Gaussian 09 GINC-KIMIK2019 CBGUSER 000160751 EM64L-G09RevD.01 5-Sep-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 296.15819999999985 0 1 AuxInfo=1/0/N:17,22,16,20,15,13,21,18,14,19,10,12,9,7,6,8,11,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:34OOOONN2N2N2N2NN2N1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2;s1s5s13;s3s13;s1s15;s4s16;s5s7;s5s6s8;s6s18;s9s10s20;s7s9;s13;s14;s15;s16;s17;s17;s2;s3;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21145.inp" -scrdir="/scratch/" chk=000160751.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 000160751 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 13 13 13 14 15 15 16 16 17 17 18 20 22 14 16 13 29 15 30 17 31 14 18 19 19 20 18 22 11 19 21 22 21 33 34 12 14 15 23 24 16 25 17 26 27 28 20 21 32 1.4405 1.4464 1.413 0.9723 1.4275 0.9725 1.4168 0.9726 1.4611 1.3685 1.3724 1.3167 1.3722 1.3414 1.3509 1.2683 1.3543 1.355 1.355 1.4055 1.0111 1.0109 1.1413 1.5212 1.516 1.0962 1.0965 1.5255 1.0936 1.5223 1.0958 1.0933 1.0943 1.3857 1.3913 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 14 13 15 17 14 14 18 19 18 11 21 21 21 33 2 2 2 14 14 15 1 1 1 5 5 13 3 3 3 13 13 16 1 1 1 15 15 17 4 4 4 16 16 27 5 5 7 5 5 6 6 6 18 9 9 10 7 7 9 1 2 3 4 5 5 5 6 7 8 9 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 29 30 31 18 19 19 20 22 19 22 33 34 34 14 15 23 15 23 23 5 13 24 13 24 24 13 16 25 16 25 25 15 17 26 17 26 26 16 27 28 27 28 28 7 20 20 6 8 8 18 21 21 10 20 20 9 32 32 108.806 108.0187 107.3362 107.4956 126.086 127.123 106.7904 104.851 110.465 114.6799 117.5073 120.3458 119.2332 120.421 111.8945 113.0611 108.6605 101.471 111.325 110.3308 109.7172 106.1618 107.2697 114.0499 107.1569 112.2896 109.4671 108.8109 107.8467 102.3095 113.4114 114.8115 106.4254 108.3789 106.5695 112.9419 112.3298 109.8613 108.6664 108.2598 108.114 112.6263 110.7425 108.3068 127.4338 105.3296 127.2365 112.2979 119.445 128.2571 110.731 132.3941 116.8748 120.1787 119.0901 120.7312 128.8262 115.6273 115.5465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 8 8 11 11 12 12 10 10 -1 -2 178.5057 estimate D2E/DX2|estimate D2E/DX2 180.0159 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 16 14 14 14 29 29 29 30 30 30 31 31 31 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 22 22 18 18 11 11 22 22 21 21 33 33 34 34 2 2 2 15 15 15 23 23 23 2 2 2 14 14 14 23 23 23 3 3 3 13 13 13 25 25 25 1 1 1 15 15 15 26 26 26 5 5 7 7 6 6 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 14 14 14 16 16 16 13 13 13 15 15 15 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 19 19 21 21 22 22 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 5 13 24 15 17 26 14 15 23 13 16 25 16 27 28 1 13 24 1 13 24 7 20 7 20 6 8 6 8 5 8 18 21 5 20 9 32 5 6 10 20 7 32 9 20 9 20 1 5 24 1 5 24 1 5 24 3 16 25 3 16 25 3 16 25 1 17 26 1 17 26 1 17 26 4 27 28 4 27 28 4 27 28 6 21 6 21 9 10 9 10 -140.6033 -16.9208 103.3199 -7.4812 114.2659 -127.5458 -59.9534 53.8778 176.7211 -177.0584 -66.0021 59.1254 -59.8858 62.7348 179.8601 32.8926 -86.037 149.0407 -147.4165 93.6538 -31.2685 -0.2105 179.7899 -179.953 0.0474 -179.7837 0.2223 -0.0446 179.9614 0.0211 -179.9856 0.0104 179.98 179.9969 -0.0037 0.0111 -179.9971 179.9922 -0.0007 -179.9422 -0.0141 -0.0024 -179.9942 179.9208 -0.006 0.006 -179.9209 155.0472 -84.0233 38.121 34.2288 155.1582 -82.6974 -83.1453 37.7842 159.9285 -42.1344 -157.4228 78.347 77.8615 -37.4269 -161.6571 -164.0451 80.6665 -43.5637 -87.1217 154.0798 29.1418 28.6436 -90.155 144.907 151.9363 33.1378 -91.8003 61.8755 -58.0653 -179.5137 179.5334 59.5926 -61.8558 -54.1984 -174.1392 64.4124 -0.0369 179.9883 179.9636 -0.0112 -179.948 -0.0204 0.0201 179.9477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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= 12246 NPrTT= 64044 LenC2= 10780 LenP2D= 35000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.33D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00571 0.00632 0.00731 0.01189 0.01259 0.01490 0.01618 0.01619 0.01646 0.01976 0.02026 0.02159 0.02216 0.02231 0.02268 0.02335 0.02345 0.02383 0.02497 0.03264 0.03566 0.03869 0.04394 0.04713 0.05081 0.05327 0.05402 0.05736 0.05867 0.06251 0.06527 0.07079 0.07784 0.08215 0.08888 0.10543 0.10914 0.11734 0.13204 0.14112 0.15896 0.15990 0.16005 0.16019 0.16496 0.17115 0.17464 0.19232 0.20813 0.23034 0.24183 0.24485 0.24739 0.24988 0.25097 0.25265 0.25330 0.26425 0.27270 0.27883 0.29656 0.30365 0.31983 0.33878 0.34095 0.34140 0.34259 0.34409 0.34623 0.35385 0.35435 0.36889 0.38343 0.39807 0.41519 0.42171 0.43827 0.44582 0.45494 0.45805 0.45818 0.46600 0.48902 0.50345 0.51085 0.52137 0.52720 0.52790 0.53654 0.53815 0.54944 0.59276 0.60226 0.80264 0.88388 1.30906 RFO step: Lambda=-2.20983705D-07. 1 2 0.00063676 0.00000036 0.00000031 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 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.75502 2.83627 2.72693 1.88320 2.78595 1.86579 2.71948 1.93131 2.78436 2.65468 2.66226 2.54593 2.65174 2.57852 2.59042 2.39651 2.64720 2.60179 2.57189 2.58203 1.92371 1.92412 2.23170 2.95957 2.93389 2.08227 2.08974 2.90568 2.09237 2.94918 2.08646 2.10858 2.09067 2.69158 2.69328 2.06669 1.90483 1.86084 1.93553 1.83938 2.26025 2.17994 1.84242 1.80364 1.97309 2.08844 2.06442 2.09618 2.07588 2.11109 1.98406 1.98345 1.86250 1.76835 1.92655 1.93994 1.90725 1.86364 1.93255 1.99602 1.85677 1.90842 1.80070 1.99665 1.93206 1.79488 1.96466 1.96464 1.83534 1.94107 1.83439 1.93393 1.98646 1.92837 1.96376 1.93894 1.87481 1.91003 1.89261 1.88100 2.27053 1.83721 2.17527 1.99200 2.05936 2.23178 1.94938 2.28720 2.04659 2.07451 2.07630 2.13237 2.23046 2.02305 2.02965 3.31928 3.14208 -2.33425 -0.16675 1.90928 -0.26004 1.83426 -2.36186 -1.38280 0.62798 2.77244 -3.09115 -1.15556 1.08634 -1.27088 0.87748 2.93069 0.73100 -1.35661 2.81807 -2.45258 1.74300 -0.36551 -0.06957 3.09177 3.10777 -0.01409 -3.09213 0.05940 0.01584 -3.11582 -0.00999 3.12049 0.00028 -3.13424 -3.13969 -0.02125 0.00550 3.13877 -3.11428 0.03881 3.13153 -0.00953 0.00965 -3.12359 -3.13673 0.00431 -0.00451 3.13654 2.65177 -1.51953 0.56012 0.51721 2.62910 -1.57444 -1.53940 0.57249 2.65214 -0.71298 -2.79412 1.37033 1.42200 -0.65914 -2.77787 -2.81430 1.38774 -0.73099 -1.35945 2.82471 0.63888 0.57964 -1.51938 2.57797 2.69839 0.59936 -1.58646 0.64748 -1.51698 2.71869 2.68230 0.51784 -1.52968 -1.38270 2.73602 0.68851 0.00903 -3.13857 -3.11421 0.02138 3.12971 -0.01133 -0.00449 3.13765 -0.00005 0.00008 -0.00003 -0.00001 -0.00003 -0.00002 0.00005 0.00000 -0.00004 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 -0.00006 -0.00006 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00005 -0.00003 0.00000 -0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00005 0.00004 0.00010 -0.00012 0.00011 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00006 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 -0.00005 0.00007 0.00002 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00004 0.00002 0.00002 0.00002 0.00004 0.00002 0.00000 0.00003 0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00005 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00018 0.00000 0.00006 0.00007 0.00009 -0.00002 0.00004 0.00002 -0.00012 -0.00006 -0.00010 -0.00003 -0.00005 -0.00003 0.00015 0.00013 0.00014 0.00000 0.00001 0.00001 -0.00009 -0.00008 -0.00008 0.00001 -0.00002 0.00009 0.00005 -0.00002 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-0.00024 -0.00001 0.00025 0.00023 0.00027 0.00125 0.00149 0.00158 0.00214 0.00218 0.00210 0.00036 0.00032 0.00022 -0.00044 -0.00020 -0.00026 -0.00062 -0.00039 -0.00044 0.00021 0.00009 0.00037 0.00025 -0.00006 0.00011 -0.00021 -0.00004 0.00007 -0.00011 0.00009 -0.00005 -0.00027 -0.00013 0.00064 -0.00090 0.00093 0.00112 0.00006 0.00032 -0.00075 0.00079 0.00004 -0.00022 0.00017 -0.00009 0.00040 0.00019 0.00017 0.00010 -0.00011 -0.00013 0.00013 -0.00008 -0.00011 -0.00073 -0.00050 -0.00082 -0.00027 -0.00003 -0.00036 -0.00062 -0.00039 -0.00071 -0.00006 -0.00007 0.00000 -0.00015 -0.00016 -0.00009 0.00014 0.00013 0.00020 -0.00052 -0.00047 -0.00037 -0.00067 -0.00062 -0.00052 -0.00070 -0.00064 -0.00055 -0.00022 -0.00010 -0.00033 -0.00021 0.00026 0.00053 0.00011 0.00037 2.75482 2.83647 2.72680 1.88314 2.78578 1.86577 2.71951 1.93123 2.78447 2.65462 2.66217 2.54589 2.65168 2.57850 2.59030 2.39648 2.64723 2.60174 2.57196 2.58201 1.92371 1.92412 2.23176 2.95967 2.93396 2.08219 2.08973 2.90561 2.09239 2.94930 2.08642 2.10853 2.09068 2.69153 2.69324 2.06667 1.90501 1.86114 1.93572 1.83986 2.26018 2.18001 1.84241 1.80356 1.97308 2.08843 2.06439 2.09622 2.07584 2.11108 1.98443 1.98359 1.86227 1.76826 1.92623 1.94008 1.90723 1.86358 1.93270 1.99579 1.85678 1.90857 1.80063 1.99641 1.93198 1.79504 1.96476 1.96478 1.83516 1.94116 1.83452 1.93396 1.98646 1.92829 1.96363 1.93895 1.87493 1.91007 1.89272 1.88085 2.27052 1.83718 2.17532 1.99206 2.05935 2.23172 1.94944 2.28717 2.04656 2.07453 2.07633 2.13233 2.23047 2.02305 2.02963 3.31962 3.14270 -2.33416 -0.16699 1.90927 -0.25979 1.83449 -2.36159 -1.38155 0.62947 2.77402 -3.08901 -1.15338 1.08844 -1.27053 0.87780 2.93091 0.73056 -1.35681 2.81781 -2.45320 1.74262 -0.36595 -0.06936 3.09186 3.10813 -0.01384 -3.09219 0.05951 0.01563 -3.11586 -0.00992 3.12037 0.00038 -3.13429 -3.13997 -0.02138 0.00614 3.13787 -3.11335 0.03993 3.13160 -0.00921 0.00890 -3.12280 -3.13669 0.00409 -0.00433 3.13645 2.65217 -1.51934 0.56029 0.51731 2.62899 -1.57457 -1.53928 0.57240 2.65203 -0.71371 -2.79462 1.36951 1.42174 -0.65917 -2.77823 -2.81492 1.38735 -0.73170 -1.35951 2.82464 0.63888 0.57949 -1.51954 2.57788 2.69853 0.59949 -1.58626 0.64696 -1.51745 2.71832 2.68162 0.51722 -1.53020 -1.38340 2.73538 0.68796 0.00880 -3.13866 -3.11455 0.02117 3.12998 -0.01081 -0.00438 3.13802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000025 0.004173 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.436339e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 13 13 13 14 15 15 16 16 17 17 18 20 22 14 16 13 29 15 30 17 31 14 18 19 19 20 18 22 11 19 21 22 21 33 34 12 14 15 23 24 16 25 17 26 27 28 20 21 32 1.4579 1.5009 1.443 0.9965 1.4743 0.9873 1.4391 1.022 1.4734 1.4048 1.4088 1.3472 1.4032 1.3645 1.3708 1.2682 1.4008 1.3768 1.361 1.3664 1.018 1.0182 1.181 1.5661 1.5525 1.1019 1.1058 1.5376 1.1072 1.5606 1.1041 1.1158 1.1063 1.4243 1.4252 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 14 13 15 17 14 14 18 19 18 11 21 21 21 33 2 2 2 14 14 15 1 1 1 5 5 13 3 3 3 13 13 16 1 1 1 15 15 17 4 4 4 16 16 27 5 5 7 5 5 6 6 6 18 9 9 10 7 7 9 1 2 3 4 5 5 5 6 7 8 9 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 29 30 31 18 19 19 20 22 19 22 33 34 34 14 15 23 15 23 23 5 13 24 13 24 24 13 16 25 16 25 25 15 17 26 17 26 26 16 27 28 27 28 28 7 20 20 6 8 8 18 21 21 10 20 20 9 32 32 109.139 106.6185 110.8976 105.3887 129.5025 124.9012 105.5631 103.3407 113.0499 119.6589 118.2824 120.102 118.939 120.9568 113.6784 113.6435 106.7135 101.3187 110.3832 111.1506 109.2776 106.7785 110.7268 114.3636 106.3849 109.3445 103.1725 114.3996 110.6989 102.8389 112.5667 112.5656 105.1574 111.2153 105.1025 110.8058 113.8155 110.4876 112.5152 111.0932 107.4185 109.4368 108.4385 107.7733 130.0916 105.2643 124.6341 114.1331 117.9924 127.8716 111.6911 131.0468 117.261 118.8608 118.9634 122.1758 127.7961 115.9122 116.2901 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 8 11 12 10 -1 190.1806 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 16 16 16 14 14 14 29 29 29 30 30 30 31 31 31 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 22 22 18 18 11 11 22 22 21 21 33 33 34 34 2 2 2 15 15 15 23 23 23 2 2 2 14 14 14 23 23 23 3 3 3 13 13 13 25 25 25 1 1 1 15 15 15 26 26 26 5 5 7 7 6 6 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 14 14 14 16 16 16 13 13 13 15 15 15 17 17 17 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 19 19 21 21 22 22 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 5 13 24 15 17 26 14 15 23 13 16 25 16 27 28 1 13 24 1 13 24 7 20 7 20 6 8 6 8 5 8 18 21 5 20 9 32 5 6 10 20 7 32 9 20 9 20 1 5 24 1 5 24 1 5 24 3 16 25 3 16 25 3 16 25 1 17 26 1 17 26 1 17 26 4 27 28 4 27 28 4 27 28 6 21 6 21 9 10 9 -133.7424 -9.554 109.3936 -14.8991 105.0953 -135.3247 -79.2289 35.9806 158.8491 -177.1099 -66.2086 62.2425 -72.8163 50.276 167.916 41.883 -77.7278 161.4634 -140.5225 99.8667 -20.9421 -3.9859 177.1451 178.0619 -0.8071 -177.166 3.4034 0.9074 -178.5231 -0.5723 178.7907 0.0161 -179.5787 -179.8912 -1.2174 0.3149 179.838 -178.435 2.2234 179.4236 -0.5461 0.5529 -178.9687 -179.7217 0.247 -0.2581 179.7105 151.9352 -87.0624 32.0928 29.6339 150.6363 -90.2085 -88.2013 32.8012 151.9563 -40.8506 -160.0913 78.5142 81.4748 -37.7659 -159.1604 -161.2476 79.5117 -41.8828 -77.891 161.8437 36.605 33.2111 -87.0542 147.707 154.6063 34.341 -90.8977 37.0979 -86.9165 155.7695 153.6844 29.6699 -87.6441 -79.2231 156.7625 39.4485 0.5171 -179.8267 -178.4313 1.2249 179.3192 -0.6494 -0.2573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.15819999999985 AuxInfo=1/0/N:17,22,16,20,15,13,21,18,14,19,10,12,9,7,6,8,11,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:34OOOONN2N2N2N2NN2N1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2;s1s5s13;s3s13;s1s15;s4s16;s5s7;s5s6s8;s6s18;s9s10s20;s7s9;s13;s14;s15;s16;s17;s17;s2;s3;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594459 0.000000 3.049170 2.717500 0.000000 2.804050 5.726670 4.754597 0.000000 2.372771 3.181679 4.345131 4.644843 0.000000 4.531977 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-0.10933 0.29832 1.15957 0.83041 0.87966 0.70440 0.95539 0.92494 1.08702 0.07865 0.05955 0.31215 1.15967 0.83042 0.88388 0.71210 0.97514 1.08629 0.89721 -0.03094 0.20281 0.30728 1.15907 0.83136 0.81931 0.74463 0.94795 1.00636 1.19176 0.19667 0.19201 0.53400 1.15939 0.83072 0.88902 0.48047 0.99466 1.02070 1.02726 0.10154 0.21234 0.29005 1.16051 0.82944 0.96602 0.80310 0.89057 0.84917 0.93043 0.16247 0.17411 0.21967 1.17432 0.81398 0.74627 0.52505 0.89343 0.80311 0.90865 0.04629 0.12139 0.15585 1.17440 0.81399 0.75489 0.55573 0.76940 0.87532 0.91315 -0.00454 0.14175 0.10148 1.17432 0.81404 0.74446 0.55107 0.91647 0.78416 0.89831 0.18164 0.02756 0.10351 1.17438 0.81394 0.75032 0.52589 0.76415 0.92602 0.89198 0.06607 0.05245 0.15837 1.17431 0.81420 0.74533 0.59238 0.97982 0.80522 0.84544 0.21713 0.06670 0.09935 1.17418 0.81396 0.77012 0.22417 0.93495 0.85932 0.85016 0.13354 -0.07537 0.19667 1.17416 0.81424 0.77731 0.19238 0.87400 0.86112 0.89445 0.22369 -0.03953 0.19217 1.17409 0.81393 0.75743 0.31394 0.92410 0.88634 0.88638 0.12090 -0.02704 0.22519 1.17438 0.81406 0.77561 0.25475 0.85700 0.92266 0.78311 -0.02671 0.13429 0.17657 1.17440 0.81415 0.78140 0.47034 0.87441 0.94732 0.76009 0.19957 0.17197 0.20928 0.51763 0.17651 0.51724 0.20586 0.52159 0.22499 0.51889 0.22247 0.51779 0.26371 0.52076 0.26599 0.48779 0.14922 0.49208 0.14516 0.48560 0.14018 0.52041 0.22552 0.49053 0.16925 0.49118 0.17991 0.8620 -2.1157 -0.3495 2.3112 -103.6080 -140.7715 -130.1109 -14.2593 -2.2473 -7.3659 21.2221 -15.9414 -5.2807 -14.2593 -2.2473 -7.3659 -4.0320 -52.4567 11.7625 -27.0227 -3.1933 -18.5354 -9.5194 1.7075 8.9107 -18.2723 -3727.7653 -3312.5076 -383.6817 -498.6334 38.9280 -93.8113 -25.2536 -0.2477 -17.9620 -1492.7745 -864.8700 -616.7952 -87.1780 -7.1644 35.1564 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 0 296.15819999999985 AuxInfo=1/0/N:17,22,16,20,15,13,21,18,14,19,10,12,9,7,6,8,11,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:34OOOONN2N2N2N2NN2N1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2;s1s5s13;s3s13;s1s15;s4s16;s5s7;s5s6s8;s6s18;s9s10s20;s7s9;s13;s14;s15;s16;s17;s17;s2;s3;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.679310 0.000000 3.087411 2.650378 0.000000 2.793918 5.571173 5.008959 0.000000 2.390561 3.308755 4.376939 4.188520 0.000000 4.627683 4.906531 6.517131 6.060621 2.313406 0.000000 3.074977 4.976511 5.657585 2.727567 2.510822 3.643783 0.000000 4.141243 3.637801 5.055425 6.492271 2.408241 2.468725 4.851283 0.000000 5.404032 6.835587 7.981379 4.868441 4.124909 3.768447 2.453171 5.912273 0.000000 6.636836 7.415764 9.000491 6.889632 4.691105 3.075898 4.222147 5.544431 2.361898 0.000000 5.394561 4.603772 6.166695 7.711238 3.568862 2.856016 5.892332 1.268181 6.590452 5.768087 0.000000 6.554139 5.556836 7.160899 8.887629 4.738642 3.734125 7.007961 2.439501 7.501227 6.385006 1.180967 0.000000 2.428267 1.443027 2.372135 4.130073 2.554921 4.601405 3.783557 3.798221 5.902254 6.856027 4.974250 6.075032 0.000000 1.457895 2.519989 2.930394 3.869355 1.473418 3.714126 3.223039 2.910374 5.315921 6.141257 4.177367 5.341061 1.566139 0.000000 2.413255 2.507927 1.474260 3.784595 3.718127 5.953514 4.474849 5.042605 6.832911 8.089109 6.251387 7.347318 1.552545 2.411978 0.000000 1.500891 3.719815 2.531914 2.495319 3.550781 5.850567 3.746151 5.307043 6.198506 7.697387 6.572590 7.725897 2.415701 2.411004 1.537621 0.000000 2.526567 4.570276 3.866318 1.439089 4.100643 6.221661 3.288878 6.239843 5.632412 7.482212 7.495272 8.671837 3.182996 3.395200 2.550415 1.560641 0.000000 2.993437 4.348397 5.406764 3.764620 1.404796 2.339912 1.364495 3.560544 2.745040 3.706537 4.546684 5.649756 3.410522 2.603408 4.456030 4.011022 4.041094 0.000000 3.647658 3.796804 5.258323 5.563456 1.408805 1.347249 3.584267 1.400838 4.513295 4.328186 2.308418 3.433838 3.534710 2.555589 4.851267 4.869153 5.504361 2.240571 0.000000 4.293825 5.160800 6.575956 5.095206 2.248487 1.403239 2.469741 3.537232 2.413983 2.443804 4.178675 5.122202 4.514079 3.699099 5.736391 5.405242 5.451072 1.424320 2.157915 0.000000 5.368322 6.404858 7.808627 5.536590 3.586560 2.574287 2.856380 4.919833 1.376808 1.366351 5.430116 6.257684 5.685133 4.977612 6.829933 6.371767 6.118969 2.433020 3.565718 1.425223 0.000000 4.409933 6.184041 7.010450 3.528163 3.651056 4.098235 1.370790 5.814200 1.360985 3.595186 6.708451 7.744682 5.065252 4.558764 5.781105 5.028475 4.329939 2.281575 4.446763 2.712289 2.350228 0.000000 2.923234 2.052083 3.337156 3.901803 2.660797 4.491782 3.278547 4.252326 5.256243 6.345115 5.377385 6.476160 1.101891 2.206599 2.204336 2.827559 3.029498 3.088997 3.685208 4.169072 5.162896 4.422728 0.000000 2.118842 2.609363 2.850978 4.819652 2.076800 3.939322 4.214672 2.429853 6.153570 6.686798 3.637895 4.738681 2.196144 1.105840 2.902187 3.088054 4.324064 3.414384 2.624192 4.271428 5.641998 5.514482 3.069673 0.000000 3.371367 2.964555 2.133856 4.062169 4.567662 6.731059 4.976860 5.960513 7.280664 8.666819 7.139807 8.217336 2.226151 3.399867 1.107234 2.212891 2.654244 5.133077 5.711900 6.414718 7.399331 6.180686 2.485507 3.958850 0.000000 2.082127 4.530019 2.714109 2.926360 4.403746 6.687276 4.611362 5.977479 7.043351 8.566351 7.223746 8.349186 3.364274 3.202901 2.225841 1.104107 2.204733 4.907143 5.663293 6.283837 7.245294 5.849988 3.900967 3.629007 2.810373 0.000000 3.005408 4.148920 4.049619 2.114660 3.957111 5.938805 3.092045 6.100991 5.298079 7.101409 7.316419 8.476448 2.852157 3.423876 2.585721 2.199906 1.115812 3.809186 5.304449 5.145887 5.768420 4.062082 2.353527 4.440599 2.465483 3.090599 0.000000 3.429000 5.273681 4.197775 2.061103 5.182087 7.325283 4.322825 7.248511 6.585045 8.526543 8.510181 9.680788 3.985103 4.359702 3.013136 2.179855 1.106334 5.142285 6.580601 6.547269 7.163646 5.250614 3.872404 5.201357 2.811200 2.402294 1.795175 0.000000 3.840026 0.996548 2.074787 5.956145 3.875531 5.555192 5.664777 3.922068 7.641307 8.218734 4.852561 5.746528 1.974333 2.830654 2.502452 3.800115 4.890889 5.044096 4.332672 5.898871 7.200036 6.939105 2.843783 2.609004 3.024649 4.405593 4.648396 5.486444 0.000000 3.591862 3.608003 0.987332 5.243028 5.214883 7.407196 6.297916 5.947503 8.689391 9.831431 7.053737 8.032225 3.267207 3.746169 2.046137 2.798059 4.086633 6.179175 6.151366 7.407706 8.604547 7.639927 4.153413 3.662687 2.439742 2.612735 4.435414 4.180617 2.986736 0.000000 2.557256 5.259568 5.128934 1.022004 3.406070 5.111070 1.722885 5.775131 3.916720 5.876448 6.951431 8.116820 3.847366 3.403058 3.896898 2.745261 1.973841 2.799248 4.730244 4.091709 4.521548 2.606976 3.534077 4.402486 4.313202 3.393930 2.281119 2.878725 5.753126 5.533906 0.000000 4.913978 6.878309 7.480054 3.357192 4.572865 5.190743 2.094128 6.829292 2.089700 4.449660 7.767706 8.820598 5.669432 5.286300 6.166293 5.295901 4.319512 3.269971 5.485351 3.805771 3.323766 1.093646 4.978243 6.294642 6.437399 6.037983 4.100631 5.075800 7.612413 8.014119 2.651347 0.000000 6.915352 7.408570 9.120011 7.525381 4.787956 2.786189 4.832162 5.175972 3.288240 1.017984 5.189861 5.664163 7.016597 6.260371 8.339165 8.060107 8.017878 4.060064 4.127254 2.655912 2.073262 4.418674 6.603040 6.657518 8.975529 8.924671 7.638151 9.093533 8.176328 9.989425 6.503629 5.349898 0.000000 7.411365 8.302041 9.853636 7.353150 5.594237 4.091082 4.779458 6.559609 2.543154 1.018202 6.777957 7.362661 7.686822 7.017324 8.867746 8.408707 8.046724 4.494450 5.325597 3.354542 2.061556 3.896116 7.101377 7.621202 9.388426 9.269381 7.654077 9.047789 9.129638 10.661592 6.367011 4.560933 1.771828 0.000000 0.3422011 0.2563583 0.1578533 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= 237 238 238 238 238 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 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= 12246 NPrTT= 64044 LenC2= 10723 LenP2D= 34739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.40D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1125.32721143238 -1123.88167591058 1.445535521798 -1124.99380681109 -1.112130900509 -1123.08754818900 1.906258622090 -1125.60234240825 -2.514794219245 -1125.52858570250 0.073756705745 -1125.65419726911 -0.125611566604 -1125.68017991242 -0.025982643316 -1125.68095811672 -0.000778204302 -1125.68113872008 -0.000180603360 -1125.68116308497 -0.000024364889 -1125.68116434032 -0.000001255345 -1125.68129658929 -0.000132248971 -1125.68129449174 0.000002097548 -1125.68129703826 -0.000002546516 -1125.68129722471 -0.000000186456 -1125.68129734648 -0.000000121769 -1125.68129735774 -0.000000011264 -1125.68129735850 -0.000000000752 -1125.68129735859 -0.000000000090 -1125.68129735854 0.000000000050 -1125.68129736 21 1.122556449224e+03 -6.441318823329e+03 2.289019355287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39150761e-01 -8.32388811e-01 -1.37500806e-01 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 8 8 8 7 7 7 7 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 -0.014550679 0.000756801 0.020787620 -0.014238449 -0.007172228 -0.025156798 -0.009399754 -0.031525093 0.005226931 0.016721772 0.024428219 0.012534475 0.034939049 -0.009335114 0.005216398 -0.040981542 -0.008682582 -0.002905860 0.009607950 0.011912960 -0.002686520 0.006042811 -0.043333150 0.006446898 -0.006105169 0.010976053 -0.001352774 0.030243348 0.004333265 0.001790493 0.056894156 0.042762887 0.000247380 -0.065134520 -0.048417375 -0.000243341 0.004322721 -0.004895701 -0.002238449 -0.013438896 0.003944008 0.013616047 0.012985668 0.019870767 -0.000860649 0.014180772 0.010238111 -0.018602732 0.003335119 -0.004242704 -0.005939185 0.020394526 0.005496995 0.000084005 0.007351279 0.015927642 -0.000445009 -0.012711820 -0.002126684 -0.000146105 -0.052536135 0.007096135 -0.004662136 0.004810396 0.018127447 -0.001779674 -0.002049587 0.000163981 -0.002676213 -0.001505435 -0.011040531 -0.001786080 0.000767982 0.008738572 -0.008972638 0.006663179 0.001443054 0.003343460 -0.007405967 -0.006171326 -0.009400758 0.007894005 0.002039660 -0.000257091 0.008083690 -0.013730472 0.009203675 0.012882992 -0.003395508 0.006528312 -0.018012351 -0.000714458 0.005857225 0.002442234 0.006624119 -0.000613085 -0.000826821 -0.005978453 0.000588356 -0.001666524 0.005880704 -0.000746179 0.065134520 0.016913995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.72223351243 -1125.72225824576 -0.000024733322 -1125.72225752723 0.000000718530 -1125.72225844545 -0.000000918223 -1125.72225858023 -0.000000134778 -1125.72225867504 -0.000000094814 -1125.72225868651 -0.000000011473 -1125.72225868685 -0.000000000337 -1125.72225868685 -0.000000000001 -1125.72225868687 -0.000000000014 -1125.72225869 10 1.120899206793e+03 -6.384691271506e+03 2.261888400230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799291 -18.785432 -18.775629 -18.720778 -14.193433 -14.115786 -14.099284 -14.089842 -14.039283 -14.026047 -14.026006 -14.012385 -10.038124 -10.011844 -10.010920 -10.000056 -9.985530 -9.981039 -9.978310 -9.967450 -9.958895 -9.942436 -1.082986 -0.996484 -0.979911 -0.957119 -0.943516 -0.942480 -0.919446 -0.896744 -0.879056 -0.846702 -0.811495 -0.737708 -0.732236 -0.706079 -0.673477 -0.634644 -0.614264 -0.592968 -0.575729 -0.552833 -0.548926 -0.520284 -0.513281 -0.503414 -0.495499 -0.488910 -0.484254 -0.466811 -0.461930 -0.444673 -0.437307 -0.435224 -0.422498 -0.415224 -0.411731 -0.402725 -0.398673 -0.390664 -0.379472 -0.372219 -0.347624 -0.342887 -0.328927 -0.316987 -0.305016 -0.299662 -0.298362 -0.292101 -0.277318 -0.264746 -0.260078 -0.248962 -0.244160 -0.239800 -0.226848 -0.215498 -0.207893 -0.192366 -0.111914 -0.100037 -0.058294 -0.056317 -0.004340 0.000035 0.029849 0.040051 0.047817 0.052214 0.069141 0.079767 0.084032 0.088782 0.097504 0.099042 0.109745 0.117583 0.122736 0.124539 0.137669 0.140427 0.147075 0.152065 0.161554 0.180383 0.185397 0.189933 0.201499 0.207444 0.207605 0.218746 0.221166 0.225726 0.234181 0.235893 0.242996 0.260828 0.265363 0.272347 0.279176 0.284486 0.288791 0.293219 0.308645 0.316939 0.322556 0.328450 0.337851 0.339057 0.343187 0.352127 0.357334 0.359533 0.364210 0.375055 0.381672 0.384306 0.394599 0.396282 0.401083 0.406730 0.413632 0.425927 0.434518 0.436239 0.449740 0.462810 0.471576 0.486589 0.490480 0.500443 0.503445 0.519777 0.525948 0.540109 0.541815 0.568681 0.584936 0.590091 0.603529 0.610107 0.617521 0.631341 0.634894 0.646921 0.654128 0.662873 0.677279 0.688285 0.712322 0.716483 0.735263 0.763193 0.773115 0.781735 0.802097 0.808951 0.822835 0.831961 0.852514 0.864055 0.866872 0.888450 0.901349 0.912140 0.931487 0.948583 0.951684 0.967248 0.985842 0.992218 1.008911 1.013909 1.026369 1.028442 1.046153 1.069712 1.090016 1.117638 1.125733 1.136163 1.153785 1.181689 1.184304 1.207392 1.219627 1.259044 1.304684 1.316135 1.324136 1.347510 1.380265 1.461590 1.464461 1.477849 1.488543 1.574986 1.685211 1.747987 1.787085 1.802898 22.326013 22.407694 22.425386 22.486960 22.501048 22.546709 22.561438 22.602398 22.623175 22.692474 31.161589 31.436523 31.471856 31.476256 31.510512 31.517926 31.532350 31.553510 41.485347 41.524739 41.565294 41.575472 29.118320 29.116692 29.117697 29.117814 22.041893 22.048137 22.045987 22.044096 22.045786 22.046724 22.045628 22.046103 15.955975 15.959117 15.956308 15.953627 15.958609 15.957787 15.956079 15.958126 15.951154 15.959201 2.394907 1.963156 2.206376 2.480061 2.592976 2.179368 1.932299 2.497772 1.979012 2.111776 2.128058 1.924897 1.815392 1.836641 1.875930 1.742618 1.720429 1.840754 1.763442 1.647196 1.447025 1.585748 1.516946 1.760632 1.688039 1.532586 1.577980 1.839062 1.752547 1.372128 1.462444 1.580917 1.583004 2.073455 1.723798 1.481229 1.470161 1.453316 1.514155 1.464321 1.533866 1.488991 2.056282 2.206026 1.983484 2.042695 1.604341 2.073463 1.776262 1.996620 2.230755 1.861942 2.103652 2.285528 2.177355 2.130431 1.728825 2.255673 2.368233 2.159747 1.905122 2.004451 2.092486 1.928279 2.218769 2.730036 1.864763 1.576348 1.697020 1.731554 2.160181 1.660921 1.575056 1.505474 1.664583 2.081515 2.190815 1.664426 1.812628 1.925830 1.824659 1.958730 1.930341 1.833008 1.835188 1.973182 1.964619 1.857622 1.853562 2.115941 2.153364 1.793209 1.773323 1.682868 1.543659 1.875261 1.539140 1.737033 1.705447 1.559443 1.608902 1.657308 1.586120 2.124817 1.687361 1.839873 2.510171 2.433948 1.773335 2.098141 1.686534 1.871684 2.218567 2.252091 2.418966 2.321607 2.334207 2.078425 2.178493 1.982815 2.010770 2.001626 1.954336 2.273411 1.762205 2.016318 2.166523 2.082110 2.185961 2.249726 2.153398 2.126401 1.991449 2.496232 2.993455 2.486300 2.166260 2.309937 2.611334 2.367991 2.367772 2.602957 2.743042 2.095118 2.154450 2.517493 2.333957 2.490139 2.331912 2.726618 2.592227 2.662937 2.574162 2.597096 2.637000 2.665934 2.923223 3.040651 2.600411 2.770561 2.838433 2.760844 2.870652 2.855426 2.720944 2.860957 3.088623 2.835607 2.855709 2.896974 2.630856 2.921650 2.822715 2.749572 2.857055 2.920425 2.802433 2.907853 2.887443 3.085360 2.816503 3.220563 2.851751 3.085256 2.866508 3.022272 3.378576 3.424691 3.287002 3.643110 3.554504 4.050512 3.967651 3.862134 4.008048 4.028607 4.976780 5.027296 4.987807 5.299098 57.407177 57.415784 57.403343 57.397400 57.408702 57.402372 57.402770 57.387689 57.372897 57.394646 80.095487 80.071328 80.064456 80.065023 80.057981 80.069039 80.068126 80.069340 105.849077 105.845163 105.843328 105.845597 1.120899206793D+03 PT5572.100S Tue Sep 5 15:10:21 2017 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 O O O N N N N 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 -0.248529 -0.406655 -0.455098 -0.436491 -0.171704 -0.050789 -0.017619 0.008265 -0.023853 -0.623116 -0.006146 0.014522 -0.188337 -0.095574 -0.195536 -0.123580 -0.339875 0.118305 0.035992 -0.075261 0.134287 -0.402933 0.305863 0.276899 0.253415 0.258642 0.218500 0.213250 0.362985 0.362755 0.374219 0.254071 0.340226 0.328902 0.00000 -14.11579 -14.09928 -14.08984 -14.03928 -14.02605 -14.02601 -14.01239 -10.03812 -10.01184 -10.01092 -10.00006 -9.98553 -9.98104 -9.97831 -9.96745 -9.95889 -9.94244 -1.08299 -0.99648 -0.97991 -0.95712 -0.94352 -0.94248 -0.91945 -0.89674 -0.87906 -0.84670 -0.81149 -0.73771 -0.73224 -0.70608 -0.67348 -0.63464 -0.61426 -0.59297 -0.57573 -0.55283 -0.54893 -0.52028 -0.51328 -0.50341 -0.49550 -0.48891 -0.48425 -0.46681 -0.46193 -0.44467 -0.43731 -0.43522 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0.78173 0.80210 0.80895 0.82284 0.83196 0.85251 0.86405 0.86687 0.88845 0.90135 0.91214 0.93149 0.94858 0.95168 0.96725 0.98584 0.99222 1.00891 1.01391 1.02637 1.02844 1.04615 1.06971 1.09002 1.11764 1.12573 1.13616 1.15379 1.18169 1.18430 1.20739 1.21963 1.25904 1.30468 1.31613 1.32414 1.34751 1.38026 1.46159 1.46446 1.47785 1.48854 1.57499 1.68521 1.74799 1.78709 1.80290 22.32601 22.40769 22.42539 22.48696 22.50105 22.54671 22.56144 22.60240 22.62318 22.69247 31.16159 31.43652 31.47186 31.47626 31.51051 31.51793 31.53235 31.55351 41.48535 41.52474 41.56529 41.57547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79929 -18.78543 -18.77563 -18.72078 -14.19343 -14.11579 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85925 0.94954 0.92773 1.01419 1.21302 1.17106 0.23228 0.37396 0.37334 1.13233 0.85945 0.94575 0.91347 1.24652 0.97304 1.22471 0.46592 0.22404 0.44772 1.13230 0.85954 0.93653 0.92311 1.08868 1.07792 1.28320 0.32376 0.38524 0.48081 1.13232 0.85949 0.94149 0.91061 1.06400 1.15579 1.22774 0.24509 0.44369 0.46812 1.15919 0.83095 0.82827 0.71503 0.97579 0.97129 1.14174 0.09486 0.08478 0.41320 1.15977 0.83030 0.88241 0.77467 1.08318 0.91765 0.91734 0.22903 -0.02065 0.29606 1.15965 0.83042 0.86967 0.76814 1.12412 0.91238 0.92386 0.31988 -0.07045 0.33645 1.15962 0.83041 0.87876 0.73397 0.94696 0.91456 1.08173 0.09746 0.06720 0.32017 1.15972 0.83039 0.88483 0.72795 0.97134 1.07079 0.89853 -0.01790 0.20984 0.31253 1.15906 0.83134 0.82160 0.73975 0.96165 1.01104 1.18288 0.18115 0.20700 0.51105 1.15946 0.83073 0.88966 0.51294 0.97613 1.01833 1.01657 0.15861 0.13164 0.29582 1.16060 0.82941 0.97171 0.83733 0.85722 0.85034 0.92528 0.17235 0.17437 0.23525 1.17442 0.81400 0.74461 0.54555 0.87299 0.80295 0.88171 0.04720 0.13060 0.14561 1.17447 0.81402 0.75197 0.56956 0.75229 0.89788 0.87803 -0.00784 0.12884 0.09275 1.17445 0.81406 0.74406 0.57651 0.89980 0.74809 0.90117 0.16832 0.02160 0.12939 1.17450 0.81395 0.75009 0.54090 0.75063 0.90581 0.87707 0.10633 0.02733 0.13021 1.17439 0.81424 0.73939 0.61305 0.91543 0.80468 0.87178 0.18573 0.08739 0.14427 1.17427 0.81408 0.76674 0.24036 0.91252 0.84261 0.83801 0.07062 -0.06675 0.18664 1.17429 0.81428 0.77799 0.22621 0.85282 0.83349 0.87969 0.19163 -0.04935 0.19431 1.17419 0.81401 0.75377 0.38118 0.90243 0.86790 0.87609 0.11157 -0.02914 0.23751 1.17440 0.81407 0.77800 0.24769 0.86355 0.91046 0.77771 -0.02937 0.12389 0.17730 1.17446 0.81419 0.78142 0.47037 0.86883 0.93411 0.75297 0.15942 0.16427 0.20160 0.51597 0.20627 0.51153 0.22610 0.51398 0.24134 0.51549 0.24144 0.51529 0.31454 0.51597 0.26935 0.47173 0.15536 0.48214 0.15379 0.45129 0.13695 0.51367 0.22794 0.48603 0.16582 0.48561 0.17555 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 O O O N N N N 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 -0.246818 -0.432940 -0.491088 -0.448330 -0.215103 -0.069768 -0.174116 -0.030843 -0.048033 -0.606507 0.010104 -0.013860 -0.159645 -0.051976 -0.177436 -0.076827 -0.350357 0.220902 0.104645 -0.089514 0.162299 -0.321636 0.277757 0.262369 0.244684 0.243073 0.170166 0.214683 0.372909 0.364070 0.411759 0.258389 0.348152 0.338837 0.00000 3.35421728e-01 -6.73471743e-01 -4.85508496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8526 -1.7118 -1.2340 2.2759 -93.5655 -141.4354 -133.9830 -19.9480 -2.4021 -8.3942 29.4291 -18.4407 -10.9884 -19.9480 -2.4021 -8.3942 20.3494 -37.9851 -1.9079 -10.2131 5.4028 -19.3045 -13.3415 -3.4555 -5.5831 -19.0461 -3392.0498 -3616.6497 -447.4610 -450.5045 134.2607 -123.6529 21.9349 37.3331 13.2274 -1413.3515 -864.2259 -675.7268 -53.0061 9.0013 41.8689 0 -1125.7222587 3.782E-9 3.577E-5 21.8798349,-13.7102401,-8.1695948,-14.8308342,-1.7858754,-6.2408698 C01 [X(C10H12N8O4)] 0.3354217 -0.6734717 -0.4855085 @ -0.000098728 -0.000058675 -0.000009074 0.000041194 0.000052470 0.000006094 0.000034174 0.000045942 -0.000032779 -0.000076967 -0.000037982 -0.000016380 -0.000032956 -0.000036750 -0.000012002 0.000009735 -0.000020443 0.000014780 0.000018040 0.000035751 0.000019612 -0.000047352 -0.000058332 0.000040742 -0.000041940 -0.000019720 0.000027475 0.000028232 -0.000013431 0.000016042 0.000025034 0.000074122 -0.000042201 0.000015334 -0.000023637 0.000023514 -0.000036116 -0.000058388 -0.000047638 0.000010804 0.000045352 0.000090106 -0.000024625 0.000060327 0.000017270 0.000112858 -0.000007263 0.000022991 0.000066247 -0.000017381 -0.000038943 -0.000011209 0.000007549 -0.000012172 0.000011638 0.000079185 -0.000029556 0.000012455 0.000005550 0.000028063 -0.000016854 -0.000008261 -0.000026160 0.000057547 -0.000054224 -0.000071604 -0.000020410 -0.000030780 0.000021605 -0.000011989 0.000002706 -0.000007531 0.000013729 -0.000015680 -0.000013009 -0.000001968 0.000009495 -0.000023980 0.000015072 0.000017896 0.000008170 0.000014666 0.000023429 -0.000032374 -0.000022716 -0.000019827 -0.000008791 -0.000027570 -0.000009216 0.000033414 -0.000014093 0.000044943 0.000025185 0.000003235 -0.000008779 0.000027390 -0.000005925 -0.000005156 -0.000000553 0.000001423 -0.000000794 0.000002293 296.15819999999985 AuxInfo=1/0/N:17,22,16,20,15,13,21,18,14,19,10,12,9,7,6,8,11,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:34OOOONN2N2N2N2NN2N1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2;s1s5s13;s3s13;s1s15;s4s16;s5s7;s5s6s8;s6s18;s9s10s20;s7s9;s13;s14;s15;s16;s17;s17;s2;s3;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000160751 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H12N8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.15819999999985 0 1 AuxInfo=1/0/N:17,22,16,20,15,13,21,18,14,19,10,12,9,7,6,8,11,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:34OOOONN2N2N2N2NN2N1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2;s1s5s13;s3s13;s1s15;s4s16;s5s7;s5s6s8;s6s18;s9s10s20;s7s9;s13;s14;s15;s16;s17;s17;s2;s3;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15864.inp" -scrdir="/scratch/" chk=000160751-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 000160751 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 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| 0.000194 0.000066 0.032483 0.010350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.701768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1876.1814169960 244 576 244 80 80 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 0 296.15819999999985 AuxInfo=1/0/N:17,22,16,20,15,13,21,18,14,19,10,12,9,7,6,8,11,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:34OOOONN2N2N2N2NN2N1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2;s1s5s13;s3s13;s1s15;s4s16;s5s7;s5s6s8;s6s18;s9s10s20;s7s9;s13;s14;s15;s16;s17;s17;s2;s3;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.679309 0.000000 3.087411 2.650378 0.000000 2.793918 5.571173 5.008959 0.000000 2.390561 3.308755 4.376939 4.188521 0.000000 4.627683 4.906531 6.517131 6.060621 2.313406 0.000000 3.074978 4.976511 5.657585 2.727568 2.510822 3.643783 0.000000 4.141244 3.637801 5.055425 6.492272 2.408241 2.468725 4.851283 0.000000 5.404031 6.835586 7.981380 4.868441 4.124909 3.768447 2.453171 5.912273 0.000000 6.636836 7.415764 9.000491 6.889632 4.691104 3.075898 4.222147 5.544431 2.361898 0.000000 5.394560 4.603772 6.166695 7.711239 3.568862 2.856016 5.892333 1.268180 6.590452 5.768087 0.000000 6.554139 5.556836 7.160898 8.887629 4.738641 3.734124 7.007961 2.439501 7.501226 6.385005 1.180967 0.000000 2.428266 1.443027 2.372135 4.130073 2.554921 4.601405 3.783557 3.798221 5.902254 6.856027 4.974250 6.075032 0.000000 1.457894 2.519989 2.930395 3.869355 1.473418 3.714126 3.223040 2.910375 5.315920 6.141257 4.177367 5.341061 1.566139 0.000000 2.413255 2.507927 1.474261 3.784595 3.718128 5.953514 4.474849 5.042606 6.832911 8.089109 6.251387 7.347318 1.552546 2.411978 0.000000 1.500891 3.719814 2.531913 2.495320 3.550781 5.850566 3.746152 5.307043 6.198507 7.697387 6.572590 7.725897 2.415700 2.411003 1.537620 0.000000 2.526567 4.570276 3.866318 1.439089 4.100643 6.221661 3.288879 6.239844 5.632412 7.482213 7.495272 8.671837 3.182995 3.395200 2.550415 1.560641 0.000000 2.993436 4.348396 5.406764 3.764621 1.404796 2.339912 1.364495 3.560545 2.745040 3.706537 4.546684 5.649755 3.410521 2.603407 4.456030 4.011022 4.041094 0.000000 3.647658 3.796803 5.258323 5.563457 1.408805 1.347250 3.584268 1.400837 4.513296 4.328186 2.308418 3.433838 3.534709 2.555589 4.851266 4.869152 5.504362 2.240571 0.000000 4.293826 5.160800 6.575956 5.095207 2.248487 1.403240 2.469741 3.537232 2.413982 2.443804 4.178675 5.122202 4.514079 3.699099 5.736391 5.405242 5.451073 1.424321 2.157916 0.000000 5.368321 6.404857 7.808627 5.536591 3.586560 2.574287 2.856379 4.919833 1.376808 1.366351 5.430116 6.257684 5.685132 4.977611 6.829933 6.371767 6.118969 2.433020 3.565718 1.425223 0.000000 4.409933 6.184042 7.010451 3.528164 3.651057 4.098235 1.370789 5.814200 1.360985 3.595187 6.708452 7.744683 5.065252 4.558764 5.781105 5.028475 4.329939 2.281575 4.446764 2.712290 2.350228 0.000000 2.923233 2.052083 3.337156 3.901803 2.660796 4.491781 3.278547 4.252326 5.256243 6.345114 5.377384 6.476160 1.101891 2.206599 2.204336 2.827559 3.029498 3.088996 3.685208 4.169071 5.162895 4.422728 0.000000 2.118842 2.609362 2.850978 4.819652 2.076799 3.939321 4.214672 2.429853 6.153570 6.686798 3.637895 4.738681 2.196143 1.105840 2.902187 3.088054 4.324064 3.414383 2.624191 4.271427 5.641998 5.514482 3.069673 0.000000 3.371367 2.964555 2.133856 4.062169 4.567663 6.731059 4.976860 5.960514 7.280664 8.666820 7.139808 8.217336 2.226152 3.399867 1.107234 2.212891 2.654243 5.133077 5.711900 6.414718 7.399331 6.180686 2.485507 3.958850 0.000000 2.082127 4.530018 2.714109 2.926359 4.403746 6.687275 4.611362 5.977480 7.043351 8.566350 7.223745 8.349186 3.364274 3.202901 2.225841 1.104107 2.204733 4.907143 5.663292 6.283837 7.245294 5.849988 3.900967 3.629007 2.810373 0.000000 3.005408 4.148920 4.049620 2.114661 3.957111 5.938806 3.092046 6.100992 5.298079 7.101409 7.316420 8.476448 2.852158 3.423876 2.585721 2.199906 1.115812 3.809186 5.304449 5.145887 5.768420 4.062082 2.353528 4.440599 2.465483 3.090599 0.000000 3.429000 5.273680 4.197775 2.061103 5.182088 7.325282 4.322825 7.248512 6.585045 8.526543 8.510181 9.680787 3.985103 4.359702 3.013136 2.179856 1.106333 5.142284 6.580601 6.547269 7.163645 5.250614 3.872404 5.201356 2.811200 2.402294 1.795174 0.000000 3.840026 0.996549 2.074786 5.956145 3.875531 5.555192 5.664778 3.922068 7.641307 8.218734 4.852561 5.746528 1.974334 2.830654 2.502452 3.800114 4.890889 5.044096 4.332671 5.898871 7.200036 6.939106 2.843784 2.609004 3.024649 4.405593 4.648396 5.486444 0.000000 3.591862 3.608002 0.987331 5.243029 5.214883 7.407196 6.297916 5.947503 8.689392 9.831431 7.053737 8.032224 3.267207 3.746170 2.046138 2.798059 4.086633 6.179175 6.151366 7.407707 8.604547 7.639928 4.153413 3.662687 2.439743 2.612736 4.435415 4.180618 2.986736 0.000000 2.557256 5.259567 5.128934 1.022005 3.406070 5.111069 1.722885 5.775131 3.916721 5.876448 6.951430 8.116820 3.847365 3.403057 3.896897 2.745261 1.973841 2.799248 4.730244 4.091709 4.521548 2.606977 3.534076 4.402485 4.313201 3.393929 2.281118 2.878725 5.753125 5.533906 0.000000 4.913978 6.878309 7.480055 3.357193 4.572865 5.190744 2.094128 6.829293 2.089701 4.449660 7.767706 8.820598 5.669432 5.286300 6.166293 5.295902 4.319512 3.269971 5.485352 3.805771 3.323766 1.093646 4.978243 6.294642 6.437399 6.037983 4.100631 5.075800 7.612414 8.014119 2.651348 0.000000 6.915352 7.408570 9.120011 7.525382 4.787956 2.786190 4.832163 5.175972 3.288240 1.017984 5.189862 5.664163 7.016597 6.260371 8.339165 8.060107 8.017879 4.060064 4.127255 2.655913 2.073263 4.418674 6.603040 6.657518 8.975529 8.924671 7.638152 9.093534 8.176329 9.989425 6.503629 5.349899 0.000000 7.411364 8.302041 9.853636 7.353150 5.594236 4.091082 4.779457 6.559609 2.543153 1.018202 6.777958 7.362660 7.686821 7.017323 8.867746 8.408706 8.046724 4.494450 5.325597 3.354541 2.061556 3.896116 7.101376 7.621201 9.388426 9.269381 7.654077 9.047788 9.129638 10.661591 6.367010 4.560933 1.771828 0.000000 C10H12N8O4 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 0 296.15819999999985 AuxInfo=1/0/N:17,22,16,20,15,13,21,18,14,19,10,12,9,7,6,8,11,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.1,13.2,14.2,15.2,16.2,17.2/rA:34OOOONN2N2N2N2NN2N1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s2;s1s5s13;s3s13;s1s15;s4s16;s5s7;s5s6s8;s6s18;s9s10s20;s7s9;s13;s14;s15;s16;s17;s17;s2;s3;s4;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3422011 0.2563583 0.1578533 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= 12246 NPrTT= 64044 LenC2= 10723 LenP2D= 34739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.40D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1125.37984434698 -1123.48858049126 1.891263855715 -1124.84509063424 -1.356510142974 -1122.87070313876 1.974387495474 -1125.66194883897 -2.791245700213 -1125.55807100511 0.103877833860 -1125.68864127731 -0.130570272198 -1125.72125351994 -0.032612242624 -1125.72211880253 -0.000865282596 -1125.72223114030 -0.000112337766 -1125.72227413472 -0.000042994416 -1125.72227624401 -0.000002109292 -1125.72223896573 0.000037278273 -1125.72222848911 0.000010476620 -1125.72223981313 -0.000011324015 -1125.72224032877 -0.000000515642 -1125.72224036845 -0.000000039676 -1125.72224040562 -0.000000037170 -1125.72224040917 -0.000000003553 -1125.72224040931 -0.000000000140 -1125.72224040934 -0.000000000027 -1125.72224040932 0.000000000013 -1125.72224041 22 1.120899317408e+03 -6.384691617773e+03 2.261888642959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084172. 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= 29890 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= 1.31D-14 1.00D-09 XBig12= 7.57D+02 1.90D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 4.79D+02 3.84D+00. 102 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.38D+00 1.78D-01. 102 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.50D-03 5.38D-03. 93 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 6.89D-07 9.14D-05. 20 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 7.32D-11 7.92D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 9.39D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 523 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.489 -10.776 256.451 -8.216 -9.095 94.563 439.725 -57.328 559.185 -26.604 -21.766 161.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3274S Tue Sep 5 15:24:09 2017 -18.79927 -18.78544 -18.77563 -18.72077 -14.19343 -14.11579 -14.09928 -14.08984 -14.03928 -14.02605 -14.02601 -14.01239 -10.03812 -10.01184 -10.01092 -10.00005 -9.98553 -9.98104 -9.97831 -9.96745 -9.95889 -9.94243 -1.08299 -0.99648 -0.97991 -0.95712 -0.94352 -0.94248 -0.91944 -0.89674 -0.87906 -0.84670 -0.81149 -0.73771 -0.73224 -0.70608 -0.67348 -0.63464 -0.61426 -0.59297 -0.57573 -0.55283 -0.54892 -0.52029 -0.51328 -0.50341 -0.49550 -0.48891 -0.48425 -0.46681 -0.46193 -0.44467 -0.43730 -0.43522 -0.42250 -0.41522 -0.41173 -0.40272 -0.39867 -0.39066 -0.37947 -0.37222 -0.34762 -0.34289 -0.32892 -0.31698 -0.30501 -0.29966 -0.29836 -0.29210 -0.27732 -0.26474 -0.26007 -0.24896 -0.24416 -0.23980 -0.22685 -0.21550 -0.20789 -0.19236 -0.11192 -0.10003 -0.05829 -0.05631 -0.00434 0.00004 0.02985 0.04008 0.04782 0.05222 0.06915 0.07978 0.08403 0.08879 0.09750 0.09904 0.10974 0.11760 0.12274 0.12455 0.13768 0.14044 0.14708 0.15207 0.16155 0.18038 0.18540 0.18994 0.20150 0.20747 0.20762 0.21876 0.22117 0.22573 0.23417 0.23592 0.24298 0.26084 0.26542 0.27240 0.27917 0.28449 0.28883 0.29326 0.30864 0.31694 0.32259 0.32851 0.33786 0.33907 0.34323 0.35213 0.35743 0.35952 0.36422 0.37506 0.38167 0.38434 0.39461 0.39630 0.40109 0.40672 0.41363 0.42595 0.43452 0.43623 0.44976 0.46282 0.47160 0.48659 0.49049 0.50045 0.50346 0.51982 0.52598 0.54012 0.54181 0.56869 0.58494 0.59008 0.60352 0.61012 0.61753 0.63137 0.63490 0.64694 0.65414 0.66287 0.67729 0.68830 0.71235 0.71648 0.73527 0.76319 0.77311 0.78173 0.80209 0.80895 0.82283 0.83197 0.85254 0.86410 0.86687 0.88848 0.90139 0.91214 0.93151 0.94858 0.95168 0.96726 0.98584 0.99223 1.00892 1.01392 1.02639 1.02844 1.04619 1.06973 1.09003 1.11765 1.12577 1.13618 1.15377 1.18170 1.18431 1.20741 1.21962 1.25907 1.30472 1.31616 1.32414 1.34753 1.38024 1.46155 1.46450 1.47786 1.48857 1.57502 1.68520 1.74799 1.78712 1.80290 22.32602 22.40770 22.42539 22.48696 22.50105 22.54671 22.56144 22.60240 22.62318 22.69248 31.16159 31.43652 31.47186 31.47626 31.51051 31.51792 31.53235 31.55351 41.48536 41.52474 41.56529 41.57548 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 O O O N N N N 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 -0.246894 -0.433013 -0.491168 -0.448320 -0.215409 -0.069689 -0.174067 -0.031048 -0.047996 -0.606472 0.010084 -0.013868 -0.159662 -0.051375 -0.177430 -0.076828 -0.350473 0.220928 0.105001 -0.089440 0.162296 -0.321736 0.277725 0.262102 0.244696 0.243111 0.170189 0.214700 0.372908 0.364069 0.411749 0.258368 0.348136 0.338825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N N N N N N N C C C C C C C C C C -0.246894 -0.060105 -0.127099 -0.036571 -0.215409 -0.069689 -0.174067 -0.031048 -0.047996 0.080489 0.010084 -0.013868 0.118063 0.210727 0.067266 0.166284 0.034415 0.220928 0.105001 -0.089440 0.162296 -0.063368 0.00000 4.47305360e-01 5.99039377e-01 4.92884867e-01 2.27488946e+02 -1.07762021e+01 2.56451158e+02 -8.21601242e+00 -9.09525648e+00 9.45634733e+01 -2.8406 -0.0003 0.0003 0.0003 4.8933 7.8850 27.8294 49.7106 61.5348 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 27.6550 49.7014 61.5281 72.4679 88.2336 122.1560 135.2876 141.8271 159.7348 160.1251 193.0228 207.7920 223.8776 237.5761 251.1674 268.8148 291.4406 314.2728 347.0853 365.0515 400.7402 419.1423 433.2760 442.4221 510.1109 529.0271 534.4546 535.9552 551.0270 557.0248 569.4210 574.1470 588.4925 649.1592 654.7820 687.4139 707.9762 716.2956 768.2293 792.8256 801.6262 852.7997 863.3576 870.5588 912.4872 930.2792 950.2586 964.2351 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