Gaussian 09 GINC-KIMIK2034 CBGUSER 000051100 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.17199999999985 0 1 AuxInfo=1/0/N:8,9,19,17,18,14,15,16,7,11,12,10,13,6,4,2,5,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2,17.2,19.1/rA:34O1NNN2N2N2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s1s2s7;;s4s11;s3s4s5;s11;s11;s6s12;s14;s15;s17s18;s7;s8;s8;s8;s9;s9;s9;s2;s3;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32639.inp" -scrdir="/scratch/" chk=000051100.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051100 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 16 14 14 14 14 14 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 15.9949146 14.0030740 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 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 0 2 2 2 2 2 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 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 1 2 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 14 14 15 15 16 17 17 18 18 19 10 3 10 27 13 28 12 13 6 13 16 8 9 10 20 21 22 23 24 25 26 12 14 15 16 17 29 18 30 31 19 32 19 33 34 1.2294 1.3647 1.383 1.0141 1.4002 1.0113 1.3416 1.3463 1.3492 1.3524 1.3454 1.5274 1.5267 1.5272 1.0975 1.0948 1.0957 1.0955 1.0954 1.095 1.0957 1.4408 1.3979 1.3979 1.3711 1.3949 1.087 1.3949 1.0877 1.0823 1.3948 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 2 2 13 12 6 5 8 8 8 9 9 10 7 7 7 21 21 22 7 7 7 24 24 25 1 1 2 12 12 14 4 4 11 3 3 4 11 11 17 11 11 18 6 6 12 14 14 19 15 15 19 17 17 18 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 10 27 27 13 28 28 13 13 16 9 10 20 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 7 7 14 15 15 11 16 16 4 5 5 17 29 29 18 30 30 12 31 31 19 32 32 19 33 33 18 34 34 118.2911 116.4651 125.2437 119.4487 118.2747 119.9885 115.0438 118.2097 118.7765 110.4474 110.1878 108.6555 111.1111 107.8034 108.5511 111.0058 111.2061 110.8297 108.2998 108.0276 107.3264 110.6928 110.8501 111.5125 108.0528 107.5496 108.0387 125.0176 122.7896 112.1921 120.2234 120.2156 119.561 116.0108 121.8744 122.1146 117.4381 117.2904 125.2715 120.2219 122.1461 117.6174 120.2187 121.6403 118.1387 120.824 114.6278 124.5346 119.9995 120.0304 119.9693 120.0021 120.0192 119.9786 119.9969 120.0049 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 27 27 3 3 27 27 2 2 28 28 13 13 12 12 13 6 6 5 5 9 9 9 10 10 10 20 20 20 8 8 8 10 10 10 20 20 20 8 8 9 9 20 20 14 14 15 15 12 12 15 15 12 12 14 14 4 4 11 11 11 11 29 29 11 11 30 30 14 14 32 32 15 15 33 33 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 3 3 3 10 10 10 10 13 13 13 13 12 12 13 13 6 13 13 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 13 28 13 28 1 7 1 7 4 5 4 5 11 16 3 5 16 3 4 12 31 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 4 16 4 16 17 29 17 29 18 30 18 30 6 31 6 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 103.5518 -93.6188 -76.5485 86.281 -0.0057 -179.7096 -179.8958 0.4003 -13.9825 166.0677 -176.5141 3.5361 179.9051 0.0024 -179.9427 0.0027 -0.0046 179.9438 -0.0016 0.0095 -178.7082 58.1482 -62.4993 178.1996 -178.7146 60.6379 -58.6633 -59.9045 179.4481 60.1469 178.834 -61.2757 59.1415 56.2354 176.1257 -63.4571 -62.5924 57.2978 177.7151 -91.1651 88.5464 31.5834 -148.7051 149.9609 -30.3275 150.0984 -29.9991 -29.9156 149.9869 179.9947 -1.4317 0.0086 178.5822 -179.9902 -0.5574 -0.0042 179.4287 -0.0086 178.5764 -179.9054 -1.3204 -0.0095 179.6787 -178.6464 1.0417 0.0006 179.8979 -179.4518 0.4455 0.0058 179.953 -179.6825 0.2647 -0.0014 -179.9486 -179.8987 0.1541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9213 LenP2D= 29756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.98D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00172 0.00350 0.00404 0.00473 0.00834 0.01362 0.01794 0.01945 0.02115 0.02132 0.02139 0.02151 0.02157 0.02157 0.02159 0.02161 0.02258 0.02290 0.02320 0.02431 0.02502 0.02698 0.04033 0.04282 0.04582 0.04757 0.05534 0.05562 0.05649 0.05724 0.05744 0.13843 0.15453 0.15824 0.15929 0.15992 0.15999 0.16000 0.16008 0.16018 0.16029 0.16059 0.16098 0.16161 0.16268 0.16684 0.17505 0.21867 0.22004 0.22032 0.22781 0.23367 0.23922 0.24447 0.24757 0.24923 0.25077 0.25639 0.26994 0.28844 0.29586 0.30188 0.32067 0.33999 0.34172 0.34186 0.34215 0.34256 0.34404 0.34445 0.35220 0.35258 0.35270 0.35354 0.35604 0.35825 0.40584 0.42026 0.42241 0.43965 0.45040 0.45485 0.45997 0.46207 0.46543 0.46819 0.47678 0.48876 0.50532 0.52732 0.53399 0.54874 0.56368 0.60268 0.89672 RFO step: Lambda=-9.04581664D-09. 1 2 0.00104777 0.00000039 0.00000022 0.00000005 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 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 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 2.38071 2.63319 2.65490 1.93190 2.62235 1.93321 2.59086 2.57544 2.57907 2.63255 2.59047 2.93286 2.92523 2.90322 2.09699 2.08783 2.08621 2.08913 2.08804 2.08799 2.08592 2.80400 2.68787 2.68706 2.69532 2.66495 2.06939 2.66185 2.06762 2.06179 2.67323 2.06981 2.67514 2.07014 2.07033 2.11909 2.03380 2.10396 2.12477 2.06191 2.03180 2.02121 2.03494 2.07817 1.94239 1.89493 1.89874 1.91449 1.90277 1.91027 1.92329 1.91784 1.94760 1.89596 1.89165 1.88631 1.94801 1.92528 1.91593 1.89003 1.88584 1.89755 2.12825 2.16066 1.99425 2.12503 2.08348 2.07468 2.05324 2.07616 2.15378 2.08395 1.98189 2.21633 2.10229 2.10375 2.07699 2.10487 2.06097 2.11734 2.13828 1.99639 2.14849 2.09852 2.08973 2.09493 2.09703 2.09216 2.09399 2.08897 2.09611 2.09811 1.38876 -1.36052 -1.50950 2.02441 0.12708 -3.02202 3.01567 -0.13344 0.23615 -2.95042 2.99179 -0.19477 -3.14058 0.00440 3.12908 0.03911 0.01050 -3.14011 -0.04756 0.02974 -3.10434 1.02143 -1.06722 3.12388 3.13026 1.04161 -1.05047 -1.07534 3.11919 1.02711 -3.08534 -0.98331 1.10735 1.10054 -3.08061 -0.98995 -0.99095 1.11108 -3.08144 -1.17993 1.96933 0.94603 -2.18789 3.03293 -0.10099 2.92149 -0.22365 -0.22042 2.91763 3.13735 -0.02375 -0.00393 3.11816 -3.13479 0.00214 0.00649 -3.13976 -0.03812 3.09531 3.10706 -0.04269 -0.00130 3.13560 -3.12369 0.01322 -0.00381 3.13446 -3.14059 -0.00232 0.00405 -3.13894 -3.13284 0.00735 -0.00150 3.14149 -3.13977 0.00322 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00009 -0.00004 0.00000 0.00003 0.00002 -0.00004 0.00002 0.00008 0.00000 -0.00011 0.00007 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 0.00008 0.00000 -0.00001 0.00002 -0.00007 0.00000 -0.00006 0.00003 0.00000 -0.00006 -0.00004 0.00006 0.00002 0.00003 -0.00003 -0.00001 -0.00004 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00008 -0.00010 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00095 0.00114 0.00027 0.00047 -0.00025 -0.00026 0.00047 0.00046 0.00002 -0.00003 -0.00015 -0.00020 -0.00002 -0.00003 -0.00010 -0.00004 0.00002 0.00010 0.00005 -0.00008 -0.00002 -0.00023 -0.00023 -0.00026 -0.00020 -0.00020 -0.00022 -0.00023 -0.00023 -0.00026 0.00015 0.00015 0.00016 0.00019 0.00019 0.00020 0.00011 0.00011 0.00012 -0.00024 -0.00023 -0.00024 -0.00023 -0.00016 -0.00016 -0.00063 -0.00062 -0.00064 -0.00063 -0.00005 -0.00006 -0.00003 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00009 0.00002 0.00008 0.00001 0.00002 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00021 0.00020 -0.00005 -0.00005 -0.00009 -0.00008 0.00016 0.00017 -0.00006 -0.00005 -0.00005 -0.00004 -0.00005 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00008 0.00007 0.00006 0.00006 0.00005 0.00004 0.00007 0.00006 0.00006 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00016 -0.00026 -0.00015 -0.00025 0.00004 -0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00006 -0.00006 0.00004 0.00004 -0.00004 -0.00003 0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00007 -0.00006 -0.00001 0.00007 0.00002 -0.00006 0.00001 0.00009 -0.00003 -0.00013 0.00005 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00008 0.00006 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00005 0.00006 0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00004 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00007 -0.00009 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00116 0.00134 0.00023 0.00041 -0.00034 -0.00034 0.00063 0.00063 -0.00003 -0.00007 -0.00020 -0.00024 -0.00007 0.00002 -0.00010 -0.00006 0.00001 0.00009 0.00005 -0.00005 0.00002 -0.00023 -0.00024 -0.00026 -0.00018 -0.00019 -0.00021 -0.00023 -0.00024 -0.00026 0.00023 0.00022 0.00023 0.00025 0.00024 0.00025 0.00019 0.00018 0.00018 -0.00028 -0.00027 -0.00026 -0.00025 -0.00018 -0.00018 -0.00079 -0.00087 -0.00079 -0.00088 -0.00001 -0.00009 0.00000 -0.00008 0.00004 0.00000 0.00003 0.00000 0.00003 -0.00004 0.00012 0.00005 -0.00002 -0.00003 0.00006 0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 2.38073 2.63312 2.65484 1.93188 2.62242 1.93323 2.59080 2.57545 2.57916 2.63252 2.59034 2.93291 2.92519 2.90321 2.09699 2.08782 2.08621 2.08913 2.08804 2.08799 2.08592 2.80395 2.68785 2.68707 2.69538 2.66496 2.06939 2.66184 2.06763 2.06179 2.67322 2.06981 2.67515 2.07014 2.07033 2.11916 2.03389 2.10402 2.12476 2.06193 2.03174 2.02121 2.03494 2.07816 1.94240 1.89487 1.89869 1.91456 1.90279 1.91028 1.92328 1.91783 1.94756 1.89598 1.89166 1.88635 1.94802 1.92529 1.91595 1.89002 1.88583 1.89754 2.12822 2.16065 1.99429 2.12503 2.08346 2.07469 2.05326 2.07617 2.15375 2.08391 1.98194 2.21632 2.10228 2.10375 2.07699 2.10487 2.06098 2.11733 2.13829 1.99647 2.14840 2.09851 2.08973 2.09493 2.09703 2.09217 2.09398 2.08897 2.09610 2.09811 1.38992 -1.35918 -1.50927 2.02482 0.12675 -3.02236 3.01630 -0.13280 0.23611 -2.95049 2.99159 -0.19501 -3.14065 0.00441 3.12898 0.03905 0.01050 -3.14002 -0.04752 0.02970 -3.10432 1.02120 -1.06747 3.12362 3.13008 1.04141 -1.05068 -1.07557 3.11895 1.02685 -3.08511 -0.98309 1.10758 1.10079 -3.08037 -0.98970 -0.99076 1.11126 -3.08126 -1.18020 1.96906 0.94578 -2.18814 3.03275 -0.10117 2.92070 -0.22452 -0.22122 2.91674 3.13734 -0.02384 -0.00393 3.11808 -3.13476 0.00214 0.00652 -3.13977 -0.03809 3.09527 3.10718 -0.04264 -0.00133 3.13557 -3.12363 0.01327 -0.00385 3.13445 -3.14060 -0.00230 0.00407 -3.13892 -3.13282 0.00738 -0.00149 3.14150 -3.13978 0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.004071 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.636921e-08 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 1 2 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 11 11 11 12 14 14 15 15 16 17 17 18 18 19 10 3 10 27 13 28 12 13 6 13 16 8 9 10 20 21 22 23 24 25 26 12 14 15 16 17 29 18 30 31 19 32 19 33 34 1.2598 1.3934 1.4049 1.0223 1.3877 1.023 1.371 1.3629 1.3648 1.3931 1.3708 1.552 1.548 1.5363 1.1097 1.1048 1.104 1.1055 1.1049 1.1049 1.1038 1.4838 1.4224 1.4219 1.4263 1.4102 1.0951 1.4086 1.0941 1.091 1.4146 1.0953 1.4156 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 10 2 2 13 12 6 5 8 8 8 9 9 10 7 7 7 21 21 22 7 7 7 24 24 25 1 1 2 12 12 14 4 4 11 3 3 4 11 11 17 11 11 18 6 6 12 14 14 19 15 15 19 17 17 18 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 10 27 27 13 28 28 13 13 16 9 10 20 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 7 7 14 15 15 11 16 16 4 5 5 17 29 29 18 30 30 12 31 31 19 32 32 19 33 33 18 34 34 121.4151 116.5284 120.548 121.7405 118.139 116.4135 115.8066 116.5937 119.0704 111.2905 108.5712 108.7899 109.6925 109.0206 109.4506 110.1966 109.884 111.5892 108.6304 108.3837 108.0776 111.6129 110.3107 109.7745 108.291 108.0509 108.7217 121.9397 123.7967 114.2621 121.7552 119.3746 118.8702 117.6419 118.9555 123.4024 119.4017 113.554 126.9864 120.4523 120.5357 119.0027 120.6002 118.0848 121.3145 122.5143 114.385 123.0992 120.2362 119.7326 120.0307 120.1511 119.8718 119.9769 119.689 120.0981 120.2129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 27 27 3 3 27 27 2 2 28 28 13 13 12 12 13 6 6 5 5 9 9 9 10 10 10 20 20 20 8 8 8 10 10 10 20 20 20 8 8 9 9 20 20 14 14 15 15 12 12 15 15 12 12 14 14 4 4 11 11 11 11 29 29 11 11 30 30 14 14 32 32 15 15 33 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 3 3 3 10 10 10 10 13 13 13 13 12 12 13 13 6 13 13 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 13 28 13 28 1 7 1 7 4 5 4 5 11 16 3 5 16 3 4 12 31 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 4 16 4 16 17 29 17 29 18 30 18 30 6 31 6 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 79.5702 -77.9518 -86.4878 115.9902 7.2812 -173.1492 172.785 -7.6454 13.5302 -169.0465 171.417 -11.1597 -179.9419 0.2519 179.2833 2.2406 0.6014 -179.9148 -2.7253 1.7042 -177.8658 58.5236 -61.1474 178.9852 179.3507 59.6796 -60.1877 -61.6125 178.7164 58.8491 -176.7769 -56.3395 63.4467 63.0565 -176.5061 -56.7199 -56.7772 63.6602 -176.5536 -67.6049 112.8345 54.2037 -125.3569 173.7744 -5.7862 167.389 -12.8142 -12.6292 167.1677 179.7568 -1.3608 -0.2251 178.6572 -179.6105 0.1224 0.3719 -179.8952 -2.1842 177.3483 178.0214 -2.446 -0.0747 179.6567 -178.974 0.7574 -0.2186 179.5912 -179.9428 -0.133 0.2321 -179.8481 -179.4985 0.4214 -0.086 179.9942 -179.8956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.17199999999985 AuxInfo=1/0/N:8,9,19,17,18,14,15,16,7,11,12,10,13,6,4,2,5,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2,17.2,19.1/rA:34O1NNN2N2N2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s1s2s7;;s4s11;s3s4s5;s11;s11;s6s12;s14;s15;s17s18;s7;s8;s8;s8;s9;s9;s9;s2;s3;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318441 0.000000 2.742123 1.364650 0.000000 3.769607 2.707089 2.347427 0.000000 4.640386 3.587669 2.350719 2.396704 0.000000 5.669196 4.696306 3.584552 2.769018 1.349198 0.000000 2.424255 2.416665 3.692685 4.422413 5.877493 6.874682 0.000000 3.252979 3.200089 4.408929 4.312781 6.260835 7.022744 1.527370 0.000000 2.848095 3.679907 4.815761 5.757680 7.051305 8.103875 1.526671 2.508544 0.000000 1.229367 1.382969 2.358776 3.413866 4.535246 5.596450 1.527154 2.504987 2.518413 0.000000 5.656176 4.889566 4.707770 2.360357 4.137976 3.692248 6.044667 5.363899 7.359647 5.369773 0.000000 4.965978 4.042291 3.548737 1.341645 2.697474 2.362318 5.675881 5.362818 7.003327 4.719400 1.440783 0.000000 3.581071 2.387823 1.400204 1.346314 1.352364 2.318234 4.588531 4.910271 5.827168 3.316859 3.576593 2.267556 0.000000 7.046762 6.137686 5.904740 3.592553 5.004273 4.262571 7.329186 6.569698 8.679613 6.716863 1.397942 2.461263 4.687911 0.000000 5.236773 4.844833 4.974216 2.802752 4.975481 4.784933 5.433000 4.508891 6.627840 4.989756 1.397866 2.461102 4.124954 2.415867 0.000000 5.797135 4.867859 4.036171 2.371229 2.319085 1.345414 6.782280 6.634298 8.076508 5.663605 2.460930 1.371109 2.636164 2.938414 3.673185 0.000000 7.916601 7.135560 7.074522 4.740869 6.363461 5.646522 7.988745 7.006472 9.284863 7.575429 2.421332 3.739758 5.941481 1.394854 2.789698 4.312264 0.000000 6.359163 6.059480 6.318664 4.174274 6.340821 6.050533 6.294473 5.124416 7.402767 6.096575 2.421227 3.739613 5.508146 2.789593 1.394855 4.842861 2.415904 0.000000 7.619985 7.102109 7.251154 4.973456 6.933659 6.411174 7.534755 6.375003 8.714480 7.308472 2.795894 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2.179831 9.376033 9.026693 8.528451 7.412975 11.409581 11.194247 10.837542 8.498025 9.065002 2.484431 5.012949 4.587932 0.000000 6.792997 6.390929 6.854648 4.872504 7.259447 7.126011 6.126949 4.987523 7.491841 6.320200 3.449261 4.680437 6.214999 3.921396 2.172853 5.964401 3.440620 1.095474 2.180307 6.140190 5.196705 5.287426 3.968463 8.326842 7.636638 7.751811 6.186314 7.853323 5.016226 2.522914 6.260491 4.347498 0.000000 8.716449 8.314357 8.453352 6.164010 8.222732 7.679449 8.455004 7.370415 9.857251 8.395838 3.939033 5.422594 7.500477 3.441468 3.440762 6.335319 2.180781 2.182922 1.095572 8.493466 7.668664 7.534014 6.336782 10.662609 10.085976 10.036922 8.166071 9.412016 4.335426 4.356990 6.202186 2.512188 2.514286 0.000000 0.5129657 0.2361403 0.1695448 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9159 LenP2D= 29510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -851.835663956838 -851.299657522271 0.536006434567 -851.932999901127 -0.633342378856 -852.173276385498 -0.240276484370 -852.173885043990 -0.000608658492 -852.184848797380 -0.010963753391 -852.185549379227 -0.000700581847 -852.185748841978 -0.000199462751 -852.185830331988 -0.000081490010 -852.185853246407 -0.000022914419 -852.185860843535 -0.000007597128 -852.185953691453 -0.000092847918 -852.185953219859 0.000000471594 -852.185954049185 -0.000000829326 -852.185954101912 -0.000000052727 -852.185954121803 -0.000000019891 -852.185954123398 -0.000000001595 -852.185954123421 -0.000000000023 -852.185954123422 -0.000000000001 -852.185954123 19 8.493843372712e+02 -4.708826968343e+03 1.645585968172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.69070384e-01 -1.57859995e+00 1.61466711e+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 8 7 7 7 7 7 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 -0.000049680 0.014562936 -0.038607643 0.007527457 0.006658909 -0.003853186 -0.029262276 0.017565928 0.002744245 0.015399638 -0.012047018 0.003332880 0.012238518 0.030118551 0.000128135 -0.000355700 0.024083096 -0.002506797 0.005855684 -0.003447589 0.000181019 -0.009957555 -0.001436281 0.002409999 0.005429079 0.002188203 -0.002744845 0.007656041 -0.029499083 0.032894340 -0.006172913 -0.003631361 -0.000595304 0.003270438 -0.031123214 0.003364510 0.026266771 -0.011074092 -0.000105370 -0.014015477 0.002533855 0.003750895 0.010116602 -0.012600570 -0.004907789 -0.018323859 0.028055912 -0.004679935 -0.009585977 0.001340278 0.003538620 0.004871642 -0.006767540 -0.003002946 -0.008172906 -0.011587542 0.000152309 0.000516996 0.001560717 0.008492439 0.002768839 -0.005315105 0.002432492 -0.000132592 -0.001155911 -0.006129628 -0.006802911 0.000620837 0.003266878 0.005467430 0.003527099 -0.001092491 0.001627076 -0.005382861 0.003847741 -0.002208927 0.000190402 -0.004787866 0.001359754 -0.009768226 0.005866920 0.001629126 0.010629401 -0.003636189 0.000858082 0.006736482 0.001516395 0.005081525 0.005651819 0.000109651 -0.005860977 -0.000934097 -0.001205774 -0.005803363 0.000395465 0.002249265 0.002636484 -0.005124384 -0.002381009 -0.003872071 -0.005525016 -0.000041961 0.038607643 0.010836832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.207413829063 -852.207429051296 -0.000015222233 -852.207429042637 0.000000008660 -852.207429089396 -0.000000046759 -852.207429139759 -0.000000050363 -852.207429142517 -0.000000002758 -852.207429142764 -0.000000000247 -852.207429142785 -0.000000000021 -852.207429142759 0.000000000026 -852.207429143 9 8.481413584875e+02 -4.668815006623e+03 1.626336406243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.744773 -14.070458 -14.069649 -14.052322 -14.039243 -14.025975 -10.018104 -10.010126 -9.982412 -9.948061 -9.937357 -9.928392 -9.927598 -9.926105 -9.924317 -9.923103 -9.920832 -9.896400 -9.892668 -0.983499 -0.961723 -0.924187 -0.869870 -0.810070 -0.791656 -0.749505 -0.724259 -0.706410 -0.693083 -0.638283 -0.626994 -0.624859 -0.585533 -0.562579 -0.560311 -0.539206 -0.518570 -0.512755 -0.481813 -0.475690 -0.455015 -0.441936 -0.430812 -0.417314 -0.409439 -0.400643 -0.392334 -0.389751 -0.389423 -0.368076 -0.352303 -0.348330 -0.334133 -0.328815 -0.328584 -0.321303 -0.318894 -0.309065 -0.305498 -0.304531 -0.278935 -0.266910 -0.245981 -0.243846 -0.238123 -0.223293 -0.211079 -0.190016 -0.115037 -0.076012 -0.052132 -0.035964 -0.030932 0.037775 0.045989 0.063649 0.071282 0.090930 0.095160 0.099981 0.102869 0.106296 0.117062 0.120081 0.122797 0.130571 0.134494 0.138456 0.153092 0.159015 0.165483 0.173007 0.179034 0.183078 0.188189 0.193398 0.204048 0.210941 0.217582 0.222496 0.230129 0.244317 0.248405 0.252694 0.259692 0.265216 0.273215 0.280458 0.282225 0.286966 0.298811 0.308702 0.310404 0.319555 0.327360 0.328461 0.332181 0.336602 0.337874 0.342897 0.354723 0.361792 0.376738 0.378929 0.380533 0.386883 0.390909 0.394653 0.396016 0.406690 0.415653 0.417981 0.421594 0.440403 0.446351 0.456871 0.458264 0.460871 0.471216 0.481219 0.494816 0.497686 0.503762 0.530479 0.543204 0.561295 0.566370 0.580901 0.583087 0.592735 0.614267 0.621909 0.641491 0.650138 0.652386 0.658613 0.678317 0.690862 0.709383 0.726057 0.740557 0.771930 0.791134 0.810665 0.815709 0.836873 0.844547 0.871179 0.888931 0.901329 0.920884 0.927796 0.939929 0.941713 0.959801 0.977975 0.984444 1.004505 1.015443 1.040432 1.055821 1.105555 1.106785 1.118028 1.129998 1.142895 1.149853 1.173531 1.198707 1.223032 1.241797 1.254295 1.309484 1.335429 1.383482 1.407598 1.426830 1.446575 1.483793 1.522487 1.721476 22.268237 22.410408 22.423735 22.473852 22.540383 22.570745 22.573552 22.607339 22.620685 22.646994 22.673857 22.690438 22.766307 31.397593 31.442077 31.483461 31.519668 31.544563 41.559250 29.117272 22.046859 22.046690 22.047301 22.046404 22.045007 15.955776 15.957163 15.954641 15.952922 15.953730 15.958419 15.954519 15.956044 15.955707 15.955583 15.954049 15.956997 15.957140 2.023059 2.133817 2.368484 2.103141 1.879200 1.611082 1.790307 1.608795 1.745167 1.611638 1.789157 1.743508 1.385039 1.660725 1.545211 1.557883 1.484266 1.562456 1.586357 1.418513 1.484597 1.233963 1.277102 1.475349 1.236932 1.434965 1.036779 1.296451 1.280383 1.241262 2.069771 1.072587 1.076645 1.299013 1.456978 1.448875 1.458385 1.386462 1.301384 1.244942 1.328554 1.822197 1.954862 1.529585 1.470656 1.606199 1.832082 2.192334 2.141357 1.808679 1.684800 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 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 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 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|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 1.13252 0.85917 0.97612 0.84928 1.07617 1.24143 1.05960 0.39507 0.40862 0.23660 1.15919 0.83115 0.82672 0.71579 1.15287 0.93080 1.00257 0.41827 0.15826 0.17770 1.15909 0.83124 0.82083 0.72045 0.95721 0.92105 1.22872 0.14476 0.10702 0.42164 1.15971 0.83031 0.88376 0.74974 0.94579 1.08573 0.90693 -0.00375 0.24027 0.29175 1.16003 0.82996 0.91198 0.80193 0.93154 1.03753 0.86387 0.10047 0.21723 0.24787 1.16012 0.82990 0.92096 0.80802 0.86352 1.12897 0.81410 -0.01253 0.27026 0.25601 1.17432 0.81414 0.72601 0.58316 0.86890 0.84747 0.90514 0.05716 0.07251 0.14084 1.17426 0.81432 0.72579 0.69792 0.89592 0.88079 0.92446 0.17938 0.16872 0.21641 1.17425 0.81435 0.72596 0.69368 0.85308 0.92142 0.92968 0.12681 0.21895 0.22346 1.17462 0.81400 0.79681 0.24839 0.74515 0.87581 0.83556 0.12852 0.09499 0.02486 1.17435 0.81384 0.75468 0.46211 0.91381 0.90442 0.78860 -0.21982 -0.14143 0.21344 1.17444 0.81390 0.77505 0.38818 0.86634 0.93025 0.76019 -0.07772 0.01060 0.18098 1.17442 0.81423 0.79279 0.24288 0.86408 0.88141 0.79150 0.01548 0.20746 0.18116 1.17439 0.81401 0.75292 0.56192 0.91568 0.94028 0.75349 0.04719 0.15567 0.23942 1.17439 0.81395 0.75556 0.56114 0.96057 0.90780 0.73770 0.17709 0.03780 0.22128 1.17432 0.81411 0.76336 0.49011 0.92967 0.86630 0.81828 0.15737 0.14329 0.22789 1.17441 0.81413 0.75539 0.52686 0.94151 0.90868 0.75602 0.15439 -0.03385 0.23747 1.17441 0.81412 0.75495 0.52991 0.91469 0.93700 0.75439 -0.02710 0.13068 0.24358 1.17444 0.81415 0.75894 0.53110 0.92209 0.92961 0.74252 0.03262 0.09162 0.23254 0.51743 0.28454 0.51038 0.27225 0.50734 0.24752 0.51203 0.27067 0.51082 0.27013 0.51047 0.27492 0.50684 0.24690 0.49166 0.18624 0.48394 0.16788 0.51669 0.25620 0.51172 0.22119 0.51426 0.23762 0.51534 0.25190 0.51545 0.25265 0.51519 0.25009 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 O N N N N N 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 -0.234567 -0.373316 -0.312006 -0.090240 -0.102409 -0.039327 -0.189646 -0.677966 -0.681641 0.261285 0.335985 0.177795 0.034580 -0.354965 -0.347294 -0.384705 -0.235022 -0.226633 -0.229635 0.198030 0.217370 0.245139 0.217292 0.219049 0.214603 0.246261 0.322102 0.348174 0.227114 0.267087 0.248118 0.232766 0.231900 0.234724 0.00000 -3.92113175e-01 -1.95169706e+00 1.38172811e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9967 -4.9607 3.5120 6.1592 -90.9485 -118.0202 -115.7977 0.0062 11.5379 1.7827 17.3070 -9.7647 -7.5423 0.0062 11.5379 1.7827 -80.1144 -80.8194 -14.9980 -1.5994 -10.0657 16.7723 1.4056 10.6524 7.3613 7.0849 -5112.0040 -2767.5298 -294.8352 52.5756 143.3628 132.6926 59.8630 61.9822 43.8418 -1198.1332 -1057.0692 -495.7062 8.6201 -1.3285 -23.1247 0 -852.2074291 5.487E-9 1.205E-5 12.8673256,-7.2598459,-5.6074797,0.0045897,8.5781208,1.3253714 C01 [X(C13H15N5O1)] -0.3921132 -1.9516971 1.3817281 @ 0.000001811 0.000003063 0.000010572 -0.000028745 0.000015064 -0.000004242 0.000036402 -0.000029698 0.000019634 -0.000017641 0.000012643 -0.000006013 0.000013720 -0.000010233 0.000012297 -0.000047074 -0.000033685 -0.000000787 0.000019272 0.000008475 -0.000001687 -0.000004497 -0.000006661 -0.000009397 -0.000010283 0.000001143 0.000002464 -0.000004919 -0.000001238 -0.000001732 -0.000003177 0.000011605 -0.000002384 0.000013291 -0.000026807 0.000014261 -0.000021314 0.000009954 -0.000007235 0.000013162 0.000000780 0.000000743 -0.000002929 -0.000003985 -0.000001132 0.000028215 0.000050583 -0.000002584 -0.000002230 -0.000006701 -0.000000030 0.000009395 -0.000000465 -0.000004602 -0.000004075 0.000000808 -0.000002772 -0.000002055 0.000000051 -0.000002216 0.000001897 0.000003501 -0.000002664 0.000000641 0.000004707 0.000000531 0.000002944 0.000001328 0.000000504 0.000001602 0.000000622 0.000001404 0.000001940 0.000003631 -0.000004410 0.000003952 0.000003541 -0.000000730 0.000007387 -0.000001094 -0.000000739 -0.000002211 0.000005629 -0.000001337 -0.000004074 -0.000003282 0.000001933 0.000000002 -0.000002528 -0.000002375 -0.000002992 -0.000004972 0.000003975 0.000001280 -0.000002764 -0.000001716 -0.000000434 -0.000001056 -0.000003373 0.000001737 -0.000001958 -0.000004160 242.17199999999985 AuxInfo=1/0/N:8,9,19,17,18,14,15,16,7,11,12,10,13,6,4,2,5,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2,17.2,19.1/rA:34O1NNN2N2N2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s1s2s7;;s4s11;s3s4s5;s11;s11;s6s12;s14;s15;s17s18;s7;s8;s8;s8;s9;s9;s9;s2;s3;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000051100 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.17199999999985 0 1 AuxInfo=1/0/N:8,9,19,17,18,14,15,16,7,11,12,10,13,6,4,2,5,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2,17.2,19.1/rA:34O1NNN2N2N2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s1s2s7;;s4s11;s3s4s5;s11;s11;s6s12;s14;s15;s17s18;s7;s8;s8;s8;s9;s9;s9;s2;s3;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1117.inp" -scrdir="/scratch/" chk=000051100-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 000051100 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 16 14 14 14 14 14 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 15.9949146 14.0030740 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 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 0 2 2 2 2 2 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 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| 0.000054 0.000015 0.029693 0.009631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.231011e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1342.1298098730 220 516 220 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 242.17199999999985 AuxInfo=1/0/N:8,9,19,17,18,14,15,16,7,11,12,10,13,6,4,2,5,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2,17.2,19.1/rA:34O1NNN2N2N2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s1s2s7;;s4s11;s3s4s5;s11;s11;s6s12;s14;s15;s17s18;s7;s8;s8;s8;s9;s9;s9;s2;s3;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331012 0.000000 2.803928 1.393426 0.000000 3.707593 2.803765 2.374867 0.000000 4.258595 3.629756 2.326242 2.466282 0.000000 5.217602 4.763376 3.571937 2.827581 1.364785 0.000000 2.469948 2.471412 3.783475 4.425280 5.812181 6.781577 0.000000 3.089862 3.473981 4.631622 4.486303 6.294982 7.015544 1.552000 0.000000 3.007612 3.587408 4.811065 5.819387 6.878006 7.933149 1.547966 2.559206 0.000000 1.259820 1.404914 2.440533 3.413899 4.386985 5.420718 1.536319 2.507537 2.521750 0.000000 5.635059 5.084338 4.817799 2.443161 4.284458 3.822713 6.093531 5.562964 7.556278 5.431891 0.000000 4.782817 4.168639 3.597768 1.371023 2.800843 2.452625 5.646424 5.462391 7.043628 4.672973 1.483812 0.000000 3.376416 2.429359 1.387689 1.362861 1.393085 2.346393 4.553744 5.005334 5.749615 3.236237 3.673645 2.316021 0.000000 6.974007 6.469257 6.089386 3.746049 5.181368 4.393615 7.503143 6.895362 8.959732 6.839325 1.422359 2.538955 4.847184 0.000000 5.430052 4.907882 5.040089 2.830371 5.128391 4.955819 5.379815 4.615286 6.855848 5.064220 1.421932 2.508676 4.188558 2.449088 0.000000 5.416782 4.962675 4.040305 2.409871 2.357930 1.370818 6.701468 6.652346 7.993182 5.521971 2.562466 1.426304 2.654930 3.029510 3.824981 0.000000 7.932386 7.469516 7.266929 4.894799 6.553438 5.801589 8.187731 7.372920 9.646747 7.739375 2.458672 3.827816 6.104501 1.410229 2.823800 4.435040 0.000000 6.615476 6.167368 6.413270 4.235312 6.510708 6.236871 6.300464 5.303410 7.732751 6.226619 2.458694 3.807346 5.595521 2.825927 1.408593 5.010994 2.447205 0.000000 7.782042 7.346364 7.410764 5.096047 7.127270 6.597192 7.668684 6.685846 9.104841 7.481354 2.843463 4.327045 6.422305 2.449291 2.447704 5.261815 1.414612 1.415622 0.000000 3.341155 2.496913 3.888295 4.564232 6.044248 7.043738 1.109681 2.179347 2.178818 2.174181 6.232392 5.830601 4.731772 7.633971 5.475633 6.947059 8.284674 6.352984 7.729947 0.000000 4.104273 4.381816 5.623296 5.465422 7.360378 8.074251 2.193930 1.104831 2.796634 3.476428 6.352449 6.406511 6.043917 7.633073 5.252611 7.655024 7.956827 5.714432 7.110065 2.528056 0.000000 2.844598 3.936202 4.915890 4.718379 6.348100 6.995692 2.189284 1.103977 2.812607 2.740972 5.699329 5.570644 5.180686 6.980399 4.851530 6.647713 7.474437 5.539140 6.847710 3.095633 1.794079 0.000000 3.425410 3.390060 4.409398 3.769367 5.859321 6.441964 2.212129 1.105521 3.529370 2.771656 4.577358 4.634104 4.535206 5.890456 3.552582 5.920246 6.326120 4.237443 5.629680 2.531379 1.792553 1.788402 0.000000 3.327663 3.600685 4.747146 6.161118 6.916470 8.087802 2.208416 3.529224 1.104941 2.813355 8.123839 7.458835 5.876569 9.542889 7.536966 8.311044 10.323644 8.504544 9.864135 2.518253 3.802536 3.839723 4.389979 0.000000 4.033177 4.482308 5.780510 6.610375 7.869982 8.887136 2.191899 2.780093 1.104918 3.486645 8.159797 7.803604 6.679909 9.543668 7.304816 8.848973 10.104322 8.024456 9.424826 2.543267 2.561314 3.129590 3.800739 1.791106 0.000000 2.727936 4.015919 5.061637 6.010529 6.912260 7.911435 2.184211 2.828790 1.103822 2.733410 7.689670 7.145909 5.894834 9.060908 7.058743 7.999187 9.769272 7.947724 9.276167 3.093130 3.182936 2.633034 3.842261 1.787504 1.795050 0.000000 3.240210 1.022318 2.063800 3.082048 4.210969 5.277618 2.612411 3.583669 3.829021 2.116345 5.178616 4.429957 2.958688 6.548154 4.871544 5.356644 7.456236 6.038524 7.243701 2.193890 4.326843 4.288128 3.386180 3.822518 4.548704 4.481784 0.000000 3.051013 2.081524 1.023011 3.272592 2.435541 3.793436 4.334559 5.341498 5.100846 2.932982 5.689865 4.371231 2.057974 6.902372 6.007758 4.550938 8.137690 7.393778 8.356548 4.495662 6.328248 5.537943 5.262485 4.859425 6.133658 5.268341 2.795379 0.000000 7.424753 6.916223 6.325719 4.116172 5.030680 4.020284 8.201903 7.719216 9.634588 7.377778 2.192039 2.778095 4.993583 1.095072 3.448512 2.722326 2.164588 3.920760 3.434069 8.349790 8.526071 7.763638 6.756386 10.146789 10.297024 9.700123 7.058723 7.032982 0.000000 4.548552 3.995062 4.345100 2.447521 4.886632 5.006008 4.294596 3.579234 5.780888 4.069972 2.164229 2.684941 3.741541 3.431071 1.094137 4.094446 3.917707 2.187075 3.447832 4.390864 4.256914 3.913888 2.515027 6.460970 6.228235 6.033176 3.946126 5.335606 4.342291 0.000000 6.377710 6.041707 5.127462 3.417459 3.309338 2.074735 7.690830 7.520701 8.986637 6.546050 2.857849 2.219088 3.743832 2.791195 4.245093 1.091050 4.137272 5.227913 5.189351 7.957599 8.497685 7.457749 6.745124 9.348458 9.821699 8.948136 6.419805 5.602336 2.145648 4.738144 0.000000 8.955469 8.506745 8.228369 5.867047 7.326253 6.439003 9.279692 8.455451 10.734557 8.802102 3.448533 4.709073 7.013290 2.172679 3.919075 5.089539 1.095296 3.440966 2.179830 9.376033 9.026693 8.528450 7.412974 11.409581 11.194247 10.837542 8.498025 9.065002 2.484431 5.012949 4.587932 0.000000 6.792997 6.390928 6.854648 4.872504 7.259447 7.126011 6.126949 4.987523 7.491841 6.320200 3.449261 4.680438 6.214999 3.921397 2.172853 5.964402 3.440620 1.095474 2.180308 6.140191 5.196705 5.287426 3.968463 8.326842 7.636638 7.751811 6.186314 7.853324 5.016227 2.522914 6.260492 4.347498 0.000000 8.716449 8.314356 8.453352 6.164010 8.222732 7.679449 8.455003 7.370415 9.857251 8.395839 3.939033 5.422595 7.500477 3.441468 3.440762 6.335319 2.180782 2.182922 1.095572 8.493467 7.668664 7.534014 6.336782 10.662610 10.085976 10.036923 8.166071 9.412017 4.335426 4.356990 6.202186 2.512188 2.514286 0.000000 C13H15N5O 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 0 242.17199999999985 AuxInfo=1/0/N:8,9,19,17,18,14,15,16,7,11,12,10,13,6,4,2,5,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,15.2,17.2,19.1/rA:34O1NNN2N2N2CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;s5;;s7;s7;s1s2s7;;s4s11;s3s4s5;s11;s11;s6s12;s14;s15;s17s18;s7;s8;s8;s8;s9;s9;s9;s2;s3;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5129657 0.2361403 0.1695448 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= 10440 NPrTT= 53745 LenC2= 9159 LenP2D= 29510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -851.878057515312 -851.308722461176 0.569335054136 -851.877741454542 -0.569018993367 -852.184954572877 -0.307213118334 -852.190986194267 -0.006031621390 -852.206494679056 -0.015508484789 -852.207188984137 -0.000694305081 -852.207350011629 -0.000161027492 -852.207376081417 -0.000026069788 -852.207387265776 -0.000011184360 -852.207394839676 -0.000007573899 -852.207403434151 -0.000008594475 -852.207440596971 -0.000037162820 -852.207437703438 0.000002893533 -852.207441277998 -0.000003574560 -852.207441279579 -0.000000001582 -852.207441334621 -0.000000055041 -852.207441341626 -0.000000007005 -852.207441341970 -0.000000000344 -852.207441342007 -0.000000000037 -852.207441341988 0.000000000019 -852.207441342 21 8.481412674745e+02 -4.668814810740e+03 1.626336292050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907172. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.04D+02 1.10D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.79D+02 1.95D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 7.38D-01 7.89D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.76D-04 1.70D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.66D-08 3.26D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.00D-11 3.33D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.56D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.311 -21.197 215.784 12.035 8.809 102.525 430.434 -55.795 442.122 38.146 33.380 200.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2417.600S 2017-05-16T06:46:04.000+02:00 -18.74477 -14.07046 -14.06965 -14.05232 -14.03925 -14.02598 -10.01811 -10.01013 -9.98241 -9.94806 -9.93736 -9.92839 -9.92760 -9.92611 -9.92432 -9.92310 -9.92083 -9.89640 -9.89267 -0.98350 -0.96172 -0.92419 -0.86987 -0.81007 -0.79166 -0.74951 -0.72426 -0.70641 -0.69308 -0.63828 -0.62700 -0.62486 -0.58553 -0.56258 -0.56031 -0.53921 -0.51857 -0.51276 -0.48181 -0.47569 -0.45502 -0.44194 -0.43081 -0.41731 -0.40944 -0.40064 -0.39234 -0.38975 -0.38942 -0.36808 -0.35230 -0.34833 -0.33413 -0.32881 -0.32858 -0.32130 -0.31889 -0.30907 -0.30550 -0.30453 -0.27894 -0.26691 -0.24598 -0.24385 -0.23812 -0.22329 -0.21108 -0.19002 -0.11504 -0.07601 -0.05213 -0.03597 -0.03093 0.03777 0.04599 0.06365 0.07128 0.09093 0.09516 0.09998 0.10287 0.10630 0.11706 0.12008 0.12280 0.13057 0.13449 0.13846 0.15309 0.15902 0.16548 0.17300 0.17903 0.18308 0.18819 0.19340 0.20405 0.21093 0.21758 0.22249 0.23012 0.24431 0.24841 0.25269 0.25969 0.26521 0.27322 0.28046 0.28223 0.28696 0.29880 0.30870 0.31041 0.31955 0.32736 0.32845 0.33219 0.33660 0.33787 0.34289 0.35472 0.36179 0.37674 0.37892 0.38053 0.38687 0.39090 0.39465 0.39602 0.40669 0.41565 0.41798 0.42159 0.44040 0.44635 0.45686 0.45825 0.46087 0.47122 0.48121 0.49480 0.49768 0.50375 0.53048 0.54320 0.56129 0.56637 0.58089 0.58308 0.59273 0.61426 0.62191 0.64149 0.65013 0.65238 0.65861 0.67831 0.69086 0.70938 0.72605 0.74055 0.77192 0.79113 0.81066 0.81571 0.83687 0.84455 0.87118 0.88893 0.90133 0.92088 0.92779 0.93993 0.94172 0.95980 0.97798 0.98443 1.00450 1.01544 1.04043 1.05582 1.10555 1.10678 1.11803 1.13000 1.14290 1.14986 1.17354 1.19871 1.22303 1.24180 1.25429 1.30948 1.33543 1.38348 1.40760 1.42681 1.44658 1.48379 1.52249 1.72146 22.26824 22.41041 22.42374 22.47385 22.54038 22.57074 22.57355 22.60734 22.62069 22.64699 22.67386 22.69044 22.76631 31.39759 31.44208 31.48346 31.51967 31.54456 41.55925 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 O N N N N N 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 -0.234551 -0.373311 -0.312012 -0.090220 -0.102419 -0.039336 -0.189638 -0.677971 -0.681640 0.261232 0.335990 0.177741 0.034597 -0.354957 -0.347263 -0.384688 -0.235023 -0.226638 -0.229631 0.198033 0.217370 0.245140 0.217293 0.219052 0.214600 0.246264 0.322110 0.348179 0.227109 0.267080 0.248115 0.232768 0.231905 0.234719 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 O N N N N N C C C C C C C C C C C C C -0.234551 -0.051200 0.036166 -0.090220 -0.102419 -0.039336 0.008395 0.001833 -0.001723 0.261232 0.335990 0.177741 0.034597 -0.127848 -0.080184 -0.136573 -0.002254 0.005267 0.005087 0.00000 3.95692181e-01 -1.99358580e+00 -1.31949784e+00 2.40310620e+02 -2.11968147e+01 2.15784161e+02 1.20352275e+01 8.80927723e+00 1.02524508e+02 -0.5725 -0.0002 0.0002 0.0006 4.4656 5.4648 18.8690 26.4437 34.6740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7953 26.3418 34.5584 40.2189 43.6350 91.9406 112.5214 128.1152 186.2770 199.2030 208.3319 227.1847 254.7997 274.6685 284.9919 314.3697 319.2337 400.6578 403.7883 409.8697 440.4365 461.1881 497.4110 538.6055 571.3726 612.0114 620.2577 650.0614 660.0138 671.3881 695.4173 720.5547 732.6432 769.2978 791.6665 852.5475 862.6780 870.2311 905.8910 921.2542 923.1996 940.3284 960.4771 964.4995 987.2770 990.1033 1006.1840 1025.1571 1050.7192 1077.6392 1091.2408 1097.0474 1103.6297 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