Gaussian 09 GINC-KIMIK2121 CBGUSER 000122108 EM64L-G09RevD.01 27-Aug-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 469.02528299999994 0 1 AuxInfo=1/0/N:26,27,24,22,23,29,28,25,21,20,19,18,5,6,12,15,16,17,9,10,13,14,7,4,11,8,3,1,2/E:(16,17)/CRV:2.3,6.3,7.3,10.2,11.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:44P4P4P4OOOOOOO1OO1OO1OOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;s2s3;;s2;s2;s3;s3;s3;;s18;;;s5;s6s22;s4s22;s4s18s23;s7s24;s18s20;s19s20;s12s21s28;s22;s23;s24;s25;s26;s26;s5;s6;s27;s9;s21;s21;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22167.inp" -scrdir="/scratch/" chk=000122108.chk nprocshared=8 mem=21GB #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 000122108 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 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 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 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 12 13 15 16 18 18 18 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 27 28 7 8 9 10 8 11 13 14 11 15 16 17 24 25 22 36 23 37 26 39 29 42 43 44 19 25 27 28 27 28 29 40 41 23 24 30 25 31 26 32 33 34 35 38 29 1.6181 1.6155 1.6178 1.5011 1.6144 1.6157 1.6165 1.5003 1.6161 1.6163 1.616 1.5004 1.4465 1.4406 1.4276 0.9725 1.413 0.9723 1.4174 0.981 1.254 0.9808 0.9808 0.9809 1.3416 1.4611 1.3347 1.3602 1.3655 1.3128 1.4005 1.0151 1.0146 1.5159 1.5254 1.0936 1.5211 1.0965 1.5223 1.0961 1.0968 1.0955 1.0943 1.0826 1.4251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 7 7 7 8 8 9 8 8 8 11 11 13 11 11 11 15 15 16 24 22 23 1 1 1 2 2 3 3 19 19 25 18 27 29 29 40 5 5 5 23 23 24 6 6 6 22 22 25 4 4 4 22 22 26 4 4 4 18 18 23 7 7 7 24 24 34 18 18 20 19 19 20 12 12 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 11 13 15 16 18 18 18 19 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 8 9 10 9 10 10 11 13 14 13 14 14 15 16 17 16 17 17 25 36 37 26 2 39 3 42 43 44 25 27 27 28 28 40 41 41 23 24 30 24 30 30 22 25 31 25 31 31 22 26 32 26 32 32 18 23 33 23 33 33 24 34 35 34 35 35 20 38 38 20 29 29 21 28 28 104.5479 104.3814 114.828 103.2166 114.1784 114.376 103.3779 103.8568 115.2197 103.4636 114.5904 114.8161 103.085 103.5825 114.6385 103.4747 115.1439 115.315 108.7986 107.3436 107.4138 119.9619 131.3885 118.8765 131.8224 118.9403 118.9782 118.9637 124.8462 100.9325 134.2213 111.2161 102.3887 122.0187 120.9108 117.0704 109.4709 108.8038 107.7033 102.3099 113.3728 115.0022 113.0579 111.897 108.8204 101.4765 110.0048 111.4688 106.4287 108.3751 106.7941 112.9442 111.7355 110.2462 109.715 106.1622 108.449 114.0532 106.3781 111.9915 109.011 110.1385 106.5502 111.7179 110.796 108.4975 115.8015 122.2867 121.9117 109.6612 123.874 126.4648 118.24 123.7637 117.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 7 9 10 7 8 10 11 13 14 8 13 14 8 11 14 15 16 17 11 16 17 11 15 17 25 25 25 24 24 24 36 36 36 37 37 37 1 1 1 25 27 19 19 19 27 27 27 19 19 25 25 18 18 28 28 27 27 40 40 41 41 5 5 5 24 24 24 30 30 30 5 5 5 23 23 23 30 30 30 6 6 6 22 22 22 31 31 31 4 4 4 22 22 22 32 32 32 19 19 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 28 28 28 28 7 7 7 8 8 8 9 9 9 8 8 8 11 11 11 13 13 13 11 11 11 15 15 15 16 16 16 24 24 24 25 25 25 22 22 22 23 23 23 26 26 26 19 19 25 25 25 25 25 25 27 27 27 27 28 28 27 27 28 28 29 29 29 29 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 26 26 26 2 2 2 39 39 39 1 1 1 3 3 3 42 42 42 2 2 2 43 43 43 44 44 44 22 26 32 18 23 33 23 24 30 22 25 31 24 34 35 28 28 4 23 33 4 23 33 20 38 20 38 20 29 18 38 19 29 12 28 12 28 6 25 31 6 25 31 6 25 31 4 26 32 4 26 32 4 26 32 4 18 33 4 18 33 4 18 33 7 34 35 7 34 35 7 34 35 12 21 12 21 65.8977 173.9804 -59.9975 173.6991 64.7619 -59.9996 171.5981 -79.34 45.2928 174.2068 66.439 -60.0034 -173.8114 -65.748 59.9966 -174.5858 77.7103 -47.8895 -174.089 -66.4952 60.0009 -173.4291 78.8956 -47.8447 174.6615 -78.0375 48.5946 -7.4751 114.2745 -126.9653 -140.6092 -16.9238 103.5859 -177.3078 -66.2527 59.0128 -58.4715 -172.3092 64.0681 -120.003 2.8999 120.3839 179.9914 -0.0025 62.8667 -56.0641 179.9768 -117.1418 123.9275 -0.0317 -0.0204 -179.925 179.9866 0.0821 0.0245 179.9981 0.0349 179.9399 -0.0337 179.9937 179.4916 0.574 -0.6003 -179.5179 -42.1434 77.8574 -164.0203 -157.4254 -37.4247 80.6976 78.1321 -161.8671 -43.7448 -87.1292 154.0735 29.092 28.6376 -90.1597 144.8588 151.9908 33.1935 -91.788 155.0495 -84.0215 36.8607 34.2303 155.1594 -83.9584 -82.8314 38.0977 158.9799 81.8665 -40.0857 -161.1884 -160.4727 77.5752 -43.5276 -34.6866 -156.6388 82.2585 1.1655 -179.9815 -178.8655 -0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 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 44 44 44 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= 23436 NPrTT= 118021 LenC2= 19045 LenP2D= 55664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 2.03D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 80 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00243 0.00390 0.00680 0.00764 0.01019 0.01227 0.01455 0.01492 0.01665 0.01757 0.02140 0.02203 0.02412 0.02442 0.02634 0.03034 0.03411 0.03528 0.04014 0.04140 0.04400 0.04664 0.04994 0.05085 0.05437 0.05903 0.06029 0.06121 0.06710 0.06865 0.07298 0.07734 0.07916 0.08353 0.08814 0.09074 0.10409 0.11065 0.11568 0.11704 0.12087 0.12713 0.13271 0.13388 0.14248 0.14640 0.15135 0.15457 0.15802 0.15874 0.15943 0.15999 0.16341 0.16440 0.16635 0.17200 0.18276 0.19124 0.19167 0.19718 0.20387 0.21657 0.21997 0.23169 0.23983 0.24946 0.25250 0.25724 0.26503 0.26964 0.27631 0.28771 0.29756 0.30409 0.31302 0.33995 0.34032 0.34106 0.34209 0.34272 0.34328 0.34713 0.35604 0.35720 0.36101 0.36917 0.39299 0.40117 0.40792 0.41012 0.42616 0.42962 0.43138 0.43382 0.44446 0.45235 0.45463 0.45797 0.46467 0.47277 0.47847 0.49444 0.49618 0.50651 0.51155 0.52189 0.52301 0.52856 0.53191 0.54897 0.57090 0.66987 0.69443 0.70410 0.74080 0.76102 0.80300 0.81523 1.22280 1.53934 2.01033 4.90911 11.84379 33.03202 138.15593 RFO step: Lambda=-4.06365607D-06. 1 2 3 0.00169803 0.00000648 0.00000000 0.00000202 0.00000044 0.00000044 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 R41 R42 R43 R44 R45 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 A70 A71 A72 A73 A74 A75 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 3.26785 3.34811 3.18996 2.99048 3.30904 3.26044 3.17087 3.00492 3.38496 3.02966 3.20782 3.08262 2.82276 2.73218 2.76692 1.86465 2.72238 1.89072 2.80003 1.93493 2.39096 1.98765 2.61653 1.87381 2.64602 2.84823 2.56781 2.56409 2.55955 2.64149 2.59361 1.96269 1.93156 2.97955 2.92324 2.09086 2.95745 2.08175 2.89509 2.08116 2.08162 2.09301 2.09247 2.05075 2.86215 1.73604 1.78921 1.97550 1.80099 2.00563 2.10769 1.76570 1.86517 1.90794 1.83134 2.01046 2.05638 1.96062 1.73662 1.80972 1.87007 2.02210 2.04412 1.87815 1.94903 1.85979 1.99081 2.13380 1.95813 2.15258 1.91419 2.08048 2.02052 2.14708 1.94383 2.19113 1.80784 1.87011 2.23221 2.01767 2.03238 1.83139 1.95495 1.93844 1.81989 1.94395 1.96725 1.95671 1.95297 1.87321 1.79946 1.95219 1.93050 1.81386 1.98275 1.83107 1.92419 1.98379 1.92545 1.87134 1.89955 1.90100 1.97224 1.88274 1.93488 1.87705 1.91614 1.91892 1.95830 1.91184 1.88175 1.86927 2.19558 2.21795 1.93364 2.13273 2.21558 2.17429 2.08065 2.02825 1.86204 -2.57284 -0.27450 2.60640 0.76771 -1.56193 -2.47669 -0.67888 1.59033 -2.48934 1.88225 -0.36121 -1.26024 0.67744 2.96798 1.25869 -0.60662 -2.87032 1.94944 -2.36022 -0.24671 -1.48995 2.90355 0.58544 0.69509 2.73811 -1.23895 -0.60430 1.48717 -2.69173 -1.75695 0.38187 2.49327 2.78456 -1.53479 0.68204 0.37426 -1.63770 2.52457 2.96697 -1.18097 0.88646 3.09595 0.00315 2.56372 0.47074 -1.67449 -0.63372 -2.72670 1.41126 0.00453 -3.10888 -3.08678 0.08299 -0.00957 -3.10119 -0.01018 3.10277 0.01275 3.10142 -3.05618 0.08800 0.03700 -3.10200 -0.39657 1.70691 -2.50173 -2.45446 -0.35098 1.72357 1.70229 -2.47741 -0.40286 -1.38998 2.76244 0.59030 0.58101 -1.54976 2.56129 2.69198 0.56121 -1.61093 2.09924 -2.10721 0.00875 -0.00680 2.06993 -2.09729 -2.09636 -0.01964 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0.00026 0.00040 -0.00096 -0.00117 -0.00147 0.00139 0.00163 0.00115 -0.00116 -0.00109 -0.00053 0.00037 0.00046 0.00022 0.00092 0.00106 0.00139 0.00041 0.00022 0.00009 -0.00184 -0.00123 -0.00161 0.00027 0.00043 0.00012 -0.00135 -0.00119 -0.00109 0.00636 0.00633 0.00644 0.00183 0.00158 0.00160 0.00014 -0.00021 -0.00007 0.00077 0.00095 0.00102 0.00094 0.00101 0.00081 0.00073 0.00080 -0.00120 -0.00013 -0.00100 0.00007 -0.00034 -0.00072 0.00093 -0.00016 -0.00036 0.00004 -0.00065 0.00077 -0.00079 0.00063 -0.00167 -0.00128 -0.00141 -0.00183 -0.00144 -0.00156 -0.00190 -0.00151 -0.00163 0.00085 0.00098 0.00087 0.00076 0.00089 0.00078 0.00085 0.00098 0.00087 0.00202 0.00217 0.00190 0.00162 0.00176 0.00149 0.00187 0.00201 0.00174 0.00040 0.00088 0.00035 0.00027 0.00076 0.00022 0.00059 0.00108 0.00054 0.00059 -0.00075 0.00015 -0.00119 0.00037 0.00031 -0.00020 0.00008 -0.00078 0.00035 -0.00044 -0.00004 -0.00071 -0.00008 -0.00018 0.00042 0.00033 -0.00017 0.00024 0.00003 -0.00005 -0.00004 0.00127 0.00019 0.00012 0.00020 0.00143 -0.00008 -0.00021 0.00050 -0.00009 0.00007 0.00012 -0.00019 -0.00007 0.00014 0.00002 -0.00015 0.00005 -0.00002 -0.00005 0.00000 -0.00025 0.00002 -0.00002 -0.00011 -0.00008 0.00001 -0.00014 0.00005 0.00004 0.00024 -0.00003 -0.00076 0.00046 0.00093 -0.00021 0.00027 -0.00033 -0.00092 0.00037 0.00061 0.00022 -0.00046 -0.00077 -0.00024 0.00079 0.00017 -0.00003 -0.00017 -0.00094 0.00042 0.00048 0.00082 -0.00010 -0.00033 0.00056 -0.00032 0.00016 0.00018 0.00008 0.00027 0.00002 -0.00004 -0.00003 -0.00007 0.00002 -0.00032 -0.00005 0.00029 0.00016 0.00049 0.00018 -0.00026 -0.00001 -0.00009 -0.00030 -0.00014 -0.00002 -0.00014 0.00052 0.00002 -0.00026 0.00022 0.00009 0.00003 -0.00039 -0.00032 0.00039 -0.00070 -0.00036 -0.00020 0.00049 0.00043 0.00033 -0.00028 0.00018 0.00006 -0.00023 -0.00015 0.00036 -0.00003 -0.00015 0.00017 -0.00198 -0.00199 -0.00122 -0.00226 -0.00230 -0.00230 0.00148 0.00153 0.00079 0.00174 0.00180 0.00130 -0.00129 -0.00128 -0.00178 0.00108 0.00026 0.00154 0.00124 0.00069 0.00148 0.00249 0.00236 0.00218 0.00245 0.00295 0.00256 0.00054 0.00106 0.00064 -0.00098 -0.00127 -0.00073 0.00615 0.00606 0.00602 0.00267 0.00226 0.00270 0.00059 0.00053 0.00060 0.00165 0.00132 -0.00216 -0.00218 -0.00218 -0.00179 -0.00180 -0.00181 -0.00135 0.00001 -0.00167 -0.00031 -0.00079 -0.00031 0.00080 -0.00058 0.00001 -0.00051 -0.00024 0.00184 -0.00128 0.00081 -0.00166 -0.00120 -0.00161 -0.00163 -0.00117 -0.00157 -0.00194 -0.00148 -0.00188 0.00050 0.00035 0.00027 0.00040 0.00024 0.00016 0.00080 0.00064 0.00056 0.00216 0.00224 0.00182 0.00149 0.00157 0.00115 0.00174 0.00182 0.00141 0.00001 0.00062 -0.00040 0.00016 0.00077 -0.00025 0.00038 0.00098 -0.00003 -0.00009 -0.00206 0.00049 -0.00148 3.26822 3.34842 3.18976 2.99056 3.30826 3.26079 3.17042 3.00488 3.38425 3.02958 3.20764 3.08304 2.82309 2.73201 2.76716 1.86468 2.72233 1.89068 2.80130 1.93512 2.39108 1.98785 2.61795 1.87373 2.64581 2.84872 2.56771 2.56416 2.55967 2.64130 2.59353 1.96283 1.93158 2.97940 2.92329 2.09084 2.95740 2.08175 2.89484 2.08118 2.08159 2.09290 2.09239 2.05076 2.86201 1.73609 1.78925 1.97574 1.80095 2.00487 2.10815 1.76663 1.86496 1.90821 1.83101 2.00954 2.05675 1.96124 1.73684 1.80926 1.86929 2.02186 2.04492 1.87832 1.94899 1.85962 1.98987 2.13422 1.95861 2.15340 1.91409 2.08016 2.02108 2.14676 1.94399 2.19131 1.80792 1.87038 2.23223 2.01763 2.03235 1.83132 1.95497 1.93812 1.81984 1.94424 1.96740 1.95720 1.95315 1.87295 1.79945 1.95210 1.93019 1.81371 1.98272 1.83094 1.92470 1.98381 1.92519 1.87156 1.89964 1.90104 1.97185 1.88241 1.93527 1.87635 1.91578 1.91872 1.95879 1.91226 1.88208 1.86899 2.19575 2.21802 1.93341 2.13257 2.21594 2.17426 2.08050 2.02842 1.86007 -2.57483 -0.27571 2.60415 0.76541 -1.56424 -2.47522 -0.67735 1.59112 -2.48760 1.88405 -0.35991 -1.26153 0.67615 2.96621 1.25977 -0.60637 -2.86879 1.95067 -2.35953 -0.24522 -1.48746 2.90591 0.58762 0.69753 2.74107 -1.23639 -0.60376 1.48823 -2.69109 -1.75793 0.38059 2.49254 2.79071 -1.52873 0.68806 0.37693 -1.63544 2.52726 2.96756 -1.18044 0.88707 3.09760 0.00447 2.56156 0.46856 -1.67666 -0.63551 -2.72851 1.40946 0.00318 -3.10888 -3.08845 0.08268 -0.01036 -3.10150 -0.00937 3.10219 0.01276 3.10090 -3.05642 0.08985 0.03572 -3.10119 -0.39823 1.70571 -2.50334 -2.45609 -0.35214 1.72199 1.70035 -2.47889 -0.40475 -1.38948 2.76278 0.59056 0.58140 -1.54952 2.56144 2.69278 0.56185 -1.61037 2.10140 -2.10498 0.01058 -0.00531 2.07150 -2.09614 -2.09462 -0.01781 2.09774 1.01288 -1.09543 3.09750 3.04068 0.93237 -1.15788 -1.03699 3.13788 1.04763 0.56125 -2.58475 -2.52129 0.61589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001806 0.000282 0.008842 0.001698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.701641e-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 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 12 13 15 16 18 18 18 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 27 28 7 8 9 10 8 11 13 14 11 15 16 17 24 25 22 36 23 37 26 39 29 42 43 44 19 25 27 28 27 28 29 40 41 23 24 30 25 31 26 32 33 34 35 38 29 1.7293 1.7717 1.6881 1.5825 1.7511 1.7253 1.6779 1.5901 1.7912 1.6032 1.6975 1.6313 1.4937 1.4458 1.4642 0.9867 1.4406 1.0005 1.4817 1.0239 1.2652 1.0518 1.3846 0.9916 1.4002 1.5072 1.3588 1.3569 1.3545 1.3978 1.3725 1.0386 1.0221 1.5767 1.5469 1.1064 1.565 1.1016 1.532 1.1013 1.1015 1.1076 1.1073 1.0852 1.5146 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 A70 A71 A72 A73 A74 A75 7 7 7 8 8 9 8 8 8 11 11 13 11 11 11 15 15 16 24 22 23 1 1 1 2 2 3 3 19 19 25 18 27 29 29 40 5 5 5 23 23 24 6 6 6 22 22 25 4 4 4 22 22 26 4 4 4 18 18 23 7 7 7 24 24 34 18 18 20 19 19 20 12 12 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 11 13 15 16 18 18 18 19 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 8 9 10 9 10 10 11 13 14 13 14 14 15 16 17 16 17 17 25 36 37 26 2 39 3 42 43 44 25 27 27 28 28 40 41 41 23 24 30 24 30 30 22 25 31 25 31 31 22 26 32 26 32 32 18 23 33 23 33 33 24 34 35 34 35 35 20 38 38 20 29 29 21 28 28 99.4676 102.5143 113.188 103.1889 114.9144 120.762 101.1672 106.8664 109.3171 104.9283 115.1908 117.8218 112.3355 99.5009 103.6894 107.147 115.8579 117.1197 107.6098 111.671 106.5579 114.0651 122.2579 112.1926 123.3335 109.675 119.203 115.7674 123.0185 111.3734 125.5426 103.5816 107.1493 127.896 115.604 116.4466 104.9312 112.0105 111.0645 104.2722 111.3803 112.715 112.1112 111.8968 107.3273 103.1013 111.8522 110.6093 103.9264 113.603 104.9127 110.2477 113.6628 110.3199 107.2201 108.8363 108.9194 113.0011 107.8728 110.8606 107.547 109.7868 109.946 112.2026 109.5402 107.8163 107.1014 125.7973 127.0792 110.7896 122.1963 126.9433 124.5776 119.2123 116.2099 -DE/DX = 0.0015|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0014|-DE/DX = -0.0018|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-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 = 0.0|-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 8 9 10 7 9 10 7 8 10 11 13 14 8 13 14 8 11 14 15 16 17 11 16 17 11 15 17 25 25 25 24 24 24 36 36 36 37 37 37 1 1 1 25 27 19 19 19 27 27 27 19 19 25 25 18 18 28 28 27 27 40 40 41 41 5 5 5 24 24 24 30 30 30 5 5 5 23 23 23 30 30 30 6 6 6 22 22 22 31 31 31 4 4 4 22 22 22 32 32 32 19 19 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 28 28 28 7 7 7 8 8 8 9 9 9 8 8 8 11 11 11 13 13 13 11 11 11 15 15 15 16 16 16 24 24 24 25 25 25 22 22 22 23 23 23 26 26 26 19 19 25 25 25 25 25 25 27 27 27 27 28 28 27 27 28 28 29 29 29 29 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 26 26 26 2 2 2 39 39 39 1 1 1 3 3 3 42 42 42 2 2 2 43 43 43 44 44 44 22 26 32 18 23 33 23 24 30 22 25 31 24 34 35 28 28 4 23 33 4 23 33 20 38 20 38 20 29 18 38 19 29 12 28 12 28 6 25 31 6 25 31 6 25 31 4 26 32 4 26 32 4 26 32 4 18 33 4 18 33 4 18 33 7 34 35 7 34 35 7 34 35 12 21 12 106.6873 -147.4129 -15.7276 149.3359 43.9864 -89.4923 -141.9042 -38.8971 91.1194 -142.6289 107.845 -20.6958 -72.2062 38.8144 170.053 72.1176 -34.757 -164.4574 111.6944 -135.2309 -14.1352 -85.3678 166.361 33.5431 39.8255 156.8823 -70.9866 -34.6238 85.2084 -154.2249 -100.666 21.8793 142.8538 159.5435 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-0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = -0.0011|-DE/DX = -0.0005|-DE/DX = -0.0005|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.02528299999994 AuxInfo=1/0/N:26,27,24,22,23,29,28,25,21,20,19,18,5,6,12,15,16,17,9,10,13,14,7,4,11,8,3,1,2/E:(16,17)/CRV:2.3,6.3,7.3,10.2,11.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:44P4P4P4OOOOOOO1OO1OO1OOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;s2s3;;s2;s2;s3;s3;s3;;s18;;;s5;s6s22;s4s22;s4s18s23;s7s24;s18s20;s19s20;s12s21s28;s22;s23;s24;s25;s26;s26;s5;s6;s27;s9;s21;s21;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943639 0.000000 5.708009 2.950320 0.000000 3.765464 4.316878 5.338831 0.000000 6.062143 7.320440 8.260984 3.049305 0.000000 6.811687 7.454289 7.791786 3.594566 2.717571 0.000000 1.618116 4.151562 6.561777 3.018835 4.680456 5.834563 0.000000 1.615492 1.614443 4.133286 3.127808 5.967624 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4.169063 2.166554 1.356856 1.397814 2.452314 5.339063 4.257928 5.076663 3.622046 4.663372 2.214711 0.000000 6.424392 6.151109 4.649233 5.948556 7.766792 6.194615 6.146107 5.288055 7.827022 6.725799 5.857602 1.265241 5.878178 7.681819 4.072247 5.983952 3.988722 3.632441 2.514953 2.606281 1.372478 6.549995 5.415903 6.432780 5.019091 5.874081 3.688047 1.514582 0.000000 5.206359 7.845220 8.796988 3.354843 2.128989 3.092824 4.067920 6.115767 6.441521 4.962169 8.560845 7.043707 8.368450 8.439157 8.282965 10.470589 8.475960 4.201661 4.555955 6.059274 7.595809 1.106435 2.232078 2.222376 3.362960 2.625929 5.232919 5.689114 6.742918 0.000000 5.673588 7.544694 7.639972 3.194648 3.310020 2.057730 4.542580 5.870642 7.117815 5.688209 7.889031 4.806600 7.885760 8.537807 6.904160 9.281944 7.280497 2.566677 2.436878 4.438022 5.774131 2.234409 1.101615 3.060614 2.208288 3.318971 3.872020 3.734187 4.691872 2.425146 0.000000 4.245345 6.954864 8.108313 2.071433 2.650438 4.404470 2.674666 5.317457 4.852986 4.756986 7.494947 8.109783 8.000047 7.224350 7.530435 9.633416 8.278229 4.182298 5.241082 5.787851 8.145874 2.230091 3.403466 1.101304 3.252251 2.175261 4.614436 6.082735 7.468895 2.824826 4.100682 0.000000 6.331390 7.885591 7.461983 2.082434 3.550303 2.513413 4.779250 6.314247 7.318743 7.024046 7.712157 5.730289 8.676332 8.795732 6.273832 8.890467 7.723222 2.122307 3.087952 4.067696 6.546099 3.219339 2.211434 3.249994 1.101543 4.218882 2.982864 4.094316 5.448560 4.202125 2.947342 3.950914 0.000000 2.981841 5.179162 6.115183 2.852622 4.182227 4.377515 2.129151 3.450355 4.490296 3.099039 5.863374 5.582731 5.702709 5.974456 5.793733 7.795286 5.795527 2.790350 3.156947 3.870524 5.401470 2.749901 2.946745 2.203678 2.980334 1.107575 3.307840 3.764658 4.868631 2.749561 2.703290 3.111124 4.079029 0.000000 2.841794 5.752115 7.370546 3.474007 3.995140 5.128701 2.130946 4.121658 4.041526 2.605636 6.739565 7.329219 6.410338 6.106926 7.210781 8.997833 7.094501 4.365013 4.895329 5.529153 7.075147 2.814533 3.822625 2.169778 4.097294 1.107287 4.813286 5.548605 6.631819 2.514175 3.840410 2.509792 5.144648 1.789772 0.000000 6.633583 9.418421 10.359066 3.760410 0.986730 3.440214 5.213098 7.698022 7.467897 6.657145 10.000968 8.828985 10.212400 9.812950 9.657047 11.960824 10.308752 5.435956 6.138924 7.492644 9.512633 2.045612 3.282389 2.933084 4.107625 4.107303 6.387749 7.341066 8.564145 2.322306 4.060992 2.805534 4.511835 4.630215 4.056765 0.000000 7.454677 9.679214 9.796984 3.559598 1.895057 1.000525 5.939539 7.952714 8.562743 7.638347 9.910248 7.101594 10.315943 10.456634 8.816711 11.360096 9.738196 4.243843 4.685118 6.415642 8.307598 2.413402 1.974328 3.619759 2.923682 4.796645 5.451231 6.011900 7.118792 3.068632 2.808751 4.144866 2.876856 4.780338 5.217098 2.728412 0.000000 4.476609 5.123271 4.605830 2.694384 5.689773 5.363956 3.363090 3.875002 5.176036 5.676096 4.650931 5.618565 6.157840 6.046424 3.511773 5.955199 5.262278 2.179255 3.322438 2.187387 5.203598 4.815780 4.328603 3.798084 2.891836 3.838304 1.085212 3.271921 4.707130 5.572338 4.583444 4.366606 3.215130 3.717362 4.932827 6.437329 5.780051 0.000000 2.281157 2.739867 5.513118 6.240693 8.314046 9.249126 3.502582 2.733969 1.023922 3.334224 3.893640 9.188792 4.103113 1.790144 6.104319 6.538810 5.787312 6.712877 7.385180 6.287239 7.680993 7.258716 7.843394 5.886054 7.182898 4.804003 6.017583 7.110693 8.013669 7.343014 7.849043 5.832591 8.033736 5.204583 4.930959 8.460642 9.441305 5.608195 0.000000 5.688829 4.500698 2.881634 6.644090 8.854268 7.769130 5.935526 4.183054 6.892545 6.087307 4.157559 3.301964 3.994577 6.089184 3.013010 4.191102 1.864909 4.655224 3.982503 2.896264 1.038613 7.516446 6.717559 7.013258 6.130676 6.103678 4.160304 2.734662 2.171071 7.650189 6.062591 7.919081 6.715518 5.215963 6.794251 9.553244 8.596868 4.904862 6.818639 0.000000 7.223968 6.179365 4.422860 7.741480 9.636170 8.170329 7.385934 5.841962 8.541144 7.409710 5.852991 2.535346 5.436694 7.760590 4.410785 5.422070 3.349812 5.521199 4.491221 4.040693 1.022138 8.336501 7.332079 8.115091 6.956117 7.301532 5.318242 3.371230 2.034933 8.402315 6.535736 9.111734 7.437776 6.295011 7.942263 10.374864 9.093392 6.210544 8.503705 1.751880 0.000000 4.559920 2.260590 2.672241 7.538533 9.818548 9.475957 5.631547 3.036787 5.330842 4.907466 2.679630 6.209382 1.051820 3.652237 3.987916 3.731311 1.599039 6.312850 6.091603 4.754129 4.027223 8.419298 8.162741 7.551440 7.577497 6.268312 5.591255 5.111428 5.055580 8.402973 7.618022 8.189562 8.375860 5.705660 6.680496 10.301472 10.125816 5.906918 4.887813 3.051666 4.454216 0.000000 5.173673 4.420892 2.579460 4.981078 7.703918 6.814943 4.842505 3.759726 6.072149 6.151172 3.555442 4.192714 4.890693 5.809323 1.384606 3.953020 3.098333 3.265452 3.369635 1.131311 3.041763 6.574157 5.788721 5.790901 4.673588 5.290365 2.185065 2.295383 3.055959 7.064658 5.551786 6.559912 5.042512 4.702259 6.261176 8.477535 7.502987 2.623101 6.140310 2.635476 3.968479 4.258109 0.000000 6.938641 4.061616 2.308287 9.057932 11.884236 11.431041 7.641997 5.268324 7.051207 7.889523 2.715185 7.893329 4.108337 4.944572 3.525205 0.991576 3.210919 7.866430 7.930509 5.835554 5.722539 10.665195 10.239886 9.570579 9.177806 8.641703 6.687074 6.725425 6.748815 10.971699 9.934550 10.075870 9.650980 8.253171 9.324380 12.486872 12.054926 6.640086 6.399996 4.813973 6.062335 3.708629 4.777814 0.000000 0.1804903 0.1026034 0.0747602 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= 318 318 318 318 318 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 23436 NPrTT= 118021 LenC2= 18469 LenP2D= 53775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 2.38D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 319 319 319 319 319 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2606.23351327058 -2605.00139140271 1.232121867863 -2606.46688479375 -1.465493391038 -2603.29784458162 3.169040212133 -2607.24584102767 -3.947996446052 -2607.33269131039 -0.086850282724 -2607.48555166541 -0.152860355011 -2607.49730721973 -0.011755554321 -2607.50177496684 -0.004467747112 -2607.50214151738 -0.000366550541 -2607.50223209953 -0.000090582148 -2607.50224446786 -0.000012368330 -2607.50227932551 -0.000034857654 -2607.50227914625 0.000000179260 -2607.50228064618 -0.000001499928 -2607.50228111437 -0.000000468194 -2607.50228128187 -0.000000167493 -2607.50228129216 -0.000000010295 -2607.50228129333 -0.000000001165 -2607.50228129361 -0.000000000281 -2607.50228129351 0.000000000094 -2607.50228129 21 2.601306083070e+03 -1.419232268106e+04 4.965744778827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557572. IVT= 378462 IEndB= 378462 NGot= 2818572288 MDV= 1057546357 LenX= 1057546357 LenY= 1057427580 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= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85743296e-01 -1.29287785e+00 1.77863835e+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 39 40 41 42 43 44 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014412393 0.021158508 -0.003200655 0.006382635 -0.006993172 -0.012979628 0.008218218 -0.011237971 0.016910911 -0.017653591 -0.000691793 0.012910211 0.004863821 -0.022892609 0.017060955 -0.006367786 -0.023437992 0.013244182 0.022382504 0.022399738 0.031876219 -0.001386118 -0.044889168 0.024826043 0.007123184 0.036644428 0.031102058 -0.014423545 0.001662679 -0.083681628 0.027635140 -0.027163285 0.027163449 0.011252650 0.015455165 -0.015659937 -0.004996234 -0.009040487 -0.044089368 -0.032061318 0.070351101 0.037048186 0.026818282 -0.031412243 0.029640518 -0.017980124 0.039718665 0.034417701 -0.051531809 -0.020066570 -0.070632315 -0.036506655 -0.010215338 -0.021254686 0.028081609 0.068586984 -0.095838013 0.004682313 -0.041063399 0.072659292 0.010703602 -0.007554851 0.017234650 0.003147399 0.015353035 -0.004066223 0.003466500 0.000261498 -0.007070152 0.001101020 0.013425174 -0.016813992 -0.014761825 -0.009972238 0.006513288 0.015046650 -0.017529424 -0.008523951 -0.025107925 -0.058804560 0.078906169 0.052080706 0.034657705 -0.001279955 -0.045350725 -0.004121269 -0.043937654 0.000250561 0.004528887 -0.013293580 -0.008734187 0.008114501 -0.005804916 0.003840358 0.006128122 0.001181455 0.003450011 -0.008044030 0.002752492 -0.002989834 -0.008832247 -0.003609124 0.006818865 0.001432009 -0.004048169 0.010701414 0.009814071 0.007621106 0.013585993 -0.007205444 -0.006486452 -0.000477492 -0.002275600 0.004222095 -0.002882656 0.002621571 -0.000264516 0.001399331 -0.000951582 0.006353065 0.003305667 0.006273242 -0.004985619 -0.004968213 -0.002208827 -0.004376977 0.001274782 -0.005535825 -0.002505815 -0.003845572 0.003552845 0.000759282 0.095838013 0.025993454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2607.70651585981 -2607.70660741019 -0.000091550381 -2607.70659779769 0.000009612507 -2607.70660965469 -0.000011857001 -2607.70660975391 -0.000000099220 -2607.70660990989 -0.000000155980 -2607.70660992703 -0.000000017139 -2607.70660992796 -0.000000000934 -2607.70660992802 -0.000000000059 -2607.70660992802 -0.000000000005 -2607.70660993 10 2.597883204897e+03 -1.386151235892e+04 4.800612129207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557572. IVT= 378462 IEndB= 378462 NGot= 2818572288 MDV= 1057546357 LenX= 1057546357 LenY= 1057427580 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= 59340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.569973 -76.562439 -76.556945 -18.838001 -18.837680 -18.836768 -18.832874 -18.831039 -18.830886 -18.815778 -18.815364 -18.795295 -18.792398 -18.791099 -18.788737 -18.782530 -18.761945 -14.159622 -14.113666 -14.105748 -14.038934 -10.053586 -10.051478 -10.045601 -10.039312 -10.022526 -10.013712 -10.009310 -10.006394 -6.537629 -6.530181 -6.525180 -4.754313 -4.754068 -4.753323 -4.747185 -4.746515 -4.745631 -4.741874 -4.741282 -4.740967 -1.081423 -1.034799 -1.026817 -1.017406 -1.000252 -0.998103 -0.975708 -0.972441 -0.963643 -0.956179 -0.953226 -0.941729 -0.928569 -0.919064 -0.912733 -0.906454 -0.853071 -0.847314 -0.773653 -0.749718 -0.697317 -0.673255 -0.647623 -0.639110 -0.616351 -0.604032 -0.598538 -0.592149 -0.578337 -0.557888 -0.539660 -0.534293 -0.530620 -0.524455 -0.519209 -0.515450 -0.499210 -0.496159 -0.492471 -0.469284 -0.462429 -0.458351 -0.457707 -0.449197 -0.442288 -0.429016 -0.427366 -0.423542 -0.420017 -0.411404 -0.402300 -0.399405 -0.385574 -0.376764 -0.374391 -0.367550 -0.359664 -0.354931 -0.348196 -0.347333 -0.340355 -0.331994 -0.329045 -0.324756 -0.322962 -0.315116 -0.313054 -0.311003 -0.308750 -0.306590 -0.302221 -0.298198 -0.297322 -0.293634 -0.287979 -0.282828 -0.282076 -0.278176 -0.276543 -0.272592 -0.255861 -0.251040 -0.233304 -0.124898 -0.117765 -0.109451 -0.091250 -0.057134 -0.038520 -0.034272 -0.029283 -0.021569 -0.018831 -0.002017 0.002056 0.008353 0.017540 0.025252 0.036140 0.040224 0.043426 0.045258 0.048181 0.055729 0.062532 0.070205 0.071714 0.077446 0.081344 0.083813 0.093063 0.102451 0.103408 0.109265 0.113346 0.138396 0.139654 0.149352 0.153464 0.157225 0.163841 0.171883 0.175419 0.182525 0.188905 0.198000 0.200152 0.211245 0.226848 0.237823 0.241554 0.243334 0.253819 0.263435 0.277619 0.282552 0.299680 0.304301 0.308964 0.315809 0.320491 0.326606 0.334005 0.339335 0.347071 0.350224 0.358548 0.361472 0.364498 0.366830 0.382265 0.383789 0.390585 0.393811 0.400924 0.411239 0.418063 0.422304 0.424234 0.433203 0.446445 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74227 1.22730 0.95399 1.02726 1.06274 0.19122 1.82780 1.82858 1.83151 0.16611 0.16574 0.16447 0.52855 0.54193 0.58301 0.30099 0.29473 0.16054 0.74226 1.22732 0.95368 1.02819 1.05094 0.20388 1.82794 1.83129 1.82872 0.16609 0.16443 0.16576 0.53016 0.57973 0.54335 0.26226 0.16435 0.26769 0.74224 1.22736 0.95330 1.02893 1.04180 0.19261 1.82917 1.82818 1.83115 0.16583 0.16599 0.16483 0.54543 0.53306 0.57615 0.27124 0.25077 0.19204 1.13244 0.85927 0.95280 0.91234 1.29676 0.97220 1.13194 0.45206 0.17390 0.34058 1.13228 0.85956 0.93635 0.91936 0.98750 1.18322 1.28511 0.24612 0.44869 0.48346 1.13234 0.85944 0.94626 0.91629 1.03324 1.09752 1.31392 0.25703 0.38979 0.48914 1.13248 0.85928 0.94433 0.97005 1.12014 1.14464 1.12019 0.38079 0.40240 0.41865 1.13251 0.85932 0.93496 0.98628 0.96092 1.14128 1.28047 0.37403 0.51849 0.54999 1.13238 0.85944 0.94106 0.96328 1.14364 1.12134 1.16803 0.43274 0.41265 0.48516 1.13276 0.85899 0.97172 1.00870 1.16114 1.18798 0.95426 0.47269 0.47893 0.33901 1.13251 0.85932 0.93514 0.99074 1.20637 1.03037 1.14680 0.52182 0.42754 0.48387 1.13256 0.85914 0.97902 0.86097 1.24609 1.02542 1.09262 0.42811 0.25036 0.34874 1.13241 0.85937 0.94294 0.96997 1.19925 1.14543 1.07905 0.48265 0.41095 0.42073 1.13269 0.85910 0.96207 1.01307 1.18620 0.95454 1.18542 0.51741 0.33683 0.49546 1.13251 0.85928 0.94708 0.98443 1.13044 1.07525 1.17816 0.45172 0.40555 0.50796 1.13238 0.85947 0.94285 0.95154 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0.04829 1.17449 0.81418 0.79180 0.20404 0.84772 0.84175 0.81387 0.12225 0.06061 0.15547 0.51369 0.24062 0.51110 0.18260 0.51075 0.20310 0.50887 0.17935 0.51365 0.25094 0.50698 0.22270 0.47912 0.14230 0.46499 0.14937 0.49548 0.17070 0.43003 0.12882 0.45978 0.12805 0.48611 0.16653 0.41861 0.13769 0.41325 0.16072 0.46499 0.12531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P P P O O O O O O O O O O O O O O N N N N C C C C C C C C H H H H H H H H H H H H H H H 1.401286 1.461955 1.459931 -0.224285 -0.481638 -0.434979 -0.492968 -0.738237 -0.659712 -0.566178 -0.734480 -0.223030 -0.642751 -0.642776 -0.672369 -0.635341 -0.768271 -0.134566 0.001494 -0.389177 -0.628757 -0.176853 -0.166668 -0.073146 -0.078347 -0.311674 0.010757 0.133165 0.173819 0.245699 0.306300 0.286151 0.311780 0.235411 0.270324 0.378584 0.385633 0.333812 0.441146 0.412166 0.347361 0.443700 0.426024 0.409703 0.00000 2.29090324e+00 -2.63477706e-01 5.26579237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8229 -0.6697 1.3384 6.0122 -148.9463 -240.7737 -206.0061 5.4132 0.2965 -6.2169 49.6291 -42.1983 -7.4307 5.4132 0.2965 -6.2169 306.4902 -83.5297 -55.8917 53.3398 39.1599 -65.0431 69.6912 -47.7590 60.0843 -44.6892 -7749.9576 -7346.2762 -1412.2515 815.9820 71.1481 1051.6352 -479.2120 276.8480 -218.3556 -2867.9846 -1968.8059 -1448.4877 65.8515 122.3756 268.2569 0 -2607.7066099 6.237E-9 1.677E-4 36.8979956,-31.3734239,-5.5245718,4.0245939,0.2204145,-4.6221345 C01 [X(C8H15N4O14P3)] 2.2909032 -0.2634777 0.5265792 @ -0.000168221 0.000483821 0.000856337 0.000259695 -0.000149344 -0.000434349 0.000137183 0.000179576 0.000167829 0.000000772 -0.000050105 0.000003425 0.000087478 0.000050038 0.000011519 -0.000074767 -0.000006642 -0.000100729 0.000164792 0.000129921 -0.000334294 -0.000300639 -0.000010326 -0.000719893 -0.000107100 -0.000114355 -0.000106682 -0.000055704 -0.000014200 0.000009168 -0.000322387 -0.000005351 0.000598682 0.000019547 -0.000067897 -0.000013827 0.000065264 0.000049070 0.000152255 -0.000000554 -0.000103643 0.000003539 -0.000267093 0.000012290 0.000025806 0.000112524 0.000031308 -0.000055850 0.000048071 0.000058531 -0.000148912 -0.000169077 -0.000115142 -0.000243111 0.000046262 -0.000017416 0.000082494 0.000226702 -0.000078394 -0.000051559 0.000002995 -0.000073285 0.000021644 -0.000106823 -0.000052137 -0.000093784 0.000053946 -0.000022678 0.000137297 -0.000029532 0.000225738 0.000216652 0.000090469 0.000134126 0.000126057 0.000261407 -0.000557493 -0.000184989 0.000105693 -0.000068344 0.000070281 -0.000065424 0.000027402 0.000037746 0.000033259 0.000129173 -0.000040253 0.000048818 0.000001200 0.000026808 0.000001373 0.000014590 -0.000001667 -0.000014940 0.000016816 -0.000012642 -0.000025580 -0.000004365 -0.000004249 -0.000014935 0.000035380 0.000062944 -0.000000481 -0.000001283 0.000009204 0.000001808 0.000019961 0.000006736 -0.000047975 0.000036876 0.000064359 0.000000690 0.000006274 -0.000001761 0.000091237 -0.000013623 -0.000008275 -0.000035863 0.000030430 0.000028053 0.000000273 0.000001764 -0.000000195 0.000015184 -0.000056603 0.000018541 -0.000048995 -0.000037620 -0.000190017 -0.000019353 -0.000054037 0.000009662 469.02528299999994 AuxInfo=1/0/N:26,27,24,22,23,29,28,25,21,20,19,18,5,6,12,16,15,17,9,10,13,14,7,4,11,8,3,1,2/E:(17,18)/CRV:2.3,6.3,7.3,11.2,15.1,17.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:44P4P4P4OOOOOOO1OO1OO1O1OO1NN2NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;s2s3;;s2;s2;s3;s3;s3;;s18;;;s5;s6s22;s4s22;s4s18s23;s7s24;s18s20;s19s20;s12s21s28;s22;s23;s24;s25;s26;s26;s5;s6;s27;s9;s21;s21;s13;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000122108 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C8H15N4O14P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 469.02528299999994 0 1 AuxInfo=1/0/N:26,27,24,22,23,29,28,25,21,20,19,18,5,6,12,16,15,17,9,10,13,14,7,4,11,8,3,1,2/E:(17,18)/CRV:2.3,6.3,7.3,11.2,15.1,17.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:44P4P4P4OOOOOOO1OO1OO1O1OO1NN2NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;s2s3;;s2;s2;s3;s3;s3;;s18;;;s5;s6s22;s4s22;s4s18s23;s7s24;s18s20;s19s20;s12s21s28;s22;s23;s24;s25;s26;s26;s5;s6;s27;s9;s21;s21;s13;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9030.inp" -scrdir="/scratch/" chk=000122108-Freq.chk nprocshared=8 mem=21GB #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 000122108 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 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 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| 0.000871 0.000182 0.127233 0.025988 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.423321e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3855.3104099974 344 792 344 124 124 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.02528299999994 AuxInfo=1/0/N:26,27,24,22,23,29,28,25,21,20,19,18,5,6,12,16,15,17,9,10,13,14,7,4,11,8,3,1,2/E:(17,18)/CRV:2.3,6.3,7.3,11.2,15.1,17.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:44P4P4P4OOOOOOO1OO1OO1O1OO1NN2NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;s2s3;;s2;s2;s3;s3;s3;;s18;;;s5;s6s22;s4s22;s4s18s23;s7s24;s18s20;s19s20;s12s21s28;s22;s23;s24;s25;s26;s26;s5;s6;s27;s9;s21;s21;s13;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084971 0.000000 5.351902 3.095468 0.000000 4.594121 6.611277 6.955361 0.000000 6.429363 9.033136 9.713688 3.043798 0.000000 7.200193 9.214947 9.145638 3.479049 2.555514 0.000000 1.729270 4.288627 5.787242 2.908937 4.913420 5.769014 0.000000 1.771742 1.751067 3.593704 4.968269 7.295564 7.514560 2.671588 0.000000 1.688054 3.308943 5.879277 5.430943 7.356235 8.430456 2.665511 2.711710 0.000000 1.582494 3.948673 6.307422 5.378973 6.578278 7.371551 2.765809 2.829419 2.843668 0.000000 4.281016 1.725349 1.791242 6.733619 9.484319 9.397175 4.988568 2.685761 4.411028 5.395989 0.000000 7.479757 7.388678 5.862554 6.555939 8.007870 6.121504 7.093815 6.469554 8.945936 7.654449 7.120310 0.000000 4.053744 1.677950 3.310405 7.600892 9.815503 9.743417 5.365582 2.754404 4.639222 4.360956 2.698877 7.042141 0.000000 3.267421 1.590135 4.474416 7.257186 9.557335 10.116334 4.649397 2.727071 2.715745 4.127275 2.800151 8.911606 2.799041 0.000000 5.635804 4.131669 1.603228 6.070848 8.918993 8.163779 5.578177 4.026816 6.249998 6.722974 2.821631 5.218189 4.626927 5.464095 0.000000 6.806983 4.174366 1.697505 8.456799 11.305628 10.711244 7.314261 5.082657 7.068220 7.802350 2.663431 7.108215 4.296064 5.257615 2.656423 0.000000 5.259043 3.150711 1.631251 7.240768 9.695436 9.013291 5.905358 3.545916 6.116226 5.823908 2.693055 5.160933 2.577142 4.693637 2.740907 2.840256 0.000000 4.932155 6.075594 5.596435 2.377458 4.580628 3.584658 3.745172 4.554334 6.146341 5.601446 5.953643 4.221320 6.680678 7.180883 4.594560 7.136379 5.666828 0.000000 5.489168 6.350430 5.628290 3.644486 5.297247 3.822135 4.613840 4.931912 6.900678 5.879439 6.276133 2.922732 6.604276 7.629320 4.748427 7.179663 5.359383 1.400212 0.000000 4.947040 4.866836 3.570026 4.128712 6.692720 5.702800 4.359455 3.816088 6.043216 5.800109 4.333149 3.648294 5.326532 6.218383 2.512000 5.046814 3.770992 2.182518 2.267447 0.000000 6.352771 5.480093 3.813806 6.759761 8.769901 7.417011 6.420702 4.982355 7.665706 6.649984 5.150707 2.335712 4.958133 7.061369 3.653446 5.036647 2.884957 4.575569 3.649493 3.047570 0.000000 5.221117 7.752077 8.475900 2.395085 1.464192 2.504269 3.808240 6.002076 6.348999 5.309943 8.273578 6.887768 8.431368 8.372160 7.798639 10.110884 8.342060 3.553829 4.171671 5.561101 7.469692 0.000000 5.768936 7.818441 7.966188 2.449641 2.412371 1.440619 4.384660 6.102779 7.041690 5.968191 8.095198 5.599067 8.371052 8.696660 7.115162 9.577809 7.812762 2.562108 2.956917 4.688706 6.503850 1.576711 0.000000 4.023118 6.575544 7.486350 1.493740 2.496898 3.657063 2.431316 4.858198 4.968858 4.465665 7.071705 7.033427 7.472645 7.075097 6.870993 9.072602 7.541214 3.217501 4.179889 4.926626 7.165803 1.546910 2.466076 0.000000 5.350036 7.070677 6.950032 1.445808 3.200062 2.491244 3.841598 5.428897 6.448885 5.953217 7.086156 5.425047 7.817845 7.967183 5.940166 8.479082 7.076766 1.507217 2.555832 3.644812 6.034678 2.460479 1.565017 2.372416 0.000000 2.697313 5.348119 6.605745 2.531977 3.798550 4.615218 1.481710 3.623883 3.948315 2.983131 6.093018 6.620010 6.116142 5.875208 6.283870 8.235902 6.469352 3.344148 4.032099 4.533452 6.377043 2.525936 3.223158 1.532018 3.165664 0.000000 4.591180 5.202371 4.483635 2.845193 5.585961 4.875292 3.580568 3.876671 5.592682 5.563305 4.819370 4.560894 5.966541 6.323346 3.394807 5.951962 4.851116 1.358825 2.278994 1.354456 4.316782 4.572837 3.830575 3.821779 2.549352 3.730542 0.000000 5.459825 5.630697 4.452794 4.473418 6.524130 5.165428 4.896233 4.484899 6.805216 5.968306 5.350006 2.401103 5.761855 7.049286 3.612920 5.948975 4.169063 2.166553 1.356856 1.397814 2.452314 5.339063 4.257928 5.076663 3.622046 4.663371 2.214710 0.000000 6.424391 6.151109 4.649234 5.948556 7.766791 6.194615 6.146107 5.288055 7.827022 6.725799 5.857602 1.265241 5.878178 7.681818 4.072247 5.983952 3.988722 3.632440 2.514952 2.606282 1.372478 6.549994 5.415902 6.432780 5.019090 5.874080 3.688047 1.514582 0.000000 5.206359 7.845220 8.796989 3.354842 2.128988 3.092824 4.067920 6.115767 6.441521 4.962169 8.560845 7.043706 8.368450 8.439157 8.282964 10.470589 8.475960 4.201661 4.555955 6.059274 7.595809 1.106434 2.232077 2.222376 3.362960 2.625929 5.232918 5.689114 6.742917 0.000000 5.673588 7.544694 7.639972 3.194648 3.310020 2.057731 4.542580 5.870642 7.117816 5.688209 7.889031 4.806600 7.885760 8.537807 6.904160 9.281944 7.280498 2.566677 2.436878 4.438023 5.774131 2.234409 1.101614 3.060614 2.208288 3.318972 3.872019 3.734187 4.691872 2.425145 0.000000 4.245346 6.954864 8.108314 2.071434 2.650438 4.404470 2.674665 5.317457 4.852987 4.756987 7.494947 8.109784 8.000047 7.224350 7.530435 9.633416 8.278230 4.182298 5.241083 5.787851 8.145875 2.230092 3.403467 1.101305 3.252252 2.175261 4.614435 6.082736 7.468895 2.824826 4.100682 0.000000 6.331389 7.885591 7.461983 2.082433 3.550303 2.513412 4.779250 6.314246 7.318743 7.024046 7.712157 5.730289 8.676332 8.795731 6.273832 8.890466 7.723223 2.122307 3.087952 4.067696 6.546099 3.219339 2.211434 3.249993 1.101543 4.218882 2.982864 4.094316 5.448559 4.202124 2.947342 3.950914 0.000000 2.981841 5.179163 6.115184 2.852621 4.182226 4.377515 2.129150 3.450355 4.490297 3.099040 5.863374 5.582731 5.702709 5.974456 5.793733 7.795286 5.795528 2.790350 3.156947 3.870525 5.401471 2.749900 2.946745 2.203678 2.980334 1.107575 3.307840 3.764658 4.868631 2.749560 2.703289 3.111124 4.079028 0.000000 2.841795 5.752115 7.370546 3.474007 3.995140 5.128701 2.130946 4.121658 4.041527 2.605636 6.739565 7.329219 6.410337 6.106925 7.210780 8.997833 7.094502 4.365013 4.895330 5.529153 7.075147 2.814533 3.822625 2.169778 4.097294 1.107287 4.813285 5.548605 6.631819 2.514175 3.840410 2.509793 5.144648 1.789772 0.000000 6.633583 9.418421 10.359066 3.760410 0.986730 3.440214 5.213098 7.698022 7.467897 6.657145 10.000968 8.828985 10.212400 9.812949 9.657047 11.960823 10.308753 5.435956 6.138924 7.492645 9.512633 2.045612 3.282389 2.933084 4.107625 4.107303 6.387748 7.341066 8.564144 2.322306 4.060992 2.805533 4.511835 4.630214 4.056765 0.000000 7.454677 9.679214 9.796984 3.559597 1.895056 1.000525 5.939538 7.952714 8.562743 7.638347 9.910248 7.101595 10.315942 10.456633 8.816711 11.360095 9.738197 4.243843 4.685118 6.415642 8.307598 2.413402 1.974327 3.619759 2.923682 4.796645 5.451231 6.011900 7.118792 3.068631 2.808751 4.144867 2.876856 4.780338 5.217098 2.728412 0.000000 4.476608 5.123270 4.605830 2.694384 5.689772 5.363956 3.363090 3.875001 5.176036 5.676096 4.650931 5.618564 6.157840 6.046424 3.511772 5.955198 5.262278 2.179255 3.322439 2.187387 5.203599 4.815780 4.328604 3.798084 2.891836 3.838304 1.085213 3.271921 4.707130 5.572338 4.583445 4.366606 3.215129 3.717362 4.932827 6.437328 5.780051 0.000000 2.281156 2.739867 5.513118 6.240693 8.314045 9.249126 3.502582 2.733969 1.023921 3.334224 3.893640 9.188792 4.103113 1.790144 6.104319 6.538810 5.787313 6.712877 7.385180 6.287238 7.680993 7.258715 7.843394 5.886054 7.182898 4.804003 6.017583 7.110693 8.013669 7.343014 7.849043 5.832591 8.033735 5.204583 4.930959 8.460642 9.441305 5.608195 0.000000 5.688829 4.500698 2.881635 6.644090 8.854268 7.769131 5.935526 4.183054 6.892544 6.087307 4.157559 3.301964 3.994577 6.089184 3.013011 4.191102 1.864909 4.655223 3.982503 2.896264 1.038613 7.516446 6.717559 7.013258 6.130675 6.103677 4.160304 2.734662 2.171071 7.650189 6.062591 7.919082 6.715518 5.215963 6.794251 9.553244 8.596868 4.904862 6.818639 0.000000 7.223968 6.179365 4.422861 7.741480 9.636169 8.170329 7.385935 5.841962 8.541144 7.409709 5.852992 2.535345 5.436694 7.760590 4.410786 5.422070 3.349812 5.521199 4.491221 4.040693 1.022138 8.336501 7.332079 8.115091 6.956117 7.301532 5.318242 3.371230 2.034933 8.402314 6.535736 9.111734 7.437776 6.295011 7.942263 10.374864 9.093391 6.210545 8.503705 1.751880 0.000000 4.559919 2.260590 2.672242 7.538533 9.818547 9.475958 5.631547 3.036787 5.330841 4.907465 2.679630 6.209382 1.051820 3.652236 3.987916 3.731312 1.599040 6.312850 6.091603 4.754129 4.027224 8.419298 8.162741 7.551440 7.577496 6.268311 5.591255 5.111428 5.055581 8.402973 7.618022 8.189562 8.375859 5.705660 6.680495 10.301472 10.125816 5.906918 4.887812 3.051666 4.454216 0.000000 5.173672 4.420891 2.579461 4.981077 7.703918 6.814943 4.842505 3.759726 6.072149 6.151172 3.555443 4.192714 4.890694 5.809323 1.384607 3.953020 3.098334 3.265451 3.369635 1.131310 3.041762 6.574157 5.788721 5.790901 4.673587 5.290364 2.185065 2.295382 3.055959 7.064657 5.551786 6.559913 5.042512 4.702259 6.261176 8.477535 7.502986 2.623101 6.140310 2.635476 3.968479 4.258109 0.000000 6.938641 4.061616 2.308286 9.057932 11.884236 11.431041 7.641997 5.268324 7.051207 7.889523 2.715185 7.893328 4.108337 4.944573 3.525205 0.991576 3.210919 7.866430 7.930509 5.835554 5.722539 10.665195 10.239887 9.570579 9.177805 8.641702 6.687075 6.725425 6.748815 10.971699 9.934550 10.075870 9.650980 8.253171 9.324379 12.486872 12.054926 6.640086 6.399997 4.813972 6.062335 3.708629 4.777814 0.000000 C8H15N4O14P3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.02528299999994 AuxInfo=1/0/N:26,27,24,22,23,29,28,25,21,20,19,18,5,6,12,16,15,17,9,10,13,14,7,4,11,8,3,1,2/E:(17,18)/CRV:2.3,6.3,7.3,11.2,15.1,17.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:44P4P4P4OOOOOOO1OO1OO1O1OO1NN2NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;s2s3;;s2;s2;s3;s3;s3;;s18;;;s5;s6s22;s4s22;s4s18s23;s7s24;s18s20;s19s20;s12s21s28;s22;s23;s24;s25;s26;s26;s5;s6;s27;s9;s21;s21;s13;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1804903 0.1026034 0.0747602 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= 23436 NPrTT= 118021 LenC2= 18469 LenP2D= 53775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 2.38D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 319 319 319 319 319 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2606.44941687868 -2604.73674946066 1.712667418015 -2606.39577591799 -1.659026457328 -2607.36253676115 -0.966760843158 -2607.58989826288 -0.227361501729 -2607.68398685792 -0.094088595039 -2607.69990983523 -0.015922977312 -2607.70517833122 -0.005268495991 -2607.70623015133 -0.001051820113 -2607.70638595087 -0.000155799535 -2607.70639718915 -0.000011238287 -2607.70662077301 -0.000223583854 -2607.70661457283 0.000006200173 -2607.70662262533 -0.000008052491 -2607.70662247457 0.000000150751 -2607.70662270590 -0.000000231321 -2607.70662272832 -0.000000022428 -2607.70662272975 -0.000000001428 -2607.70662272983 -0.000000000077 -2607.70662272987 -0.000000000044 -2607.70662273 20 2.597883140567e+03 -1.386151221518e+04 4.800612041886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1781558132. IVT= 379022 IEndB= 379022 NGot= 2818572288 MDV= 1057545797 LenX= 1057545797 LenY= 1057427020 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= 59340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1781192464. 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= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 3.81D+02 4.93D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 1.63D+02 2.45D+00. 132 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 6.93D-01 8.31D-02. 132 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 8.68D-04 2.27D-03. 123 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 3.00D-07 3.55D-05. 23 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.70D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 6.30D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 677 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.215 -8.012 233.567 2.595 8.406 173.340 456.837 14.439 416.121 13.166 30.964 387.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5653.600S 2017-08-27T20:31:11.000+02:00 -76.56997 -76.56243 -76.55694 -18.83800 -18.83769 -18.83679 -18.83288 -18.83104 -18.83088 -18.81578 -18.81536 -18.79529 -18.79239 -18.79109 -18.78874 -18.78253 -18.76194 -14.15963 -14.11367 -14.10575 -14.03894 -10.05359 -10.05148 -10.04560 -10.03931 -10.02253 -10.01372 -10.00931 -10.00640 -6.53763 -6.53017 -6.52518 -4.75431 -4.75407 -4.75332 -4.74718 -4.74651 -4.74562 -4.74187 -4.74128 -4.74097 -1.08143 -1.03480 -1.02682 -1.01741 -1.00025 -0.99810 -0.97571 -0.97244 -0.96364 -0.95618 -0.95323 -0.94173 -0.92857 -0.91906 -0.91273 -0.90645 -0.85307 -0.84732 -0.77366 -0.74972 -0.69732 -0.67326 -0.64763 -0.63911 -0.61635 -0.60403 -0.59854 -0.59215 -0.57834 -0.55789 -0.53966 -0.53429 -0.53062 -0.52446 -0.51921 -0.51545 -0.49921 -0.49616 -0.49247 -0.46929 -0.46243 -0.45835 -0.45771 -0.44920 -0.44229 -0.42901 -0.42737 -0.42354 -0.42002 -0.41140 -0.40230 -0.39940 -0.38558 -0.37676 -0.37439 -0.36755 -0.35966 -0.35493 -0.34820 -0.34733 -0.34035 -0.33200 -0.32905 -0.32476 -0.32296 -0.31511 -0.31305 -0.31100 -0.30875 -0.30660 -0.30222 -0.29820 -0.29732 -0.29363 -0.28798 -0.28283 -0.28208 -0.27817 -0.27655 -0.27259 -0.25586 -0.25104 -0.23330 -0.12490 -0.11776 -0.10945 -0.09125 -0.05713 -0.03852 -0.03428 -0.02927 -0.02159 -0.01883 -0.00203 0.00205 0.00836 0.01755 0.02524 0.03613 0.04023 0.04344 0.04529 0.04821 0.05572 0.06255 0.07021 0.07172 0.07745 0.08134 0.08381 0.09305 0.10245 0.10342 0.10925 0.11336 0.13840 0.13966 0.14935 0.15347 0.15722 0.16384 0.17186 0.17542 0.18253 0.18890 0.19801 0.20014 0.21124 0.22684 0.23782 0.24156 0.24332 0.25382 0.26332 0.27765 0.28253 0.29967 0.30433 0.30898 0.31583 0.32050 0.32659 0.33401 0.33931 0.34707 0.35023 0.35856 0.36146 0.36454 0.36683 0.38231 0.38380 0.39061 0.39381 0.40092 0.41126 0.41809 0.42232 0.42427 0.43320 0.44644 0.44917 0.46255 0.46849 0.46926 0.47417 0.48864 0.49505 0.50308 0.51072 0.52161 0.54641 0.55369 0.56685 0.56873 0.57572 0.58888 0.59023 0.59630 0.60719 0.61401 0.62776 0.63194 0.63575 0.64241 0.65046 0.65780 0.67594 0.68904 0.69863 0.70349 0.71301 0.71814 0.72795 0.73068 0.74501 0.74825 0.76121 0.77035 0.77199 0.78579 0.79399 0.80744 0.81635 0.81985 0.82158 0.83017 0.83356 0.83824 0.84675 0.85545 0.86712 0.87527 0.88492 0.90128 0.90527 0.91840 0.92719 0.93291 0.93889 0.95448 0.96362 0.97071 0.97937 0.99264 0.99976 1.00416 1.01317 1.01592 1.04561 1.05831 1.06666 1.08071 1.09161 1.10081 1.12114 1.13579 1.14275 1.16192 1.18719 1.19471 1.23915 1.27726 1.30128 1.31092 1.32438 1.33845 1.35327 1.43684 1.44182 1.47295 1.49703 1.51198 1.53281 1.57864 1.59079 1.65152 1.65992 1.70981 1.72909 1.77076 1.80060 4.53137 4.54806 4.56595 4.56833 4.62892 4.63843 4.64485 4.68545 4.69403 6.05677 6.10763 6.14344 22.30749 22.36349 22.39323 22.46234 22.50321 22.52607 22.57466 22.58828 31.35466 31.42206 31.44314 31.46014 41.34752 41.36434 41.39642 41.40341 41.41677 41.42548 41.43878 41.46751 41.48707 41.49873 41.51817 41.52277 41.52473 41.53842 166.38119 166.44588 166.49001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P P P O O O O O O O O O O O O O O N N N N C C C C C C C C H H H H H H H H H H H H H H H 1.401428 1.462191 1.460210 -0.224205 -0.481517 -0.434949 -0.493018 -0.738341 -0.659734 -0.566228 -0.734578 -0.223056 -0.642794 -0.642815 -0.672428 -0.635395 -0.768389 -0.134735 0.001521 -0.389251 -0.628776 -0.177121 -0.166650 -0.073096 -0.078342 -0.311717 0.010916 0.133245 0.173829 0.245706 0.306275 0.286169 0.311827 0.235402 0.270327 0.378570 0.385639 0.333711 0.441151 0.412222 0.347356 0.443678 0.426059 0.409702 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 23 24 25 26 27 28 29 P P P O O O O O O O O O O O O O O N N N N C C C C C C C C 1.401428 1.462191 1.460210 -0.224205 -0.102947 -0.049310 -0.493018 -0.738341 -0.218583 -0.566228 -0.734578 -0.223056 -0.199116 -0.642815 -0.672428 -0.225693 -0.768389 -0.134735 0.001521 0.036808 0.130801 0.068586 0.139625 0.213072 0.233485 0.194013 0.344627 0.133245 0.173829 0.00000 2.20434787e+00 -6.05808561e-01 -6.05815786e-01 2.84215033e+02 -8.01225756e+00 2.33566887e+02 2.59499878e+00 8.40641320e+00 1.73339984e+02 -4.2614 -0.0013 -0.0011 0.0006 2.9740 4.5673 19.1823 34.3548 37.4837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8102 34.3232 37.4187 42.1446 54.1972 56.9974 67.6671 82.5322 90.1841 97.6199 109.0404 113.8721 131.5271 140.8389 149.5491 160.6790 171.3227 172.3466 179.7027 189.3388 207.5903 209.0300 218.0415 224.4491 233.2044 246.5754 267.3011 274.9910 291.9648 305.3035 308.9951 326.0597 334.2662 345.4165 352.7153 358.7185 375.9746 381.2056 402.3514 424.8022 434.4238 445.7211 461.0172 501.5282 524.0440 536.6516 544.0140 572.0050 585.7608 589.0294 623.6181 654.4347 677.8803 690.2355 698.0373 704.4573 709.0268 721.8215 732.7342 736.3375 766.7985 785.0820 792.7969 802.6041 822.3651 835.3659 845.6873 860.6785 885.5785 904.6416 932.0513 938.3957 962.0069 971.6158 975.7894 988.3289 1012.9201 1020.4915 1027.3218 1045.7896 1052.0670 1055.6979 1061.8909 1065.0016 1098.6169 1111.8804 1149.9822 1177.8997 1219.1401 1230.8780 1232.0323 1237.6831 1240.8042 1250.3879 1271.7483 1289.7150 1310.1724 1311.6632 1321.5064 1332.0035 1338.1013 1359.6424 1370.7002 1385.4981 1403.3341 1419.6783 1469.1704 1486.8288 1546.3313 1599.2905 1664.9296 2006.2823 2605.7252 2985.1906 3024.6455 3032.9738 3045.4790 3071.7356 3081.4877 3094.7209 3248.4143 3277.0360 3416.4817 3582.6990 3588.0551 3622.2577 10.8494 8.8490 13.1865 6.9966 9.5544 10.7732 7.3642 8.5506 8.7770 7.4728 5.1964 2.8206 4.6341 5.8724 5.1093 7.9738 5.7969 6.0456 1.6964 2.9883 5.0337 6.4704 5.4399 7.8161 8.8322 5.4981 7.9927 6.9354 6.1568 5.9404 8.9630 7.4059 4.5042 12.4454 8.7196 7.4418 9.9617 8.4319 8.3716 10.3797 8.7619 10.1748 9.1411 4.8244 1.9083 3.1684 2.5639 5.5793 3.4459 2.6075 3.7786 3.6620 9.0372 3.4188 2.2117 2.0203 5.5810 7.0933 7.8703 6.1096 7.8569 12.7915 3.5696 8.5544 3.9105 2.8073 1.1229 1.5769 5.5009 1.3866 2.8369 3.7810 5.5994 4.6825 3.7501 2.2984 5.8600 7.8907 3.0542 1.8212 3.6796 2.6933 2.6528 3.9670 4.1436 2.7359 1.1837 1.8779 1.4582 1.2114 1.3786 1.4592 2.1810 1.2883 1.4044 1.3091 2.1025 1.3463 1.4153 1.5093 1.3993 2.4520 1.2769 1.3188 1.2015 3.7993 1.0776 4.6649 1.5699 3.0013 1.5566 1.2271 1.0709 1.0570 1.0873 1.0688 1.1053 1.0874 1.0872 1.0897 1.0712 1.1040 1.0641 1.0846 1.0670 1.0675 0.0023 0.0061 0.0109 0.0073 0.0165 0.0206 0.0199 0.0343 0.0421 0.0420 0.0364 0.0215 0.0472 0.0686 0.0673 0.1213 0.1002 0.1058 0.0323 0.0631 0.1278 0.1666 0.1524 0.2320 0.2830 0.1970 0.3365 0.3090 0.3092 0.3262 0.5042 0.4639 0.2965 0.8749 0.6391 0.5642 0.8297 0.7219 0.7985 1.1036 0.9743 1.1910 1.1447 0.7150 0.3088 0.5376 0.4471 1.0755 0.6966 0.5330 0.8658 0.9241 2.4468 0.9597 0.6349 0.5907 1.6531 2.1775 2.4896 1.9517 2.7219 4.6452 1.3219 3.2467 1.5581 1.1542 0.4732 0.6882 2.5418 0.6686 1.4520 1.9617 3.0532 2.6044 2.1038 1.3228 3.5424 4.8416 1.8991 1.1735 2.3996 1.7685 1.7624 2.6510 2.9466 1.9928 0.9223 1.5351 1.2769 1.0813 1.2329 1.3170 1.9784 1.1867 1.3383 1.2829 2.1263 1.3647 1.4562 1.5777 1.4762 2.6707 1.4134 1.4916 1.3941 4.5117 1.3705 6.0760 2.2117 4.5229 2.5422 2.9102 4.2840 5.5500 5.8605 5.7928 6.0401 6.0453 6.0825 6.1489 6.6596 6.9855 7.3180 8.2022 8.0934 8.2524 1.9122 3.9102 0.2427 4.8783 0.9104 0.8430 3.0501 1.8391 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