Gaussian 09 GINC-KIMIK2021 CBGUSER 000005698 EM64L-G09RevD.01 14-Apr-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 351.10216099999985 1 1 AuxInfo=1/0/N:19,21,18,22,17,16,20,23,15,24,12,13,14,11,4,3,6,7,8,9,10,5,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,17.1,18.1,21.1,24.4/rA:38P4OOOOO1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;;;;;s2s11;s3s15;s4s16;s2s17;s5s18;s11s13;s11s12;s12s20;s6s14s22;s7s13s14;s15;s16;s17;s18;s19;s19;s21;s3;s4;s12;s13;s14;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29141.inp" -scrdir="/scratch/" chk=000005698.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005698 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 31 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 3 4 4 5 6 7 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 5 8 9 10 15 18 16 32 17 33 19 23 24 37 38 15 20 21 21 22 34 20 24 35 23 24 36 16 25 17 26 18 27 19 28 29 30 22 31 23 1.6192 1.6172 1.6171 1.5007 1.4408 1.4455 1.4126 0.9723 1.4276 0.9725 1.4168 1.2296 1.2315 0.9809 0.9808 1.4618 1.37 1.3418 1.3402 1.3774 1.0163 1.4399 1.3931 1.0146 1.4171 1.4204 1.0167 1.5185 1.0969 1.5146 1.0964 1.5246 1.0938 1.5223 1.0959 1.0944 1.0943 1.3681 1.0776 1.4224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 5 8 8 9 15 16 17 1 1 1 15 15 20 21 21 22 20 20 24 23 23 24 2 2 2 11 11 16 3 3 3 15 15 17 4 4 4 16 16 18 2 2 2 17 17 19 5 5 5 18 18 29 11 11 13 11 11 12 12 12 20 6 6 14 7 7 13 1 1 1 1 1 1 2 3 4 5 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 9 10 9 10 10 18 32 33 19 37 38 20 21 21 22 34 34 24 35 35 24 36 36 11 16 25 16 25 25 15 17 26 17 26 26 16 18 27 18 27 27 17 19 28 19 28 28 18 29 30 29 30 30 13 22 22 12 31 31 20 23 23 14 22 22 13 14 14 103.7259 102.9156 114.9747 103.2956 115.3114 114.984 108.9709 107.6253 107.3315 118.4933 118.9346 118.9379 126.3518 125.3461 108.302 109.5249 125.0518 125.4233 119.7552 119.8123 120.4325 130.1641 114.9436 114.8923 110.9893 106.0642 107.299 112.5532 108.1007 111.7272 111.8225 113.1826 108.7804 101.7936 110.9962 110.1559 109.4781 108.8334 107.8579 102.196 113.449 114.8393 106.3244 108.3874 106.6338 112.9695 112.3509 109.8408 108.6755 108.5218 109.6 110.7603 110.1384 109.1171 130.9474 108.2408 120.8118 108.1466 126.553 125.3 105.7856 129.4652 124.7492 121.6988 128.2423 110.0589 123.0605 122.4786 114.4609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 8 9 10 5 9 10 5 8 10 18 18 18 15 15 15 32 32 32 33 33 33 1 1 1 20 20 20 21 21 21 15 15 21 21 15 15 20 20 22 22 34 34 21 21 34 34 24 24 35 35 20 20 35 35 24 24 36 36 23 23 36 36 2 2 2 11 11 11 25 25 25 3 3 3 15 15 15 26 26 26 4 4 4 16 16 16 27 27 27 2 2 2 17 17 17 28 28 28 11 11 13 13 12 12 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 5 5 5 8 8 8 9 9 9 15 15 15 18 18 18 16 16 16 17 17 17 19 19 19 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 24 24 24 24 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 37 37 37 38 38 38 11 16 25 17 19 28 15 17 26 16 18 27 18 29 30 2 16 25 2 16 25 13 22 13 22 12 31 12 31 11 31 11 31 20 23 20 23 11 22 11 22 7 14 7 14 6 22 6 22 7 13 7 13 3 17 26 3 17 26 3 17 26 4 18 27 4 18 27 4 18 27 2 19 28 2 19 28 2 19 28 5 29 30 5 29 30 5 29 30 12 23 12 23 6 14 6 14 53.1804 -54.2107 179.998 175.3374 -77.5564 48.7318 -173.8432 78.4389 -48.0578 -138.4275 -15.8823 103.6665 -8.4174 113.3094 -128.4875 61.7897 176.0562 -61.1551 -176.962 -66.0218 59.1614 179.9977 -59.4825 59.5909 -147.9067 93.3914 -30.4889 32.071 -86.6309 149.4888 0.0046 179.9935 -179.9763 0.0126 -179.9897 0.2477 -0.0086 -179.7712 0.0014 179.7677 -179.9403 -0.174 0.0063 179.988 179.9477 -0.0706 179.9873 -0.0004 -0.1008 179.9115 -179.9727 0.0166 0.1159 -179.8948 -179.9052 0.0291 0.0562 179.9905 179.9553 -0.0341 -0.0061 -179.9955 154.6847 33.5668 -83.638 -83.7678 155.1143 37.9095 38.0784 -83.0395 159.7557 -42.2833 -157.5457 78.2453 77.8835 -37.379 -161.5879 -164.306 80.4316 -43.7774 -86.6559 154.5846 29.6352 29.0761 -89.6833 145.3673 152.3521 33.5926 -91.3568 61.9771 -57.1489 -177.9498 179.5319 60.4058 -60.395 -54.1672 -173.2933 65.9059 -0.0114 -179.9943 179.9788 -0.0041 -0.058 -179.9869 179.9206 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79946 LenC2= 12735 LenP2D= 39756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.30D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00403 0.00619 0.00795 0.00929 0.01096 0.01255 0.01445 0.01510 0.01560 0.01684 0.01694 0.01860 0.01964 0.02054 0.02218 0.02261 0.02597 0.02767 0.03042 0.03402 0.03548 0.03655 0.04242 0.04618 0.04659 0.05216 0.05576 0.05665 0.06256 0.06409 0.06922 0.07014 0.07526 0.07879 0.08169 0.09014 0.10776 0.11545 0.11744 0.12463 0.13425 0.13716 0.14707 0.15510 0.15889 0.16011 0.16019 0.16239 0.16415 0.16793 0.17590 0.18447 0.19068 0.19734 0.20538 0.21221 0.21800 0.23338 0.23505 0.23555 0.24585 0.24833 0.25017 0.25401 0.26886 0.28256 0.28872 0.30361 0.32202 0.33861 0.34003 0.34127 0.34182 0.34385 0.34437 0.34554 0.35698 0.36387 0.37088 0.38502 0.38966 0.39457 0.41624 0.41913 0.42230 0.42567 0.43621 0.44541 0.44886 0.44979 0.45453 0.45671 0.46289 0.47193 0.47379 0.50105 0.51171 0.51246 0.52505 0.53838 0.54587 0.55958 0.61562 0.71039 0.90397 0.90865 0.99946 RFO step: Lambda=-1.42711621D-06. 1 2 3 0.00157807 0.00000703 0.00000000 0.00000209 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.25049 3.27380 3.26395 2.97655 2.72382 2.84320 2.73485 1.89039 2.76718 1.86686 2.79224 2.37395 2.35530 1.87379 1.87392 2.81346 2.65274 2.60545 2.56435 2.64429 1.93412 2.58852 2.70219 1.97143 2.69362 2.68822 1.94162 2.94426 2.09591 2.93797 2.08357 2.93415 2.08974 2.89904 2.08418 2.08832 2.08706 2.63329 2.07625 2.75705 1.84709 1.79335 2.00353 1.67853 2.02312 2.07496 1.90241 1.87247 1.96651 2.16539 2.00256 1.99106 2.18375 2.19526 1.90069 1.92074 2.19332 2.16911 2.08625 2.12177 2.07001 2.26413 2.02594 1.99301 1.88040 1.87015 1.94366 1.96745 1.88253 1.92018 1.95194 1.98273 1.88500 1.76784 1.93611 1.93960 1.79559 1.97536 1.94484 1.80883 1.96102 1.96694 1.85039 1.89923 1.85823 1.97033 1.95265 1.92718 1.91306 1.92397 1.82739 1.95543 1.92012 1.91966 2.25698 1.86798 2.15818 1.87446 2.18099 2.22710 1.86089 2.28571 2.13658 2.16117 2.20139 1.92062 2.13064 2.15224 2.00030 1.65423 -0.09628 -2.37481 1.48701 -2.96088 -0.75559 -2.28186 2.11976 -0.04753 -2.46430 -0.34288 1.75777 -0.05014 2.07384 -2.13207 -1.55895 0.42911 2.58906 2.86486 -1.47816 0.76010 -1.85193 0.30826 2.37216 3.03804 0.97833 -1.14506 -0.20333 -2.26304 1.89676 -0.10154 3.05008 3.12558 -0.00599 -3.05180 0.12584 0.00356 -3.10198 0.00025 3.10455 -3.13530 -0.03100 -0.00395 3.13950 3.13171 -0.00802 3.13737 -0.01574 -0.11461 3.01546 3.13659 -0.00090 0.10211 -3.03538 3.12235 -0.02398 -0.00302 3.13383 -3.11481 0.02263 0.01081 -3.13493 2.70733 0.58986 -1.47016 -1.51012 2.65559 0.59557 0.59180 -1.52567 2.69749 -0.63199 -2.69318 1.46163 1.46376 -0.59743 -2.72580 -2.76193 1.46006 -0.66831 -1.51435 2.69109 0.50442 0.41766 -1.66009 2.43643 2.54208 0.46433 -1.72234 1.01411 -1.12753 3.01450 3.06331 0.92167 -1.21948 -1.01949 3.12206 0.98091 0.00597 -3.13729 -3.12630 0.01363 -0.00196 -3.13868 -3.14145 0.00502 -0.00022 -0.00016 -0.00001 0.00032 0.00006 0.00021 0.00007 0.00000 0.00024 0.00000 -0.00015 0.00002 -0.00004 0.00001 0.00003 -0.00012 -0.00002 -0.00003 -0.00005 -0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00003 -0.00004 -0.00001 -0.00007 -0.00002 -0.00008 0.00000 -0.00012 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00010 -0.00004 0.00005 -0.00008 0.00004 0.00004 -0.00015 0.00011 -0.00009 0.00013 -0.00005 0.00018 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00007 0.00003 -0.00006 -0.00011 0.00003 0.00003 -0.00006 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 0.00006 -0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00008 -0.00001 -0.00003 -0.00008 0.00008 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00017 0.00014 0.00004 0.00001 -0.00005 0.00004 -0.00005 -0.00009 0.00001 0.00009 0.00002 0.00004 0.00001 0.00007 0.00002 -0.00003 -0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 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0.00031 0.00004 -0.00001 0.00036 0.00009 0.00004 0.00042 0.00015 0.00010 -0.00009 0.00020 -0.00001 -0.00006 0.00023 0.00003 0.00000 0.00029 0.00009 -0.00092 -0.00043 -0.00077 -0.00039 0.00010 -0.00024 -0.00017 0.00032 -0.00002 -0.00068 -0.00039 -0.00071 -0.00060 -0.00031 -0.00063 -0.00030 -0.00001 -0.00033 0.00011 0.00026 0.00036 0.00050 0.00139 -0.00083 0.00120 -0.00101 -0.00054 -0.00047 -0.00066 0.00043 0.00024 0.00047 0.00016 -0.00001 0.00087 0.00005 -0.00026 0.00005 -0.00002 -0.00002 0.00000 -0.00043 0.00010 -0.00006 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00015 -0.00008 0.00002 0.00000 -0.00022 -0.00004 -0.00028 0.00001 -0.00019 -0.00008 -0.00003 0.00001 -0.00010 0.00001 -0.00009 -0.00037 -0.00001 -0.00040 -0.00018 0.00067 -0.00017 -0.00046 0.00037 -0.00015 -0.00017 -0.00043 -0.00029 0.00008 0.00018 0.00016 -0.00005 -0.00001 -0.00004 -0.00011 0.00016 -0.00005 -0.00045 0.00040 0.00007 -0.00006 -0.00001 0.00007 0.00003 -0.00056 0.00008 0.00022 0.00013 -0.00034 0.00023 0.00009 0.00031 -0.00012 -0.00019 0.00025 -0.00041 -0.00043 0.00033 0.00026 0.00009 0.00007 -0.00079 -0.00007 0.00095 -0.00006 -0.00018 -0.00150 0.00055 0.00095 -0.00007 0.00018 -0.00005 -0.00008 -0.00006 0.00014 0.00003 0.00008 -0.00011 0.00008 0.00006 -0.00013 -0.00003 -0.00002 0.00006 0.00007 0.00000 -0.00008 0.00419 0.00455 0.00374 -0.00194 -0.00226 -0.00215 -0.00373 -0.00322 -0.00271 -0.00051 -0.00036 -0.00050 0.00102 0.00176 0.00109 -0.00092 -0.00059 -0.00061 -0.00252 -0.00217 -0.00275 -0.00453 -0.00527 -0.00452 0.00019 0.00006 -0.00032 0.00163 0.00149 0.00112 0.00021 0.00052 -0.00102 -0.00071 -0.00070 -0.00098 0.00055 0.00027 -0.00019 0.00011 -0.00002 0.00028 -0.00025 -0.00029 -0.00042 -0.00046 0.00032 -0.00004 -0.00075 -0.00111 -0.00073 0.00004 0.00037 0.00114 -0.00175 0.00174 -0.00195 0.00154 -0.00026 -0.00104 -0.00007 -0.00085 -0.00008 -0.00038 -0.00028 0.00007 -0.00023 -0.00013 0.00050 0.00020 0.00030 0.00079 0.00101 0.00055 0.00069 0.00091 0.00045 0.00064 0.00086 0.00040 -0.00154 -0.00115 -0.00161 -0.00125 -0.00085 -0.00132 -0.00068 -0.00028 -0.00075 -0.00105 -0.00065 -0.00066 -0.00091 -0.00051 -0.00052 -0.00041 0.00000 -0.00001 0.00057 0.00061 0.00086 0.00091 0.00207 -0.00152 0.00202 -0.00157 3.24995 3.27333 3.26329 2.97698 2.72407 2.84367 2.73502 1.89037 2.76804 1.86691 2.79198 2.37400 2.35528 1.87377 1.87392 2.81303 2.65284 2.60539 2.56431 2.64426 1.93411 2.58855 2.70221 1.97158 2.69353 2.68824 1.94161 2.94405 2.09588 2.93768 2.08358 2.93396 2.08966 2.89901 2.08418 2.08821 2.08707 2.63320 2.07587 2.75704 1.84669 1.79317 2.00419 1.67835 2.02266 2.07533 1.90227 1.87230 1.96608 2.16510 2.00265 1.99124 2.18390 2.19521 1.90068 1.92069 2.19321 2.16927 2.08621 2.12132 2.07041 2.26421 2.02588 1.99300 1.88047 1.87018 1.94310 1.96753 1.88275 1.92031 1.95160 1.98297 1.88510 1.76816 1.93598 1.93942 1.79583 1.97496 1.94441 1.80916 1.96128 1.96703 1.85046 1.89844 1.85817 1.97127 1.95259 1.92701 1.91156 1.92452 1.82834 1.95535 1.92030 1.91961 2.25690 1.86792 2.15832 1.87449 2.18108 2.22699 1.86097 2.28576 2.13645 2.16113 2.20137 1.92068 2.13070 2.15225 2.00022 1.65842 -0.09173 -2.37107 1.48507 -2.96314 -0.75774 -2.28558 2.11654 -0.05024 -2.46481 -0.34323 1.75727 -0.04911 2.07560 -2.13097 -1.55986 0.42852 2.58845 2.86235 -1.48033 0.75735 -1.85646 0.30299 2.36764 3.03823 0.97839 -1.14538 -0.20170 -2.26154 1.89788 -0.10132 3.05061 3.12456 -0.00669 -3.05250 0.12486 0.00412 -3.10171 0.00006 3.10467 -3.13532 -0.03072 -0.00420 3.13921 3.13129 -0.00849 3.13769 -0.01578 -0.11537 3.01435 3.13587 -0.00086 0.10248 -3.03424 3.12060 -0.02224 -0.00497 3.13537 -3.11507 0.02159 0.01075 -3.13578 2.70725 0.58948 -1.47044 -1.51005 2.65537 0.59544 0.59231 -1.52546 2.69780 -0.63120 -2.69217 1.46218 1.46445 -0.59652 -2.72535 -2.76129 1.46092 -0.66791 -1.51589 2.68994 0.50281 0.41641 -1.66094 2.43511 2.54140 0.46405 -1.72309 1.01305 -1.12818 3.01385 3.06239 0.92116 -1.22000 -1.01989 3.12206 0.98090 0.00654 -3.13667 -3.12544 0.01453 0.00010 -3.14020 -3.13943 0.00345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000057 0.008108 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.363253e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 3 4 4 5 6 7 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 5 8 9 10 15 18 16 32 17 33 19 23 24 37 38 15 20 21 21 22 34 20 24 35 23 24 36 16 25 17 26 18 27 19 28 29 30 22 31 23 1.7201 1.7324 1.7272 1.5751 1.4414 1.5046 1.4472 1.0004 1.4643 0.9879 1.4776 1.2562 1.2464 0.9916 0.9916 1.4888 1.4038 1.3787 1.357 1.3993 1.0235 1.3698 1.4299 1.0432 1.4254 1.4225 1.0275 1.558 1.1091 1.5547 1.1026 1.5527 1.1058 1.5341 1.1029 1.1051 1.1044 1.3935 1.0987 1.459 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 5 8 8 9 15 16 17 1 1 1 15 15 20 21 21 22 20 20 24 23 23 24 2 2 2 11 11 16 3 3 3 15 15 17 4 4 4 16 16 18 2 2 2 17 17 19 5 5 5 18 18 29 11 11 13 11 11 12 12 12 20 6 6 14 7 7 13 1 1 1 1 1 1 2 3 4 5 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 9 10 9 10 10 18 32 33 19 37 38 20 21 21 22 34 34 24 35 35 24 36 36 11 16 25 16 25 25 15 17 26 17 26 26 16 18 27 18 27 27 17 19 28 19 28 28 18 29 30 29 30 30 13 22 22 12 31 31 20 23 23 14 22 22 13 14 14 105.8305 102.7513 114.7936 96.1725 115.9163 118.8863 109.0001 107.2848 112.6727 124.0678 114.7385 114.0792 125.1194 125.7791 108.9015 110.0501 125.6681 124.2809 119.5336 121.5685 118.603 129.7253 116.0778 114.1913 107.7392 107.1514 111.3634 112.7264 107.8611 110.0182 111.8377 113.6023 108.0027 101.2899 110.9307 111.1311 102.8795 113.18 111.4312 103.6382 112.3583 112.6972 106.0197 108.8179 106.4689 112.8915 111.8788 110.4195 109.6103 110.2356 104.7015 112.0376 110.0149 109.9883 129.3156 107.0274 123.6544 107.3984 124.9616 127.6033 106.6214 130.9613 122.4173 123.8257 126.1303 110.0434 122.0765 123.3145 114.6086 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 9 10 5 9 10 5 8 10 18 18 18 15 15 15 32 32 32 33 33 33 1 1 1 20 20 20 21 21 21 15 15 21 21 15 15 20 20 22 22 34 34 21 21 34 34 24 24 35 35 20 20 35 35 24 24 36 36 23 23 36 36 2 2 2 11 11 11 25 25 25 3 3 3 15 15 15 26 26 26 4 4 4 16 16 16 27 27 27 2 2 2 17 17 17 28 28 28 11 11 13 13 12 12 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 5 5 5 8 8 8 9 9 9 15 15 15 18 18 18 16 16 16 17 17 17 19 19 19 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 23 23 23 23 24 24 24 24 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 19 19 19 37 37 37 38 38 38 11 16 25 17 19 28 15 17 26 16 18 27 18 29 30 2 16 25 2 16 25 13 22 13 22 12 31 12 31 11 31 11 31 20 23 20 23 11 22 11 22 7 14 7 14 6 22 6 22 7 13 7 13 3 17 26 3 17 26 3 17 26 4 18 27 4 18 27 4 18 27 2 19 28 2 19 28 2 19 28 5 29 30 5 29 30 5 29 30 12 23 12 23 6 14 6 94.7805 -5.5167 -136.0667 85.1997 -169.6458 -43.292 -130.7408 121.4532 -2.7231 -141.1939 -19.6453 100.7127 -2.8728 118.8223 -122.1585 -89.3211 24.5861 148.3422 164.1447 -84.6923 43.5506 -106.108 17.662 135.915 174.067 56.0542 -65.6071 -11.6498 -129.6626 108.6762 -5.8176 174.757 179.0824 -0.3429 -174.8554 7.21 0.2041 -177.7305 0.0144 177.8779 -179.6397 -1.7763 -0.2262 179.8803 179.4337 -0.4597 179.758 -0.902 -6.5668 172.7731 179.7135 -0.0518 5.8507 -173.9146 178.8975 -1.3741 -0.1733 179.5552 -178.4655 1.2965 0.6195 -179.6184 155.1188 33.7966 -84.234 -86.5236 152.1542 34.1235 33.9079 -87.4143 154.555 -36.2103 -154.3079 83.7454 83.8674 -34.2301 -156.1768 -158.2471 83.6554 -38.2913 -86.7656 154.1881 28.9013 23.93 -95.1163 139.5969 145.6503 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.10216099999985 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AuxInfo=1/0/N:19,21,18,22,17,16,20,23,15,24,12,13,14,11,4,3,6,7,8,9,10,5,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,17.1,18.1,21.1,24.4/rA:38P4OOOOO1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;;;;;s2s11;s3s15;s4s16;s2s17;s5s18;s11s13;s11s12;s12s20;s6s14s22;s7s13s14;s15;s16;s17;s18;s19;s19;s21;s3;s4;s12;s13;s14;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.512441 0.000000 6.638850 3.662804 0.000000 6.233953 3.187011 2.606888 0.000000 1.720084 2.863149 5.901646 4.955906 0.000000 7.929781 6.953232 6.842271 8.827055 8.730205 0.000000 9.258411 6.804535 4.266606 6.774454 9.193201 4.716539 0.000000 1.732420 3.117380 6.503656 6.242626 2.754226 7.035680 8.724780 0.000000 1.727208 3.548990 5.871826 6.116981 2.693219 6.764770 8.057260 2.574488 0.000000 1.575124 5.043393 8.176432 7.651892 2.777055 9.069355 10.743800 2.804916 2.844772 0.000000 4.666356 2.366824 3.256355 4.395318 4.717993 4.668804 4.838180 3.945100 3.923824 6.195969 0.000000 4.994409 4.088959 5.299320 6.584438 5.742005 3.117268 5.457637 3.984947 4.123357 6.253672 2.204823 0.000000 7.002260 4.505512 2.789717 5.075147 6.933186 4.191911 2.343303 6.426948 5.945718 8.518749 2.506691 3.559808 0.000000 8.257084 6.417068 5.152501 7.462090 8.610680 2.367168 2.350466 7.529047 7.027436 9.627371 4.083174 3.734533 2.400514 0.000000 4.651531 1.441385 2.489864 2.947086 4.160194 6.108059 5.396847 4.158647 4.221550 6.223970 1.488818 3.646914 3.134255 5.212263 0.000000 5.209610 2.414456 1.447221 2.361414 4.471414 6.737815 5.178147 5.189266 4.526090 6.739129 2.536997 4.643791 3.219732 5.486177 1.558038 0.000000 5.057315 2.442110 2.512626 1.464327 3.858886 8.186375 6.645336 5.299787 4.779108 6.477267 3.722160 5.810367 4.746035 7.031718 2.406871 1.554705 0.000000 3.741558 1.504556 3.727360 2.518927 2.461361 8.182581 7.511266 3.972321 3.881493 5.133949 3.586925 5.413301 5.349663 7.448568 2.398619 2.442605 1.552686 0.000000 2.826555 2.471072 4.707103 3.829461 1.477590 8.495193 8.269036 3.706595 2.968236 4.044387 4.254056 5.697434 6.120761 8.006497 3.459546 3.315307 2.572436 1.534104 0.000000 5.886845 3.717816 3.330372 5.156049 6.033579 3.671965 3.565043 5.179282 4.890453 7.372671 1.403770 2.239495 1.369785 2.699433 2.567446 3.152918 4.606704 4.807836 5.454964 0.000000 4.004289 2.757382 4.604857 5.467226 4.519319 4.406847 5.821666 3.007199 3.363738 5.409883 1.378745 1.356993 3.602495 4.553062 2.552996 3.709434 4.669372 4.114704 4.474347 2.263945 0.000000 6.056902 4.567390 4.707654 6.464543 6.572677 2.422407 4.094426 5.199787 4.996974 7.405584 2.248995 1.399299 2.435920 2.363440 3.689139 4.419006 5.816119 5.789995 6.234302 1.393480 2.258643 0.000000 7.393818 6.000184 5.602229 7.643870 7.982834 1.256238 3.698432 6.556670 6.218957 8.672660 3.649043 2.600629 2.936183 1.425400 5.021428 5.576008 7.057938 7.177379 7.601823 2.500024 3.688565 1.458968 0.000000 8.196071 5.907235 3.970984 6.397949 8.263242 3.711296 1.246371 7.586497 7.013071 9.663127 3.770339 4.213912 1.429937 1.422547 4.555951 4.577894 6.110682 6.765396 7.465902 2.419102 4.640602 2.848199 2.578224 0.000000 5.534006 2.114814 2.587990 2.851879 4.962608 6.395516 5.330992 4.839078 5.264965 7.085776 2.111782 4.147463 3.229009 5.344635 1.109110 2.200154 2.879930 3.015015 4.317978 2.895350 3.172614 4.054567 5.284042 4.593899 0.000000 4.953607 2.884875 2.072788 3.318801 4.427623 6.404865 5.140696 5.141801 3.959320 6.427421 2.644069 4.435654 3.258942 5.272675 2.206927 1.102577 2.206517 2.892403 3.255376 3.111869 3.645048 4.211328 5.302683 4.491531 3.085607 0.000000 5.377836 3.361892 3.006022 2.133188 4.108060 8.809114 7.100487 5.927292 5.000362 6.679007 4.547317 6.540579 5.374320 7.608086 3.382225 2.224411 1.105845 2.226835 2.663887 5.329738 5.455442 6.512221 7.690502 6.656711 3.941844 2.466370 0.000000 4.168653 2.102600 4.448021 2.626635 2.707362 9.029831 8.326511 4.309130 4.683198 5.412738 4.389318 6.184009 6.178717 8.313607 3.120657 3.333970 2.214384 1.102900 2.179560 5.648203 4.844053 6.626277 8.034040 7.607844 3.437077 3.937165 2.849114 0.000000 2.874233 2.784021 4.483354 4.228726 2.129332 7.852178 7.713713 3.837471 2.366776 4.122895 3.949046 5.241477 5.645435 7.383942 3.440994 3.102591 2.800056 2.201573 1.105090 4.991858 4.169572 5.697838 6.985394 6.902956 4.454467 2.683918 2.753054 3.111296 0.000000 3.572722 3.432861 5.240022 4.038322 2.057017 9.527163 9.025032 4.655848 3.822549 4.505254 5.277974 6.785340 6.973699 8.937917 4.361610 3.966878 2.903782 2.175553 1.104426 6.428453 5.572214 7.270079 8.610653 8.311276 5.136658 3.920684 2.641307 2.495528 1.809800 0.000000 3.108064 2.516062 5.209379 5.591392 3.757154 5.323077 6.886024 1.922195 2.868380 4.468382 2.200947 2.206374 4.621528 5.645468 2.898123 4.105725 4.734887 3.834941 4.030925 3.321305 1.098704 3.325389 4.721835 5.722096 3.553681 4.077557 5.507068 4.438337 3.888385 5.129307 0.000000 7.081467 3.907302 1.000351 2.002855 6.148847 7.691821 4.910841 6.936997 6.510902 8.606403 3.932354 6.061110 3.590864 5.966158 2.893476 1.988832 2.463635 3.784209 4.941456 4.136530 5.264549 5.529432 6.446100 4.734151 2.711354 2.839917 2.982066 4.288382 4.918157 5.349869 5.769043 0.000000 6.667285 3.884780 3.483045 0.987901 5.220820 9.806564 7.669548 6.809864 6.697103 7.985928 5.334942 7.505887 6.045812 8.437711 3.869233 3.254131 2.058018 2.942946 4.114027 6.137259 6.343503 7.436331 8.626848 7.349527 3.771905 4.113453 2.364160 2.773073 4.650449 4.071342 6.369772 2.791740 0.000000 5.187976 4.863631 6.316055 7.535514 6.189720 3.036936 6.229435 4.106135 4.383500 6.258250 3.195063 1.023495 4.498813 4.271163 4.594805 5.615065 6.719156 6.192067 6.336262 3.223994 2.123357 2.149168 2.943376 4.985874 5.092777 5.350565 7.425336 6.925796 5.872562 7.426774 2.624621 7.080008 8.436926 0.000000 7.120910 4.341623 1.857186 4.280867 6.800298 5.230677 2.596990 6.686463 6.139576 8.669177 2.814528 4.345104 1.043238 3.350626 2.920577 2.638026 4.094377 4.945170 5.824864 2.112080 4.107579 3.377489 3.975443 2.135742 2.933297 2.855484 4.675939 5.736875 5.422535 6.568663 5.012912 2.622357 5.221146 5.333378 0.000000 9.220540 7.443412 5.999112 8.383158 9.614729 2.579198 2.530307 8.494183 7.945378 10.557606 5.110330 4.623215 3.309728 1.027459 6.224942 6.436699 7.988009 8.458097 8.999824 3.726130 5.535652 3.303103 2.091658 2.068139 6.320151 6.197332 8.525947 9.327205 8.344626 9.916414 6.619891 6.791187 9.350151 5.035013 4.175210 0.000000 2.328564 3.669884 7.213178 6.715069 3.185385 7.696170 9.481578 0.991567 3.499369 3.000416 4.678161 4.673755 7.175908 8.268102 4.796205 5.924250 5.908697 4.489359 4.317635 5.927009 3.735044 5.925267 7.266779 8.341244 5.325490 5.991881 6.580646 4.601944 4.627457 5.175694 2.640774 7.558637 7.216001 4.711616 7.426735 9.227244 0.000000 2.316074 4.531411 6.611838 6.999082 3.453133 6.950750 8.521267 3.284359 0.991636 2.931721 4.695903 4.590697 6.537211 7.387225 5.122012 5.319577 5.616855 4.803035 3.755081 5.502379 4.067587 5.450234 6.532693 7.483449 6.181769 4.620922 5.720530 5.611563 3.049416 4.470178 3.642710 7.306320 7.564036 4.700202 6.789944 8.241825 4.147669 0.000000 0.3262981 0.1478157 0.1085787 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= 264 264 264 264 264 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 15576 NPrTT= 79946 LenC2= 13175 LenP2D= 41207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.43D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1624.10955642921 -1621.68979638743 2.419760041777 -1623.53574593165 -1.845949544216 -1624.75397661243 -1.218230680782 -1624.71759716959 0.036379442846 -1624.81840696531 -0.100809795728 -1624.85598721560 -0.037580250286 -1624.85682067501 -0.000833459414 -1624.85713111208 -0.000310437066 -1624.85715554512 -0.000024433045 -1624.85716202160 -0.000006476474 -1624.85726069969 -0.000098678088 -1624.85726026168 0.000000438006 -1624.85726114184 -0.000000880162 -1624.85726122925 -0.000000087408 -1624.85726127837 -0.000000049123 -1624.85726127959 -0.000000001211 -1624.85726127984 -0.000000000252 -1624.85726127987 -0.000000000030 -1624.85726127989 -0.000000000020 -1624.85726128 20 1.620586604720e+03 -8.575357644193e+03 2.940103887962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.54143108e-01 7.70129204e-01 -2.31154341e+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 38 15 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014985707 0.005363056 0.015306000 -0.022503031 0.025268169 0.013990182 -0.004887971 -0.024005067 -0.001458283 -0.023744040 -0.008322641 0.006904425 -0.019298858 -0.014038382 0.023818418 -0.004656802 0.037680797 -0.008282174 -0.013668406 -0.016486797 0.003374661 -0.040463808 0.021712674 -0.044234997 0.032735492 -0.036425388 -0.028728612 0.025726591 0.050161780 0.057512735 0.009944755 -0.016954506 0.008752227 0.003229761 0.015200267 -0.003769343 0.060650566 0.029089954 -0.008562416 0.006091868 -0.004297749 0.000479637 0.009445644 -0.005816518 0.018685167 -0.001585591 -0.003864954 -0.008281675 0.011709214 -0.008830732 -0.004568575 0.027725416 0.008097824 -0.009148484 -0.010299974 -0.022778674 -0.011830919 -0.054212447 -0.047735134 0.012528332 0.020694032 0.021984477 -0.006473808 0.012989282 0.009565719 -0.002792618 -0.023459201 -0.024239980 0.006088669 -0.012729321 0.017345250 -0.002652838 -0.008403813 -0.006636015 -0.000484436 0.007569547 0.010275677 -0.002995803 0.005430093 0.006399182 -0.009939700 0.003524939 -0.002430313 0.002780080 -0.005305126 0.001600729 -0.009788663 0.005342104 -0.005813241 -0.005374792 0.006907970 -0.000647398 0.002920462 -0.017445506 0.003439730 -0.011564874 0.010031859 -0.012724381 0.006740209 -0.001690602 0.007517880 -0.000922349 -0.004579385 -0.009807423 0.003582466 -0.009664351 0.000180764 0.000211902 -0.002594840 0.004245929 -0.002109042 0.006458234 -0.003274568 0.000288828 0.060650566 0.018251062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1624.94955331526 -1624.94966465136 -0.000111336098 -1624.94966239033 0.000002261030 -1624.94975046974 -0.000088079412 -1624.94975016913 0.000000300615 -1624.94975098706 -0.000000817935 -1624.94975134696 -0.000000359894 -1624.94975145147 -0.000000104514 -1624.94975145308 -0.000000001613 -1624.94975145354 -0.000000000461 -1624.94975145372 -0.000000000180 -1624.94975145358 0.000000000148 -1624.94975145 12 1.618468837053e+03 -8.689882253342e+03 2.999410629536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V -76.660972 -18.937695 -18.937619 -18.935397 -18.932132 -18.930577 -18.927283 -18.884833 -18.882927 -18.878570 -14.256929 -14.249664 -14.199166 -14.182142 -10.181006 -10.167300 -10.166101 -10.163446 -10.158558 -10.129997 -10.129389 -10.117226 -10.115871 -10.104577 -6.628971 -4.845646 -4.845022 -4.844839 -1.162288 -1.132325 -1.125125 -1.117014 -1.106349 -1.095142 -1.086514 -1.074754 -1.072710 -1.044694 -1.020428 -1.017792 -0.980579 -0.889127 -0.877534 -0.867718 -0.809063 -0.790011 -0.757284 -0.754719 -0.725905 -0.723784 -0.710200 -0.699401 -0.683847 -0.656705 -0.642975 -0.639471 -0.628513 -0.623185 -0.618477 -0.611517 -0.608423 -0.585093 -0.579518 -0.574577 -0.567323 -0.550498 -0.547227 -0.539219 -0.532762 -0.525603 -0.510274 -0.501791 -0.500785 -0.499366 -0.490897 -0.469450 -0.465049 -0.461074 -0.457537 -0.455684 -0.446016 -0.435795 -0.423416 -0.420331 -0.403608 -0.398200 -0.390245 -0.381224 -0.378291 -0.374415 -0.370599 -0.365801 -0.354389 -0.348566 -0.227267 -0.202439 -0.197178 -0.163237 -0.139900 -0.137036 -0.119098 -0.109495 -0.102053 -0.093568 -0.074127 -0.070384 -0.067548 -0.061785 -0.054302 -0.052001 -0.049054 -0.039945 -0.028630 -0.027364 -0.023302 -0.014369 -0.011956 -0.009550 -0.002666 0.002625 0.006274 0.008746 0.021086 0.038082 0.039270 0.047151 0.050482 0.059453 0.067817 0.070332 0.081314 0.087891 0.096262 0.104653 0.111224 0.116889 0.126222 0.146426 0.151856 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0.75177 0.55173 0.84842 0.77801 0.91154 0.01380 0.04881 0.14239 1.17441 0.81414 0.74710 0.64173 0.88729 0.80496 0.89543 0.13867 0.09210 0.11523 1.17423 0.81417 0.76655 0.21871 0.82148 0.93085 0.85631 -0.04158 -0.05121 0.15113 1.17442 0.81413 0.78863 0.43615 0.97215 0.77146 0.80048 0.09219 0.04526 0.14394 1.17415 0.81409 0.74997 0.37387 0.87414 0.86516 0.91096 -0.02989 -0.01567 0.19195 1.17446 0.81409 0.78900 0.18023 0.87146 0.85907 0.78312 0.15887 0.04133 0.15368 1.17446 0.81438 0.79186 0.13592 0.84168 0.85761 0.79955 0.13744 0.12302 0.14596 0.50684 0.20025 0.51258 0.18753 0.51117 0.21355 0.50980 0.19598 0.50795 0.24705 0.50827 0.22901 0.47339 0.10973 0.45517 0.13169 0.47355 0.12985 0.47096 0.13824 0.44993 0.11230 0.47497 0.12755 0.45826 0.11118 0.45933 0.11433 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 P O O O O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1.403855 -0.279358 -0.478167 -0.485074 -0.487499 -0.192906 -0.174120 -0.725155 -0.709144 -0.529387 -0.186127 -0.350626 -0.422271 -0.410949 -0.012572 -0.158647 -0.200117 -0.034908 -0.311053 0.359364 -0.038802 0.091274 0.174682 0.178128 0.292913 0.299891 0.275276 0.294220 0.244991 0.262718 0.416883 0.413132 0.396598 0.390799 0.437777 0.397484 0.430560 0.426338 1.00000 1.71101020e+00 -1.08879402e+00 2.00117389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3490 -2.7674 0.5086 5.1798 -145.8072 -108.1223 -131.3984 -20.4106 -3.5694 0.1506 -17.3646 20.3203 -2.9557 -20.4106 -3.5694 0.1506 -210.2231 -184.8589 64.1593 64.2845 -76.7149 43.8763 -2.4659 5.7596 57.3771 21.0838 -8563.1577 -2738.4560 -499.0174 -611.0369 -121.9793 -98.3044 73.2292 -239.7647 76.5604 -1976.3353 -1234.6643 -576.0302 40.8605 -86.3084 64.6210 0 -1624.9497515 6.431E-9 1.103E-4 -12.9101426,15.1076505,-2.1975079,-15.1747958,-2.6537309,0.1119995 C01 [X(C10H14N4O9P1)] 1.0222043 -1.334194 0.5118191 @ -0.000268983 -0.000363205 0.000041065 -0.000059799 0.000168032 0.000129553 -0.000010003 0.000014159 0.000124805 -0.000078586 -0.000125377 0.000235916 -0.000335296 0.000070596 0.000072315 0.000026795 0.000020447 -0.000115081 0.000026119 0.000024151 0.000015336 0.000191424 0.000025204 -0.000094348 0.000015838 -0.000134632 0.000030992 0.000265939 0.000191564 0.000009343 -0.000054688 -0.000122418 0.000084781 -0.000029131 -0.000051999 0.000049757 0.000069860 -0.000053368 -0.000034910 0.000044874 0.000004357 -0.000068964 -0.000086024 0.000071076 -0.000117855 0.000046821 -0.000043029 -0.000017173 0.000119450 0.000347685 -0.000228887 0.000028819 -0.000375812 -0.000096573 0.000260426 0.000192779 -0.000074393 -0.000003178 0.000090408 -0.000025373 0.000082327 0.000072616 -0.000072310 0.000065468 0.000024400 -0.000097267 -0.000067280 -0.000096764 0.000314265 -0.000090435 0.000020422 -0.000033190 0.000061509 0.000030903 0.000025980 0.000033173 0.000015459 0.000007837 -0.000006883 -0.000015125 0.000024459 -0.000008859 0.000050009 0.000000463 -0.000034973 -0.000019454 0.000009699 -0.000032848 -0.000003131 -0.000016061 -0.000087101 -0.000044989 -0.000015519 -0.000058150 -0.000038106 -0.000034534 -0.000001074 -0.000008396 -0.000037207 0.000022136 -0.000014071 -0.000018887 -0.000021423 0.000000703 0.000011646 0.000014436 0.000006340 -0.000001664 0.000002027 0.000004091 0.000007236 -0.000042729 0.000064476 0.000004749 351.10216099999985 AuxInfo=1/0/N:19,21,18,22,17,16,20,23,15,24,12,13,14,11,4,3,6,7,8,9,10,5,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,17.1,18.1,21.1,24.4/rA:38P4OOOOO1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;;;;;s2s11;s3s15;s4s16;s2s17;s5s18;s11s13;s11s12;s12s20;s6s14s22;s7s13s14;s15;s16;s17;s18;s19;s19;s21;s3;s4;s12;s13;s14;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000005698 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H14N4O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.10216099999985 1 1 AuxInfo=1/0/N:19,21,18,22,17,16,20,23,15,24,12,13,14,11,4,3,6,7,8,9,10,5,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,17.1,18.1,21.1,24.4/rA:38P4OOOOO1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;;;;;s2s11;s3s15;s4s16;s2s17;s5s18;s11s13;s11s12;s12s20;s6s14s22;s7s13s14;s15;s16;s17;s18;s19;s19;s21;s3;s4;s12;s13;s14;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30729.inp" -scrdir="/scratch/" chk=000005698-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005698 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 31 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000112 0.113416 0.020987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.155495e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2447.0530280391 276 644 276 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.10216099999985 AuxInfo=1/0/N:19,21,18,22,17,16,20,23,15,24,12,13,14,11,4,3,6,7,8,9,10,5,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,17.1,18.1,21.1,24.4/rA:38P4OOOOO1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;;;;;s2s11;s3s15;s4s16;s2s17;s5s18;s11s13;s11s12;s12s20;s6s14s22;s7s13s14;s15;s16;s17;s18;s19;s19;s21;s3;s4;s12;s13;s14;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.512441 0.000000 6.638851 3.662804 0.000000 6.233953 3.187011 2.606888 0.000000 1.720085 2.863149 5.901646 4.955906 0.000000 7.929780 6.953231 6.842271 8.827055 8.730205 0.000000 9.258411 6.804534 4.266606 6.774454 9.193201 4.716539 0.000000 1.732419 3.117380 6.503657 6.242627 2.754227 7.035680 8.724780 0.000000 1.727209 3.548990 5.871826 6.116981 2.693219 6.764769 8.057260 2.574488 0.000000 1.575124 5.043393 8.176432 7.651892 2.777055 9.069355 10.743799 2.804916 2.844772 0.000000 4.666356 2.366823 3.256355 4.395318 4.717993 4.668804 4.838179 3.945101 3.923825 6.195970 0.000000 4.994409 4.088959 5.299321 6.584438 5.742006 3.117267 5.457637 3.984947 4.123357 6.253672 2.204824 0.000000 7.002260 4.505512 2.789717 5.075148 6.933186 4.191911 2.343302 6.426949 5.945717 8.518749 2.506691 3.559808 0.000000 8.257084 6.417068 5.152501 7.462089 8.610680 2.367168 2.350465 7.529047 7.027435 9.627371 4.083174 3.734533 2.400514 0.000000 4.651531 1.441385 2.489864 2.947086 4.160194 6.108059 5.396847 4.158647 4.221550 6.223971 1.488818 3.646914 3.134255 5.212263 0.000000 5.209610 2.414456 1.447221 2.361414 4.471414 6.737816 5.178147 5.189266 4.526090 6.739130 2.536997 4.643791 3.219732 5.486177 1.558038 0.000000 5.057315 2.442110 2.512626 1.464326 3.858886 8.186375 6.645336 5.299787 4.779109 6.477267 3.722160 5.810367 4.746034 7.031718 2.406871 1.554704 0.000000 3.741558 1.504557 3.727360 2.518927 2.461361 8.182581 7.511266 3.972321 3.881492 5.133949 3.586925 5.413302 5.349663 7.448568 2.398619 2.442605 1.552686 0.000000 2.826556 2.471073 4.707103 3.829460 1.477589 8.495193 8.269036 3.706596 2.968237 4.044387 4.254056 5.697435 6.120761 8.006497 3.459546 3.315307 2.572436 1.534103 0.000000 5.886845 3.717815 3.330372 5.156049 6.033579 3.671965 3.565042 5.179283 4.890453 7.372671 1.403770 2.239496 1.369785 2.699433 2.567447 3.152919 4.606704 4.807836 5.454965 0.000000 4.004288 2.757382 4.604858 5.467226 4.519319 4.406847 5.821666 3.007199 3.363738 5.409882 1.378746 1.356994 3.602496 4.553063 2.552996 3.709435 4.669373 4.114704 4.474347 2.263946 0.000000 6.056902 4.567390 4.707654 6.464543 6.572677 2.422407 4.094425 5.199787 4.996973 7.405584 2.248995 1.399299 2.435920 2.363440 3.689139 4.419007 5.816119 5.789996 6.234302 1.393479 2.258644 0.000000 7.393817 6.000183 5.602229 7.643869 7.982833 1.256238 3.698432 6.556670 6.218956 8.672660 3.649043 2.600629 2.936183 1.425400 5.021428 5.576008 7.057937 7.177378 7.601822 2.500024 3.688565 1.458967 0.000000 8.196070 5.907234 3.970984 6.397949 8.263242 3.711296 1.246371 7.586497 7.013070 9.663126 3.770338 4.213912 1.429936 1.422547 4.555951 4.577894 6.110681 6.765396 7.465902 2.419101 4.640603 2.848198 2.578223 0.000000 5.534006 2.114814 2.587990 2.851879 4.962608 6.395516 5.330992 4.839078 5.264965 7.085776 2.111781 4.147464 3.229010 5.344635 1.109109 2.200155 2.879929 3.015015 4.317978 2.895351 3.172615 4.054567 5.284041 4.593899 0.000000 4.953608 2.884875 2.072788 3.318801 4.427623 6.404865 5.140695 5.141802 3.959320 6.427421 2.644069 4.435655 3.258942 5.272675 2.206927 1.102577 2.206517 2.892403 3.255376 3.111869 3.645048 4.211328 5.302683 4.491531 3.085607 0.000000 5.377837 3.361893 3.006022 2.133187 4.108060 8.809114 7.100487 5.927293 5.000362 6.679008 4.547317 6.540579 5.374320 7.608086 3.382226 2.224411 1.105845 2.226835 2.663887 5.329738 5.455442 6.512221 7.690502 6.656711 3.941844 2.466370 0.000000 4.168653 2.102600 4.448021 2.626635 2.707362 9.029831 8.326510 4.309130 4.683198 5.412737 4.389317 6.184009 6.178717 8.313607 3.120657 3.333970 2.214384 1.102900 2.179559 5.648203 4.844052 6.626277 8.034039 7.607844 3.437077 3.937165 2.849114 0.000000 2.874233 2.784021 4.483354 4.228726 2.129331 7.852178 7.713714 3.837471 2.366775 4.122895 3.949047 5.241478 5.645436 7.383943 3.440995 3.102591 2.800056 2.201572 1.105091 4.991859 4.169572 5.697838 6.985394 6.902956 4.454467 2.683919 2.753054 3.111296 0.000000 3.572722 3.432861 5.240022 4.038322 2.057017 9.527162 9.025032 4.655848 3.822549 4.505254 5.277974 6.785341 6.973699 8.937917 4.361610 3.966878 2.903783 2.175553 1.104425 6.428453 5.572214 7.270078 8.610652 8.311275 5.136658 3.920684 2.641307 2.495529 1.809800 0.000000 3.108063 2.516061 5.209379 5.591391 3.757154 5.323078 6.886024 1.922194 2.868379 4.468382 2.200948 2.206375 4.621529 5.645469 2.898123 4.105725 4.734887 3.834940 4.030924 3.321306 1.098704 3.325390 4.721835 5.722097 3.553680 4.077557 5.507068 4.438336 3.888385 5.129306 0.000000 7.081467 3.907302 1.000351 2.002855 6.148847 7.691821 4.910841 6.936997 6.510901 8.606403 3.932354 6.061110 3.590864 5.966157 2.893476 1.988831 2.463635 3.784209 4.941455 4.136530 5.264549 5.529432 6.446100 4.734150 2.711353 2.839916 2.982066 4.288381 4.918157 5.349869 5.769043 0.000000 6.667285 3.884780 3.483045 0.987901 5.220820 9.806564 7.669548 6.809864 6.697103 7.985928 5.334942 7.505887 6.045812 8.437711 3.869232 3.254130 2.058018 2.942946 4.114027 6.137259 6.343503 7.436330 8.626847 7.349526 3.771905 4.113453 2.364160 2.773073 4.650449 4.071342 6.369771 2.791740 0.000000 5.187976 4.863631 6.316056 7.535515 6.189720 3.036935 6.229435 4.106136 4.383500 6.258251 3.195064 1.023495 4.498814 4.271163 4.594806 5.615066 6.719156 6.192067 6.336263 3.223994 2.123358 2.149169 2.943375 4.985874 5.092777 5.350566 7.425337 6.925796 5.872562 7.426774 2.624622 7.080008 8.436926 0.000000 7.120909 4.341623 1.857186 4.280867 6.800298 5.230677 2.596990 6.686463 6.139575 8.669176 2.814528 4.345104 1.043238 3.350626 2.920577 2.638026 4.094377 4.945170 5.824864 2.112080 4.107579 3.377489 3.975442 2.135741 2.933297 2.855484 4.675938 5.736875 5.422535 6.568662 5.012912 2.622357 5.221146 5.333378 0.000000 9.220539 7.443412 5.999112 8.383158 9.614729 2.579197 2.530307 8.494183 7.945377 10.557606 5.110330 4.623214 3.309728 1.027458 6.224942 6.436699 7.988008 8.458097 8.999823 3.726130 5.535652 3.303102 2.091657 2.068140 6.320150 6.197332 8.525947 9.327204 8.344626 9.916413 6.619891 6.791187 9.350150 5.035013 4.175210 0.000000 2.328564 3.669884 7.213179 6.715069 3.185385 7.696171 9.481578 0.991567 3.499369 3.000416 4.678162 4.673756 7.175908 8.268103 4.796205 5.924250 5.908698 4.489359 4.317635 5.927010 3.735044 5.925268 7.266779 8.341243 5.325490 5.991881 6.580647 4.601944 4.627456 5.175694 2.640774 7.558637 7.216001 4.711617 7.426735 9.227244 0.000000 2.316075 4.531411 6.611838 6.999082 3.453133 6.950750 8.521266 3.284359 0.991636 2.931721 4.695903 4.590697 6.537211 7.387224 5.122012 5.319577 5.616856 4.803035 3.755082 5.502379 4.067587 5.450234 6.532692 7.483448 6.181769 4.620923 5.720530 5.611562 3.049416 4.470178 3.642710 7.306320 7.564036 4.700202 6.789943 8.241824 4.147669 0.000000 C10H14N4O9P(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.10216099999985 AuxInfo=1/0/N:19,21,18,22,17,16,20,23,15,24,12,13,14,11,4,3,6,7,8,9,10,5,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,17.1,18.1,21.1,24.4/rA:38P4OOOOO1O1OOO1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;;;;;s2s11;s3s15;s4s16;s2s17;s5s18;s11s13;s11s12;s12s20;s6s14s22;s7s13s14;s15;s16;s17;s18;s19;s19;s21;s3;s4;s12;s13;s14;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3262981 0.1478157 0.1085787 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= 15576 NPrTT= 79946 LenC2= 13175 LenP2D= 41207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.43D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1624.24001182401 -1622.73940323230 1.500608591707 -1624.07105388906 -1.331650656761 -1624.75512793389 -0.684074044830 -1624.89317387828 -0.138045944386 -1624.92820592825 -0.035032049973 -1624.94637508418 -0.018169155928 -1624.94925972787 -0.002884643696 -1624.94981404257 -0.000554314698 -1624.94986556928 -0.000051526704 -1624.94987364639 -0.000008077117 -1624.94978324368 0.000090402712 -1624.94978162790 0.000001615775 -1624.94978397023 -0.000002342328 -1624.94978402424 -0.000000054009 -1624.94978419726 -0.000000173017 -1624.94978420395 -0.000000006688 -1624.94978420413 -0.000000000185 -1624.94978420425 -0.000000000118 -1624.94978420422 0.000000000030 -1624.94978420 20 1.618468584537e+03 -8.689881450313e+03 2.999410053532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270916. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.90D+02 1.10D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.40D+02 3.09D+00. 114 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.41D-01 7.68D-02. 114 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 8.15D-04 2.94D-03. 101 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.94D-07 4.78D-05. 17 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.29D-11 3.94D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 3.76D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 577 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.712 -2.245 209.669 -13.043 4.319 112.381 404.760 -22.999 419.246 -36.963 13.031 196.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4373.800S 2017-04-14T02:54:01.000+02:00 -76.66097 -18.93773 -18.93763 -18.93540 -18.93213 -18.93057 -18.92729 -18.88484 -18.88293 -18.87857 -14.25694 -14.24967 -14.19917 -14.18215 -10.18101 -10.16731 -10.16611 -10.16345 -10.15856 -10.13000 -10.12940 -10.11723 -10.11587 -10.10457 -6.62897 -4.84565 -4.84502 -4.84484 -1.16229 -1.13233 -1.12513 -1.11702 -1.10636 -1.09515 -1.08652 -1.07476 -1.07271 -1.04470 -1.02043 -1.01779 -0.98058 -0.88913 -0.87754 -0.86772 -0.80906 -0.79002 -0.75729 -0.75472 -0.72590 -0.72379 -0.71020 -0.69940 -0.68385 -0.65670 -0.64298 -0.63947 -0.62852 -0.62319 -0.61848 -0.61152 -0.60842 -0.58510 -0.57952 -0.57458 -0.56732 -0.55050 -0.54723 -0.53922 -0.53276 -0.52560 -0.51028 -0.50179 -0.50079 -0.49937 -0.49090 -0.46946 -0.46505 -0.46107 -0.45754 -0.45568 -0.44602 -0.43579 -0.42342 -0.42033 -0.40361 -0.39821 -0.39025 -0.38123 -0.37830 -0.37442 -0.37060 -0.36580 -0.35439 -0.34857 -0.22727 -0.20244 -0.19718 -0.16324 -0.13991 -0.13704 -0.11910 -0.10951 -0.10206 -0.09358 -0.07412 -0.07039 -0.06755 -0.06178 -0.05432 -0.05201 -0.04906 -0.03995 -0.02863 -0.02737 -0.02330 -0.01437 -0.01196 -0.00955 -0.00267 0.00262 0.00627 0.00876 0.02108 0.03809 0.03927 0.04714 0.05047 0.05943 0.06783 0.07032 0.08133 0.08791 0.09625 0.10459 0.11119 0.11696 0.12623 0.14642 0.15186 0.16017 0.16332 0.17888 0.18271 0.18560 0.19293 0.19625 0.20286 0.20646 0.21521 0.22314 0.22875 0.23042 0.24536 0.25381 0.25761 0.25893 0.26707 0.28656 0.29534 0.30645 0.31134 0.31666 0.32110 0.33087 0.33911 0.34608 0.35657 0.37309 0.37729 0.39097 0.39948 0.40680 0.41132 0.44083 0.45350 0.47181 0.47717 0.49416 0.50429 0.50664 0.51521 0.54310 0.55878 0.56794 0.57330 0.58131 0.59092 0.59608 0.60888 0.62278 0.64536 0.64932 0.65751 0.66066 0.66847 0.67494 0.67540 0.68320 0.68529 0.69663 0.70400 0.71347 0.71844 0.72599 0.73679 0.75213 0.76171 0.77869 0.78841 0.80160 0.80707 0.81187 0.83239 0.83523 0.85419 0.85942 0.87551 0.88214 0.89654 0.90176 0.91087 0.92236 0.93876 0.98038 1.00281 1.00958 1.02092 1.04606 1.06426 1.08128 1.09699 1.11070 1.16546 1.20447 1.21586 1.22223 1.25472 1.30097 1.33192 1.37705 1.41628 1.44637 1.52478 1.53639 1.58202 1.61775 1.64137 1.70273 4.44825 4.47058 4.57189 5.99095 22.14952 22.24740 22.27465 22.30789 22.34117 22.38820 22.40309 22.46431 22.46986 22.52633 31.28152 31.30963 31.32484 31.36092 41.23837 41.28285 41.33830 41.34925 41.37541 41.39928 41.40713 41.42113 41.42669 166.32983 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 P O O O O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1.403924 -0.279291 -0.478140 -0.485042 -0.487595 -0.192892 -0.174103 -0.725250 -0.709146 -0.529354 -0.186178 -0.350552 -0.422374 -0.410951 -0.012565 -0.158829 -0.199971 -0.035204 -0.310671 0.359417 -0.038950 0.091170 0.174724 0.178135 0.292947 0.299959 0.275299 0.294235 0.244882 0.262686 0.416977 0.413125 0.396589 0.390791 0.437796 0.397485 0.430564 0.426353 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O O O O O O O N N N N C C C C C C C C C C 1.403924 -0.279291 -0.065015 -0.088453 -0.487595 -0.192892 -0.174103 -0.294687 -0.282793 -0.529354 -0.186178 0.040239 0.015421 -0.013466 0.280382 0.141130 0.075329 0.259031 0.196897 0.359417 0.378027 0.091170 0.174724 0.178135 1.00000 1.06407973e+00 1.35285671e+00 -3.52218851e-01 2.34712375e+02 -2.24504890e+00 2.09668640e+02 -1.30426950e+01 4.31908999e+00 1.12380907e+02 -5.2182 -1.9813 -0.0005 0.0008 0.0011 4.3834 19.1370 31.1877 51.0111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6360 30.8924 50.9893 61.7841 75.3337 92.3322 99.8321 110.2256 136.2738 142.3540 179.3894 182.0092 201.3629 203.4305 228.3260 239.0152 258.7028 274.6045 289.0621 299.5157 308.7517 315.8695 327.7872 329.6656 335.4417 362.7697 370.1237 379.2840 412.3665 427.2377 458.9134 493.3035 529.7360 561.1681 595.4391 602.9576 606.5595 630.8760 635.2477 645.0398 661.6806 690.4253 700.2878 700.8456 722.1791 731.1358 763.1091 781.4833 796.5345 815.6304 861.5421 870.7670 904.0892 930.7665 955.1955 966.1767 977.4444 995.1147 1005.2341 1016.5732 1037.6423 1048.7024 1054.2443 1062.2485 1073.2488 1100.5868 1113.2826 1129.9839 1150.2561 1161.9806 1213.5012 1217.4792 1234.1590 1242.1869 1260.1735 1264.9272 1269.1827 1275.6207 1308.7370 1329.4349 1343.2748 1357.8241 1361.7247 1375.4033 1380.2248 1384.8193 1393.2831 1448.6531 1456.9540 1497.0024 1565.6519 1628.7572 1678.1350 1695.7819 2994.1837 3015.0356 3032.5178 3066.1130 3067.4084 3070.4042 3091.3698 3206.6642 3424.8727 3504.7162 3557.5277 3590.3356 3593.9576 3610.9300 8.9507 5.8255 9.4960 7.3089 6.6874 8.9091 7.8336 9.0643 6.0343 8.0391 7.0412 4.2422 5.6909 6.3147 3.2678 7.9566 6.5413 7.1486 3.1873 1.3161 5.3919 3.5794 1.6192 4.1682 3.6453 2.3348 6.6013 6.4320 5.4770 4.3926 9.1086 3.9395 6.0940 5.6688 3.6811 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