138 0 -1767.9081662 5.849E-9 1.532E-5 -0.3913734,5.5686937,-5.1773203,17.6702234,-4.5886604,2.9647943 C01 [X(C14H15N1O5S2)] 2.132745 -0.3320764 2.0738633 @ 0.000029380 -0.000007647 0.000018219 0.000000241 0.000010847 -0.000010468 -0.000025190 0.000018381 -0.000010706 -0.000004704 -0.000010078 -0.000022547 -0.000012598 0.000009210 -0.000008346 -0.000015380 0.000005858 -0.000006342 -0.000012698 -0.000006022 -0.000016726 0.000034180 0.000051320 -0.000018921 -0.000014386 -0.000052062 -0.000051502 -0.000002083 0.000013762 0.000038835 -0.000006363 -0.000008877 0.000008538 -0.000033069 -0.000002005 0.000012664 0.000004065 -0.000002799 -0.000006743 0.000015629 -0.000018517 0.000006756 0.000006077 0.000006068 -0.000011452 0.000013469 -0.000010193 -0.000001713 -0.000006015 0.000007921 0.000010310 0.000012060 0.000001983 -0.000006583 0.000004280 0.000000680 -0.000007681 -0.000008732 0.000000954 0.000000487 -0.000006370 0.000004287 0.000034805 0.000022041 0.000002262 0.000056463 0.000001130 -0.000001177 0.000003865 0.000006979 -0.000000664 0.000016682 0.000002952 -0.000002581 0.000000835 -0.000001978 -0.000000642 0.000001606 0.000000467 -0.000011904 0.000020089 -0.000003048 0.000005804 0.000004835 0.000000855 0.000000032 -0.000003310 -0.000006201 -0.000000304 -0.000011619 -0.000005378 0.000007714 0.000005297 0.000001786 -0.000003445 -0.000010366 -0.000003884 0.000003604 -0.000010131 -0.000002121 0.000002551 -0.000005630 0.000004749 -0.000008914 0.000004780 -0.000001473 -0.000002963 -0.000015738 0.000011332 -0.000002445 -0.000008540 326.2834999999998 AuxInfo=1/0/N:20,18,19,14,15,13,17,10,9,21,11,12,22,16,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37SSO1O1OOO1NCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s2s10;s1;s11;s12;s12;s2s5;s13s16;s14;s15;s18s19;s5;s6s7s21;s9;s9;s10;s10;s8;s13;s14;s15;s17;s18;s19;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000065940 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H15NO5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2834999999998 0 1 AuxInfo=1/0/N:20,18,19,14,15,13,17,10,9,21,11,12,22,16,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37SSO1O1OOO1NCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s2s10;s1;s11;s12;s12;s2s5;s13s16;s14;s15;s18s19;s5;s6s7s21;s9;s9;s10;s10;s8;s13;s14;s15;s17;s18;s19;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4831.inp" -scrdir="/scratch/" chk=000065940-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 000065940 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 32 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000064 0.078143 0.028437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.470750e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2129.5064055598 266 612 266 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 326.2834999999998 AuxInfo=1/0/N:20,18,19,14,15,13,17,10,9,21,11,12,22,16,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37SSO1O1OOO1NCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s2s10;s1;s11;s12;s12;s2s5;s13s16;s14;s15;s18s19;s5;s6s7s21;s9;s9;s10;s10;s8;s13;s14;s15;s17;s18;s19;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.561221 0.000000 1.632013 6.134610 0.000000 1.632859 4.365159 2.871179 0.000000 6.204890 2.710748 7.680343 6.213673 0.000000 9.064547 6.263195 10.341558 9.204048 3.555797 0.000000 7.352436 5.134598 8.657407 7.298246 2.832953 2.328542 0.000000 1.882645 3.959662 2.785025 2.843321 5.973360 9.119294 7.760264 0.000000 2.841665 3.429155 3.949772 3.006671 5.900958 9.314070 7.980256 1.483240 0.000000 4.103043 2.889020 5.263015 4.340050 5.321469 8.767887 7.775214 2.505823 1.557629 0.000000 4.320386 1.828333 5.655514 4.619628 3.900447 7.294848 6.441838 3.032166 2.573529 1.501494 0.000000 1.888280 4.337827 2.850532 2.837607 5.132430 7.525343 5.833996 2.989897 4.021893 4.807988 4.405052 0.000000 4.997909 2.646494 6.183372 5.600130 3.717219 6.734677 6.241203 3.720233 3.688040 2.608883 1.381427 4.689224 0.000000 2.833790 3.653944 4.098532 3.097072 4.072742 6.438599 4.582807 3.764937 4.401809 4.969394 4.277868 1.402971 4.606628 0.000000 2.826682 5.438896 3.097368 4.078754 5.860600 7.795329 6.301890 3.742309 5.020674 5.711784 5.268652 1.403855 5.240649 2.481655 0.000000 5.427346 1.804116 6.882581 5.595838 1.390958 4.753768 4.079411 4.864097 4.752122 4.027033 2.559722 4.613320 2.351051 3.842789 5.370844 0.000000 5.595051 2.663619 6.867852 6.104988 2.534402 5.303748 5.006698 4.709361 4.773734 3.848301 2.388840 4.822451 1.447182 4.408814 5.316331 1.384795 0.000000 4.149109 4.311804 5.228691 4.488677 3.770783 5.391453 3.557647 4.981441 5.665351 6.010806 5.059079 2.410392 5.073222 1.415052 2.851077 3.923047 4.490961 0.000000 4.141248 5.891528 4.489796 5.205796 5.644576 6.946669 5.587537 4.964523 6.155149 6.634958 5.916791 2.406525 5.654652 2.844533 1.414138 5.421010 5.382187 2.461644 0.000000 4.657630 5.401909 5.379753 5.367141 4.669748 5.698635 4.213868 5.473069 6.421338 6.758367 5.818208 2.769588 5.570931 2.449423 2.452998 4.757836 4.987331 1.415378 1.415937 0.000000 7.099560 4.054862 8.441897 7.322008 1.460733 2.385405 2.480006 6.895721 7.030439 6.405106 4.922030 5.762849 4.366263 4.784391 6.189277 2.408359 2.953994 4.093189 5.664014 4.617746 0.000000 7.728242 5.043570 9.046814 7.814297 2.405179 1.397661 1.244801 7.852826 8.040458 7.606978 6.173508 6.234779 5.763363 5.093226 6.630636 3.657205 4.398520 4.126354 5.909908 4.637905 1.522781 0.000000 3.415564 4.411673 4.204420 3.467176 6.966191 10.408307 9.060161 2.157977 1.108847 2.188797 3.507045 4.890346 4.607363 5.379499 5.831209 5.807919 5.789463 6.690647 7.056286 7.420002 8.118329 9.135126 0.000000 2.730637 3.057103 4.084146 2.317476 5.569655 8.997987 7.483984 2.109472 1.107942 2.202001 2.851884 3.851394 4.102584 3.967036 5.060961 4.599251 4.938814 5.282284 6.139549 6.226056 6.812809 7.673757 1.773883 0.000000 4.592412 3.812119 5.497190 5.107639 6.006573 9.320324 8.496913 2.768819 2.187953 1.106200 2.119702 5.312973 2.722477 5.669246 6.003284 4.641961 4.138619 6.650480 6.937848 7.218474 6.935524 8.230233 2.527180 3.107995 0.000000 4.898418 3.145370 6.091850 4.825014 5.709680 9.222134 8.253783 3.433676 2.158160 1.109742 2.168429 5.709091 3.343186 5.729875 6.714623 4.491612 4.476504 6.785241 7.630570 7.655160 6.896678 8.081929 2.434171 2.515927 1.778504 0.000000 2.336820 4.952231 2.584347 3.476505 6.925318 9.991287 8.681672 1.036564 2.135164 3.112501 3.835730 3.592692 4.379162 4.586998 4.061118 5.780700 5.468393 5.761806 5.356061 6.076388 7.770683 8.753692 2.357218 2.925467 3.048617 4.003071 0.000000 5.392993 3.703127 6.356189 6.205222 4.701359 7.472232 7.136551 3.917313 4.032874 2.926957 2.168856 5.188766 1.093076 5.346605 5.530110 3.377738 2.236301 5.807928 5.980411 6.102612 5.162929 6.594093 4.809355 4.680476 2.600268 3.711365 4.340855 0.000000 2.942978 3.095089 4.421175 2.643464 3.912582 6.604813 4.657817 3.786986 4.058646 4.645301 4.035011 2.175751 4.642725 1.093595 3.462357 3.699396 4.507668 2.195817 3.937660 3.451451 4.901149 5.212458 5.007405 3.392811 5.504710 5.233674 4.716069 5.503259 0.000000 2.928361 6.168691 2.626313 4.393337 6.817500 8.805289 7.383520 3.748861 5.167407 5.959017 5.735989 2.175886 5.706094 3.462039 1.094558 6.197522 5.987749 3.944998 2.200211 3.457679 7.148483 7.668583 5.826913 5.368114 6.097652 6.992914 3.779112 5.818748 4.347836 0.000000 6.388535 3.722813 7.546979 7.030884 2.937743 4.948412 5.071810 5.537775 5.749336 4.810018 3.408058 5.427799 2.239325 5.052085 5.685761 2.197580 1.091978 4.877740 5.531348 5.126689 2.800724 4.274018 6.750246 5.977518 4.945267 5.463761 6.208285 2.635757 5.307993 6.338828 0.000000 5.010136 4.323737 6.204948 5.084387 3.285683 4.602151 2.563682 5.770696 6.251473 6.465580 5.392739 3.408242 5.420391 2.176415 3.946547 3.811964 4.621719 1.095477 3.454713 2.185507 3.573789 3.313345 7.296793 5.755531 7.190034 7.123012 6.629458 6.264434 2.530976 5.040454 4.980444 0.000000 5.000494 6.878880 5.078729 6.177784 6.488768 7.429738 6.280745 5.750986 7.029906 7.476734 6.772484 3.404466 6.368224 3.939587 2.174056 6.277405 6.087382 3.452888 1.095119 2.183573 6.323131 6.535306 7.889088 7.108416 7.665124 8.511662 6.003240 6.556805 5.032644 2.535342 6.080747 4.358517 0.000000 5.753344 6.129205 6.434383 6.422166 4.929595 5.215899 3.946428 6.521796 7.444562 7.674544 6.623270 3.865391 6.239057 3.439758 3.442698 5.241080 5.461020 2.175890 2.177323 1.095825 4.573289 4.349590 8.464681 7.245333 8.115560 8.555411 7.119601 6.756119 4.357851 4.364043 5.416913 2.511766 2.510223 0.000000 7.973742 4.559281 9.322838 8.204757 2.125270 2.447928 3.320741 7.574484 7.607733 6.785475 5.289270 6.729094 4.611237 5.808595 7.135363 2.874209 3.187322 5.179831 6.626880 5.647215 1.104476 2.172331 8.664437 7.459150 7.237541 7.191606 8.425734 5.318880 5.879035 8.046006 2.834377 4.676464 7.226152 5.559215 0.000000 6.708487 4.281009 7.916769 7.168704 2.121582 2.911579 2.950100 6.496753 6.844147 6.277193 4.814579 5.261710 4.066366 4.479678 5.475081 2.573829 2.691062 3.715907 4.865314 3.948660 1.110555 2.144634 7.941278 6.752248 6.687650 6.923578 7.288830 4.719287 4.828375 6.383034 2.326109 3.448321 5.424634 3.885832 1.805431 0.000000 9.568863 6.983107 10.817224 9.647506 4.312359 0.995948 2.425534 9.784317 10.011452 9.563209 8.113609 7.971649 7.617750 6.839656 8.215987 5.575277 6.204196 5.701686 7.286121 5.973302 3.264487 1.973132 11.106816 9.629288 10.158571 10.017962 10.663473 8.376901 7.010744 9.247887 5.885218 4.832942 7.734126 5.378909 3.430781 3.740963 0.000000 C14H15NO5S2 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 0 326.2834999999998 AuxInfo=1/0/N:20,18,19,14,15,13,17,10,9,21,11,12,22,16,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:37SSO1O1OOO1NCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s2s10;s1;s11;s12;s12;s2s5;s13s16;s14;s15;s18s19;s5;s6s7s21;s9;s9;s10;s10;s8;s13;s14;s15;s17;s18;s19;s20;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3434606 0.1673400 0.1292276 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= 14535 NPrTT= 72895 LenC2= 12464 LenP2D= 38132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.08D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 257 257 257 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1767.12056841410 -1766.63329708380 0.487271330300 -1767.16798887806 -0.534691794263 -1766.25452702681 0.913461851251 -1767.87202566207 -1.617498635256 -1767.82592903406 0.046096628002 -1767.81293858166 0.012990452399 -1767.90543021193 -0.092491630265 -1767.90792185936 -0.002491647426 -1767.90800507462 -0.000083215261 -1767.90803410248 -0.000029027861 -1767.90803623789 -0.000002135410 -1767.90813991859 -0.000103680702 -1767.90814022663 -0.000000308044 -1767.90813998112 0.000000245509 -1767.90814066842 -0.000000687292 -1767.90814072704 -0.000000058624 -1767.90814072992 -0.000000002875 -1767.90814073081 -0.000000000897 -1767.90814073089 -0.000000000080 -1767.90814073093 -0.000000000042 -1767.90814073 21 1.761287059276e+03 -8.421299605514e+03 2.762597999947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285316. IVT= 235052 IEndB= 235052 NGot= 4160749568 MDV= 3529981201 LenX= 3529981201 LenY= 3529910004 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061362. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 4.91D+02 1.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.27D+02 2.99D+00. 111 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.02D+00 1.18D-01. 111 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 6.81D-04 2.40D-03. 95 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 9.38D-08 2.39D-05. 17 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.09D-11 3.84D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.66D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 559 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.217 33.965 186.747 1.142 9.701 174.112 484.379 49.197 328.639 -13.727 34.681 451.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2824.300S 2017-05-31T04:14:03.000+02:00 -88.29652 -88.11842 -18.84126 -18.82585 -18.79819 -18.76543 -18.76251 -14.03068 -10.06978 -9.99854 -9.99276 -9.95864 -9.94332 -9.93723 -9.93273 -9.92950 -9.92835 -9.92662 -9.92260 -9.92218 -9.91465 -9.91240 -7.88766 -7.72014 -5.90759 -5.90584 -5.90474 -5.74235 -5.73756 -5.73101 -1.04857 -1.00531 -0.97204 -0.96831 -0.87924 -0.83123 -0.80648 -0.80205 -0.73077 -0.71574 -0.70520 -0.69762 -0.67608 -0.64826 -0.62413 -0.59459 -0.57273 -0.56817 -0.54505 -0.52461 -0.50385 -0.49262 -0.48755 -0.47753 -0.46219 -0.45522 -0.44451 -0.43764 -0.43150 -0.42680 -0.41257 -0.40813 -0.40083 -0.39710 -0.39556 -0.39059 -0.37728 -0.37557 -0.36067 -0.35041 -0.34624 -0.34222 -0.33729 -0.33129 -0.32427 -0.31435 -0.30544 -0.30318 -0.28530 -0.26360 -0.26306 -0.25432 -0.24771 -0.24495 -0.23992 -0.23826 -0.22869 -0.21542 -0.18845 -0.08734 -0.08527 -0.07421 -0.05716 -0.04373 -0.01713 -0.01289 0.00069 0.00312 0.01208 0.02512 0.03088 0.06073 0.06584 0.07112 0.08392 0.09366 0.10452 0.10589 0.11061 0.11972 0.12371 0.12770 0.14019 0.14349 0.14666 0.14927 0.15657 0.16252 0.16567 0.18172 0.19138 0.19512 0.20552 0.20829 0.21200 0.22056 0.22575 0.24248 0.25334 0.25958 0.26064 0.27017 0.27266 0.28613 0.28891 0.30084 0.30665 0.31451 0.31743 0.32239 0.33361 0.33960 0.34491 0.34677 0.35334 0.35611 0.36213 0.36703 0.36863 0.37991 0.38325 0.39067 0.39508 0.40278 0.40835 0.42594 0.42919 0.43823 0.44918 0.44985 0.45477 0.45618 0.46622 0.48394 0.49141 0.50825 0.52592 0.53314 0.54127 0.54578 0.56182 0.56416 0.57505 0.58050 0.59084 0.60262 0.60517 0.61377 0.62125 0.62432 0.62724 0.64930 0.65322 0.65691 0.67696 0.69404 0.70890 0.72228 0.72492 0.73132 0.75876 0.76804 0.78534 0.79784 0.80184 0.82264 0.83631 0.84355 0.86028 0.86267 0.87377 0.88558 0.89132 0.90007 0.91901 0.92776 0.94773 0.95477 0.95988 0.98184 0.99260 1.00173 1.01471 1.03051 1.04035 1.06003 1.10270 1.11014 1.11886 1.12283 1.14336 1.15569 1.20354 1.21731 1.23082 1.30179 1.31212 1.33428 1.36021 1.36810 1.43599 1.49680 1.53058 1.57795 1.66849 1.75435 5.06235 5.09120 5.12085 5.13918 5.16892 5.25277 7.38310 7.52597 22.26660 22.33581 22.34688 22.45756 22.51683 22.53334 22.54134 22.54292 22.60421 22.61943 22.65211 22.66014 22.73807 22.76276 31.44262 41.41504 41.43212 41.44861 41.49750 41.52523 191.62533 191.80156 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 S S O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.929231 0.202314 -0.546866 -0.533327 -0.222007 -0.415122 -0.205512 -0.521120 -0.365098 -0.494303 0.051915 0.004382 -0.282236 -0.237491 -0.262320 -0.064859 -0.240118 -0.206721 -0.207987 -0.243097 -0.333422 0.189590 0.231831 0.273416 0.225895 0.221820 0.315908 0.250339 0.291834 0.284396 0.249604 0.286661 0.238359 0.236843 0.262645 0.243596 0.391027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O O O N C C C C C C C C C C C C C C 0.929231 0.202314 -0.546866 -0.533327 -0.222007 -0.024095 -0.205512 -0.205212 0.140149 -0.046588 0.051915 0.004382 -0.031897 0.054343 0.022076 -0.064859 0.009486 0.079940 0.030373 -0.006254 0.172818 0.189590 0.00000 2.09789312e+00 -5.78219718e-01 2.05475939e+00 2.59216775e+02 3.39653060e+01 1.86746718e+02 1.14158245e+00 9.70055265e+00 1.74112265e+02 -4.7347 -3.3277 0.0010 0.0013 0.0018 4.7774 17.7112 20.1553 32.2440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3736 19.9551 32.2356 36.8705 42.6116 48.3224 69.4909 81.4889 101.1508 103.5238 126.7682 142.0999 162.1855 213.7608 219.0661 228.5037 246.3298 256.6115 270.8459 287.6760 321.3553 342.9175 361.7717 396.6167 409.3382 440.7351 455.1905 465.2375 486.4628 506.1628 526.5482 541.9673 566.5189 574.6727 601.0965 610.4231 654.4691 662.2845 692.0890 698.3891 724.1911 742.4841 768.1009 770.6223 796.9228 845.1693 858.8698 874.1360 880.5449 911.7565 937.8114 938.5879 975.1177 977.5026 988.6845 991.5415 1006.2414 1007.4976 1016.4672 1045.6663 1049.9075 1053.5419 1073.3026 1079.7433 1141.6412 1171.5896 1173.3733 1188.4604 1198.5692 1200.5035 1223.8907 1236.7156 1275.1729 1301.1069 1307.2729 1334.9473 1342.1409 1365.4366 1378.8895 1383.4719 1437.2275 1445.6124 1452.0232 1454.7753 1475.8539 1534.1123 1576.1890 1584.2894 1603.5003 1684.6984 2964.7416 2966.4394 2977.1668 3025.9790 3046.3632 3057.9072 3133.0899 3147.2540 3156.8409 3166.9972 3168.9269 3176.7356 3187.9983 3389.0508 3518.1430 5.9188 6.1428 8.8129 8.7576 7.1511 8.2217 4.4515 4.5970 5.7337 4.4349 4.1980 5.8678 7.4027 5.5499 6.5878 4.1898 8.4892 5.1636 4.2347 3.9286 4.7346 4.8145 5.3745 7.0307 2.8906 3.9959 5.3439 6.7025 5.6812 4.4206 2.5622 3.2086 2.9373 4.0141 6.4648 4.1920 6.0030 1.6552 2.4967 4.6792 5.3583 1.8788 1.3538 1.3096 14.3435 1.6390 1.2358 1.9432 3.9806 2.3789 1.8244 2.6791 4.7594 6.1205 1.4048 2.0146 3.3449 2.4550 1.4779 3.4284 2.1703 1.5808 2.0494 1.5635 2.0515 1.9319 1.6035 1.1123 1.1744 1.4844 1.2070 1.3178 1.6424 1.5163 1.3034 1.7211 1.3497 1.2693 1.7077 7.9274 2.2306 1.0968 1.0895 1.9811 1.0710 7.5701 5.6803 6.7098 6.9198 9.2933 1.0600 1.0613 1.0622 1.1022 1.0981 1.0988 1.0863 1.0899 1.0941 1.0915 1.0977 1.0978 1.0989 1.0755 1.0641 0.0011 0.0014 0.0054 0.0070 0.0077 0.0113 0.0127 0.0180 0.0346 0.0280 0.0397 0.0698 0.1147 0.1494 0.1863 0.1289 0.3035 0.2003 0.1830 0.1916 0.2881 0.3336 0.4144 0.6516 0.2854 0.4573 0.6524 0.8547 0.7921 0.6673 0.4185 0.5553 0.5554 0.7810 1.3762 0.9203 1.5150 0.4277 0.7046 1.3447 1.6557 0.6102 0.4706 0.4582 5.3671 0.6898 0.5371 0.8748 1.8184 1.1652 0.9454 1.3906 2.6664 3.4456 0.8091 1.1670 1.9955 1.4682 0.8997 2.2087 1.4095 1.0338 1.3910 1.0740 1.5754 1.5624 1.3008 0.9256 0.9940 1.2605 1.0652 1.1875 1.5735 1.5124 1.3124 1.8071 1.4324 1.3943 1.9130 8.9396 2.7148 1.3505 1.3534 2.4704 1.3744 10.4971 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