Gaussian 09 GINC-KIMIK2019 CBGUSER 000086478 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.13319999999993 0 1 AuxInfo=1/0/N:13,11,12,8,9,14,6,7,10,15,4,5,3,2,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:10.3,13.2,14.4,15.1/rA:37O1N4N2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2;s2;s6;s7;s2;s8;s9;s11s12;s3s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20732.inp" -scrdir="/scratch/" chk=000086478.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 2 6 7 10 14 15 15 34 35 15 36 37 8 16 17 9 18 19 11 20 21 12 22 23 14 24 25 13 26 27 13 28 29 30 31 32 33 1.386 1.5172 1.5171 1.5051 1.4646 1.2964 1.375 1.0142 1.0142 1.3772 1.0143 1.0137 1.5273 1.0922 1.0947 1.5239 1.094 1.0985 1.5303 1.0984 1.0947 1.5297 1.0988 1.0956 1.5146 1.0948 1.0963 1.5307 1.0979 1.0974 1.5285 1.0948 1.0987 1.0953 1.0984 1.0961 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 14 15 15 34 15 15 36 2 2 2 8 8 16 2 2 2 9 9 18 6 6 6 11 11 20 7 7 7 12 12 22 2 2 2 14 14 24 8 8 8 13 13 26 9 9 9 13 13 28 11 11 11 12 12 30 3 3 3 10 10 32 3 3 4 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 6 7 10 7 10 10 15 34 35 35 36 37 37 8 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 10 32 33 32 33 33 4 5 5 108.2368 107.6202 107.2361 113.7985 109.1262 110.5828 116.7055 121.09 121.5319 117.378 120.9692 122.3365 116.6942 115.2233 108.4942 105.205 113.7024 105.591 108.0142 118.4367 106.7834 104.3621 112.0335 108.6182 105.6478 114.1955 107.5146 112.3536 106.262 110.2768 105.6446 118.179 106.4146 110.5922 106.9678 108.6368 105.203 110.8193 107.651 107.0084 111.3714 110.7956 109.0404 116.7274 107.4429 109.3839 107.4548 109.4339 105.8218 115.7476 110.4877 106.5436 110.8739 107.9004 104.5495 114.5102 110.9036 106.3786 111.6799 107.2256 105.521 109.3944 109.6383 107.3952 110.5049 111.3113 108.5325 120.2726 127.9025 111.825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 7 7 7 15 15 15 14 14 34 34 35 35 36 36 37 37 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 14 24 25 14 24 25 14 24 25 10 32 33 4 5 3 5 3 5 3 4 3 4 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 26 27 13 26 27 13 26 27 13 28 29 13 28 29 13 28 29 3 32 33 3 32 33 3 32 33 12 30 31 12 30 31 12 30 31 11 30 31 11 30 31 11 30 31 -69.0923 162.1438 46.7504 50.4883 -78.2756 166.3309 174.5181 45.7542 -69.6393 -179.3979 53.09 -58.5047 60.6726 -66.8395 -178.4342 -62.5666 169.9213 58.3266 -54.5347 -176.5486 66.3642 62.4912 -59.5228 -176.61 -171.6032 66.3829 -50.7043 179.7946 -58.8786 58.8601 -179.9976 0.0046 0.0296 -179.9723 179.937 -0.0649 179.9742 -0.0237 0.066 -179.9319 -106.4499 135.9226 20.1037 19.6893 -97.9382 146.2429 137.928 20.3005 -95.5184 -68.2894 171.5144 57.7657 56.6986 -63.4975 -177.2462 173.0188 52.8227 -60.9261 68.5118 -170.8085 -56.383 -173.145 -52.4653 61.9601 -59.1138 61.5659 175.9914 -39.541 87.5083 -159.4907 80.3684 -152.5823 -39.5813 -166.5371 -39.4878 73.5132 -177.8373 61.3615 -59.312 -58.0255 -178.8266 60.4998 63.5319 -57.2693 -177.9428 -69.6523 57.8471 172.1031 169.6743 -62.8263 51.4297 55.2173 -177.2833 -63.0273 99.5594 -27.5428 -142.677 -27.2961 -154.3983 90.4675 -141.2319 91.6659 -23.4683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8233 LenP2D= 27044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.43D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 107 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00256 0.00397 0.00466 0.00558 0.00569 0.00682 0.00784 0.01019 0.01124 0.01684 0.01984 0.02065 0.02254 0.02855 0.03201 0.03259 0.03510 0.03759 0.03898 0.04317 0.04414 0.04508 0.04579 0.04678 0.04787 0.04870 0.04942 0.05288 0.05307 0.05794 0.06189 0.06415 0.06896 0.07183 0.07616 0.08039 0.08376 0.08676 0.08872 0.08942 0.08999 0.09341 0.09429 0.09589 0.09978 0.10817 0.11215 0.11779 0.12498 0.12730 0.12941 0.13503 0.13781 0.14432 0.14828 0.15522 0.16080 0.16238 0.17733 0.19500 0.21427 0.21744 0.22591 0.23776 0.24004 0.25209 0.27285 0.27995 0.28181 0.28448 0.28881 0.29752 0.30068 0.30219 0.31348 0.31887 0.33370 0.33475 0.33774 0.33841 0.33874 0.33913 0.33938 0.33976 0.34076 0.34152 0.34171 0.34283 0.34314 0.34425 0.34570 0.35020 0.35174 0.35821 0.36867 0.40666 0.40954 0.44438 0.45337 0.46222 0.47417 0.50448 0.50929 0.74409 RFO step: Lambda=-1.56629770D-07. 1 2 3 0.00118063 0.00000134 0.00000000 0.00000101 0.00000053 0.00000053 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 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 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 2.72540 2.91889 2.90319 2.90531 2.79124 2.48194 2.65502 1.92505 1.92576 2.65592 1.92466 1.92200 2.91396 2.08986 2.08017 2.91081 2.07912 2.08464 2.93088 2.09248 2.09284 2.93980 2.09699 2.09328 2.90365 2.08887 2.08274 2.93412 2.09625 2.09939 2.93948 2.09263 2.09337 2.09536 2.09424 2.10106 2.10166 1.89078 1.85002 1.92049 1.97610 1.91332 1.91187 2.07391 1.99943 2.08011 2.05216 2.08623 2.07003 2.04696 1.97370 1.90829 1.79383 1.95844 1.92294 1.89860 2.08439 1.81897 1.79695 1.95339 1.93419 1.85694 2.02984 1.87774 1.87559 1.86819 1.97063 1.82937 2.05697 1.82144 1.93132 1.87869 1.91841 1.84157 1.96062 1.91561 1.86028 1.93194 1.88884 1.90430 2.07448 1.87498 1.89099 1.88170 1.88168 1.84783 2.01197 1.93226 1.86601 1.90198 1.90670 1.83640 2.01587 1.91940 1.86378 1.91930 1.89351 1.84308 1.86113 2.01659 1.92719 1.85648 1.92369 1.87697 2.08686 2.21850 1.97778 -1.12628 2.96117 0.94646 0.92040 -1.27534 2.99314 3.06095 0.86521 -1.14950 3.11629 0.92048 -1.01547 1.04587 -1.14994 -3.08589 -1.09549 2.99189 1.05594 -0.77235 -2.92966 1.29355 1.30539 -0.85192 -2.91190 -2.79957 1.32631 -0.73367 -2.72274 -0.66406 1.47051 3.00994 -0.12122 -0.03567 3.09686 2.52917 -0.62149 2.68003 -0.45168 -0.03160 3.11987 -1.83552 2.35379 0.39221 0.33307 -1.76080 2.56080 2.45135 0.35748 -1.60410 -1.23556 2.96573 0.99257 0.89501 -1.18688 3.12315 2.96480 0.88291 -1.09025 1.12043 -3.02259 -1.03360 -3.06375 -0.92358 1.06540 -1.05966 1.08050 3.06949 -0.66465 1.50412 -2.78770 1.38690 -2.72752 -0.73615 -2.89893 -0.73016 1.26121 3.07838 0.91708 -1.11261 -1.05664 3.06525 1.03556 1.02941 -1.13189 3.12160 -1.13253 1.05200 3.04362 3.01384 -1.08482 0.90680 1.02609 -3.07257 -1.08095 1.68827 -0.49631 -2.50408 -0.49627 -2.68085 1.59456 -2.49397 1.60463 -0.40314 -0.00005 0.00002 0.00003 -0.00003 0.00000 -0.00009 0.00004 0.00010 0.00008 -0.00010 -0.00007 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00001 0.00006 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00007 -0.00001 0.00001 0.00006 -0.00012 0.00002 -0.00004 -0.00008 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00001 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0.00005 0.00005 0.00007 0.00004 0.00000 0.00002 -0.00002 0.00022 0.00020 0.00025 0.00015 0.00013 0.00018 0.00015 0.00013 0.00018 0.00004 0.00007 0.00005 0.00004 0.00008 0.00005 0.00004 0.00008 0.00005 -0.00011 -0.00012 -0.00011 -0.00012 -0.00014 -0.00013 -0.00009 -0.00011 -0.00010 -0.00017 0.00011 0.00009 -0.00016 -0.00011 -0.00014 -0.00005 0.00023 0.00016 -0.00037 -0.00021 -0.00010 0.00006 0.00000 -0.00006 -0.00008 -0.00010 0.00004 0.00006 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00019 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00002 -0.00009 -0.00004 0.00020 -0.00015 0.00003 0.00004 -0.00008 0.00022 -0.00015 0.00053 0.00002 0.00062 0.00026 0.00009 -0.00006 0.00002 -0.00006 0.00013 0.00003 -0.00008 0.00006 -0.00020 0.00008 0.00015 -0.00008 -0.00002 0.00000 0.00004 -0.00006 0.00006 0.00001 -0.00004 -0.00012 -0.00006 -0.00005 -0.00009 0.00026 0.00007 0.00017 -0.00012 -0.00015 -0.00034 0.00017 0.00030 -0.00006 0.00000 0.00004 0.00006 0.00003 -0.00008 -0.00008 0.00002 0.00006 -0.00006 0.00010 -0.00003 -0.00006 -0.00006 0.00012 -0.00004 0.00006 -0.00001 -0.00012 0.00015 -0.00002 0.00007 0.00007 -0.00014 0.00009 -0.00017 0.00008 -0.00036 -0.00051 -0.00039 -0.00013 -0.00027 -0.00016 -0.00018 -0.00032 -0.00021 0.00023 0.00016 0.00023 0.00013 0.00006 0.00013 0.00011 0.00005 0.00012 -0.00037 0.00003 -0.00017 -0.00049 -0.00008 -0.00029 -0.00048 -0.00007 -0.00028 -0.00155 -0.00146 -0.00155 0.00001 -0.00028 -0.00017 0.00008 0.00050 0.00075 0.00231 0.00204 -0.00020 -0.00047 0.00006 -0.00005 0.00002 0.00014 0.00004 0.00010 0.00015 0.00004 0.00011 0.00014 0.00037 0.00035 0.00003 0.00027 0.00025 0.00005 0.00028 0.00026 0.00010 0.00014 0.00006 0.00019 0.00023 0.00015 0.00018 0.00022 0.00014 -0.00031 -0.00043 -0.00043 -0.00054 -0.00066 -0.00066 -0.00038 -0.00050 -0.00049 0.00048 0.00033 0.00043 0.00020 0.00005 0.00014 0.00047 0.00032 0.00041 -0.00008 -0.00024 -0.00021 -0.00009 -0.00024 -0.00022 -0.00004 -0.00019 -0.00016 0.00029 0.00045 0.00045 0.00037 0.00053 0.00053 0.00038 0.00054 0.00054 -0.00016 0.00012 0.00006 -0.00013 -0.00010 -0.00017 -0.00006 0.00026 0.00018 -0.00038 -0.00023 -0.00010 0.00006 0.00000 -0.00006 -0.00008 -0.00010 0.00004 0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00021 -0.00001 0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00000 0.00002 -0.00008 -0.00004 0.00018 -0.00014 0.00001 0.00000 -0.00001 0.00020 -0.00014 0.00059 -0.00010 0.00065 0.00023 0.00002 -0.00008 0.00003 -0.00007 0.00014 0.00006 -0.00010 0.00009 -0.00022 0.00011 0.00014 -0.00010 -0.00004 0.00001 0.00005 -0.00005 0.00005 0.00000 -0.00006 -0.00007 -0.00007 -0.00004 -0.00013 0.00026 0.00004 0.00013 -0.00014 -0.00011 -0.00037 0.00021 0.00029 -0.00003 -0.00002 0.00004 0.00007 0.00003 -0.00009 -0.00006 0.00002 0.00006 -0.00006 0.00010 -0.00006 -0.00005 -0.00007 0.00012 -0.00002 0.00005 -0.00002 -0.00012 0.00017 0.00000 0.00006 0.00008 -0.00019 0.00009 -0.00021 0.00013 -0.00026 -0.00041 -0.00027 -0.00007 -0.00022 -0.00008 -0.00007 -0.00022 -0.00008 0.00012 0.00005 0.00014 0.00005 -0.00001 0.00007 0.00005 -0.00001 0.00007 0.00016 0.00064 0.00042 0.00002 0.00050 0.00028 0.00002 0.00050 0.00029 -0.00184 -0.00174 -0.00186 0.00025 -0.00016 0.00009 0.00044 0.00065 0.00100 0.00245 0.00207 0.00018 -0.00020 0.00002 -0.00009 -0.00002 0.00012 0.00001 0.00007 0.00012 0.00001 0.00008 0.00011 0.00038 0.00038 0.00001 0.00028 0.00028 -0.00002 0.00025 0.00025 0.00010 0.00014 0.00005 0.00021 0.00025 0.00016 0.00017 0.00021 0.00012 -0.00025 -0.00035 -0.00038 -0.00049 -0.00059 -0.00062 -0.00038 -0.00048 -0.00051 0.00070 0.00053 0.00067 0.00035 0.00018 0.00032 0.00062 0.00045 0.00059 -0.00005 -0.00017 -0.00016 -0.00004 -0.00016 -0.00016 0.00001 -0.00011 -0.00011 0.00018 0.00033 0.00034 0.00024 0.00039 0.00040 0.00029 0.00044 0.00045 2.72524 2.91900 2.90325 2.90518 2.79114 2.48177 2.65496 1.92531 1.92594 2.65554 1.92444 1.92191 2.91403 2.08986 2.08012 2.91073 2.07902 2.08468 2.93094 2.09249 2.09283 2.93980 2.09701 2.09326 2.90386 2.08885 2.08276 2.93415 2.09623 2.09940 2.93950 2.09259 2.09333 2.09537 2.09424 2.10108 2.10158 1.89074 1.85020 1.92035 1.97610 1.91332 1.91186 2.07412 1.99929 2.08071 2.05206 2.08688 2.07026 2.04698 1.97363 1.90832 1.79376 1.95858 1.92300 1.89850 2.08449 1.81875 1.79706 1.95353 1.93409 1.85690 2.02984 1.87779 1.87554 1.86824 1.97063 1.82931 2.05690 1.82137 1.93128 1.87856 1.91867 1.84161 1.96075 1.91548 1.86017 1.93157 1.88905 1.90459 2.07445 1.87495 1.89103 1.88176 1.88171 1.84774 2.01191 1.93228 1.86606 1.90193 1.90680 1.83634 2.01582 1.91933 1.86390 1.91928 1.89356 1.84305 1.86101 2.01676 1.92719 1.85655 1.92377 1.87678 2.08695 2.21829 1.97791 -1.12655 2.96075 0.94618 0.92033 -1.27555 2.99306 3.06088 0.86499 -1.14958 3.11641 0.92053 -1.01533 1.04592 -1.14995 -3.08582 -1.09544 2.99187 1.05601 -0.77219 -2.92902 1.29397 1.30541 -0.85142 -2.91162 -2.79954 1.32681 -0.73338 -2.72458 -0.66579 1.46864 3.01018 -0.12138 -0.03558 3.09730 2.52981 -0.62049 2.68248 -0.44961 -0.03143 3.11967 -1.83550 2.35370 0.39219 0.33318 -1.76080 2.56087 2.45147 0.35749 -1.60402 -1.23544 2.96611 0.99296 0.89503 -1.18660 3.12343 2.96478 0.88316 -1.09000 1.12053 -3.02244 -1.03355 -3.06354 -0.92333 1.06556 -1.05949 1.08072 3.06961 -0.66490 1.50377 -2.78808 1.38641 -2.72811 -0.73677 -2.89930 -0.73064 1.26070 3.07908 0.91761 -1.11194 -1.05629 3.06543 1.03588 1.03003 -1.13144 3.12220 -1.13257 1.05184 3.04346 3.01379 -1.08498 0.90664 1.02610 -3.07268 -1.08106 1.68845 -0.49598 -2.50375 -0.49603 -2.68046 1.59496 -2.49368 1.60507 -0.40269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.008381 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.406950e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 2 6 7 10 14 15 15 34 35 15 36 37 8 16 17 9 18 19 11 20 21 12 22 23 14 24 25 13 26 27 13 28 29 30 31 32 33 1.4422 1.5446 1.5363 1.5374 1.4771 1.3134 1.405 1.0187 1.0191 1.4055 1.0185 1.0171 1.542 1.1059 1.1008 1.5403 1.1002 1.1031 1.551 1.1073 1.1075 1.5557 1.1097 1.1077 1.5365 1.1054 1.1021 1.5527 1.1093 1.1109 1.5555 1.1074 1.1078 1.1088 1.1082 1.1118 1.1121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 6 6 7 14 15 15 34 15 15 36 2 2 2 8 8 16 2 2 2 9 9 18 6 6 6 11 11 20 7 7 7 12 12 22 2 2 2 14 14 24 8 8 8 13 13 26 9 9 9 13 13 28 11 11 11 12 12 30 3 3 3 10 10 32 3 3 4 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 6 7 10 7 10 10 15 34 35 35 36 37 37 8 16 17 16 17 17 9 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 10 32 33 32 33 33 4 5 5 108.334 105.9985 110.0359 113.2219 109.6252 109.5418 118.8265 114.5586 119.1818 117.58 119.5321 118.6043 117.2822 113.0849 109.3369 102.7792 112.2104 110.1765 108.7819 119.4268 104.2193 102.9578 111.9207 110.8208 106.3948 116.3011 107.5863 107.4637 107.0392 112.909 104.8152 117.8559 104.3611 110.6563 107.641 109.9167 105.514 112.3351 109.7565 106.5859 110.6921 108.2228 109.1082 118.859 107.4282 108.3458 107.8132 107.8124 105.8727 115.2774 110.7101 106.9144 108.9756 109.2458 105.2177 115.5008 109.9735 106.7869 109.9676 108.4901 105.6004 106.6349 115.5422 110.42 106.3687 110.2194 107.5425 119.5685 127.1107 113.3184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 7 7 7 15 15 15 14 14 34 34 35 35 36 36 37 37 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 14 24 25 14 24 25 14 24 25 10 32 33 4 5 3 5 3 5 3 4 3 4 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 26 27 13 26 27 13 26 27 13 28 29 13 28 29 13 28 29 3 32 33 3 32 33 3 32 33 12 30 31 12 30 31 12 30 31 11 30 31 11 30 31 11 30 -64.5313 169.6623 54.228 52.7349 -73.0715 171.4943 175.3792 49.5728 -65.8614 178.55 52.7394 -58.1822 59.9238 -65.8869 -176.8084 -62.7668 171.4225 60.501 -44.2523 -167.857 74.1149 74.7933 -48.8114 -166.8394 -160.4033 75.992 -42.036 -156.0018 -38.0476 84.2538 172.4566 -6.9454 -2.0435 177.4372 144.9106 -35.6086 153.5544 -25.8793 -1.8108 178.7555 -105.1678 134.8623 22.4719 19.0833 -100.8866 146.7231 140.452 20.4821 -91.9083 -70.7923 169.9239 56.8702 51.2806 -68.0033 178.9431 169.8707 50.5869 -62.4668 64.1961 -173.1814 -59.2208 -175.54 -52.9175 61.0431 -60.7142 61.9084 175.8689 -38.0817 86.1796 -159.7235 79.4633 -156.2754 -42.1786 -166.0962 -41.8349 72.262 176.3781 52.5449 -63.7478 -60.5411 175.6257 59.333 58.9807 -64.8525 178.8548 -64.8891 60.2752 174.3868 172.6801 -62.1556 51.956 58.7904 -176.0453 -61.9337 96.7306 -28.4366 -143.4735 -28.4343 -153.6016 91.3616 -142.894 91.9388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.13319999999993 AuxInfo=1/0/N:13,11,12,8,9,14,6,7,10,15,4,5,3,2,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:10.3,13.2,14.4,15.1/rA:37O1N4N2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2;s2;s6;s7;s2;s8;s9;s11s12;s3s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.385992 0.000000 4.122794 3.768687 0.000000 6.285276 6.065488 2.316950 0.000000 5.105268 5.192578 2.402256 2.279310 0.000000 2.353479 1.517163 4.246382 6.392208 5.264872 0.000000 2.344276 1.517120 4.913634 7.227025 6.610506 2.541854 0.000000 3.018725 2.570824 5.748042 7.870535 6.564396 1.527254 3.020729 0.000000 3.764136 2.612616 5.405610 7.644461 7.340390 3.170397 1.523901 3.629370 0.000000 2.328658 1.505130 2.431530 4.746239 4.302981 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7.987577 7.235332 2.783959 1.100224 2.651065 2.201924 3.417421 3.101670 2.889426 2.726567 4.600476 6.848347 3.341171 3.667037 0.000000 2.502724 2.082594 4.790329 6.794850 6.378673 3.455851 1.103147 4.000973 2.190323 2.646025 4.601412 3.580388 4.080355 3.918608 5.822366 3.862029 4.158432 1.764249 0.000000 3.555667 3.377942 6.357949 8.605885 7.286848 2.153059 4.073352 1.107295 4.751122 4.599118 2.153608 4.305704 3.567953 4.967130 7.267780 2.799262 2.286700 3.681904 4.991389 0.000000 2.523020 2.551703 6.156031 8.423353 7.200356 2.151578 2.801788 1.107484 3.780593 4.059365 2.229180 3.754389 2.998933 4.737956 7.109847 3.037760 2.708687 2.129833 3.600822 1.754926 0.000000 4.481496 3.519301 6.270073 8.322702 8.273667 4.219489 2.109959 4.470390 1.109680 4.037692 4.231597 2.167450 3.014421 5.559375 7.485378 4.110479 5.235856 2.516332 2.384353 5.575564 4.398376 0.000000 4.209589 2.926233 4.863590 6.905394 7.077926 3.566244 2.191681 4.378093 1.107718 2.852920 4.382286 2.195731 3.557052 4.363607 6.139534 3.173124 4.440482 3.117023 2.558654 5.396103 4.602051 1.765218 0.000000 3.385127 2.175880 2.674906 4.905770 4.889941 2.666397 2.886114 4.112553 2.985458 1.105382 4.762999 3.684025 4.725400 2.187040 3.982853 2.338808 2.970402 3.858128 3.224665 4.812592 4.501124 3.952215 2.426787 0.000000 2.769936 2.132080 2.623064 4.615649 4.512568 3.441800 2.556906 4.681493 3.205689 1.102139 5.534435 4.451215 5.339011 2.152868 3.711870 3.617990 3.718525 3.538869 2.237445 5.464708 4.640223 3.836620 2.798865 1.798388 0.000000 4.965637 4.492471 7.981574 10.322653 9.307912 3.538803 4.356638 2.160226 4.495045 5.826652 1.109289 3.548254 2.166816 6.680004 9.068988 3.751083 4.247066 3.710522 5.371803 2.400734 2.549515 5.005535 5.391582 5.832712 6.494996 0.000000 4.976544 4.101792 7.071773 9.388486 8.617796 2.864854 4.213854 2.173549 4.024463 5.095702 1.110948 2.848812 2.168018 5.933722 8.219304 2.579307 3.572971 4.007177 5.315640 2.470386 3.120163 4.798101 4.638317 4.813623 5.904656 1.771674 0.000000 4.755324 3.415160 5.903859 8.141606 7.952971 2.902211 3.138868 3.263959 2.205639 3.878576 2.675225 1.107371 2.183135 5.110199 7.193690 2.115185 3.855880 3.525934 4.108337 4.096781 3.969036 3.067824 2.440079 3.267103 4.448189 3.708819 2.492008 0.000000 5.669015 4.432391 7.103985 9.263905 9.243822 4.317142 3.526145 4.377406 2.156396 4.959541 3.478366 1.107763 2.186939 6.386560 8.409020 3.753763 5.372396 3.773658 4.304703 5.331126 4.792432 2.341667 2.573289 4.442064 5.199968 4.262060 3.579684 1.759943 0.000000 4.472996 3.818356 7.472025 9.765986 9.121536 3.712015 2.844570 2.951230 2.690450 5.066969 2.194634 2.197056 1.108817 6.331206 8.651469 3.860827 4.750147 2.204985 3.688367 3.898959 2.852989 2.766711 3.770057 5.104721 5.346550 2.515885 3.092348 3.066156 2.745984 0.000000 5.773489 4.869038 8.218071 10.531204 10.021673 4.313285 4.132975 3.565205 3.474331 5.926394 2.152410 2.177422 1.108224 7.166789 9.460897 4.071437 5.325465 3.766813 5.096163 4.301086 3.941853 3.685353 4.328214 5.658614 6.369939 2.398609 2.466567 2.719018 2.310575 1.765945 0.000000 2.353745 2.690764 2.198654 4.029858 2.711794 3.494518 3.975439 4.693887 5.076462 2.135429 6.028733 5.972567 6.437691 1.111834 2.686812 4.071853 3.029789 4.542395 3.869647 5.025326 4.608310 5.857591 4.933794 3.070310 2.469973 6.833079 6.357747 5.764031 6.941203 6.477625 7.522619 0.000000 3.154976 2.841562 2.136554 4.211967 3.155283 2.872585 4.308214 4.272419 5.047241 2.186110 5.474584 5.546006 6.078851 1.112148 2.900323 3.113813 2.172102 4.923662 4.604024 4.445475 4.611888 6.038749 4.814126 2.529948 3.082612 6.355072 5.495729 5.023023 6.506876 6.421277 7.070314 1.794006 0.000000 6.520401 6.156312 2.486135 1.018693 3.255821 6.882889 6.999911 8.392372 7.328901 4.665586 9.345755 8.299160 9.399606 3.951257 2.049735 6.775125 6.562302 7.975121 6.699399 8.826167 8.596910 7.999055 6.516283 4.694906 4.492271 10.366034 9.349177 7.870075 8.892048 9.654337 10.344994 4.453725 4.524532 0.000000 7.065183 6.960282 3.203463 1.019069 2.575442 7.553042 8.029868 9.016549 8.569409 5.605834 10.138050 9.474493 10.416789 4.477653 2.099685 7.581160 6.997812 8.899219 7.763314 9.267205 9.199536 9.311542 7.871643 5.792177 5.593554 11.091640 10.129017 8.989817 10.181123 10.670155 11.399869 4.756311 4.831137 1.742844 0.000000 5.780333 6.170756 3.291493 2.542050 1.018488 6.811209 7.380030 8.062396 8.328196 5.210507 9.419604 9.271897 9.889262 3.824304 2.103272 7.198486 6.106509 8.019154 7.079797 8.184934 8.031992 9.064134 7.920864 5.815503 5.262664 10.221295 9.595405 8.918864 10.157654 9.980894 10.952504 3.515677 4.160191 3.536069 2.515841 0.000000 4.370792 4.791715 2.689439 3.280391 1.017080 5.248306 6.149630 6.432364 7.172580 4.068524 7.830264 7.966634 8.434496 2.578065 2.092480 5.724276 4.460141 6.690857 6.035732 6.482186 6.440926 7.995175 6.911069 4.737916 4.396124 8.588014 8.005280 7.591770 8.928409 8.561491 9.490175 2.186774 2.684717 4.108704 3.568166 1.738221 0.000000 1.3430131 0.2350364 0.2206397 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8171 LenP2D= 26664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.66D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -687.023936556083 -686.766900123245 0.257036432839 -687.282334812483 -0.515434689239 -687.440042458112 -0.157707645629 -687.475805376041 -0.035762917929 -687.478616869104 -0.002811493063 -687.479846584914 -0.001229715810 -687.479947387127 -0.000100802213 -687.479950168472 -0.000002781345 -687.479614252140 0.000335916333 -687.479615612903 -0.000001360763 -687.479615469091 0.000000143812 -687.479615855980 -0.000000386890 -687.479615879400 -0.000000023420 -687.479615881961 -0.000000002561 -687.479615882171 -0.000000000210 -687.479615882218 -0.000000000047 -687.479615882188 0.000000000030 -687.479615882 18 6.849692401220e+02 -3.775639916700e+03 1.316904412666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32311552e-01 -2.38430057e-01 -1.59108621e+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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002151263 -0.021456452 0.037596007 0.002019487 0.002682655 -0.006435964 0.010795700 0.017783980 -0.000211497 -0.024712251 0.013773056 -0.009761393 -0.000315006 -0.027765634 0.004017896 0.000991922 -0.011388123 -0.001329619 0.003679803 0.010377533 0.001440916 0.005403128 0.000861204 -0.008467496 -0.000301012 0.003409563 -0.001268986 0.000654458 0.007764480 -0.007105937 0.006308867 -0.003945462 0.005862885 0.003612185 0.007699081 -0.002949293 0.003830854 -0.003249680 -0.010580684 -0.017607017 0.003581998 -0.001821956 -0.001558688 0.008991476 -0.001371094 0.003908486 0.001755824 -0.009345991 -0.006419767 0.003663006 0.002690685 0.001090320 -0.005941105 0.000294183 -0.003943390 -0.000724070 0.003584542 -0.002296877 -0.005662487 0.001357651 -0.003699332 0.001630070 0.008000253 0.002847017 0.003306245 0.006058347 -0.006272971 0.005413069 -0.001161745 -0.004749475 0.005140935 -0.008140029 -0.002034691 0.000830630 0.002914796 0.005596951 -0.005764751 0.000192684 -0.002201818 0.000942180 -0.007451688 -0.003915330 -0.005375623 -0.005365482 0.002049586 0.005532042 -0.003361204 0.000898036 0.000970440 0.007888909 0.006825069 -0.000109314 -0.002411075 0.007768317 -0.004348280 0.008969330 0.008018532 -0.010917039 -0.005484692 0.005823195 0.000370204 0.001714913 -0.001296925 0.000034806 -0.000170207 -0.001001628 -0.002025001 0.000385149 0.002355527 0.002158544 0.001226887 0.037596007 0.007737397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.497832983602 -687.497866140539 -0.000033156937 -687.497866053609 0.000000086930 -687.497818030394 0.000048023215 -687.497817888999 0.000000141396 -687.497818329775 -0.000000440777 -687.497818661891 -0.000000332116 -687.497818667027 -0.000000005136 -687.497818667311 -0.000000000283 -687.497818667294 0.000000000016 -687.497818667348 -0.000000000053 -687.497818667 11 6.840206805420e+02 -3.736135059891e+03 1.297764943844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.662626 -14.100091 -14.004409 -13.996096 -13.949395 -9.987363 -9.921408 -9.919783 -9.917044 -9.904890 -9.901236 -9.895628 -9.892153 -9.891628 -9.888015 -0.920255 -0.881835 -0.787527 -0.779002 -0.740727 -0.711250 -0.706419 -0.672737 -0.631158 -0.623087 -0.571615 -0.536860 -0.533901 -0.515189 -0.488275 -0.480863 -0.474713 -0.446455 -0.429697 -0.419737 -0.414634 -0.407667 -0.395168 -0.385321 -0.376097 -0.371913 -0.370080 -0.342940 -0.337397 -0.332068 -0.316826 -0.313599 -0.305897 -0.302038 -0.295826 -0.286703 -0.275429 -0.269107 -0.261808 -0.215084 -0.188483 -0.173158 -0.129868 -0.127136 0.021404 0.048922 0.061760 0.074304 0.081300 0.084714 0.094612 0.098003 0.107022 0.110665 0.114154 0.116160 0.117012 0.122494 0.130969 0.137894 0.140701 0.152594 0.159505 0.160935 0.164152 0.172140 0.181670 0.184917 0.190559 0.197120 0.202240 0.210044 0.222679 0.232370 0.238765 0.240336 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0.21201 0.49381 0.19848 0.49320 0.16882 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 O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.459829 0.005317 -0.109498 -0.634431 -0.649857 -0.308640 -0.377469 -0.420783 -0.424807 -0.327405 -0.419076 -0.389527 -0.373110 -0.494819 0.205947 0.189512 0.240713 0.248875 0.247374 0.206410 0.250403 0.208218 0.226400 0.211357 0.242685 0.204350 0.193513 0.196390 0.209217 0.199114 0.196847 0.244415 0.207394 0.317075 0.292025 0.307713 0.337983 0.00000 -3.31000192e-01 3.00874041e-01 -9.96692365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8413 0.7647 -2.5333 2.7768 -63.4252 -90.0690 -99.9182 5.6457 -1.8913 2.8823 21.0456 -5.5982 -15.4474 5.6457 -1.8913 2.8823 -174.9257 10.8425 7.2435 -11.5529 -9.2329 6.2843 -4.6291 11.9727 2.2952 20.5071 -4152.3880 -781.8418 -460.5819 67.2442 137.8861 27.0359 19.6458 61.4755 37.6597 -964.7223 -947.4460 -208.6131 -105.8458 24.8238 19.1679 0 -687.4978187 5.052E-9 3.055E-5 15.6468783,-4.1621354,-11.484743,4.1974427,-1.4061042,2.1429233 C01 [X(C10H22N4O1)] -0.3310002 0.300874 -0.9966924 @ -0.000015749 0.000012581 -0.000052945 -0.000015946 -0.000010231 0.000039760 -0.000082949 -0.000075334 -0.000002172 0.000024522 -0.000097118 0.000025537 0.000012601 0.000092810 -0.000023065 0.000009292 -0.000009566 -0.000029156 0.000052099 0.000024709 -0.000010575 0.000016137 -0.000007645 0.000002680 -0.000028819 0.000011704 0.000000623 0.000041440 0.000040332 0.000040737 -0.000006954 0.000002679 0.000004070 0.000005047 0.000003712 0.000016785 0.000018179 0.000003735 0.000002457 -0.000028710 -0.000018783 -0.000058042 0.000087835 -0.000002803 0.000072234 -0.000021280 0.000003117 -0.000001039 0.000006399 0.000012425 -0.000013504 -0.000037395 -0.000005981 -0.000006644 0.000004299 0.000000579 0.000020600 0.000000140 -0.000006702 -0.000004361 -0.000010119 -0.000009599 -0.000005803 0.000004108 -0.000010954 0.000015959 0.000000616 -0.000001544 0.000033030 -0.000002116 -0.000026314 -0.000001671 0.000018088 -0.000006130 0.000025494 -0.000003275 -0.000003173 -0.000012888 0.000006273 0.000005419 -0.000005929 0.000010948 0.000009611 0.000013280 -0.000006601 -0.000003041 0.000005031 -0.000000513 -0.000010269 0.000000631 0.000005891 0.000006040 0.000014413 0.000008472 -0.000029337 -0.000005288 -0.000024899 0.000020637 0.000024316 0.000023747 0.000095549 -0.000029537 -0.000088373 0.000012154 -0.000028922 0.000051395 -0.000025234 -0.000054396 -0.000033831 0.000001965 -0.000011702 192.13319999999993 AuxInfo=1/0/N:13,11,12,8,9,14,6,7,10,15,4,5,3,2,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:10.3,13.2,14.4,15.1/rA:37O1N4N2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2;s2;s6;s7;s2;s8;s9;s11s12;s3s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000086478 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H22N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.13319999999993 0 1 AuxInfo=1/0/N:13,11,12,8,9,14,6,7,10,15,4,5,3,2,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:10.3,13.2,14.4,15.1/rA:37O1N4N2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2;s2;s6;s7;s2;s8;s9;s11s12;s3s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24835.inp" -scrdir="/scratch/" chk=000086478-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000555 0.000142 0.098153 0.028447 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.281836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.8515940010 194 448 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.13319999999993 AuxInfo=1/0/N:13,11,12,8,9,14,6,7,10,15,4,5,3,2,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:10.3,13.2,14.4,15.1/rA:37O1N4N2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2;s2;s6;s7;s2;s8;s9;s11s12;s3s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442219 0.000000 4.182548 3.809531 0.000000 6.264608 6.096750 2.349490 0.000000 5.038524 5.305342 2.434697 2.347880 0.000000 2.422243 1.544608 4.460833 6.792133 5.862266 0.000000 2.379401 1.536301 4.894268 7.090201 6.576399 2.572419 0.000000 2.998535 2.575143 5.949781 8.266374 7.155722 1.542004 3.028212 0.000000 3.831424 2.656716 5.448899 7.609759 7.479172 3.213769 1.540334 3.669589 0.000000 2.441928 1.537427 2.417047 4.701731 4.327490 2.518863 2.510781 3.912756 3.162481 0.000000 4.321026 3.608660 7.003603 9.351056 8.482523 2.627279 3.527092 1.550956 3.570273 4.839909 0.000000 4.634236 3.406451 6.326012 8.571530 8.348879 3.228169 2.651803 3.320244 1.555676 4.089155 2.628682 0.000000 4.673349 3.773775 7.220113 9.542920 8.972529 3.320464 3.075509 2.672234 2.627983 4.890930 1.552669 1.555506 0.000000 2.817414 2.553455 1.477062 3.700717 2.882465 3.165787 3.864929 4.585040 4.674607 1.536547 5.765459 5.469206 6.125832 0.000000 4.976207 4.892163 1.313385 1.404979 1.405452 5.537103 6.028392 6.972621 6.702892 3.618022 8.138729 7.612648 8.443110 2.403627 0.000000 3.371137 2.177172 4.502241 6.817516 6.208900 1.105905 2.925282 2.211345 3.022006 2.667813 2.701626 2.764028 3.204309 3.456345 5.680636 0.000000 2.516718 2.085596 4.103317 6.335671 5.153906 1.100780 3.445886 2.181835 4.223494 2.699732 3.467356 4.299403 4.369656 2.758726 5.015539 1.794057 0.000000 2.475255 2.097878 5.777851 7.987577 7.235332 2.783959 1.100224 2.651064 2.201925 3.417421 3.101669 2.889426 2.726566 4.600476 6.848346 3.341170 3.667036 0.000000 2.502724 2.082594 4.790330 6.794850 6.378674 3.455851 1.103146 4.000973 2.190324 2.646025 4.601412 3.580388 4.080354 3.918608 5.822366 3.862029 4.158431 1.764249 0.000000 3.555667 3.377942 6.357950 8.605886 7.286849 2.153059 4.073352 1.107294 4.751122 4.599118 2.153608 4.305705 3.567953 4.967130 7.267780 2.799263 2.286700 3.681903 4.991389 0.000000 2.523020 2.551703 6.156031 8.423354 7.200357 2.151578 2.801787 1.107483 3.780592 4.059366 2.229180 3.754389 2.998933 4.737956 7.109846 3.037760 2.708687 2.129833 3.600822 1.754925 0.000000 4.481496 3.519301 6.270073 8.322703 8.273667 4.219489 2.109959 4.470389 1.109681 4.037692 4.231596 2.167450 3.014421 5.559375 7.485379 4.110479 5.235856 2.516331 2.384353 5.575564 4.398375 0.000000 4.209589 2.926234 4.863590 6.905395 7.077927 3.566245 2.191682 4.378093 1.107719 2.852920 4.382286 2.195731 3.557052 4.363607 6.139534 3.173124 4.440483 3.117024 2.558655 5.396103 4.602051 1.765218 0.000000 3.385126 2.175880 2.674907 4.905771 4.889942 2.666397 2.886114 4.112553 2.985458 1.105382 4.762998 3.684025 4.725400 2.187040 3.982853 2.338807 2.970403 3.858128 3.224665 4.812592 4.501124 3.952215 2.426787 0.000000 2.769936 2.132081 2.623064 4.615650 4.512569 3.441800 2.556906 4.681493 3.205689 1.102139 5.534435 4.451215 5.339011 2.152868 3.711870 3.617990 3.718525 3.538869 2.237446 5.464708 4.640224 3.836620 2.798865 1.798388 0.000000 4.965637 4.492471 7.981574 10.322653 9.307912 3.538803 4.356638 2.160226 4.495044 5.826653 1.109289 3.548254 2.166816 6.680004 9.068988 3.751083 4.247066 3.710522 5.371803 2.400734 2.549515 5.005535 5.391582 5.832712 6.494996 0.000000 4.976544 4.101792 7.071773 9.388487 8.617796 2.864854 4.213854 2.173550 4.024462 5.095702 1.110947 2.848812 2.168018 5.933722 8.219304 2.579307 3.572971 4.007177 5.315640 2.470387 3.120164 4.798100 4.638316 4.813623 5.904656 1.771674 0.000000 4.755324 3.415160 5.903859 8.141606 7.952972 2.902211 3.138869 3.263960 2.205638 3.878577 2.675225 1.107371 2.183135 5.110199 7.193690 2.115185 3.855880 3.525934 4.108338 4.096782 3.969036 3.067824 2.440079 3.267103 4.448188 3.708819 2.492008 0.000000 5.669015 4.432391 7.103985 9.263905 9.243822 4.317141 3.526145 4.377406 2.156396 4.959541 3.478366 1.107762 2.186938 6.386560 8.409020 3.753763 5.372395 3.773658 4.304703 5.331126 4.792432 2.341668 2.573289 4.442064 5.199968 4.262059 3.579683 1.759943 0.000000 4.472996 3.818356 7.472025 9.765986 9.121536 3.712015 2.844570 2.951230 2.690450 5.066969 2.194634 2.197057 1.108817 6.331205 8.651469 3.860827 4.750146 2.204985 3.688367 3.898958 2.852988 2.766711 3.770057 5.104721 5.346549 2.515884 3.092347 3.066156 2.745984 0.000000 5.773488 4.869038 8.218071 10.531203 10.021673 4.313285 4.132974 3.565205 3.474330 5.926395 2.152410 2.177422 1.108224 7.166789 9.460896 4.071437 5.325464 3.766813 5.096162 4.301085 3.941853 3.685352 4.328213 5.658613 6.369938 2.398609 2.466567 2.719018 2.310574 1.765944 0.000000 2.353744 2.690764 2.198654 4.029858 2.711795 3.494518 3.975438 4.693887 5.076462 2.135428 6.028732 5.972567 6.437690 1.111834 2.686812 4.071853 3.029789 4.542394 3.869646 5.025327 4.608309 5.857591 4.933794 3.070310 2.469973 6.833079 6.357747 5.764031 6.941203 6.477624 7.522618 0.000000 3.154976 2.841562 2.136554 4.211967 3.155283 2.872585 4.308215 4.272419 5.047241 2.186110 5.474584 5.546007 6.078852 1.112148 2.900323 3.113813 2.172103 4.923662 4.604025 4.445475 4.611888 6.038750 4.814127 2.529949 3.082613 6.355072 5.495729 5.023024 6.506877 6.421277 7.070314 1.794006 0.000000 6.520401 6.156312 2.486135 1.018693 3.255822 6.882890 6.999912 8.392372 7.328901 4.665586 9.345755 8.299160 9.399606 3.951258 2.049736 6.775125 6.562303 7.975121 6.699400 8.826168 8.596910 7.999056 6.516283 4.694907 4.492271 10.366034 9.349178 7.870075 8.892049 9.654337 10.344994 4.453726 4.524533 0.000000 7.065182 6.960282 3.203463 1.019069 2.575442 7.553042 8.029868 9.016549 8.569410 5.605834 10.138050 9.474493 10.416789 4.477654 2.099685 7.581160 6.997813 8.899219 7.763314 9.267205 9.199536 9.311542 7.871643 5.792177 5.593554 11.091641 10.129018 8.989818 10.181123 10.670155 11.399868 4.756311 4.831137 1.742845 0.000000 5.780333 6.170756 3.291493 2.542051 1.018488 6.811210 7.380031 8.062396 8.328197 5.210507 9.419604 9.271898 9.889262 3.824305 2.103272 7.198486 6.106510 8.019154 7.079797 8.184935 8.031992 9.064134 7.920865 5.815503 5.262665 10.221295 9.595405 8.918865 10.157655 9.980894 10.952504 3.515677 4.160191 3.536070 2.515841 0.000000 4.370791 4.791715 2.689439 3.280392 1.017081 5.248306 6.149630 6.432363 7.172580 4.068524 7.830264 7.966635 8.434496 2.578065 2.092480 5.724276 4.460141 6.690857 6.035732 6.482186 6.440926 7.995175 6.911069 4.737916 4.396124 8.588014 8.005280 7.591770 8.928409 8.561490 9.490174 2.186774 2.684716 4.108704 3.568166 1.738221 0.000000 C10H22N4O 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 0 192.13319999999993 AuxInfo=1/0/N:13,11,12,8,9,14,6,7,10,15,4,5,3,2,1/E:(2,3)(4,5)(7,8)(11,12)/CRV:10.3,13.2,14.4,15.1/rA:37O1N4N2NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2;s2;s6;s7;s2;s8;s9;s11s12;s3s10;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3430130 0.2350364 0.2206397 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= 9045 NPrTT= 44932 LenC2= 8171 LenP2D= 26664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.66D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -687.065059092970 -686.954229592230 0.110829500739 -687.372648208840 -0.418418616610 -687.466279744996 -0.093631536156 -687.496325720962 -0.030045975966 -687.497323034464 -0.000997313502 -687.497436747964 -0.000113713500 -687.497472176735 -0.000035428772 -687.497474157579 -0.000001980844 -687.497427569223 0.000046588356 -687.497428278942 -0.000000709719 -687.497428094323 0.000000184618 -687.497428388100 -0.000000293777 -687.497428391841 -0.000000003741 -687.497428392112 -0.000000000272 -687.497428392170 -0.000000000058 -687.497428392191 -0.000000000021 -687.497428392 17 6.840227840547e+02 -3.736136793252e+03 1.297764986805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616168. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 1.89D+02 7.73D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 5.01D+01 2.36D+00. 111 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 1.32D-01 4.08D-02. 111 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 3.98D-05 7.32D-04. 53 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 3.04D-09 7.37D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 1.53D-13 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 500 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.744 1.285 133.864 -4.504 -2.501 109.144 265.538 9.408 226.915 -10.613 -16.609 196.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2214.600S 2017-06-17T22:35:58.000+02:00 -18.66262 -14.10007 -14.00442 -13.99610 -13.94939 -9.98737 -9.92139 -9.91974 -9.91703 -9.90488 -9.90119 -9.89561 -9.89214 -9.89161 -9.88798 -0.92026 -0.88184 -0.78753 -0.77900 -0.74071 -0.71125 -0.70642 -0.67274 -0.63116 -0.62309 -0.57162 -0.53686 -0.53390 -0.51519 -0.48828 -0.48087 -0.47471 -0.44643 -0.42968 -0.41971 -0.41463 -0.40766 -0.39517 -0.38532 -0.37610 -0.37191 -0.37008 -0.34294 -0.33740 -0.33207 -0.31683 -0.31360 -0.30590 -0.30204 -0.29583 -0.28671 -0.27543 -0.26911 -0.26182 -0.21509 -0.18848 -0.17316 -0.12986 -0.12713 0.02140 0.04895 0.06181 0.07436 0.08131 0.08474 0.09461 0.09800 0.10703 0.11068 0.11423 0.11617 0.11701 0.12252 0.13097 0.13790 0.14072 0.15259 0.15954 0.16096 0.16417 0.17217 0.18167 0.18491 0.19055 0.19712 0.20226 0.21004 0.22268 0.23239 0.23877 0.24036 0.24751 0.26574 0.27984 0.28320 0.28653 0.29349 0.30005 0.30377 0.30813 0.31243 0.32609 0.33300 0.33607 0.33970 0.35170 0.35582 0.37459 0.38508 0.39017 0.39854 0.40874 0.42086 0.42590 0.43013 0.43864 0.44748 0.46143 0.46774 0.48235 0.49638 0.50716 0.51409 0.52469 0.53528 0.54264 0.55859 0.57694 0.58921 0.60509 0.62002 0.64221 0.66556 0.70012 0.71596 0.72360 0.76851 0.77285 0.82302 0.85200 0.86091 0.87926 0.90100 0.90935 0.91155 0.92060 0.92838 0.95259 0.95310 0.97296 0.98398 1.00161 1.02066 1.03088 1.04024 1.04839 1.07242 1.08823 1.10078 1.10682 1.11550 1.13190 1.15111 1.16618 1.17195 1.20510 1.23386 1.26444 1.28433 1.31808 1.33853 1.35648 1.39432 1.44262 1.45397 1.49081 1.53073 1.63864 1.69468 22.39842 22.47710 22.54317 22.54565 22.60004 22.63221 22.66273 22.66933 22.68966 22.69542 31.43271 31.48864 31.49861 31.56973 41.58045 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 O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.459840 0.005010 -0.109512 -0.634431 -0.649873 -0.308149 -0.376405 -0.420237 -0.424923 -0.326969 -0.419465 -0.388992 -0.372987 -0.494825 0.205939 0.189200 0.240655 0.248441 0.247235 0.206290 0.250183 0.208115 0.226233 0.211205 0.242569 0.204337 0.193507 0.196156 0.209108 0.199046 0.196844 0.244387 0.207348 0.317072 0.292029 0.307720 0.337981 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 O N N N N C C C C C C C C C C -0.459840 0.005010 -0.109512 -0.025329 -0.004172 0.121705 0.119271 0.036236 0.009424 0.126804 -0.021622 0.016273 0.022902 -0.043090 0.205939 0.00000 -3.10397793e-01 4.48627338e-01 -9.46668150e-01 1.88744158e+02 1.28478501e+00 1.33863868e+02 -4.50400727e+00 -2.50096862e+00 1.09144497e+02 -38.4918 -15.4186 -10.0837 -0.0012 -0.0006 -0.0005 23.5597 31.7750 44.3019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0921 31.5457 43.8279 71.8233 101.9593 157.6986 176.4841 192.4955 216.4034 236.6586 245.3525 268.5655 299.5996 315.2860 365.3601 376.4775 379.3197 398.1839 411.7543 448.1909 464.7786 482.9306 487.1795 524.6749 551.0514 556.8750 584.9570 666.6627 680.3110 733.2127 756.5501 793.8106 805.6409 830.4649 850.6340 859.9420 871.5246 889.4966 901.4279 965.1450 984.4578 998.5105 1001.9671 1038.3770 1040.5106 1050.5268 1083.2344 1098.9265 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