Gaussian 09 GINC-KIMIK2027 CBGUSER 000217666 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,5,6,19,20,15,16,7,8,13,10,14,11,17,12,18,9,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s3;s9;;s4s11;s10s12;s11;s10;s11s15;s14;s2s4s17;s14;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20307.inp" -scrdir="/scratch/" chk=000217666.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000217666 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 9 18 7 8 9 12 18 34 6 7 23 24 8 25 26 27 28 29 30 10 13 15 12 14 16 13 31 17 19 16 32 33 18 20 21 35 22 36 22 37 38 1.2215 1.2176 1.4889 1.4916 1.386 1.4089 1.4249 1.0242 1.5413 1.5403 1.1028 1.1048 1.5374 1.1029 1.1049 1.1106 1.1103 1.1113 1.1111 1.5076 1.3868 1.4069 1.4188 1.464 1.4106 1.4161 1.0895 1.4109 1.4122 1.3882 1.0895 1.0932 1.4752 1.4095 1.39 1.0902 1.3889 1.095 1.4057 1.091 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 12 12 18 6 6 6 7 7 23 5 5 5 8 8 25 3 3 3 5 5 27 3 3 3 6 6 29 1 1 3 9 9 13 12 12 14 4 4 11 10 10 12 11 11 17 10 10 16 11 11 15 14 14 18 2 2 4 14 14 21 17 17 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 18 34 34 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 3 10 10 13 15 15 14 16 16 11 13 13 12 31 31 17 19 19 16 32 32 15 33 33 18 20 20 4 17 17 21 35 35 22 36 36 22 37 37 21 38 38 112.0967 125.6219 121.6764 123.4264 119.1292 117.4333 106.8481 111.1991 110.5039 111.2752 110.5856 106.4821 106.5344 111.3213 110.5858 111.3102 110.6985 106.4537 105.6302 110.3535 109.8118 111.6791 111.8312 107.5525 105.3671 109.146 110.2498 112.0793 112.9108 107.0721 120.9584 123.1649 115.8617 119.7493 119.0864 121.1437 119.499 118.1177 122.3825 119.9109 119.2863 120.8011 119.0428 120.4918 120.4573 119.4567 122.0618 118.4815 119.5509 119.8814 120.5582 121.3415 119.0936 119.5647 121.4916 120.5469 117.9611 117.031 126.7541 116.2146 120.5632 119.6392 119.7974 120.1312 118.8245 121.0443 120.6095 119.9104 119.4801 119.6677 120.3851 119.9472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 18 18 34 34 12 12 34 34 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 3 3 9 9 15 15 9 9 13 13 14 14 16 16 12 12 16 16 12 12 14 14 4 4 11 11 11 11 19 19 11 11 17 17 10 10 32 32 14 14 20 20 14 14 18 18 14 14 35 35 17 17 36 36 19 19 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 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 10 10 10 10 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 27 28 5 27 28 6 29 30 6 29 30 1 10 1 10 11 13 11 13 2 17 2 17 8 25 26 8 25 26 8 25 26 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 13 15 13 15 12 31 12 31 16 32 16 32 4 13 4 13 17 19 17 19 15 33 15 33 10 31 10 31 18 20 18 20 21 35 21 35 11 33 11 33 2 4 2 4 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 1.2555 -119.6034 122.0018 172.4105 51.5517 -66.8432 10.3424 -110.1929 132.464 -161.2121 78.2526 -39.0905 -174.5013 6.8643 -4.1384 177.2273 -0.0942 -179.6349 -178.848 1.6114 179.8443 0.0389 -1.3823 178.8123 18.7656 140.287 -101.5886 140.373 -98.1056 20.0187 -101.597 19.9244 138.0487 -12.3953 107.5964 -131.8159 -133.9546 -13.9629 106.6249 107.915 -132.0933 -11.5055 -17.6842 100.9057 -138.0715 -139.2126 -20.6227 100.4001 102.5974 -138.8127 -17.7899 -92.8318 85.5378 85.7692 -95.8613 178.294 -0.6778 -0.0412 -179.013 -178.3337 0.5552 0.0124 178.9012 0.2264 179.76 179.9227 -0.5437 -0.3107 179.7348 -179.9935 0.052 0.5171 -179.3416 -179.7959 0.3454 179.85 -1.1778 0.3136 179.2857 0.262 -179.9524 -179.7818 0.0037 179.9534 -0.2169 -0.0016 179.8281 -0.2579 179.6001 -179.1391 0.7189 -179.9098 -0.1261 0.2993 -179.917 0.0285 -179.9323 179.8215 -0.1393 -0.0326 179.9205 -179.862 0.0911 -0.0623 -179.9763 179.8976 -0.0164 0.0648 179.9792 -179.8886 0.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 11440 LenP2D= 36607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.03D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00346 0.00425 0.01007 0.01291 0.01470 0.01551 0.01619 0.01700 0.01739 0.01770 0.01803 0.01834 0.02022 0.02036 0.02049 0.02069 0.02087 0.02090 0.02116 0.02118 0.02129 0.02168 0.02192 0.02340 0.02400 0.02896 0.04385 0.04532 0.04798 0.05011 0.05137 0.05486 0.05853 0.06029 0.06380 0.06767 0.06977 0.08292 0.08384 0.08726 0.09869 0.11280 0.15880 0.15929 0.16000 0.16000 0.16003 0.16011 0.16055 0.16107 0.20903 0.21587 0.22000 0.22296 0.22591 0.22653 0.23421 0.23859 0.24427 0.24588 0.24745 0.24998 0.25029 0.26049 0.26929 0.27123 0.28268 0.28845 0.30964 0.32154 0.32402 0.32459 0.32498 0.32620 0.32891 0.33148 0.33308 0.33373 0.34160 0.34254 0.34533 0.34699 0.34767 0.34811 0.34887 0.34974 0.35481 0.36959 0.38398 0.39222 0.40345 0.40517 0.41191 0.42143 0.43062 0.43586 0.43788 0.44169 0.45576 0.46219 0.46340 0.46835 0.47686 0.47777 0.52976 0.79969 0.96992 RFO step: Lambda=-1.25348868D-06. 1 2 3 0.00140084 0.00000194 0.00000000 0.00007525 0.00007524 0.00007524 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.41329 2.40115 2.82717 2.82023 2.61914 2.65331 2.65298 1.93607 2.92871 2.92758 2.08417 2.08950 2.91782 2.08382 2.08939 2.09321 2.08281 2.09292 2.08331 2.85342 2.66190 2.68823 2.70296 2.78270 2.68943 2.67956 2.07188 2.70821 2.69360 2.64956 2.06688 2.06754 2.80656 2.67992 2.65552 2.06744 2.65341 2.06895 2.68392 2.07045 2.06909 1.94581 2.21120 2.08296 2.20025 2.07909 2.00384 1.81326 1.97610 1.91930 1.95135 1.91910 1.88429 1.80110 1.96844 1.92515 1.96034 1.92131 1.88695 1.81171 1.92096 1.95675 1.94721 1.94790 1.88005 1.81218 1.91733 1.90698 1.94871 1.99711 1.88021 2.12219 2.08937 2.07163 2.14055 2.05974 2.07872 2.07129 2.04799 2.16382 2.08298 2.08753 2.11267 2.10177 2.09968 2.08086 2.08554 2.14204 2.05560 2.10001 2.07187 2.11111 2.12464 2.08817 2.07031 2.12025 2.10893 2.05400 2.09901 2.17816 2.00601 2.11245 2.09574 2.07499 2.10085 2.05385 2.12848 2.10450 2.08727 2.09142 2.08403 2.10163 2.09753 0.14799 -1.93800 2.25294 2.97246 0.88647 -1.20577 0.25765 -1.82859 2.39550 -2.59301 1.60394 -0.45516 -2.83012 0.31098 -0.02787 3.11323 0.00966 -3.13283 -3.12958 0.01112 3.13548 -0.00324 -0.00838 3.13609 0.65254 2.77201 -1.39941 2.77310 -1.39062 0.72115 -1.40070 0.71878 2.83054 -0.49265 1.57535 -2.60356 -2.62964 -0.56165 1.54264 1.56073 -2.65446 -0.55018 -0.55551 1.50920 -2.63260 -2.68045 -0.61574 1.52564 1.49914 -2.71933 -0.57795 -2.29010 0.75228 0.85197 -2.38883 3.05829 -0.03812 0.01694 -3.07947 -3.08022 0.04029 -0.03422 3.08628 -0.01066 3.13185 3.11745 -0.02323 0.00609 -3.13664 -3.12106 0.01940 0.00582 -3.12350 3.13315 0.00383 -3.12867 -0.03177 0.01201 3.10891 0.00015 3.14012 -3.14036 -0.00040 -3.13974 0.00199 0.00073 -3.14072 0.02290 -3.13084 -3.09712 0.03232 -3.14030 -0.00173 0.00287 3.14143 -0.00026 -3.14075 3.13977 -0.00072 -0.00042 3.14081 3.14103 -0.00092 0.00058 -3.14065 3.14103 -0.00021 -0.00025 3.14099 -3.14148 -0.00025 -0.00006 -0.00026 -0.00004 0.00007 0.00002 -0.00014 0.00002 0.00005 0.00005 -0.00004 0.00005 -0.00008 -0.00001 0.00004 -0.00009 -0.00002 0.00004 -0.00002 0.00000 0.00008 -0.00006 0.00010 0.00004 -0.00001 -0.00003 0.00005 0.00000 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00009 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00007 0.00001 -0.00007 0.00007 -0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00004 0.00003 0.00000 -0.00004 -0.00007 0.00004 0.00002 0.00003 0.00000 -0.00002 0.00004 0.00003 -0.00008 0.00028 -0.00024 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00004 0.00004 -0.00008 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 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-0.00073 -0.00067 -0.00069 0.00224 0.00255 0.00226 0.00187 0.00218 0.00189 0.00247 0.00278 0.00249 -0.00115 -0.00131 -0.00153 -0.00136 -0.00153 -0.00175 -0.00103 -0.00119 -0.00141 0.00079 0.00082 0.00229 0.00232 0.00010 0.00040 0.00010 0.00040 -0.00039 -0.00019 -0.00035 -0.00014 0.00000 0.00009 -0.00032 -0.00022 0.00000 -0.00023 0.00034 0.00011 -0.00003 0.00033 -0.00036 -0.00001 0.00029 0.00000 0.00019 -0.00010 -0.00011 -0.00019 0.00010 0.00003 0.00014 0.00008 -0.00008 -0.00014 0.00031 -0.00004 0.00010 -0.00026 -0.00074 0.00021 -0.00067 0.00028 0.00004 0.00004 -0.00003 -0.00003 0.00006 0.00000 0.00012 0.00006 -0.00006 0.00001 -0.00006 0.00001 0.00001 -0.00006 0.00008 0.00001 -0.00019 -0.00023 -0.00004 -0.00008 0.00012 -0.00007 0.00018 0.00001 0.00012 0.00019 0.00002 -0.00004 0.00001 0.00002 0.00003 -0.00012 0.00009 0.00003 -0.00004 0.00019 -0.00001 0.00003 -0.00001 0.00005 0.00001 0.00005 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00006 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00006 0.00035 -0.00011 0.00006 -0.00001 -0.00005 0.00041 -0.00019 0.00008 -0.00015 -0.00004 -0.00010 0.00024 -0.00021 0.00021 -0.00008 0.00009 -0.00023 0.00036 -0.00002 -0.00032 0.00029 -0.00041 0.00011 0.00011 -0.00008 0.00002 -0.00017 0.00004 0.00007 -0.00004 0.00013 -0.00010 0.00032 -0.00026 -0.00003 -0.00003 0.00000 0.00003 0.00004 -0.00003 -0.00001 0.00003 0.00013 -0.00015 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00011 -0.00001 -0.00010 0.00006 0.00010 -0.00016 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00255 -0.00308 -0.00299 -0.00152 -0.00205 -0.00197 0.00150 0.00167 0.00162 0.00046 0.00064 0.00058 -0.00111 -0.00139 0.00003 -0.00026 0.00014 0.00012 0.00004 0.00002 0.00048 -0.00046 0.00057 -0.00036 -0.00176 -0.00181 -0.00210 -0.00178 -0.00183 -0.00211 -0.00198 -0.00203 -0.00232 0.00256 0.00289 0.00295 0.00261 0.00294 0.00299 0.00286 0.00319 0.00325 0.00020 0.00009 0.00009 0.00034 0.00023 0.00023 0.00062 0.00050 0.00050 -0.00150 -0.00113 -0.00122 -0.00085 0.00026 0.00017 -0.00009 -0.00019 -0.00008 -0.00016 0.00029 0.00021 0.00024 0.00026 0.00023 0.00025 -0.00026 -0.00033 -0.00025 -0.00031 -0.00004 -0.00005 -0.00006 -0.00007 -0.00016 -0.00006 -0.00018 -0.00008 -0.00007 -0.00007 -0.00001 -0.00001 0.00008 0.00000 0.00002 -0.00006 -0.00022 -0.00021 -0.00014 -0.00013 -0.00057 0.00041 -0.00058 0.00041 0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00005 0.00005 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00005 0.00005 2.41310 2.40092 2.82713 2.82015 2.61926 2.65324 2.65317 1.93608 2.92883 2.92777 2.08418 2.08946 2.91783 2.08383 2.08942 2.09309 2.08290 2.09295 2.08327 2.85361 2.66189 2.68825 2.70295 2.78275 2.68944 2.67961 2.07186 2.70818 2.69362 2.64956 2.06689 2.06753 2.80663 2.67996 2.65551 2.06743 2.65340 2.06895 2.68394 2.07045 2.06909 1.94587 2.21155 2.08285 2.20031 2.07908 2.00379 1.81368 1.97591 1.91938 1.95121 1.91906 1.88419 1.80135 1.96824 1.92536 1.96026 1.92140 1.88673 1.81207 1.92094 1.95642 1.94750 1.94748 1.88016 1.81229 1.91725 1.90700 1.94855 1.99715 1.88028 2.12216 2.08950 2.07153 2.14087 2.05947 2.07869 2.07126 2.04799 2.16385 2.08302 2.08751 2.11266 2.10180 2.09981 2.08071 2.08553 2.14206 2.05560 2.10003 2.07185 2.11111 2.12465 2.08818 2.07030 2.12036 2.10892 2.05390 2.09908 2.17826 2.00584 2.11248 2.09572 2.07499 2.10087 2.05390 2.12841 2.10449 2.08729 2.09141 2.08401 2.10164 2.09753 0.14544 -1.94108 2.24994 2.97094 0.88442 -1.20774 0.25915 -1.82692 2.39711 -2.59254 1.60458 -0.45458 -2.83123 0.30959 -0.02785 3.11297 0.00979 -3.13271 -3.12954 0.01114 3.13596 -0.00369 -0.00781 3.13572 0.65078 2.77020 -1.40150 2.77132 -1.39244 0.71904 -1.40268 0.71674 2.82823 -0.49008 1.57823 -2.60061 -2.62703 -0.55871 1.54563 1.56359 -2.65128 -0.54693 -0.55531 1.50929 -2.63251 -2.68011 -0.61551 1.52587 1.49976 -2.71883 -0.57745 -2.29160 0.75115 0.85075 -2.38969 3.05855 -0.03795 0.01684 -3.07966 -3.08029 0.04013 -0.03393 3.08650 -0.01041 3.13211 3.11768 -0.02299 0.00582 -3.13697 -3.12131 0.01909 0.00578 -3.12355 3.13309 0.00376 -3.12883 -0.03184 0.01184 3.10883 0.00008 3.14005 -3.14038 -0.00041 -3.13967 0.00199 0.00075 -3.14078 0.02268 -3.13105 -3.09726 0.03219 -3.14087 -0.00132 0.00229 -3.14134 -0.00024 -3.14077 3.13979 -0.00074 -0.00045 3.14077 3.14108 -0.00089 0.00056 -3.14067 3.14104 -0.00018 -0.00022 3.14101 -3.14143 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000044 0.009306 0.001401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.403568e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 19 19 20 20 21 21 22 9 18 7 8 9 12 18 34 6 7 23 24 8 25 26 27 28 29 30 10 13 15 12 14 16 13 31 17 19 16 32 33 18 20 21 35 22 36 22 37 38 1.2771 1.2706 1.4961 1.4924 1.386 1.4041 1.4039 1.0245 1.5498 1.5492 1.1029 1.1057 1.544 1.1027 1.1057 1.1077 1.1022 1.1075 1.1024 1.51 1.4086 1.4225 1.4303 1.4725 1.4232 1.418 1.0964 1.4331 1.4254 1.4021 1.0937 1.0941 1.4852 1.4182 1.4052 1.094 1.4041 1.0948 1.4203 1.0956 1.0949 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 12 12 18 6 6 6 7 7 23 5 5 5 8 8 25 3 3 3 5 5 27 3 3 3 6 6 29 1 1 3 9 9 13 12 12 14 4 4 11 10 10 12 11 11 17 10 10 16 11 11 15 14 14 18 2 2 4 14 14 21 17 17 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 18 34 34 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 3 10 10 13 15 15 14 16 16 11 13 13 12 31 31 17 19 19 16 32 32 15 33 33 18 20 20 4 17 17 21 35 35 22 36 36 22 37 37 21 38 38 111.4865 126.6925 119.3447 126.0651 119.1231 114.8117 103.8923 113.2222 109.968 111.8043 109.9564 107.9621 103.1956 112.7834 110.3032 112.3193 110.0827 108.1145 103.8036 110.0631 112.1132 111.5669 111.6062 107.7191 103.8302 109.8552 109.262 111.6531 114.4261 107.7278 121.5927 119.7118 118.6955 122.6442 118.0141 119.1017 118.6762 117.3412 123.9777 119.3461 119.6069 121.047 120.4227 120.3027 119.2247 119.4928 122.7297 117.7775 120.3217 118.7095 120.9576 121.7328 119.6433 118.6202 121.4815 120.833 117.6854 120.2647 124.7994 114.9357 121.0347 120.0771 118.8882 120.3699 117.6772 121.9529 120.579 119.5916 119.8293 119.4059 120.4146 120.1795 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 18 18 34 34 12 12 34 34 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 3 3 9 9 15 15 9 9 13 13 14 14 16 16 12 12 16 16 12 12 14 14 4 4 11 11 11 11 19 19 11 11 17 17 10 10 32 32 14 14 20 20 14 14 18 18 14 14 35 35 17 17 36 36 19 19 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 18 18 18 18 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 10 10 10 10 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 27 28 5 27 28 6 29 30 6 29 30 1 10 1 10 11 13 11 13 2 17 2 17 8 25 26 8 25 26 8 25 26 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 13 15 13 15 12 31 12 31 16 32 16 32 4 13 4 13 17 19 17 19 15 33 15 33 10 31 10 31 18 20 18 20 21 35 21 35 11 33 11 33 2 4 2 4 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 8.479 -111.0394 129.0837 170.3095 50.791 -69.0858 14.7623 -104.7703 137.2519 -148.5684 91.8991 -26.0787 -162.154 17.8181 -1.5971 178.375 0.5534 -179.498 -179.3115 0.6371 179.6496 -0.1854 -0.4804 179.6846 37.3878 158.8246 -80.1801 158.8867 -79.6765 41.3188 -80.254 41.1828 162.1781 -28.2265 90.2607 -149.1728 -150.6671 -32.1799 88.3866 89.4233 -152.0895 -31.523 -31.8282 86.4709 -150.837 -153.5784 -35.2793 87.4128 85.8945 -155.8063 -33.1143 -131.2131 43.1027 48.8143 -136.87 175.2269 -2.1842 0.9704 -176.4407 -176.4833 2.3083 -1.9606 176.8311 -0.6105 179.4417 178.6166 -1.3312 0.3487 -179.7163 -178.8235 1.1116 0.3337 -178.9631 179.516 0.2192 -179.2594 -1.8206 0.6883 178.1271 0.0086 179.9155 -179.9296 -0.0227 -179.8941 0.1139 0.0419 -179.95 1.3122 -179.384 -177.4519 1.8519 -179.9258 -0.0993 0.1644 -180.0091 -0.0147 -179.9517 179.8957 -0.0413 -0.0241 179.9554 179.9679 -0.0526 0.0334 -179.9461 179.9676 -0.0118 -0.0143 179.9652 -179.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 276.2047999999998 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13244 0.85925 0.96980 0.84578 1.27734 1.03940 1.09366 0.40214 0.37531 0.23473 1.13241 0.85926 0.96779 0.84130 1.25602 1.11362 1.04838 0.38717 0.24417 0.37231 1.15928 0.83101 0.82966 0.67046 0.94266 1.16704 0.95020 0.11439 0.43660 0.06982 1.15918 0.83104 0.82456 0.77432 0.98437 0.98195 1.14384 0.14748 0.17242 0.45834 1.17427 0.81425 0.72502 0.62124 0.83495 0.93171 0.90342 0.05693 0.24177 0.15529 1.17427 0.81426 0.72474 0.62368 0.89886 0.93125 0.84082 0.14674 0.24824 0.06049 1.17434 0.81425 0.73395 0.62848 0.91789 0.95445 0.75489 0.10779 0.22058 0.03234 1.17434 0.81429 0.73558 0.61324 0.74717 0.95912 0.92012 0.05287 0.22811 0.08838 1.17440 0.81388 0.78436 0.27106 0.91290 0.76749 0.85975 0.11732 0.18406 0.06662 1.17431 0.81383 0.75858 0.41311 0.91275 0.93008 0.78052 -0.10726 -0.23644 0.18228 1.17423 0.81377 0.74716 0.45750 0.91258 0.91414 0.82143 -0.12643 -0.16314 0.20237 1.17435 0.81381 0.76079 0.33881 0.91481 0.86573 0.80447 -0.06847 -0.08546 0.17185 1.17426 0.81398 0.74166 0.56835 0.90384 0.94109 0.81257 0.13320 0.24696 0.25188 1.17432 0.81371 0.75429 0.42900 0.91385 0.93273 0.77489 -0.13619 -0.17784 0.19404 1.17431 0.81398 0.74575 0.56502 0.92617 0.92792 0.78852 0.13532 0.13572 0.23885 1.17433 0.81394 0.74959 0.55635 0.92905 0.93567 0.76833 0.07431 0.13376 0.23354 1.17426 0.81378 0.74954 0.47482 0.93015 0.90158 0.81082 -0.07885 -0.09674 0.22363 1.17445 0.81383 0.79066 0.20049 0.83651 0.92382 0.76452 0.19614 0.13032 0.16823 1.17432 0.81398 0.75041 0.53839 0.92987 0.93235 0.77638 0.08263 0.15088 0.23075 1.17436 0.81396 0.75446 0.56646 0.92104 0.95737 0.74367 0.09608 0.12196 0.20662 1.17439 0.81405 0.75630 0.52924 0.92389 0.94078 0.75194 0.02573 0.10111 0.22927 1.17437 0.81411 0.75453 0.52842 0.94169 0.91852 0.76659 0.15442 -0.04589 0.23359 0.51502 0.25189 0.51566 0.25221 0.51472 0.25255 0.51555 0.25180 0.51401 0.25106 0.51459 0.24641 0.51280 0.25785 0.50911 0.23711 0.51628 0.22828 0.51708 0.23094 0.51934 0.26069 0.48840 0.18175 0.52070 0.25376 0.51018 0.21485 0.51792 0.24799 0.51809 0.24220 -2.1986 2.3467 4.4228 5.4683 -113.2120 -123.7862 -138.1975 17.8161 -13.2812 3.8208 11.8532 1.2791 -13.1323 17.8161 -13.2812 3.8208 0.2381 46.4453 16.7034 -25.3687 52.6215 80.8142 26.5129 -10.4004 -3.9977 -0.4581 -8531.8431 -1336.8748 -879.5677 257.6162 -60.6233 180.3860 -6.5841 -86.9432 -15.7572 -1880.1998 -1863.0990 -356.5960 23.0082 36.7543 -4.5552 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,5,6,19,20,15,16,7,8,13,10,14,11,17,12,18,9,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s3;s9;;s4s11;s10s12;s11;s10;s11s15;s14;s2s4s17;s14;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.251098 0.000000 2.325157 7.650676 0.000000 5.951821 2.320242 5.411133 0.000000 4.659839 8.460615 2.396723 6.505073 0.000000 4.163407 9.589420 2.390193 7.479578 1.549806 0.000000 3.715237 7.220966 1.496072 5.140253 1.549210 2.440263 0.000000 2.794717 9.052478 1.492403 6.842203 2.424559 1.544046 2.470046 0.000000 1.277058 7.313271 1.385989 4.998699 3.748564 3.640585 2.576269 2.485071 0.000000 2.412955 6.041973 2.492123 3.729775 4.511028 4.802211 3.032768 3.869181 1.509962 0.000000 5.081293 4.202569 5.236940 2.446587 6.812021 7.441104 5.268386 6.688022 4.375908 2.868994 0.000000 4.758215 3.636704 4.478269 1.404072 5.902500 6.676835 4.409491 5.945058 3.854920 2.453088 1.430345 0.000000 3.577244 4.755396 3.098661 2.439106 4.688287 5.350360 3.208169 4.546181 2.561023 1.408617 2.479621 1.417959 0.000000 6.525628 3.726510 6.677340 2.825921 8.115899 8.841728 6.591979 8.141443 5.847743 4.340537 1.472540 2.497130 3.809275 0.000000 2.945423 6.396056 3.656502 4.222543 5.640056 5.803018 4.171826 4.908317 2.514243 1.422549 2.467861 2.818659 2.440700 3.837596 0.000000 4.294787 5.621083 4.864348 3.724824 6.662937 7.024676 5.133420 6.209810 3.811279 2.450183 1.423187 2.437468 2.815879 2.556616 1.402086 0.000000 7.433968 2.444214 7.314376 2.436135 8.532980 9.435661 7.076130 8.793841 6.645932 5.166553 2.510000 2.864469 4.281700 1.433121 4.976386 3.838502 0.000000 7.214298 1.270631 6.780052 1.403898 7.807414 8.828662 6.449555 8.226996 6.310980 4.953074 2.933702 2.502644 3.767892 2.546093 5.179480 4.354181 1.485168 0.000000 7.281968 4.890652 7.684157 4.250283 9.191912 9.814602 7.660570 9.111055 6.749467 5.279186 2.543585 3.821581 5.020320 1.425393 4.440304 3.038740 2.447364 3.826669 0.000000 8.810490 2.877073 8.726058 3.725633 9.879173 10.821056 8.442103 10.208085 8.051664 6.563642 3.817069 4.282298 5.699042 2.479583 6.271893 5.033638 1.418151 2.484758 2.824599 0.000000 8.670313 5.110754 9.024842 5.087020 10.440081 11.139706 8.924271 10.469154 8.124399 6.639828 3.827088 4.960356 6.259337 2.464100 5.844360 4.443323 2.818488 4.302799 1.405241 2.438654 0.000000 9.363077 4.280850 9.496421 4.884597 10.758282 11.605958 9.279347 10.973351 8.707478 7.200082 4.334740 5.154526 6.552966 2.862640 6.641623 5.283229 2.448712 3.784864 2.454082 1.404122 1.420269 0.000000 5.559483 8.796945 3.334118 6.963946 1.102893 2.228495 2.210364 3.404708 4.608564 5.206586 7.264411 6.418892 5.340465 8.486385 6.217360 7.142672 8.875213 8.180900 9.519312 10.166033 10.719891 11.021439 0.000000 5.140442 8.388021 2.893995 6.558366 1.105715 2.189726 2.189054 2.829973 4.244084 4.987536 7.219679 6.144399 4.931564 8.489289 6.253778 7.229877 8.756117 7.867685 9.665114 10.091997 10.876079 11.076702 1.786372 0.000000 4.973534 10.441580 3.341958 8.384302 2.222941 1.102709 3.415198 2.212070 4.583733 5.814323 8.481453 7.654214 6.305619 9.882691 6.851876 8.090423 10.427800 9.746054 10.885304 11.814768 12.206909 12.640990 2.740043 2.463043 0.000000 4.344443 10.042274 2.857154 7.899336 2.193978 1.105656 2.849560 2.186085 3.901405 5.000995 7.568272 6.983298 5.728337 8.954424 5.778299 7.002775 9.664454 9.202243 9.805920 11.028247 11.139790 11.707118 2.476450 3.090009 1.787902 0.000000 3.979934 7.278404 2.145270 5.215933 2.211015 2.959821 1.107680 3.149280 2.858069 3.031086 4.987098 4.370827 3.369889 6.259956 3.861574 4.738020 6.858691 6.420362 7.202051 8.182971 8.460221 8.904446 2.433567 3.078962 4.007558 2.959671 0.000000 4.225262 6.272703 2.166673 4.302683 2.207336 3.372973 1.102177 3.286173 2.995066 3.050432 4.873234 3.809730 2.721779 6.101704 4.294597 5.037138 6.390631 5.605655 7.291885 7.736389 8.482360 8.685690 2.762503 2.398925 4.226004 3.909060 1.784625 0.000000 3.209632 9.169637 2.139312 7.033380 2.909471 2.207413 3.098740 1.107526 3.019831 4.373439 7.149588 6.270060 4.853211 8.586077 5.531879 6.794793 9.129407 8.436691 9.635811 10.544061 10.971583 11.391011 3.966860 2.892992 2.451468 3.086738 3.982044 3.653501 0.000000 2.415984 9.689524 2.127949 7.415003 3.386648 2.237689 3.305819 1.102441 2.590722 4.074536 6.932597 6.377378 5.014925 8.403691 4.867258 6.246414 9.197756 8.775136 9.248029 10.606882 10.637620 11.263979 4.256694 3.903706 2.793887 2.449938 3.749488 4.185930 1.784813 0.000000 3.861265 4.822803 2.926832 2.660280 4.225996 5.016522 2.926423 4.263302 2.795581 2.178255 3.464430 2.175030 1.096394 4.671590 3.439728 3.911596 4.889404 4.064090 5.968683 6.276351 7.135235 7.274744 4.945618 4.242985 5.864128 5.582821 3.408118 2.211258 4.377404 4.920963 0.000000 2.715821 7.479611 3.874382 5.315206 5.915601 5.809277 4.578135 4.890573 2.683707 2.171346 3.460491 3.911666 3.424291 4.730196 1.093746 2.177115 5.961166 6.253616 5.108415 7.201768 6.503343 7.439164 6.490456 6.628597 6.834175 5.638878 4.209140 4.929561 5.596950 4.612088 4.334759 0.000000 4.973439 6.292576 5.768173 4.620563 7.567624 7.841208 6.065603 7.042350 4.665859 3.432394 2.182380 3.435916 3.909760 2.800354 2.152319 1.094094 4.218827 5.026818 2.727707 5.204659 4.082319 5.157990 7.996416 8.204095 8.915924 7.708233 5.565154 6.049809 7.683015 6.960228 5.005418 2.489076 0.000000 6.083155 2.479896 5.282053 1.024524 6.162146 7.220264 4.939680 6.631756 5.079206 4.027564 3.371395 2.102683 2.625087 3.850280 4.801320 4.536900 3.351819 2.056144 5.274264 4.530432 6.078420 5.777314 6.646278 6.054205 8.040409 7.760672 5.198239 3.979313 6.699767 7.318619 2.402946 5.875306 5.504328 0.000000 6.938831 5.865016 7.557517 4.916293 9.174596 9.647392 7.648074 8.919970 6.536652 5.152033 2.785207 4.200953 5.190819 2.189004 4.076578 2.725762 3.447151 4.726895 1.094040 3.918398 2.158023 3.436741 9.510042 9.743752 10.731605 9.542521 7.117918 7.433122 9.515815 8.934842 6.226835 4.541137 2.053106 5.930713 0.000000 9.532358 2.507577 9.295486 4.028626 10.305605 11.341146 8.932853 10.767542 8.719088 7.267493 4.666356 4.873104 6.256947 3.452927 7.133196 5.969130 2.156897 2.639445 3.918817 1.094840 3.446695 2.190290 10.574283 10.420665 12.294200 11.619153 8.747964 8.131193 11.033688 11.247053 6.680244 8.110808 6.231543 4.647069 5.012778 0.000000 9.336106 6.184311 9.826792 6.157281 11.283447 11.915088 9.767131 11.242552 8.874066 7.423637 4.708049 5.937613 7.179929 3.451842 6.486027 5.094872 3.914120 5.398370 2.166957 3.431069 1.095634 2.183034 11.542266 11.778159 12.996393 11.843598 9.239693 9.397268 11.790547 11.335931 8.104215 7.012560 4.526778 7.157132 2.474821 4.357702 0.000000 10.451556 4.941298 10.581784 5.856978 11.797978 12.675872 10.333679 12.061172 9.801952 8.294606 5.429650 6.220996 7.627037 3.957532 7.724391 6.356354 3.443422 4.658267 3.444128 2.174171 2.186208 1.094914 12.031858 12.101617 13.708617 12.773285 9.948912 9.717669 12.472054 12.358421 8.317968 8.500099 6.170882 6.697901 4.335139 2.537886 2.515685 0.000000 0.7018766 0.1304553 0.1167546 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= 240 240 240 241 241 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 13530 NPrTT= 69888 LenC2= 11390 LenP2D= 36330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.01D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.878254257925 -953.641463551988 0.236790705937 -954.113423411003 -0.471959859015 -954.165121197985 -0.051697786983 -954.244080155950 -0.078958957964 -954.268337251180 -0.024257095230 -954.271548131796 -0.003210880616 -954.271945730346 -0.000397598550 -954.272019193095 -0.000073462749 -954.271945462381 0.000073730714 -954.271943101105 0.000002361276 -954.271946361312 -0.000003260207 -954.271946295115 0.000000066198 -954.271946409556 -0.000000114441 -954.271946415469 -0.000000005914 -954.271946415762 -0.000000000293 -954.271946415835 -0.000000000072 -954.271946415869 -0.000000000034 -954.271946416 18 9.503879287887e+02 -5.531338973007e+03 1.972276655401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.64987177e-01 9.23259123e-01 1.74008222e+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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021506651 0.010121992 -0.069857767 0.045535149 -0.060800862 0.002074246 -0.004832726 0.003802932 0.010907189 0.001472117 0.024208158 0.002321993 -0.000139240 -0.005359468 0.008909371 -0.008254785 0.004578036 0.000787699 0.009906294 0.000296329 -0.002422826 0.002777022 -0.002543492 -0.010800844 0.010595175 -0.011994534 0.059168044 -0.016128880 0.002541744 -0.000628705 0.004853428 0.001373014 0.000695386 -0.000948234 -0.015682368 -0.001593312 0.010104941 -0.003514885 0.001285822 -0.009896467 0.002380932 -0.001540344 -0.003287681 0.006951190 -0.000899984 0.005427415 0.006886754 0.001845691 0.002013608 -0.006699784 -0.000548077 -0.047565017 0.035459734 -0.005133170 -0.005099177 0.005406090 -0.000488013 0.003727901 -0.011821976 -0.000527763 0.004856986 0.010418079 0.002144064 0.010109104 0.001040464 0.002089493 0.000692727 -0.000014253 0.000551375 0.000793132 -0.000297062 -0.001099597 -0.000532717 -0.000178776 -0.000515547 0.001402484 0.000532289 -0.001125964 -0.000679108 -0.002459150 -0.000850317 -0.001000928 0.003080465 0.001520008 -0.000150777 0.002387315 0.000466718 0.002769028 -0.003534001 0.001597512 -0.001276620 -0.004184742 -0.000417692 -0.002154438 0.002699246 -0.000121433 -0.001834933 0.000646103 -0.000170078 0.003798021 -0.000540517 0.000946355 0.000809270 0.002575544 0.000471565 -0.001481207 -0.000809570 -0.000394694 0.001001665 0.003020377 0.000528924 0.004124120 0.000028653 0.000824675 0.069857767 0.013655640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.283108321445 -954.288720189611 -0.005611868166 -954.288675935406 0.000044254205 -954.288735074011 -0.000059138605 -954.288740639335 -0.000005565324 -954.288732508155 0.000008131180 -954.288731654666 0.000000853489 -954.288732963009 -0.000001308343 -954.288732931535 0.000000031474 -954.288733013984 -0.000000082449 -954.288733016532 -0.000000002548 -954.288733016640 -0.000000000107 -954.288733016673 -0.000000000034 -954.288733016695 -0.000000000022 -954.288733017 14 9.495870373827e+02 -5.503720796770e+03 1.958880497794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.737434 -18.730156 -14.053939 -14.034571 -10.010074 -9.998884 -9.973505 -9.947000 -9.940552 -9.936657 -9.934055 -9.932911 -9.929855 -9.927049 -9.923702 -9.921981 -9.921299 -9.919232 -9.916929 -9.916462 -9.915773 -9.912573 -0.954840 -0.943234 -0.880661 -0.862545 -0.801125 -0.787599 -0.735868 -0.723963 -0.703516 -0.692492 -0.684103 -0.673737 -0.612865 -0.603976 -0.583336 -0.581472 -0.549080 -0.543176 -0.522233 -0.516378 -0.498909 -0.479798 -0.459912 -0.454823 -0.448107 -0.428386 -0.412432 -0.405543 -0.403535 -0.402059 -0.399586 -0.393068 -0.390446 -0.385463 -0.368653 -0.360476 -0.356217 -0.348585 -0.339523 -0.336762 -0.333682 -0.323455 -0.322660 -0.320668 -0.314075 -0.308066 -0.302628 -0.281030 -0.270409 -0.239170 -0.225038 -0.212857 -0.207529 -0.205793 -0.195041 -0.090277 -0.077359 -0.048239 -0.037939 -0.000550 0.016997 0.050943 0.060990 0.071692 0.077551 0.080917 0.085133 0.094179 0.101999 0.108296 0.117407 0.124524 0.126474 0.130194 0.136968 0.140888 0.142414 0.150192 0.164882 0.166132 0.173238 0.180152 0.183147 0.190240 0.193488 0.195608 0.203121 0.205978 0.207639 0.213592 0.224587 0.228726 0.238656 0.243718 0.249731 0.257147 0.260260 0.263488 0.270736 0.272663 0.280124 0.280297 0.282971 0.285809 0.292731 0.303828 0.308492 0.310986 0.323482 0.331193 0.332182 0.337492 0.349482 0.352479 0.359227 0.362015 0.367681 0.370970 0.374160 0.378859 0.381147 0.386540 0.390008 0.402230 0.404889 0.407862 0.414294 0.415682 0.420201 0.433898 0.441124 0.444090 0.451570 0.455450 0.463705 0.465775 0.475345 0.488075 0.500397 0.501584 0.521714 0.529576 0.536876 0.554112 0.563691 0.568456 0.593433 0.599731 0.603321 0.610783 0.633950 0.641658 0.654856 0.670364 0.686104 0.691763 0.699769 0.715518 0.739323 0.781570 0.795792 0.800448 0.813227 0.817257 0.839074 0.855888 0.861611 0.869749 0.877960 0.883384 0.893444 0.917008 0.919854 0.933183 0.949999 0.967191 0.974025 0.980601 0.988428 1.002154 1.009099 1.017924 1.042279 1.054248 1.072912 1.082303 1.088812 1.115427 1.128475 1.131797 1.137694 1.158965 1.163676 1.189209 1.197769 1.206071 1.224642 1.245693 1.266591 1.333435 1.368737 1.398315 1.433828 1.450698 1.498257 1.501666 1.703104 1.716205 22.255947 22.436370 22.477239 22.499362 22.528357 22.559374 22.562624 22.581245 22.591671 22.603541 22.628999 22.649053 22.658353 22.687291 22.728757 22.738841 22.767998 22.797307 31.494862 31.504177 41.566792 41.571851 29.117565 29.117742 22.043729 22.046337 15.955835 15.955982 15.954101 15.958832 15.953499 15.952730 15.958321 15.953593 15.952371 15.953072 15.955383 15.953819 15.954101 15.955471 15.954021 15.957648 15.953970 15.957709 2.371626 2.384051 2.110557 1.998887 1.557422 1.572543 1.594047 1.583119 1.670885 1.717501 1.531633 1.629942 1.586142 1.586512 1.661195 1.604611 1.426202 1.469322 1.447543 1.432145 1.289390 1.303809 1.230681 1.299161 1.465548 1.388155 1.408019 1.191443 1.458335 1.325458 1.301429 1.348872 1.186917 1.305752 1.418226 1.846470 1.918192 1.205056 1.093737 1.425860 1.809723 1.413594 1.446408 1.372930 1.572665 1.558134 1.118153 1.459631 1.195128 1.299625 1.316204 2.374090 2.002401 1.916362 2.076244 1.584068 1.612076 1.508483 1.751393 1.902309 1.925579 1.216529 1.177531 1.696289 1.388040 1.365198 1.262353 1.552253 1.252000 1.156281 1.198872 1.227428 1.321675 1.442618 1.671077 1.808362 1.426222 1.316853 1.450822 1.645889 1.185195 1.154147 1.288751 1.344489 1.513093 1.450005 1.633260 1.349147 1.765736 1.479863 1.416940 1.310875 1.458089 1.537221 1.294797 1.658704 1.738705 1.301991 1.523036 1.404829 1.562635 1.750658 1.385547 1.423770 1.349894 2.059989 1.625470 1.546637 2.012051 1.603665 1.660913 1.900674 1.627231 1.602618 1.800929 1.571888 2.197028 1.470064 1.976862 1.460984 2.218606 1.526397 1.818002 1.842072 1.873910 2.170119 2.111509 2.251038 1.700282 2.521399 1.861983 2.064738 1.996150 2.304451 2.368044 2.321758 2.510083 2.499997 2.193165 1.996497 1.956930 2.403474 2.138498 1.928455 2.145501 2.393897 2.253395 2.891342 1.936398 2.520259 2.533157 3.371710 2.077822 2.333230 2.469305 2.638846 2.385165 2.537784 2.487749 2.269278 2.567527 2.411116 2.525624 2.694931 2.521854 2.421530 2.560477 2.717298 2.738727 2.817003 2.687111 2.689830 2.855323 3.001735 2.958895 2.863354 2.971616 2.887341 2.922281 2.936128 2.839074 2.869423 2.952474 2.798422 2.720143 2.851213 2.683075 2.661765 2.742737 2.700391 2.838522 2.739960 2.776012 2.825824 2.843905 2.755069 2.955462 3.017068 2.770304 2.823732 2.848355 2.915107 3.272612 3.368043 3.200207 3.496696 5.169474 5.209160 57.410669 57.407900 57.411449 57.412654 57.405313 57.408986 57.403534 57.402803 57.408323 57.392812 57.398581 57.370967 57.401000 57.399314 57.400454 57.398543 57.385269 57.380649 80.072712 80.073323 105.844129 105.842793 9.495870373827D+02 PT6213.200S 2017-11-30T08:49:40.000+01:00 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229856 -0.222427 -0.171121 -0.477489 -0.458849 -0.463355 -0.338956 -0.333223 0.048163 0.378251 0.246390 0.309316 -0.587795 0.327205 -0.451559 -0.368871 0.096989 0.001014 -0.379974 -0.355983 -0.246704 -0.240356 0.233092 0.232128 0.232727 0.232648 0.234924 0.239000 0.229346 0.253782 0.255437 0.251988 0.219972 0.329847 0.225535 0.274961 0.234091 0.239712 0.00000 -9.99888 -9.97350 -9.94700 -9.94055 -9.93666 -9.93406 -9.93291 -9.92986 -9.92705 -9.92370 -9.92198 -9.92130 -9.91923 -9.91693 -9.91646 -9.91577 -9.91257 -0.95484 -0.94323 -0.88066 -0.86254 -0.80112 -0.78760 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85918 0.97135 0.87405 1.27613 1.04662 1.04793 0.42461 0.35627 0.29034 1.13252 0.85919 0.97159 0.86354 1.25739 1.07888 1.03982 0.41371 0.26128 0.38211 1.15926 0.83102 0.82555 0.69914 0.95192 1.12719 0.98010 0.11791 0.33885 0.13200 1.15915 0.83106 0.82504 0.76377 0.98769 0.98811 1.14515 0.14035 0.15454 0.45286 1.17429 0.81424 0.72455 0.63328 0.83215 0.90930 0.91929 0.06144 0.17349 0.20750 1.17429 0.81427 0.72448 0.63044 0.90381 0.90929 0.84990 0.16624 0.18671 0.08558 1.17435 0.81427 0.73550 0.62705 0.92276 0.93231 0.77032 0.10352 0.20958 0.05393 1.17433 0.81425 0.73534 0.62433 0.74247 0.97119 0.91715 0.04236 0.24584 0.09269 1.17448 0.81395 0.78375 0.28433 0.90156 0.77791 0.82498 0.10068 0.15069 0.08513 1.17436 0.81389 0.75615 0.45370 0.90092 0.92128 0.77958 -0.08807 -0.26678 0.19849 1.17428 0.81379 0.74731 0.47540 0.90713 0.90969 0.81011 -0.14658 -0.15400 0.20823 1.17434 0.81382 0.75883 0.35251 0.92504 0.85465 0.80421 -0.09369 -0.06752 0.18862 1.17429 0.81397 0.74129 0.57618 0.90343 0.93327 0.80550 0.13246 0.21141 0.25753 1.17435 0.81375 0.75184 0.46050 0.90848 0.92216 0.77131 -0.13906 -0.17884 0.19935 1.17436 0.81397 0.74838 0.58672 0.92011 0.92964 0.76728 0.11758 0.16287 0.22152 1.17435 0.81397 0.74861 0.57269 0.92665 0.92880 0.76555 0.08368 0.12020 0.23657 1.17431 0.81380 0.74871 0.49790 0.92533 0.89432 0.80030 -0.06715 -0.11993 0.22285 1.17449 0.81389 0.78706 0.23532 0.84049 0.90635 0.75365 0.22833 0.11255 0.17268 1.17435 0.81400 0.75025 0.55358 0.92184 0.92887 0.76979 0.06917 0.15771 0.24047 1.17439 0.81397 0.75495 0.57587 0.91542 0.95619 0.73758 0.07743 0.12769 0.21521 1.17443 0.81408 0.75655 0.53745 0.92191 0.93249 0.74503 0.03777 0.08729 0.22984 1.17440 0.81413 0.75460 0.54167 0.94161 0.90927 0.75664 0.14901 -0.03692 0.23613 0.51345 0.25304 0.51411 0.26278 0.51339 0.25435 0.51366 0.26146 0.51352 0.25208 0.51832 0.25246 0.51387 0.25767 0.50895 0.22213 0.51493 0.23831 0.51185 0.22298 0.51770 0.25899 0.48905 0.18083 0.51818 0.25521 0.50908 0.21243 0.51552 0.25301 0.51508 0.24852 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.279009 -0.260019 -0.162939 -0.447715 -0.449544 -0.444999 -0.343594 -0.359961 0.102517 0.356472 0.254631 0.289185 -0.549335 0.316150 -0.442431 -0.371074 0.109558 -0.024812 -0.380042 -0.348710 -0.236840 -0.240565 0.233514 0.223101 0.232261 0.224877 0.234399 0.229217 0.228455 0.268911 0.246765 0.265176 0.223303 0.330121 0.226610 0.278489 0.231471 0.236408 0.00000 -8.74078750e-01 4.88324708e-01 1.28675580e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2217 1.2412 3.2706 4.1441 -109.8545 -127.9912 -136.8891 25.1919 -15.8951 4.4455 15.0571 -3.0796 -11.9775 25.1919 -15.8951 4.4455 14.7394 25.9290 -16.5341 -11.9626 17.9012 48.3817 12.1499 -23.1057 -19.9443 -7.5967 -8682.3349 -1492.2094 -680.1858 280.7586 -84.3363 131.2928 210.4586 -26.4848 221.5356 -1967.8669 -1887.2763 -383.1185 131.3973 -34.2509 -5.8842 0 -954.288733 5.665E-9 9.406E-5 11.194571,-2.2896006,-8.9049703,18.729552,-11.81763,3.3051104 C01[X(C18H16N2O2)] -0.8740788 0.4883247 1.2867558 @ 0.000028554 -0.000060425 0.000026520 -0.000098389 0.000220582 -0.000145610 0.000043391 0.000076036 0.000237060 -0.000046940 0.000270606 -0.000102227 -0.000007156 -0.000113528 -0.000171096 0.000015066 0.000189458 0.000077834 -0.000062935 0.000050332 -0.000066045 -0.000062860 -0.000074785 -0.000081681 -0.000141222 0.000195673 -0.000171360 -0.000001361 -0.000365611 0.000063402 -0.000001996 0.000067083 -0.000006647 0.000090725 -0.000206134 0.000028370 -0.000028175 0.000166495 0.000005708 -0.000008177 -0.000022962 -0.000001587 0.000069009 0.000076403 0.000012891 -0.000013661 0.000003015 0.000011874 -0.000053111 0.000126145 -0.000091255 0.000104480 -0.000400748 0.000295434 0.000035526 -0.000034730 0.000024873 0.000016028 0.000012518 -0.000011544 -0.000023292 0.000043695 -0.000007091 0.000028901 -0.000039035 0.000015244 0.000029980 -0.000006632 0.000054861 0.000025080 0.000063000 0.000044834 -0.000035521 -0.000028271 -0.000013913 0.000032896 -0.000068821 -0.000055795 0.000080585 -0.000071944 0.000007107 0.000018169 -0.000036873 0.000050749 -0.000017505 0.000018870 0.000007659 -0.000014345 -0.000015936 -0.000020304 0.000045434 -0.000024242 -0.000020936 -0.000023337 0.000016597 -0.000003052 -0.000009962 0.000002792 -0.000010392 -0.000006498 -0.000049546 0.000008236 -0.000011659 0.000013301 0.000003180 0.000004980 -0.000004256 0.000000037 -0.000003021 0.000007225 0.000001676 0.000002319 0.000004654 0.000002984 276.2047999999998 AuxInfo=1/0/N:21,22,5,6,19,20,15,16,7,8,13,10,14,11,17,12,18,9,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s3;s9;;s4s11;s10s12;s11;s10;s11s15;s14;s2s4s17;s14;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000217666 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,5,6,19,20,15,16,7,8,13,10,14,11,17,12,18,9,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s3;s9;;s4s11;s10s12;s11;s10;s11s15;s14;s2s4s17;s14;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13400.inp" -scrdir="/scratch/" chk=000217666-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 000217666 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000097 0.091784 0.027898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.488538e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.9645483669 252 592 252 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:21,22,5,6,19,20,15,16,7,8,13,10,14,11,17,12,18,9,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s3;s9;;s4s11;s10s12;s11;s10;s11s15;s14;s2s4s17;s14;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.251097 0.000000 2.325157 7.650676 0.000000 5.951821 2.320242 5.411132 0.000000 4.659839 8.460615 2.396723 6.505073 0.000000 4.163408 9.589420 2.390193 7.479578 1.549805 0.000000 3.715237 7.220965 1.496073 5.140252 1.549210 2.440264 0.000000 2.794717 9.052478 1.492403 6.842203 2.424560 1.544046 2.470047 0.000000 1.277058 7.313270 1.385989 4.998699 3.748564 3.640584 2.576269 2.485071 0.000000 2.412954 6.041973 2.492123 3.729774 4.511028 4.802210 3.032768 3.869181 1.509962 0.000000 5.081293 4.202568 5.236940 2.446586 6.812022 7.441104 5.268386 6.688023 4.375908 2.868995 0.000000 4.758216 3.636703 4.478270 1.404071 5.902500 6.676835 4.409491 5.945059 3.854920 2.453089 1.430346 0.000000 3.577243 4.755395 3.098661 2.439106 4.688287 5.350360 3.208168 4.546181 2.561023 1.408617 2.479622 1.417960 0.000000 6.525628 3.726510 6.677340 2.825921 8.115900 8.841728 6.591979 8.141444 5.847744 4.340538 1.472541 2.497130 3.809275 0.000000 2.945422 6.396056 3.656502 4.222543 5.640056 5.803017 4.171825 4.908317 2.514242 1.422550 2.467861 2.818659 2.440700 3.837597 0.000000 4.294786 5.621082 4.864348 3.724823 6.662937 7.024675 5.133420 6.209810 3.811279 2.450183 1.423186 2.437468 2.815879 2.556616 1.402087 0.000000 7.433967 2.444214 7.314375 2.436134 8.532981 9.435660 7.076129 8.793841 6.645932 5.166553 2.510000 2.864468 4.281700 1.433121 4.976386 3.838501 0.000000 7.214297 1.270631 6.780052 1.403899 7.807415 8.828662 6.449554 8.226996 6.310980 4.953075 2.933701 2.502643 3.767892 2.546093 5.179480 4.354181 1.485168 0.000000 7.281968 4.890652 7.684157 4.250283 9.191913 9.814602 7.660570 9.111056 6.749467 5.279187 2.543585 3.821581 5.020321 1.425393 4.440304 3.038741 2.447365 3.826669 0.000000 8.810490 2.877073 8.726058 3.725633 9.879174 10.821056 8.442103 10.208086 8.051664 6.563643 3.817070 4.282298 5.699043 2.479583 6.271894 5.033638 1.418151 2.484758 2.824600 0.000000 8.670312 5.110753 9.024842 5.087020 10.440081 11.139706 8.924271 10.469154 8.124399 6.639829 3.827088 4.960356 6.259337 2.464100 5.844361 4.443324 2.818489 4.302799 1.405241 2.438654 0.000000 9.363076 4.280850 9.496421 4.884597 10.758282 11.605957 9.279346 10.973351 8.707478 7.200082 4.334740 5.154525 6.552965 2.862640 6.641623 5.283228 2.448713 3.784864 2.454082 1.404122 1.420268 0.000000 5.559483 8.796944 3.334118 6.963945 1.102893 2.228495 2.210364 3.404709 4.608564 5.206586 7.264411 6.418891 5.340464 8.486385 6.217359 7.142672 8.875212 8.180900 9.519312 10.166033 10.719891 11.021438 0.000000 5.140442 8.388021 2.893995 6.558366 1.105715 2.189727 2.189054 2.829974 4.244084 4.987535 7.219679 6.144399 4.931563 8.489289 6.253778 7.229876 8.756117 7.867685 9.665114 10.091997 10.876079 11.076701 1.786372 0.000000 4.973535 10.441579 3.341958 8.384301 2.222941 1.102709 3.415199 2.212070 4.583733 5.814323 8.481453 7.654214 6.305619 9.882692 6.851876 8.090423 10.427800 9.746054 10.885305 11.814768 12.206909 12.640989 2.740043 2.463043 0.000000 4.344443 10.042274 2.857154 7.899336 2.193978 1.105656 2.849561 2.186085 3.901405 5.000994 7.568272 6.983299 5.728337 8.954424 5.778299 7.002775 9.664454 9.202244 9.805921 11.028248 11.139791 11.707118 2.476451 3.090010 1.787903 0.000000 3.979933 7.278404 2.145270 5.215932 2.211015 2.959821 1.107680 3.149281 2.858069 3.031085 4.987098 4.370827 3.369888 6.259956 3.861573 4.738020 6.858691 6.420362 7.202052 8.182972 8.460221 8.904446 2.433567 3.078962 4.007558 2.959671 0.000000 4.225261 6.272703 2.166673 4.302683 2.207337 3.372973 1.102176 3.286173 2.995066 3.050432 4.873233 3.809730 2.721778 6.101704 4.294596 5.037137 6.390630 5.605655 7.291885 7.736388 8.482360 8.685689 2.762503 2.398925 4.226004 3.909060 1.784625 0.000000 3.209632 9.169637 2.139312 7.033379 2.909471 2.207414 3.098740 1.107526 3.019831 4.373438 7.149588 6.270060 4.853210 8.586077 5.531879 6.794793 9.129406 8.436691 9.635811 10.544061 10.971583 11.391010 3.966861 2.892992 2.451468 3.086738 3.982044 3.653502 0.000000 2.415984 9.689524 2.127949 7.415003 3.386648 2.237689 3.305820 1.102440 2.590722 4.074536 6.932598 6.377378 5.014925 8.403692 4.867258 6.246415 9.197756 8.775137 9.248030 10.606883 10.637621 11.263979 4.256694 3.903706 2.793887 2.449939 3.749488 4.185930 1.784812 0.000000 3.861265 4.822802 2.926832 2.660280 4.225996 5.016522 2.926422 4.263302 2.795581 2.178254 3.464430 2.175030 1.096394 4.671591 3.439728 3.911595 4.889403 4.064091 5.968683 6.276351 7.135236 7.274744 4.945617 4.242985 5.864127 5.582820 3.408118 2.211258 4.377403 4.920963 0.000000 2.715821 7.479611 3.874382 5.315205 5.915602 5.809277 4.578135 4.890573 2.683708 2.171346 3.460491 3.911666 3.424291 4.730196 1.093745 2.177115 5.961165 6.253616 5.108415 7.201769 6.503343 7.439164 6.490456 6.628597 6.834176 5.638878 4.209140 4.929561 5.596950 4.612089 4.334759 0.000000 4.973439 6.292576 5.768173 4.620562 7.567625 7.841209 6.065603 7.042351 4.665859 3.432394 2.182380 3.435916 3.909760 2.800354 2.152320 1.094095 4.218827 5.026818 2.727706 5.204659 4.082319 5.157989 7.996416 8.204095 8.915924 7.708233 5.565154 6.049809 7.683015 6.960229 5.005418 2.489077 0.000000 6.083155 2.479895 5.282054 1.024524 6.162146 7.220264 4.939680 6.631756 5.079206 4.027564 3.371395 2.102682 2.625087 3.850280 4.801319 4.536899 3.351818 2.056144 5.274264 4.530432 6.078419 5.777314 6.646278 6.054205 8.040409 7.760672 5.198239 3.979313 6.699767 7.318620 2.402946 5.875306 5.504328 0.000000 6.938830 5.865016 7.557517 4.916293 9.174596 9.647391 7.648073 8.919970 6.536652 5.152033 2.785207 4.200953 5.190819 2.189004 4.076579 2.725762 3.447151 4.726895 1.094040 3.918398 2.158023 3.436741 9.510041 9.743752 10.731605 9.542520 7.117917 7.433121 9.515815 8.934842 6.226835 4.541137 2.053105 5.930712 0.000000 9.532357 2.507577 9.295486 4.028626 10.305605 11.341146 8.932852 10.767542 8.719088 7.267493 4.666356 4.873104 6.256947 3.452926 7.133196 5.969129 2.156897 2.639445 3.918817 1.094840 3.446695 2.190290 10.574282 10.420665 12.294200 11.619153 8.747964 8.131192 11.033688 11.247054 6.680244 8.110807 6.231543 4.647069 5.012778 0.000000 9.336105 6.184310 9.826792 6.157281 11.283447 11.915088 9.767130 11.242552 8.874066 7.423638 4.708049 5.937613 7.179929 3.451841 6.486027 5.094872 3.914120 5.398369 2.166956 3.431068 1.095634 2.183034 11.542265 11.778159 12.996393 11.843599 9.239693 9.397268 11.790547 11.335932 8.104215 7.012559 4.526778 7.157132 2.474821 4.357701 0.000000 10.451555 4.941298 10.581784 5.856978 11.797979 12.675873 10.333679 12.061173 9.801952 8.294607 5.429650 6.220996 7.627037 3.957532 7.724392 6.356354 3.443423 4.658268 3.444128 2.174171 2.186207 1.094915 12.031858 12.101617 13.708617 12.773286 9.948913 9.717669 12.472054 12.358421 8.317969 8.500099 6.170882 6.697901 4.335139 2.537886 2.515685 0.000000 C18H16N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,5,6,19,20,15,16,7,8,13,10,14,11,17,12,18,9,4,3,2,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s3;s9;;s4s11;s10s12;s11;s10;s11s15;s14;s2s4s17;s14;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7018766 0.1304553 0.1167546 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= 13530 NPrTT= 69888 LenC2= 11390 LenP2D= 36330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.01D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.895159525653 -953.430830746533 0.464328779120 -954.006120317312 -0.575289570779 -954.242064307200 -0.235943989888 -954.250872890435 -0.008808583235 -954.285838401525 -0.034965511090 -954.288095444046 -0.002257042521 -954.288488084944 -0.000392640897 -954.288549832259 -0.000061747316 -954.288564475103 -0.000014642844 -954.288568718479 -0.000004243376 -954.288713464127 -0.000144745648 -954.288713589245 -0.000000125119 -954.288713744911 -0.000000155665 -954.288713993400 -0.000000248489 -954.288714027343 -0.000000033943 -954.288714028779 -0.000000001436 -954.288714029018 -0.000000000239 -954.288714029035 -0.000000000017 -954.288714029039 -0.000000000005 -954.288714029 20 9.495871192426e+02 -5.503721147574e+03 1.958880765935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227747. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 8.78D+02 1.79D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.67D+02 1.95D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 8.76D-01 8.17D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 4.75D-04 2.32D-03. 85 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.04D-07 3.62D-05. 14 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.57D-11 5.08D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.37D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.985 -7.686 216.419 -18.743 -10.867 116.906 617.566 -53.377 507.302 -52.006 -34.872 202.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3466.300S 2017-11-30T09:04:22.000+01:00 -18.73743 -18.73015 -14.05394 -14.03459 -10.01007 -9.99889 -9.97351 -9.94700 -9.94054 -9.93665 -9.93406 -9.93291 -9.92984 -9.92705 -9.92370 -9.92198 -9.92129 -9.91923 -9.91692 -9.91645 -9.91577 -9.91257 -0.95484 -0.94324 -0.88066 -0.86255 -0.80112 -0.78760 -0.73587 -0.72396 -0.70351 -0.69249 -0.68410 -0.67374 -0.61287 -0.60397 -0.58333 -0.58147 -0.54908 -0.54317 -0.52223 -0.51638 -0.49891 -0.47980 -0.45991 -0.45482 -0.44811 -0.42838 -0.41243 -0.40554 -0.40353 -0.40205 -0.39959 -0.39307 -0.39045 -0.38546 -0.36865 -0.36047 -0.35621 -0.34858 -0.33952 -0.33676 -0.33368 -0.32345 -0.32266 -0.32067 -0.31407 -0.30806 -0.30263 -0.28103 -0.27040 -0.23916 -0.22504 -0.21285 -0.20753 -0.20580 -0.19504 -0.09028 -0.07735 -0.04823 -0.03794 -0.00055 0.01700 0.05094 0.06099 0.07169 0.07755 0.08092 0.08513 0.09418 0.10200 0.10831 0.11741 0.12453 0.12648 0.13019 0.13698 0.14089 0.14241 0.15020 0.16489 0.16613 0.17324 0.18018 0.18316 0.19027 0.19351 0.19562 0.20313 0.20600 0.20766 0.21360 0.22459 0.22873 0.23868 0.24375 0.24975 0.25716 0.26027 0.26350 0.27075 0.27267 0.28014 0.28031 0.28300 0.28585 0.29277 0.30383 0.30851 0.31099 0.32349 0.33119 0.33220 0.33751 0.34949 0.35247 0.35923 0.36202 0.36768 0.37097 0.37417 0.37886 0.38116 0.38656 0.39001 0.40222 0.40490 0.40787 0.41429 0.41568 0.42022 0.43390 0.44112 0.44408 0.45157 0.45545 0.46370 0.46578 0.47534 0.48808 0.50038 0.50158 0.52171 0.52960 0.53687 0.55412 0.56368 0.56845 0.59342 0.59973 0.60331 0.61079 0.63395 0.64166 0.65489 0.67035 0.68608 0.69177 0.69976 0.71551 0.73931 0.78157 0.79580 0.80043 0.81324 0.81725 0.83908 0.85588 0.86161 0.86977 0.87796 0.88339 0.89343 0.91701 0.91987 0.93319 0.94999 0.96719 0.97403 0.98062 0.98843 1.00220 1.00910 1.01795 1.04229 1.05426 1.07291 1.08231 1.08881 1.11544 1.12849 1.13180 1.13774 1.15898 1.16371 1.18923 1.19778 1.20609 1.22466 1.24574 1.26661 1.33345 1.36874 1.39832 1.43382 1.45070 1.49825 1.50166 1.70310 1.71621 22.25595 22.43637 22.47724 22.49937 22.52836 22.55938 22.56263 22.58125 22.59167 22.60355 22.62900 22.64906 22.65836 22.68730 22.72876 22.73885 22.76800 22.79731 31.49486 31.50416 41.56679 41.57186 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.279034 -0.260033 -0.162995 -0.447885 -0.449335 -0.445025 -0.343521 -0.360053 0.102593 0.356462 0.254545 0.289500 -0.549418 0.316256 -0.442411 -0.371156 0.109636 -0.024677 -0.380159 -0.348803 -0.236848 -0.240630 0.233471 0.223031 0.232267 0.224877 0.234374 0.229180 0.228485 0.268928 0.246788 0.265149 0.223317 0.330122 0.226616 0.278499 0.231462 0.236425 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 O O N N C C C C C C C C C C C C C C C C C C -0.279034 -0.260033 -0.162995 -0.117763 0.007167 0.012119 0.120033 0.137361 0.102593 0.356462 0.254545 0.289500 -0.302631 0.316256 -0.177262 -0.147839 0.109636 -0.024677 -0.153543 -0.070304 -0.005385 -0.004205 0.00000 8.79523961e-01 8.79274637e-03 1.37259620e+00 3.60984973e+02 -7.68572610e+00 2.16418800e+02 -1.87434462e+01 -1.08670378e+01 1.16905755e+02 -17.7560 -4.1251 -0.0005 0.0004 0.0007 4.7909 18.9733 30.6239 37.9928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5050 30.5034 37.5230 60.5834 84.8593 101.2179 130.7717 148.9416 196.4622 210.1744 221.5322 258.1135 261.2269 296.6537 307.6268 327.9778 379.7719 425.0551 430.4417 444.8222 461.6529 494.3845 513.5260 543.3540 564.5423 599.3161 621.5401 636.4712 644.8597 683.9322 700.7990 722.3745 727.0710 741.9920 749.6140 783.8787 790.4577 794.6342 837.3308 843.9991 858.9575 871.4110 893.6481 894.4288 914.0635 919.6438 954.5024 964.9953 979.7832 986.3289 994.3976 1006.7162 1039.3284 1058.7638 1086.1130 1107.9673 1133.8378 1136.9057 1150.4268 1153.2713 1165.9747 1177.0197 1183.5132 1221.5789 1241.0274 1246.1291 1261.1633 1281.1495 1292.1741 1300.3836 1313.5077 1322.4069 1331.3462 1333.9497 1361.4464 1378.9888 1392.4526 1398.3783 1436.0040 1460.8121 1466.2687 1471.6670 1472.5323 1488.9766 1496.6369 1517.5349 1543.7868 1559.0147 1589.7258 1612.3379 1626.3200 1630.1796 2985.3037 2988.9150 3008.4076 3010.3963 3064.0065 3074.8019 3080.1999 3093.5806 3129.0792 3133.1375 3145.7198 3150.8277 3160.4031 3171.1778 3173.7834 3516.4326 2.7011 4.4657 4.1445 3.9366 4.9189 4.3261 5.9533 6.0913 5.6637 2.0200 4.6284 2.8115 4.3063 6.3211 5.8594 6.0916 5.6461 3.3962 6.0871 3.6776 6.5494 7.5529 3.9924 4.0514 1.9366 5.9707 5.1588 6.0980 2.1111 5.0875 4.1464 3.0467 2.3596 4.4026 2.0325 4.9561 1.8275 2.7710 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