Gaussian 09 GINC-KIMIK2071 CBGUSER 000258717 EM64L-G09RevD.01 21-Feb-2018 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 192.13319999999993 0 1 AuxInfo=1/0/N:9,10,7,8,15,12,6,13,14,11,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,15.1/rA:27O1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s2;s2s3;s4s11;s3s5s13;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21451.inp" -scrdir="/scratch/" chk=000258717.chk nprocshared=4 mem=3GB #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 000258717 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 15 11 6 11 12 12 14 13 15 26 14 15 7 8 16 9 17 18 10 19 20 10 21 22 23 24 13 25 14 27 1.2168 1.502 1.4424 1.4179 1.3186 1.3964 1.3968 1.3983 1.005 1.3904 1.3631 1.544 1.544 1.1247 1.5373 1.1059 1.1036 1.5373 1.1036 1.1059 1.5406 1.1041 1.1039 1.1039 1.1041 1.4455 1.1055 1.4351 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 12 13 13 15 14 2 2 2 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 1 1 2 2 2 3 4 4 11 3 3 5 4 4 5 2 2 2 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 11 12 12 14 15 26 26 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 2 13 13 3 25 25 11 14 14 5 13 13 5 27 27 118.4211 119.6489 121.93 116.2968 106.3539 124.6314 129.0147 105.5954 111.3573 111.3572 106.5525 106.7519 110.4369 110.4358 107.4819 109.3801 112.2964 110.5932 111.7258 105.3748 107.4777 112.2983 109.3779 111.7285 110.5928 105.3771 107.7592 110.6638 110.9734 110.8602 110.8604 105.7587 107.7545 110.9718 110.6687 110.8596 110.8638 105.7574 120.3979 127.907 111.6951 125.5845 116.0076 118.4078 130.699 106.2833 123.0178 128.9704 121.4757 109.5539 112.2136 123.4865 124.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 6 6 12 12 6 6 11 11 14 14 12 12 15 15 26 26 13 13 26 26 15 15 14 14 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 2 2 4 4 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 13 13 13 13 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 14 14 13 13 13 13 15 15 15 15 14 14 15 15 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 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 7 8 16 7 8 16 1 13 1 13 3 25 3 25 2 25 5 13 11 14 11 14 5 27 5 27 3 13 4 27 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 4 14 4 14 3 5 3 5 -120.4916 120.4822 -0.004 59.5078 -59.5184 179.9954 0.0021 -179.9984 -179.9973 0.0022 179.9984 -0.002 -0.0022 179.9974 0.0005 -179.9991 179.9991 0.0009 179.9995 -0.001 0.0014 -179.9991 0.0004 -179.9998 179.9984 -0.0018 -179.9995 -0.001 0.0004 -179.9994 -105.429 134.4583 17.842 16.3112 -103.8015 139.5822 136.3964 16.2837 -100.3326 105.3813 -17.8913 -134.5102 -16.3589 -139.6316 103.7496 -136.4448 100.2825 -16.3364 -10.0851 -131.4447 111.4629 109.2549 -12.1047 -129.1971 -133.7053 104.9351 -12.1573 10.2094 -111.3337 131.5734 133.8308 12.2877 -104.8052 -109.1251 129.3318 12.2389 -0.0769 121.536 -121.3192 121.1603 -117.2269 -0.082 -121.6951 -0.0823 117.0626 -0.0021 179.9985 179.9985 -0.0009 179.9999 0.0013 -0.0006 -179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6056 LenP2D= 20837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.35D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00202 0.00593 0.01061 0.01318 0.01556 0.01625 0.01706 0.01725 0.01859 0.01915 0.01998 0.02176 0.02466 0.04006 0.04081 0.04330 0.04497 0.04612 0.04879 0.05108 0.05390 0.05543 0.05592 0.05907 0.06297 0.07008 0.07056 0.07237 0.07454 0.08755 0.09586 0.11312 0.13982 0.15779 0.16005 0.16133 0.18652 0.20429 0.22300 0.23058 0.23442 0.24744 0.25415 0.25849 0.26193 0.26713 0.27382 0.27913 0.28473 0.29482 0.31566 0.31924 0.32686 0.33029 0.33143 0.33225 0.33237 0.33284 0.33308 0.33386 0.33932 0.35224 0.35559 0.36191 0.38797 0.41927 0.42117 0.45035 0.45495 0.46370 0.46968 0.52214 0.57385 0.80605 RFO step: Lambda=-6.74613369D-08. 1 2 0.00085086 0.00000038 0.00000053 0.00000047 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 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 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 2.40370 2.84159 2.73686 2.64365 2.51533 2.62031 2.62955 2.63602 1.92777 2.65170 2.54937 2.93762 2.93361 2.08257 2.92746 2.09155 2.08389 2.96459 2.08648 2.08731 2.95230 2.08605 2.09053 2.08877 2.08705 2.71846 2.06284 2.68078 2.05506 2.01715 2.13089 2.13458 1.99284 1.86043 2.18914 2.23361 1.82222 1.94171 1.98949 1.82363 1.80813 1.93840 1.96614 1.82173 1.88434 1.96161 1.92583 1.99190 1.87629 1.86579 1.96234 1.87663 1.97966 1.92138 1.85598 1.82946 1.95895 1.92092 1.96134 1.92911 1.86512 1.84931 1.95606 1.92253 1.94384 1.93255 1.86084 2.13683 2.22253 1.92382 2.21012 2.01964 2.05339 2.27439 1.84563 2.16311 2.21421 2.14171 1.92726 1.96923 2.13909 2.17487 -1.58332 2.66321 0.50963 1.52283 -0.51383 -2.66741 -0.01919 3.12543 -3.12526 0.01936 -3.11505 0.03637 -0.01128 3.14014 0.00049 3.13209 -3.13951 -0.00055 3.13163 0.00121 -0.01093 -3.14136 -0.00128 3.13982 3.14131 -0.00077 3.13928 0.00005 0.00076 -3.14033 -1.48858 2.74540 0.67902 0.65609 -1.39311 2.82370 2.77111 0.72191 -1.34447 1.66724 -0.51615 -2.55318 -0.44553 -2.62892 1.61723 -2.54177 1.55803 -0.47900 -0.61599 -2.74968 1.45867 1.40442 -0.72928 -2.80411 -2.76402 1.38547 -0.68936 0.07107 -2.05245 2.16206 2.24391 0.12039 -1.94828 -1.96222 2.19745 0.12877 0.33405 2.46539 -1.75037 2.46619 -1.68565 0.38177 -1.73507 0.39627 2.46369 -0.00364 3.12499 3.13473 -0.01982 -3.14015 -0.00080 0.01171 -3.13213 0.00004 -0.00008 0.00000 0.00004 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00011 -0.00004 -0.00022 0.00013 0.00001 0.00002 0.00012 -0.00007 -0.00001 -0.00004 0.00000 -0.00001 0.00004 -0.00011 0.00003 0.00004 -0.00001 0.00002 0.00005 -0.00003 0.00005 -0.00004 0.00005 -0.00006 0.00004 -0.00004 0.00004 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00004 -0.00001 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0.00002 -0.00040 0.00032 0.00026 -0.00008 -0.00014 0.00008 -0.00081 0.00030 0.00036 -0.00024 -0.00008 -0.00014 -0.00003 0.00013 0.00007 -0.00033 -0.00017 -0.00023 0.00082 0.00118 0.00100 0.00046 0.00082 0.00064 0.00081 0.00117 0.00099 -0.00035 -0.00028 -0.00045 -0.00051 -0.00043 -0.00061 -0.00059 -0.00051 -0.00069 -0.00066 -0.00078 -0.00066 -0.00103 -0.00115 -0.00102 -0.00093 -0.00104 -0.00092 0.00058 0.00062 0.00056 0.00047 0.00051 0.00045 0.00062 0.00066 0.00060 -0.00074 -0.00026 -0.00021 0.00028 0.00016 0.00101 -0.00022 0.00063 2.40378 2.84135 2.73687 2.64378 2.51535 2.62039 2.62959 2.63600 1.92778 2.65173 2.54937 2.93750 2.93384 2.08261 2.92746 2.09152 2.08394 2.96468 2.08647 2.08723 2.95233 2.08606 2.09048 2.08884 2.08706 2.71844 2.06283 2.68070 2.05507 2.01728 2.13077 2.13457 1.99277 1.86042 2.18917 2.23360 1.82221 1.94197 1.98955 1.82368 1.80815 1.93817 1.96598 1.82182 1.88422 1.96176 1.92570 1.99186 1.87632 1.86573 1.96217 1.87684 1.97950 1.92147 1.85609 1.82930 1.95893 1.92097 1.96138 1.92908 1.86524 1.84937 1.95603 1.92253 1.94392 1.93253 1.86076 2.13686 2.22258 1.92374 2.21017 2.01952 2.05345 2.27422 1.84564 2.16327 2.21423 2.14168 1.92728 1.96924 2.13907 2.17488 -1.58447 2.66182 0.50837 1.52176 -0.51513 -2.66858 -0.01862 3.12550 -3.12476 0.01936 -3.11552 0.03678 -0.01166 3.14064 0.00094 3.13164 -3.14065 -0.00069 3.13126 0.00042 -0.01092 3.14143 -0.00096 3.14008 3.14124 -0.00091 3.13936 -0.00076 0.00106 -3.13997 -1.48883 2.74532 0.67888 0.65606 -1.39298 2.82377 2.77078 0.72174 -1.34470 1.66806 -0.51497 -2.55218 -0.44507 -2.62810 1.61788 -2.54096 1.55920 -0.47801 -0.61635 -2.74996 1.45821 1.40391 -0.72971 -2.80472 -2.76461 1.38496 -0.69005 0.07041 -2.05322 2.16141 2.24288 0.11925 -1.94931 -1.96315 2.19641 0.12785 0.33463 2.46601 -1.74981 2.46666 -1.68514 0.38222 -1.73445 0.39693 2.46429 -0.00438 3.12474 3.13452 -0.01954 -3.13999 0.00021 0.01148 -3.13150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.004049 0.000851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.706762e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 15 11 6 11 12 12 14 13 15 26 14 15 7 8 16 9 17 18 10 19 20 10 21 22 23 24 13 25 14 27 1.272 1.5037 1.4483 1.399 1.3311 1.3866 1.3915 1.3949 1.0201 1.4032 1.3491 1.5545 1.5524 1.102 1.5491 1.1068 1.1027 1.5688 1.1041 1.1046 1.5623 1.1039 1.1063 1.1053 1.1044 1.4385 1.0916 1.4186 1.0875 -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 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 6 6 11 12 13 13 15 14 2 2 2 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 1 1 2 2 2 3 4 4 11 3 3 5 4 4 5 2 2 2 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 11 12 12 14 15 26 26 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 2 13 13 3 25 25 11 14 14 5 13 13 5 27 27 115.5741 122.0912 122.3022 114.1811 106.595 125.4284 127.9766 104.4055 111.252 113.9896 104.4862 103.5983 111.062 112.6515 104.3774 107.9647 112.3917 110.3418 114.1273 107.5032 106.9021 112.4337 107.5228 113.4261 110.0872 106.3396 104.8206 112.2398 110.0603 112.3766 110.5297 106.8635 105.9576 112.0742 110.1528 111.3739 110.7272 106.618 122.4313 127.3415 110.227 126.6308 115.7166 117.6503 130.3128 105.7467 123.9374 126.8648 122.711 110.4241 112.8286 122.5606 124.6108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 6 6 12 12 6 6 11 11 14 14 12 12 15 15 26 26 13 13 26 26 15 15 14 14 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 2 2 4 4 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 13 13 13 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 14 14 13 13 13 13 15 15 15 15 14 14 15 15 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 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 7 8 16 7 8 16 1 13 1 13 3 25 3 25 2 25 5 13 11 14 11 14 5 27 5 27 3 13 4 27 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 4 14 4 14 3 5 3 -90.7175 152.5907 29.1994 87.2518 -29.4401 -152.8314 -1.0997 179.0741 -179.0642 1.1095 -178.4791 2.0841 -0.6463 179.9168 0.0281 179.4553 -179.8809 -0.0313 179.4292 0.0693 -0.6265 180.0136 -0.0735 179.8982 179.984 -0.0443 179.8675 0.0026 0.0436 -179.9274 -85.2896 157.2998 38.905 37.5914 -79.8193 161.7859 158.773 41.3624 -77.0324 95.5257 -29.5731 -146.2865 -25.5272 -150.6259 92.6607 -145.6325 89.2687 -27.4447 -35.2937 -157.5453 83.5754 80.4671 -41.7845 -160.6638 -158.3668 79.3817 -39.4976 4.072 -117.5966 123.8769 128.5666 6.8981 -111.6284 -112.427 125.9045 7.378 19.1399 141.2567 -100.2886 141.3023 -96.5809 21.8739 -99.4124 22.7045 141.1592 -0.2086 179.0488 179.607 -1.1356 -179.9176 -0.046 0.6707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.13319999999993 AuxInfo=1/0/N:9,10,7,8,15,12,6,13,14,11,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,15.1/rA:27O1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s2;s2s3;s4s11;s3s5s13;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310229 0.000000 4.166116 2.434139 0.000000 3.105542 3.755763 3.597519 0.000000 4.702082 4.138577 2.515011 2.292300 0.000000 2.786178 1.501980 3.771970 5.081949 5.640537 0.000000 3.907594 2.515717 4.308970 6.035355 6.364536 1.543959 0.000000 3.907493 2.515710 4.309020 6.035248 6.364505 1.543952 2.478256 0.000000 5.197706 3.422669 4.728514 7.123030 7.087029 2.484568 1.537284 2.486154 0.000000 5.197482 3.422108 4.727524 7.122335 7.086078 2.484481 2.486241 1.537268 1.540584 0.000000 1.216812 1.442355 2.951937 2.583414 3.686158 2.529526 3.618627 3.618550 4.761387 4.760907 0.000000 3.600036 1.417901 1.318595 4.090776 3.643188 2.524560 3.071949 3.072035 3.493769 3.492881 2.500817 0.000000 2.394047 2.389852 2.470241 1.396842 2.308312 3.787071 4.733424 4.733351 5.748539 5.747838 1.445520 2.730200 0.000000 3.678506 2.764078 1.396403 2.266000 1.390391 4.263818 5.008085 5.008062 5.734700 5.733795 2.531743 2.306533 1.435086 0.000000 4.403923 4.545076 3.563265 1.398335 1.363111 5.998004 6.846108 6.846030 7.777240 7.776396 3.662306 4.452824 2.237513 2.193241 0.000000 2.246484 2.117402 4.549300 5.066060 6.061976 1.124690 2.204860 2.204840 3.354311 3.354495 2.516098 3.421592 3.944509 4.751728 6.175630 0.000000 4.168535 3.336276 5.319591 6.625054 7.216461 2.177165 1.105910 3.092005 2.186832 3.157170 4.181353 4.107019 5.416308 5.882123 7.560157 2.322744 0.000000 3.991508 2.564846 3.935880 5.689740 5.875497 2.212369 1.103573 3.365078 2.199338 3.334320 3.547437 2.892166 4.438186 4.597668 6.392028 2.843774 1.757292 0.000000 3.991031 2.565018 3.936495 5.689521 5.875722 2.212383 3.365341 1.103569 3.334981 2.199356 3.547225 2.892867 4.438112 4.597927 6.391999 2.843448 4.099704 4.078176 0.000000 4.168858 3.336535 5.319943 6.625483 7.216904 2.177133 3.091545 1.105914 3.156058 2.186816 4.181703 4.107304 5.416715 5.882528 7.560613 2.322800 3.363668 4.099260 1.757319 0.000000 5.983215 4.422741 5.814658 8.106584 8.153361 3.311404 2.186365 3.247023 1.104100 2.191762 5.688928 4.586925 6.752571 6.802410 8.811518 3.971889 2.326133 2.849257 4.195717 3.637055 0.000000 5.726268 3.709180 4.432498 7.226888 6.861766 3.175517 2.190137 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1.83881 -0.55600 -0.01463 1.56856 0.03527 0.40481 0.36992 0.47054 0.00109 1.41631 0.00772 0.25480 0.13972 0.00106 0.33199 0.45050 0.00011 -0.11236 -0.00017 0.32147 -0.00222 -0.16831 0.27926 -0.00016 0.39980 -0.39169 0.58729 -0.00214 -0.00007 0.58063 -1.41155 1.01685 -0.00371 -0.00045 -0.57114 0.29413 -1.75601 1.04556 0.55244 -0.09483 0.00218 -0.62724 -0.03265 -0.52577 -0.00295 0.59942 -0.07043 -0.07944 0.14519 0.00032 0.04711 -0.44086 0.02189 0.80424 -0.89114 -0.00193 -0.06079 3.79382 -0.11691 0.83493 0.01141 0.05137 0.69849 0.67339 -1.26710 -0.00307 -0.28740 -0.04091 0.40461 -0.13303 0.00487 -0.00099 0.01970 0.01826 -0.00088 -0.00001 0.02052 0.01392 0.00000 -0.07161 -0.03340 -0.02198 -0.02377 0.02738 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13241 0.85927 0.96764 0.84035 1.29816 1.06539 1.05712 0.43215 0.20693 0.37939 1.15933 0.83089 0.83472 0.72211 0.97120 0.97015 1.10570 0.12776 0.03527 0.43377 1.15971 0.83037 0.88657 0.73203 0.91088 1.15400 0.87711 -0.16969 0.28879 0.28197 1.15917 0.83107 0.83601 0.72190 0.97864 1.01754 1.11987 0.11500 0.14979 0.44321 1.15985 0.83024 0.89494 0.76256 0.92269 1.10700 0.86489 -0.01451 0.22467 0.29142 1.17440 0.81406 0.73458 0.57617 0.75831 0.94021 0.87992 -0.01394 0.18659 0.03015 1.17429 0.81420 0.72674 0.62381 0.88769 0.89853 0.88209 0.15705 0.16541 0.14453 1.17429 0.81420 0.72675 0.62379 0.88837 0.89648 0.88346 0.15808 0.16396 0.14480 1.17429 0.81426 0.72623 0.60238 0.90290 0.89960 0.86283 0.19991 0.18948 0.09304 1.17429 0.81426 0.72624 0.60241 0.90242 0.90278 0.86014 0.19931 0.19328 0.08994 1.17439 0.81397 0.78766 0.15230 0.88597 0.87356 0.78967 0.11185 0.06510 0.15976 1.17443 0.81429 0.77777 0.44036 0.95196 0.82839 0.78067 0.09046 0.14669 0.20495 1.17423 0.81406 0.75039 0.37158 0.83358 0.91232 0.87772 -0.02933 -0.01391 0.24268 1.17432 0.81410 0.76723 0.38517 0.87357 0.87757 0.83058 -0.04618 0.21990 0.22454 1.17443 0.81420 0.77949 0.43578 0.95203 0.79276 0.81151 0.12869 0.11135 0.21832 0.50216 0.21510 0.51460 0.24666 0.51309 0.24099 0.51308 0.24098 0.51459 0.24676 0.51653 0.24693 0.51729 0.24884 0.51729 0.24885 0.51653 0.24692 0.51076 0.22976 0.49052 0.17960 0.51136 0.21748 1.7574 2.7359 0.1261 3.2541 -66.5314 -103.1830 -87.6140 -13.8473 -0.4565 -0.7468 19.2447 -17.4069 -1.8379 -13.8473 -0.4565 -0.7468 -86.7620 17.6111 0.9598 7.2464 56.6231 2.1013 -7.4720 3.7428 0.7174 0.9807 -3038.6164 -854.2800 -301.9355 -171.1097 -13.7203 -97.9552 -14.5813 -10.8664 -9.4343 -720.2753 -647.5220 -174.4705 -4.1760 -6.9860 -6.4532 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:9,10,7,8,15,12,6,13,14,11,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,15.1/rA:27O1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s2;s2s3;s4s11;s3s5s13;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385658 0.000000 4.242029 2.439439 0.000000 3.110731 3.730855 3.572089 0.000000 4.746148 4.127363 2.495254 2.286047 0.000000 2.793992 1.503705 3.799564 5.035944 5.630294 0.000000 3.465401 2.524331 4.540807 5.738051 6.340935 1.554522 0.000000 4.246443 2.563051 4.267139 6.241189 6.453654 1.552399 2.441567 0.000000 4.780139 3.168904 4.523864 6.569984 6.662765 2.452005 1.549145 2.499900 0.000000 5.260983 3.376581 4.646566 7.069986 7.010712 2.507426 2.465511 1.568795 1.562289 0.000000 1.271986 1.448282 2.971209 2.568221 3.693798 2.497770 3.331955 3.824377 4.326987 4.741537 0.000000 3.656836 1.398961 1.331056 4.051928 3.626901 2.540354 3.352226 2.961732 3.369989 3.405326 2.494001 0.000000 2.430466 2.368035 2.461938 1.391495 2.317498 3.749123 4.523809 4.893039 5.266621 5.690993 1.438548 2.698537 0.000000 3.714896 2.737441 1.386609 2.240566 1.403220 4.240540 4.998902 5.063954 5.340961 5.649645 2.522004 2.281762 1.418609 0.000000 4.417079 4.516895 3.527843 1.394920 1.349069 5.958964 6.656409 6.998981 7.248730 7.703094 3.650273 4.413807 2.234008 2.175069 0.000000 2.314888 2.074778 4.483262 5.011476 5.989467 1.102047 2.205082 2.223108 3.411747 3.424447 2.488679 3.340200 3.882330 4.662185 6.102327 0.000000 3.917744 3.428282 5.595708 6.545589 7.346982 2.168612 1.106798 2.816949 2.194745 2.878220 4.087394 4.371914 5.396960 6.005223 7.568930 2.407032 0.000000 3.136356 2.669893 4.524495 5.230241 5.986461 2.222304 1.102749 3.422389 2.238864 3.446381 3.077829 3.543949 4.158524 4.747266 6.173157 2.691956 1.781916 0.000000 4.551677 2.678222 3.895170 6.126326 6.101321 2.221983 3.388809 1.104115 3.334718 2.248880 3.943834 2.733485 4.791340 4.773437 6.744323 2.792962 3.883128 4.256076 0.000000 4.634865 3.411136 5.294849 6.956983 7.378501 2.159293 2.933378 1.104559 3.189773 2.207135 4.476357 4.002325 5.669213 5.994902 7.821801 2.361300 2.892718 3.966905 1.767857 0.000000 5.627148 4.228797 5.533050 7.501046 7.620459 3.419337 2.216509 3.398081 1.103892 2.229890 5.292992 4.437992 6.244714 6.337545 8.188132 4.261696 2.463762 2.742858 4.293773 3.881163 0.000000 4.879542 3.064037 3.849988 6.145240 5.961293 2.890426 2.190737 3.087276 1.106258 2.208337 4.200755 2.906193 4.869015 4.725421 6.652798 3.936593 3.089256 2.477920 3.664956 3.984900 1.775078 0.000000 5.901107 3.741625 4.406691 7.290857 6.878342 3.255277 3.359030 2.232980 2.218381 1.105332 5.179913 3.335379 5.904134 5.592784 7.736527 4.242925 3.926864 4.211993 2.426268 2.992987 2.834129 2.387956 0.000000 6.047379 4.369505 5.745161 8.085958 8.107925 3.280407 3.063030 2.207873 2.209479 1.104417 5.676845 4.497822 6.717391 6.739835 8.773471 4.013075 3.099639 4.099361 2.929064 2.332475 2.405207 3.047639 1.771930 0.000000 4.499001 2.115181 2.076512 5.142632 4.549613 2.687554 3.365624 2.544980 2.940628 2.660994 3.446444 1.091606 3.789026 3.281499 5.447470 3.650276 4.331218 3.808386 2.262811 3.635485 3.970446 2.512807 2.351202 3.737071 0.000000 3.041882 4.279980 4.518042 1.020135 3.267227 5.411598 6.064796 6.721779 7.075061 7.628844 2.925642 4.841532 2.150041 3.229830 2.176634 5.200908 6.749497 5.491690 6.692579 7.326212 7.962327 6.754468 7.965217 8.591323 5.928557 0.000000 5.292716 5.592553 4.548671 2.182034 2.160845 7.018623 7.689910 8.078158 8.304410 8.788513 4.653179 5.491579 3.273530 3.231772 1.087492 7.110755 8.582816 7.151760 7.809575 8.883876 9.222072 7.687170 8.811410 9.859238 6.512893 2.610349 0.000000 1.4515154 0.3891501 0.3367323 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6069 LenP2D= 20918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.15D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -681.342194237502 -681.192327468582 0.149866768920 -681.530736179111 -0.338408710528 -681.580582377760 -0.049846198649 -681.609300974298 -0.028718596538 -681.615599465640 -0.006298491342 -681.616541586264 -0.000942120624 -681.616610751216 -0.000069164952 -681.616624413350 -0.000013662134 -681.616760493988 -0.000136080637 -681.616760613478 -0.000000119490 -681.616760771949 -0.000000158471 -681.616760914927 -0.000000142978 -681.616760937568 -0.000000022641 -681.616760940019 -0.000000002451 -681.616760940235 -0.000000000216 -681.616760940249 -0.000000000014 -681.616760940256 -0.000000000007 -681.616760940 18 6.786992762773e+02 -3.551193762538e+03 1.209250460114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.91398159e-01 1.07637824e+00 4.96287133e-02 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 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 0.003051542 0.079374671 0.003368507 -0.001169602 -0.019533193 -0.000775592 -0.013224807 -0.008896015 -0.000458977 0.010472654 -0.019147389 -0.000742120 -0.012560842 0.000792461 -0.000049141 -0.011364968 0.012634237 0.000349037 0.001622670 0.007256060 -0.009786404 0.001764676 0.006239449 0.010504368 0.009505491 -0.007453739 -0.008496158 0.009234499 -0.008207901 0.007908633 -0.005397615 -0.059031616 -0.002532155 0.007445298 0.012950909 0.000565468 0.001605641 -0.013772138 -0.000563230 0.009421774 0.021837700 0.000953337 0.013567231 -0.007870204 -0.000243822 -0.004740770 -0.015215561 -0.000654639 0.000128700 0.000300961 0.001611128 -0.002417117 0.000943550 0.001140868 -0.002342341 0.000990511 -0.001063084 0.000158297 0.000453903 -0.001630646 0.000251982 -0.000305063 -0.000578708 -0.000585196 -0.001175810 -0.000208303 -0.000534184 -0.001158410 0.000133098 0.000248636 -0.000340024 0.000551175 -0.006347244 0.004816176 0.000170705 -0.005623239 0.012839629 0.000513137 -0.002171165 0.000676849 0.000013519 0.079374671 0.013106432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.628022116157 -681.628039700938 -0.000017584782 -681.628039480523 0.000000220416 -681.628039770813 -0.000000290291 -681.628039790424 -0.000000019611 -681.628039792956 -0.000000002532 -681.628039793182 -0.000000000226 -681.628039793199 -0.000000000017 -681.628039793197 0.000000000002 -681.628039793 9 6.784834430606e+02 -3.558350788278e+03 1.212906712966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747943 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0.440407 0.448386 0.450901 0.468600 0.479897 0.485815 0.504290 0.531691 0.539849 0.547397 0.562881 0.564715 0.597640 0.604705 0.632568 0.639456 0.664072 0.681440 0.700871 0.729943 0.742440 0.752272 0.800982 0.810588 0.814674 0.847569 0.877708 0.883456 0.917517 0.925099 0.964906 0.983195 0.997104 1.017214 1.026070 1.040333 1.043573 1.078328 1.102095 1.114966 1.132347 1.135506 1.150651 1.158966 1.228618 1.245056 1.305596 1.338666 1.392100 1.421464 1.481692 1.488728 1.535485 1.720231 22.338147 22.428635 22.467412 22.491799 22.582614 22.590955 22.606738 22.646236 22.668566 22.674328 31.449929 31.478507 31.507051 31.545628 41.563720 29.117659 22.044471 22.045385 22.045813 22.046898 15.956241 15.956074 15.955389 15.953265 15.951657 15.958986 15.957403 15.958743 15.957257 15.958305 2.015312 2.126967 2.084892 2.078928 2.071714 1.465188 1.827206 1.543881 1.401370 1.680358 1.710809 1.682571 1.634440 1.398371 1.459185 1.672205 1.307858 1.427988 1.138349 1.140544 1.281192 1.308204 1.230733 1.545449 1.233092 2.368471 1.447196 1.299275 1.324221 1.347605 1.282759 1.290402 1.142216 1.686618 1.688877 1.884385 2.185522 2.099865 1.863957 1.957777 1.867617 2.065024 1.385318 1.345814 1.409352 1.715732 1.677863 1.273191 1.440150 1.263748 1.589549 1.203813 1.288231 1.543006 1.762770 1.765075 1.416075 1.838858 1.336092 1.641549 1.365714 1.413926 1.821567 1.637024 1.476932 1.650908 1.449117 1.299039 1.600011 1.174116 1.344203 1.492959 1.435740 1.606380 1.752748 1.656354 1.827930 1.834170 1.844670 1.423175 1.964728 1.593999 2.290085 1.691481 1.991486 2.290195 2.577495 2.719374 2.244188 2.385070 1.981416 1.933721 2.124237 2.127334 1.899009 2.427517 2.901259 2.031020 3.033722 2.831837 2.543005 2.112537 1.940942 1.854052 2.177313 1.996792 1.956650 1.952513 2.307453 2.470940 2.600054 2.387906 2.734014 2.637421 2.610422 2.837432 2.709301 2.649105 2.855509 2.967920 2.824460 2.782528 2.919959 3.019720 2.742909 2.798154 2.998146 2.756150 2.788284 2.742376 2.684524 2.747739 2.639570 2.641043 2.801095 3.060895 2.861857 2.988902 3.836598 3.809851 3.761772 3.368837 3.773560 5.204112 57.406462 57.401680 57.418774 57.398499 57.406884 57.409010 57.408311 57.372833 57.374338 57.390971 80.072909 80.073514 80.069444 80.068764 105.842513 6.784834430606D+02 PT3140.900S 2018-02-21T21:37:36.000+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 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 -0.238811 -0.190914 0.048262 -0.372206 -0.043764 -0.080470 -0.474338 -0.474175 -0.464925 -0.465062 0.185767 -0.209987 0.066685 -0.120809 -0.218571 0.282737 0.238746 0.245923 0.245933 0.238650 0.236536 0.233872 0.233854 0.236556 0.259483 0.329877 0.271153 0.00000 -10.02098 -9.98654 -9.98176 -9.97113 -9.96083 -9.95418 -9.91283 -9.90687 -9.90624 -9.90339 -0.97218 -0.95301 -0.91128 -0.84925 -0.81888 -0.76526 -0.71933 -0.66602 -0.65733 -0.62440 -0.60417 -0.57785 -0.55131 -0.52692 -0.51723 -0.48416 -0.46859 -0.45789 -0.44675 -0.42926 -0.42200 -0.40762 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22.33815 22.42864 22.46741 22.49180 22.58261 22.59095 22.60674 22.64624 22.66857 22.67433 31.44993 31.47851 31.50705 31.54563 41.56372 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74794 -14.07860 -14.07150 -14.01085 -14.00672 -10.02098 -9.98654 -9.98176 -9.97113 -9.96083 -9.95418 -9.91283 -9.90687 -9.90624 -9.90339 -0.97218 -0.95301 -0.91128 -0.84925 -0.81888 -0.76526 -0.71933 -0.66602 -0.65733 -0.62440 -0.60417 -0.57785 -0.55131 -0.52692 -0.51723 -0.48416 -0.46859 -0.45789 -0.44675 -0.42926 -0.42200 -0.40762 -0.39899 -0.38802 -0.36786 -0.36681 -0.34031 -0.32559 -0.32265 -0.31736 -0.31241 -0.30887 -0.28977 -0.27303 -0.24962 -0.24750 -0.22709 -0.21640 -0.20934 -0.07419 -0.05949 -0.00973 0.04236 0.06613 0.06734 0.07737 0.08190 0.09160 0.09617 0.10278 0.11283 0.11577 0.12255 0.14026 0.14566 0.15201 0.15926 0.17037 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13252 0.85918 0.97174 0.86657 1.29321 1.02156 1.06034 0.43976 0.23480 0.39007 1.15932 0.83090 0.83460 0.71999 0.97848 0.98298 1.08853 0.13650 0.04125 0.40021 1.15976 0.83030 0.89125 0.74342 0.90947 1.13088 0.88818 -0.15254 0.28074 0.27191 1.15917 0.83107 0.83500 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3.3587 -24.6338 0 -681.6280398 7.223E-9 3.426E-5 14.3621072,-13.4114305,-0.9506767,-9.4086049,4.4647199,1.656873 C01 [X(C10H12N4O1)] 0.7552982 0.9826198 -0.1969628 @ 0.000023506 0.000034354 -0.000027752 0.000088175 0.000092853 0.000002899 0.000021997 -0.000011684 0.000045090 -0.000030091 0.000031838 0.000005576 0.000005582 -0.000009313 -0.000059020 -0.000131330 -0.000058736 -0.000043234 -0.000008812 0.000012707 0.000016770 0.000046755 0.000027684 0.000059840 -0.000000350 -0.000031573 -0.000038873 -0.000003954 0.000003704 0.000004604 -0.000049772 -0.000017130 0.000016826 -0.000006552 -0.000057923 -0.000062888 0.000068169 -0.000075497 -0.000031987 -0.000043592 0.000066140 0.000061062 -0.000007075 0.000023065 -0.000005360 0.000022783 0.000005705 -0.000003072 0.000010713 -0.000007493 0.000007002 0.000011549 -0.000010627 -0.000004341 -0.000000062 -0.000005526 -0.000007892 -0.000006425 -0.000013292 -0.000007960 -0.000003470 -0.000000654 0.000015902 -0.000002002 -0.000002503 0.000022679 -0.000003627 -0.000012868 0.000014406 0.000000318 -0.000006158 0.000011617 -0.000002704 0.000008851 0.000018170 0.000003151 0.000002204 -0.000007627 -0.000002877 0.000011874 -0.000002439 192.13319999999993 AuxInfo=1/0/N:9,10,7,8,15,12,6,13,14,11,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,15.1/rA:27O1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s2;s2s3;s4s11;s3s5s13;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000258717 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.13319999999993 0 1 AuxInfo=1/0/N:9,10,7,8,15,12,6,13,14,11,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,15.1/rA:27O1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s2;s2s3;s4s11;s3s5s13;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31154.inp" -scrdir="/scratch/" chk=000258717-Freq.chk nprocshared=4 mem=3GB #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 000258717 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000071 0.031495 0.011015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.202879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.3325885644 174 408 174 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 192.13319999999993 AuxInfo=1/0/N:9,10,7,8,15,12,6,13,14,11,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,15.1/rA:27O1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s2;s2s3;s4s11;s3s5s13;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385658 0.000000 4.242029 2.439439 0.000000 3.110731 3.730855 3.572089 0.000000 4.746148 4.127363 2.495254 2.286046 0.000000 2.793992 1.503705 3.799564 5.035945 5.630295 0.000000 3.465401 2.524331 4.540807 5.738052 6.340935 1.554522 0.000000 4.246443 2.563051 4.267139 6.241190 6.453654 1.552400 2.441567 0.000000 4.780139 3.168904 4.523864 6.569984 6.662765 2.452005 1.549145 2.499900 0.000000 5.260983 3.376580 4.646566 7.069986 7.010712 2.507425 2.465511 1.568794 1.562289 0.000000 1.271986 1.448282 2.971209 2.568222 3.693798 2.497770 3.331955 3.824377 4.326987 4.741536 0.000000 3.656836 1.398961 1.331056 4.051928 3.626901 2.540355 3.352226 2.961733 3.369989 3.405326 2.494001 0.000000 2.430466 2.368035 2.461937 1.391496 2.317498 3.749123 4.523809 4.893040 5.266621 5.690993 1.438548 2.698537 0.000000 3.714896 2.737441 1.386608 2.240566 1.403220 4.240540 4.998902 5.063954 5.340961 5.649644 2.522004 2.281761 1.418609 0.000000 4.417080 4.516896 3.527843 1.394919 1.349069 5.958965 6.656409 6.998981 7.248730 7.703094 3.650274 4.413808 2.234008 2.175070 0.000000 2.314887 2.074778 4.483263 5.011476 5.989467 1.102048 2.205083 2.223109 3.411747 3.424448 2.488679 3.340201 3.882330 4.662185 6.102327 0.000000 3.917744 3.428281 5.595708 6.545589 7.346982 2.168611 1.106798 2.816948 2.194745 2.878220 4.087393 4.371914 5.396959 6.005222 7.568930 2.407032 0.000000 3.136356 2.669893 4.524496 5.230242 5.986461 2.222303 1.102749 3.422389 2.238864 3.446381 3.077829 3.543949 4.158524 4.747266 6.173158 2.691956 1.781916 0.000000 4.551677 2.678222 3.895171 6.126326 6.101322 2.221983 3.388810 1.104116 3.334718 2.248879 3.943834 2.733486 4.791340 4.773437 6.744324 2.792962 3.883127 4.256076 0.000000 4.634865 3.411135 5.294849 6.956983 7.378501 2.159293 2.933378 1.104559 3.189772 2.207134 4.476356 4.002325 5.669213 5.994902 7.821801 2.361299 2.892717 3.966904 1.767857 0.000000 5.627149 4.228797 5.533050 7.501046 7.620459 3.419336 2.216508 3.398081 1.103892 2.229890 5.292992 4.437992 6.244714 6.337544 8.188133 4.261696 2.463762 2.742858 4.293772 3.881163 0.000000 4.879543 3.064038 3.849989 6.145241 5.961294 2.890426 2.190737 3.087276 1.106259 2.208338 4.200755 2.906194 4.869016 4.725421 6.652798 3.936594 3.089256 2.477920 3.664956 3.984900 1.775078 0.000000 5.901107 3.741625 4.406692 7.290857 6.878342 3.255277 3.359030 2.232980 2.218381 1.105332 5.179913 3.335380 5.904134 5.592784 7.736528 4.242925 3.926864 4.211994 2.426268 2.992987 2.834129 2.387956 0.000000 6.047379 4.369504 5.745161 8.085958 8.107925 3.280406 3.063029 2.207872 2.209478 1.104417 5.676844 4.497822 6.717391 6.739835 8.773471 4.013075 3.099638 4.099361 2.929063 2.332475 2.405207 3.047639 1.771930 0.000000 4.499001 2.115180 2.076513 5.142632 4.549613 2.687554 3.365623 2.544980 2.940627 2.660994 3.446444 1.091606 3.789026 3.281498 5.447471 3.650276 4.331218 3.808386 2.262811 3.635485 3.970446 2.512807 2.351202 3.737070 0.000000 3.041882 4.279980 4.518041 1.020135 3.267227 5.411599 6.064796 6.721780 7.075061 7.628844 2.925643 4.841532 2.150041 3.229830 2.176634 5.200908 6.749497 5.491691 6.692579 7.326212 7.962327 6.754468 7.965218 8.591323 5.928557 0.000000 5.292717 5.592554 4.548671 2.182034 2.160845 7.018624 7.689911 8.078159 8.304410 8.788513 4.653180 5.491579 3.273531 3.231773 1.087492 7.110756 8.582816 7.151761 7.809576 8.883877 9.222072 7.687170 8.811410 9.859238 6.512894 2.610349 0.000000 C10H12N4O 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 0 192.13319999999993 AuxInfo=1/0/N:9,10,7,8,15,12,6,13,14,11,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,12.2,13.2,15.1/rA:27O1NN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8s9;s1s2;s2s3;s4s11;s3s5s13;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4515156 0.3891500 0.3367323 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= 6555 NPrTT= 33762 LenC2= 6069 LenP2D= 20918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.15D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -681.356522957652 -681.146424376855 0.210098580798 -681.533350593716 -0.386926216861 -681.582747603976 -0.049397010260 -681.614847548636 -0.032099944660 -681.626348544408 -0.011500995772 -681.627865604403 -0.001517059995 -681.627962623596 -0.000097019193 -681.627980021863 -0.000017398267 -681.628067880106 -0.000087858243 -681.628067607607 0.000000272500 -681.628068136525 -0.000000528918 -681.628068211001 -0.000000074476 -681.628068243826 -0.000000032824 -681.628068246997 -0.000000003171 -681.628068247255 -0.000000000258 -681.628068247260 -0.000000000005 -681.628068247277 -0.000000000017 -681.628068247 18 6.784833456500e+02 -3.558350825692e+03 1.212906823230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 3.22D+02 1.16D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.75D+02 2.46D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 8.35D-01 1.10D-01. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 3.79D-04 1.87D-03. 57 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 6.21D-08 2.18D-05. 9 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 6.82D-12 5.51D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.62D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.340 -2.467 130.562 6.356 -0.183 82.202 310.482 -21.550 320.581 18.514 -4.171 129.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1316S 2018-02-21T21:43:11.000+01:00 -18.74793 -14.07859 -14.07149 -14.01084 -14.00672 -10.02097 -9.98653 -9.98176 -9.97113 -9.96082 -9.95419 -9.91283 -9.90687 -9.90626 -9.90339 -0.97217 -0.95301 -0.91127 -0.84925 -0.81888 -0.76526 -0.71933 -0.66602 -0.65733 -0.62440 -0.60416 -0.57785 -0.55131 -0.52692 -0.51724 -0.48416 -0.46859 -0.45789 -0.44675 -0.42926 -0.42200 -0.40761 -0.39899 -0.38802 -0.36786 -0.36680 -0.34031 -0.32559 -0.32265 -0.31736 -0.31241 -0.30887 -0.28977 -0.27302 -0.24962 -0.24750 -0.22709 -0.21640 -0.20933 -0.07419 -0.05948 -0.00972 0.04236 0.06612 0.06733 0.07737 0.08191 0.09160 0.09617 0.10276 0.11284 0.11577 0.12254 0.14027 0.14566 0.15201 0.15926 0.17038 0.17963 0.18479 0.19946 0.21286 0.21515 0.22161 0.22626 0.23148 0.24641 0.24733 0.25971 0.27207 0.27575 0.27958 0.28822 0.29033 0.29615 0.30299 0.31559 0.31728 0.33199 0.33584 0.34205 0.35308 0.36193 0.36792 0.37470 0.40024 0.41084 0.42601 0.43418 0.43538 0.44040 0.44840 0.45090 0.46863 0.47988 0.48579 0.50430 0.53169 0.53986 0.54740 0.56288 0.56473 0.59763 0.60470 0.63257 0.63946 0.66409 0.68146 0.70086 0.72998 0.74244 0.75226 0.80096 0.81060 0.81469 0.84757 0.87772 0.88344 0.91751 0.92508 0.96490 0.98321 0.99708 1.01722 1.02607 1.04032 1.04358 1.07832 1.10207 1.11496 1.13235 1.13550 1.15066 1.15898 1.22862 1.24507 1.30559 1.33868 1.39210 1.42144 1.48171 1.48873 1.53551 1.72022 22.33815 22.42865 22.46740 22.49181 22.58261 22.59095 22.60673 22.64622 22.66856 22.67433 31.44993 31.47851 31.50705 31.54563 41.56373 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 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 -0.269814 -0.172770 0.046604 -0.373733 -0.040070 -0.071497 -0.425043 -0.505281 -0.442947 -0.441715 0.174056 -0.233671 0.090494 -0.125551 -0.224837 0.280100 0.215244 0.255094 0.238325 0.245628 0.232291 0.224664 0.223293 0.230269 0.268572 0.333934 0.268362 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 -0.269814 -0.172770 0.046604 -0.039799 -0.040070 0.208602 0.045296 -0.021328 0.014007 0.011847 0.174056 0.034901 0.090494 -0.125551 0.043524 0.00000 -7.83158163e-01 9.80592027e-01 -1.66631497e-02 1.86339694e+02 -2.46650378e+00 1.30562374e+02 6.35576029e+00 -1.82858279e-01 8.22020262e+01 -7.9441 -5.2374 -0.0007 -0.0006 0.0002 12.4436 36.5349 68.3063 93.1036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2516 68.2960 93.0912 144.6848 165.9759 198.1712 241.2304 262.4072 290.1843 308.8981 423.0497 469.6327 524.0429 561.9561 583.5618 607.5469 623.3771 671.9717 673.6692 692.6866 731.0145 752.6675 765.0082 773.6258 825.1211 831.5546 869.7819 885.5534 899.6794 905.9213 917.3199 941.4614 973.1135 1023.7938 1052.9840 1065.8189 1078.2866 1091.9502 1144.3270 1158.2434 1162.7081 1188.9488 1213.0999 1236.8067 1242.7636 1254.5642 1291.5771 1295.4762 1318.2372 1319.1199 1321.5259 1336.7355 1380.2087 1385.5056 1399.1913 1460.7313 1471.1357 1472.1357 1480.5104 1482.4780 1495.3049 1522.3148 1652.1804 2999.1912 3005.4420 3007.2432 3019.0794 3048.2804 3067.5244 3068.7299 3079.4384 3088.0847 3184.2149 3241.9636 3581.3593 4.0197 4.4172 2.4804 3.5439 4.1653 3.9805 3.3784 3.7325 4.3552 5.6522 4.2763 3.4766 8.8768 3.3828 3.8838 3.7426 3.3953 7.3601 1.5320 3.1759 5.1928 3.8963 1.3297 6.5928 1.5232 2.0614 5.1079 2.6180 1.4301 2.1731 5.6130 1.6507 2.9949 1.5812 2.9465 2.1102 2.2996 1.9134 1.6678 1.8669 2.5276 1.4496 1.9197 1.5012 2.1403 1.3647 1.3381 1.2165 1.7475 2.4762 1.5132 2.6116 2.1766 2.5660 1.5934 1.1168 1.1913 2.5462 1.0940 5.1587 1.0986 7.8303 11.3362 1.0600 1.0656 1.0616 1.0651 1.1011 1.0930 1.0968 1.1005 1.1032 1.0915 1.0991 1.0825 0.0031 0.0121 0.0127 0.0437 0.0676 0.0921 0.1158 0.1514 0.2161 0.3178 0.4509 0.4518 1.4363 0.6294 0.7792 0.8139 0.7774 1.9581 0.4096 0.8978 1.6349 1.3005 0.4585 2.3248 0.6110 0.8398 2.2767 1.2096 0.6820 1.0508 2.7828 0.8620 1.6709 0.9764 1.9249 1.4123 1.5753 1.3442 1.2867 1.4756 2.0132 1.2073 1.6645 1.3530 1.9476 1.2655 1.3151 1.2029 1.7891 2.5387 1.5571 2.7495 2.4430 2.9022 1.8379 1.4040 1.5190 3.2512 1.4128 6.6798 1.4473 10.6914 18.2319 5.6179 5.6712 5.6563 5.7197 6.0283 6.0597 6.0857 6.1485 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