Gaussian 09 GINC-KIMIK2019 CBGUSER 000191807 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.11279999999988 0 1 AuxInfo=1/0/N:18,15,13,12,10,11,17,14,16,9,8,7,4,3,6,5,1,2/CRV:7.3,8.3,9.3,10.2,15.1,16.1/rA:29OOOOO1O1NNN2CCCCC3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7s10;s3s10;s1s12;s2s7s9;s4s13;s5s7s8;s6s8s9;s8;s10;s11;s12;s13;s15;s15;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31215.inp" -scrdir="/scratch/" chk=000191807.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191807 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 15 15 18 18 18 11 13 10 14 12 25 15 26 16 17 11 14 16 16 17 18 14 17 11 12 19 20 13 21 15 22 23 24 27 28 29 1.4184 1.455 1.4787 1.3662 1.424 0.9839 1.4277 0.9812 1.2054 1.201 1.4907 1.4232 1.446 1.4178 1.4661 1.4894 1.3092 1.4241 1.562 1.5473 1.1048 1.1118 1.547 1.1154 1.5372 1.1139 1.1044 1.1081 1.1069 1.1034 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 12 15 11 11 14 16 16 17 14 2 2 2 11 11 12 1 1 1 7 7 10 3 3 3 10 10 13 1 1 1 12 12 15 2 2 7 4 4 4 13 13 23 5 5 7 6 6 8 8 8 8 27 27 28 1 2 3 4 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 14 25 26 14 16 16 17 18 18 17 11 12 19 12 19 19 7 10 20 10 20 20 10 13 21 13 21 21 12 15 22 15 22 22 7 9 9 13 23 24 23 24 24 7 8 8 8 9 9 27 28 29 28 29 29 111.8183 109.0823 110.666 110.7338 111.6624 127.8996 120.4374 126.0298 116.1567 117.8135 118.8047 107.6678 107.1742 104.8935 105.8271 116.2643 114.5237 112.0265 107.5984 105.1263 100.7908 111.8028 119.5849 108.6287 106.5096 111.2846 105.1915 112.1612 112.7026 107.4992 107.5564 103.6897 112.7041 111.5335 113.2056 110.4808 123.4576 126.0476 109.1386 111.3524 103.6847 111.3432 112.2891 108.8037 121.8097 125.8234 112.3542 119.4903 124.2643 116.2444 109.7651 110.4352 110.7515 108.417 108.7509 108.6651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 13 13 11 11 11 14 14 14 10 10 25 25 25 26 26 26 14 14 14 16 16 16 11 11 16 16 11 11 14 14 17 17 18 18 16 16 18 18 16 16 16 17 17 17 17 17 14 14 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 3 3 3 10 10 10 21 21 21 1 1 1 12 12 12 22 22 22 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 13 13 13 10 10 10 14 14 12 12 12 15 15 15 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 14 14 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 7 10 20 12 15 22 11 12 19 7 9 10 13 21 13 23 24 1 10 20 1 10 20 2 9 2 9 5 8 5 8 5 7 5 7 6 9 6 9 27 28 29 27 28 29 2 7 6 8 1 7 20 1 7 20 1 7 20 3 13 21 3 13 21 3 13 21 1 15 22 1 15 22 1 15 22 4 23 24 4 23 24 4 23 24 -96.4263 13.4631 141.9462 -15.2957 106.3203 -133.5187 5.5124 -107.9431 129.9338 -5.7377 175.551 99.1849 -147.9638 -24.7695 -76.9177 46.4019 163.2344 113.9327 -0.2174 -128.3559 -66.3413 179.5086 51.3701 3.7522 -177.5776 -175.997 2.6732 -4.194 177.0299 175.5106 -3.2655 -176.7699 1.9473 3.1998 -178.083 179.9012 0.2618 -0.068 -179.7074 -157.9041 82.6145 -37.8097 22.0681 -97.4133 142.1625 178.3266 -0.1802 179.1401 -1.2396 -120.5129 -3.0621 119.8253 -6.1571 111.2937 -125.8189 122.2304 -120.3188 2.5686 -134.2628 112.0164 -10.8321 111.0419 -2.6789 -125.5274 -18.3697 -132.0904 105.061 -104.7536 136.9025 8.2739 10.4424 -107.9014 123.4699 132.9425 14.5987 -114.03 -174.226 62.4489 -59.8393 -55.9157 -179.2408 58.471 71.8382 -51.4869 -173.7751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7727 LenP2D= 25862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.45D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00154 0.00275 0.00426 0.00717 0.00909 0.00991 0.01145 0.01221 0.01328 0.01749 0.02035 0.03169 0.03346 0.04011 0.04143 0.04518 0.04926 0.05245 0.05288 0.05749 0.05847 0.06110 0.06213 0.06807 0.06886 0.07343 0.07498 0.07541 0.08494 0.10085 0.11121 0.11652 0.13636 0.15513 0.15642 0.15837 0.16140 0.16648 0.16751 0.17945 0.18710 0.22360 0.22540 0.24147 0.24423 0.24915 0.25012 0.25163 0.25342 0.26461 0.27329 0.28919 0.29268 0.30972 0.32027 0.32246 0.32256 0.32603 0.32891 0.33135 0.33179 0.33208 0.33235 0.33462 0.33644 0.34770 0.36518 0.37129 0.38886 0.40243 0.40580 0.41006 0.43062 0.43834 0.47506 0.50558 0.51246 0.62903 0.87154 1.03401 RFO step: Lambda=-2.84586781D-08. 1 2 0.00067163 0.00000026 0.00000027 0.00000022 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 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 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 2.75584 2.82425 2.84321 2.62477 2.76951 1.87159 2.77527 1.87171 2.36867 2.36325 2.78307 2.63472 2.68650 2.65843 2.75898 2.79926 2.46174 2.67853 2.95528 2.92654 2.07887 2.07758 2.91084 2.08953 2.91802 2.08591 2.09268 2.08304 2.07668 2.08269 2.08363 1.91684 1.89566 1.91900 1.91151 1.97682 2.19559 2.11075 2.18668 2.02840 2.06809 2.04741 1.84861 1.92187 1.87158 1.84394 1.99784 1.97594 1.98802 1.87183 1.87449 1.76403 1.92881 2.03889 1.91722 1.87309 1.96014 1.82107 1.93849 1.94779 1.85173 1.93537 1.84488 1.98475 1.91006 1.93038 1.91618 2.15109 2.21587 1.91928 1.96147 1.82757 1.90470 1.95241 1.89809 2.14031 2.18078 1.96208 2.09536 2.14894 2.03874 1.87347 1.91931 1.92251 1.92828 1.92563 1.89483 -1.78950 0.14695 2.35175 -0.38737 1.77567 -2.41480 -0.15981 -2.14560 1.98072 0.05107 -3.08089 1.44273 -2.87078 -0.72388 -1.26984 0.85572 2.91309 1.82211 -0.17906 -2.34917 -1.32603 2.95598 0.78587 0.08975 -3.06192 -3.04565 0.08586 -0.07758 3.06996 3.05700 -0.07866 -3.12911 0.00637 0.01943 -3.12826 -3.09318 0.06652 0.04131 -3.08217 3.08790 0.98947 -1.09822 -0.04723 -2.14566 2.04983 3.12453 -0.00573 3.09471 -0.06559 -1.89073 0.19572 2.28899 0.14827 2.23472 -1.95519 2.33435 -1.86239 0.23089 -2.66283 1.61725 -0.48368 1.63158 -0.37153 -2.47246 -0.56800 -2.57110 1.61115 -1.57123 2.58006 0.41170 0.46277 -1.66912 2.44570 2.55746 0.42557 -1.74279 3.05275 0.89373 -1.20744 -1.14549 2.97868 0.87751 1.01187 -1.14715 3.03486 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00001 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00017 -0.00004 0.00016 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00007 -0.00002 0.00002 0.00000 -0.00003 -0.00007 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00009 -0.00001 0.00001 -0.00005 0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00003 -0.00002 -0.00010 0.00001 0.00004 0.00008 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00009 -0.00007 0.00001 0.00012 0.00005 -0.00002 0.00006 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00007 0.00009 0.00005 -0.00007 -0.00009 -0.00006 0.00009 0.00010 0.00007 -0.00011 -0.00015 -0.00081 -0.00085 -0.00089 -0.00014 -0.00015 -0.00014 -0.00006 -0.00004 -0.00007 0.00028 0.00030 0.00028 0.00009 0.00013 -0.00023 -0.00019 -0.00022 -0.00017 0.00014 0.00019 0.00003 -0.00002 -0.00001 -0.00006 -0.00013 -0.00016 -0.00009 -0.00013 -0.00029 -0.00028 -0.00031 -0.00032 -0.00031 -0.00034 0.00003 -0.00001 0.00014 0.00018 -0.00003 -0.00003 0.00002 -0.00006 -0.00006 -0.00001 0.00008 0.00008 0.00013 -0.00013 -0.00002 -0.00015 -0.00009 0.00001 -0.00012 -0.00021 -0.00010 -0.00024 0.00010 0.00006 0.00011 0.00004 -0.00001 0.00004 0.00022 0.00017 0.00022 0.00003 0.00006 0.00002 0.00003 0.00005 0.00002 -0.00002 0.00001 -0.00003 -0.00008 -0.00003 0.00000 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0.00006 -0.00006 -0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00009 -0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00003 -0.00005 0.00006 -0.00003 0.00111 0.00119 0.00115 -0.00082 -0.00079 -0.00082 0.00092 0.00089 0.00093 -0.00061 -0.00004 -0.00135 -0.00134 -0.00139 -0.00066 -0.00069 -0.00072 0.00060 0.00053 0.00049 0.00017 0.00010 0.00006 0.00003 -0.00057 0.00044 -0.00017 0.00052 0.00045 0.00006 -0.00001 0.00019 0.00026 -0.00008 -0.00001 -0.00037 -0.00034 -0.00010 -0.00007 -0.00010 -0.00007 -0.00003 -0.00035 -0.00032 -0.00028 -0.00060 0.00008 0.00018 0.00016 -0.00108 -0.00085 -0.00088 -0.00109 -0.00086 -0.00089 -0.00099 -0.00076 -0.00079 0.00056 0.00067 0.00050 0.00048 0.00059 0.00042 0.00039 0.00050 0.00034 0.00011 -0.00005 0.00004 0.00011 -0.00005 0.00003 0.00027 0.00011 0.00020 -0.00004 0.00000 -0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00003 2.75580 2.82417 2.84337 2.62469 2.76967 1.87162 2.77528 1.87170 2.36869 2.36326 2.78311 2.63469 2.68656 2.65839 2.75907 2.79925 2.46178 2.67845 2.95536 2.92652 2.07886 2.07758 2.91082 2.08952 2.91805 2.08589 2.09268 2.08304 2.07668 2.08270 2.08363 1.91678 1.89565 1.91887 1.91153 1.97690 2.19551 2.11076 2.18666 2.02837 2.06814 2.04743 1.84869 1.92182 1.87144 1.84395 1.99787 1.97600 1.98824 1.87182 1.87431 1.76401 1.92878 2.03894 1.91724 1.87296 1.96004 1.82112 1.93856 1.94787 1.85166 1.93555 1.84482 1.98473 1.91011 1.93030 1.91624 2.15103 2.21586 1.91922 1.96147 1.82756 1.90471 1.95250 1.89807 2.14027 2.18081 1.96209 2.09537 2.14891 2.03875 1.87349 1.91933 1.92248 1.92824 1.92568 1.89480 -1.78838 0.14815 2.35290 -0.38819 1.77488 -2.41562 -0.15888 -2.14471 1.98165 0.05046 -3.08093 1.44139 -2.87211 -0.72527 -1.27050 0.85502 2.91237 1.82271 -0.17853 -2.34867 -1.32586 2.95608 0.78594 0.08978 -3.06250 -3.04521 0.08570 -0.07706 3.07041 3.05705 -0.07867 -3.12892 0.00663 0.01936 -3.12827 -3.09355 0.06617 0.04122 -3.08225 3.08781 0.98940 -1.09826 -0.04758 -2.14598 2.04955 3.12393 -0.00564 3.09489 -0.06544 -1.89181 0.19487 2.28811 0.14717 2.23385 -1.95608 2.33336 -1.86315 0.23010 -2.66227 1.61792 -0.48318 1.63206 -0.37093 -2.47204 -0.56760 -2.57060 1.61149 -1.57112 2.58001 0.41174 0.46288 -1.66917 2.44573 2.55773 0.42568 -1.74260 3.05271 0.89373 -1.20748 -1.14550 2.97871 0.87749 1.01184 -1.14714 3.03483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.002753 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007110e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 15 15 18 18 18 11 13 10 14 12 25 15 26 16 17 11 14 16 16 17 18 14 17 11 12 19 20 13 21 15 22 23 24 27 28 29 1.4583 1.4945 1.5046 1.389 1.4656 0.9904 1.4686 0.9905 1.2534 1.2506 1.4727 1.3942 1.4216 1.4068 1.46 1.4813 1.3027 1.4174 1.5639 1.5487 1.1001 1.0994 1.5404 1.1057 1.5442 1.1038 1.1074 1.1023 1.0989 1.1021 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 12 15 11 11 14 16 16 17 14 2 2 2 11 11 12 1 1 1 7 7 10 3 3 3 10 10 13 1 1 1 12 12 15 2 2 7 4 4 4 13 13 23 5 5 7 6 6 8 8 8 8 27 27 28 1 2 3 4 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 14 25 26 14 16 16 17 18 18 17 11 12 19 12 19 19 7 10 20 10 20 20 10 13 21 13 21 21 12 15 22 15 22 22 7 9 9 13 23 24 23 24 24 7 8 8 8 9 9 27 28 29 28 29 29 109.8266 108.6135 109.9506 109.5217 113.2633 125.7982 120.9373 125.2874 116.2186 118.4929 117.3082 105.9177 110.1153 107.2335 105.6497 114.4677 113.2131 113.9051 107.2477 107.4005 101.0717 110.5129 116.8195 109.8486 107.32 112.3078 104.3395 111.0671 111.6001 106.0962 110.8884 105.7036 113.718 109.4386 110.6027 109.7891 123.2485 126.9598 109.9669 112.3838 104.7122 109.1315 111.8649 108.7528 122.631 124.9493 112.4188 120.0554 123.125 116.811 107.3418 109.9681 110.1517 110.4826 110.3304 108.5658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 13 11 11 11 14 14 14 10 10 25 25 25 26 26 26 14 14 14 16 16 16 11 11 16 16 11 11 14 14 17 17 18 18 16 16 18 18 16 16 16 17 17 17 17 17 14 14 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 3 3 3 10 10 10 21 21 21 1 1 1 12 12 12 22 22 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 11 11 11 13 13 13 10 10 10 14 14 12 12 12 15 15 15 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 14 14 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 7 10 20 12 15 22 11 12 19 7 9 10 13 21 13 23 24 1 10 20 1 10 20 2 9 2 9 5 8 5 8 5 7 5 7 6 9 6 9 27 28 29 27 28 29 2 7 6 8 1 7 20 1 7 20 1 7 20 3 13 21 3 13 21 3 13 21 1 15 22 1 15 22 1 15 22 4 23 24 4 23 24 4 23 -102.5307 8.4196 134.7456 -22.1945 101.7384 -138.3581 -9.1563 -122.9337 113.4867 2.9263 -176.5219 82.6624 -164.4834 -41.4755 -72.7565 49.0289 166.9078 104.3993 -10.2593 -134.5973 -75.9762 169.3653 45.0273 5.1421 -175.4354 -174.5029 4.9197 -4.4449 175.8955 175.1529 -4.5067 -179.285 0.3652 1.1135 -179.2362 -177.2262 3.8112 2.367 -176.5956 176.9239 56.6925 -62.9235 -2.706 -122.9374 117.4466 179.0222 -0.3281 177.3139 -3.7583 -108.3309 11.2137 131.1496 8.4952 128.0398 -112.0243 133.7483 -106.707 13.2288 -152.5688 92.6618 -27.7129 93.4826 -21.2868 -141.6615 -32.5438 -147.3132 92.3121 -90.025 147.8267 23.5887 26.5147 -95.6336 140.1285 146.5316 24.3833 -99.8546 174.9096 51.2069 -69.1814 -65.6315 170.6659 50.2775 57.9757 -65.7269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.11279999999988 AuxInfo=1/0/N:18,15,13,12,10,11,17,14,16,9,8,7,4,3,6,5,1,2/CRV:7.3,8.3,9.3,10.2,15.1,16.1/rA:29OOOOO1O1NNN2CCCCC3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7s10;s3s10;s1s12;s2s7s9;s4s13;s5s7s8;s6s8s9;s8;s10;s11;s12;s13;s15;s15;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.420477 0.000000 3.234652 3.525016 0.000000 3.666142 4.407337 3.741482 0.000000 3.301174 4.608516 6.287292 6.071654 0.000000 6.209562 4.670773 7.912080 6.831533 4.643789 0.000000 2.412507 2.291891 4.520610 4.700463 2.319781 4.033899 0.000000 4.430176 4.064914 6.800685 6.046326 2.337427 2.307683 2.379226 0.000000 4.544794 2.356463 5.703980 5.282230 4.136329 2.323033 2.435631 2.454357 0.000000 2.406592 1.478708 2.414447 4.161930 4.423157 5.783951 2.352489 4.644347 3.577972 0.000000 1.418420 2.455326 3.381090 4.443610 3.002033 5.502313 1.490728 3.820953 3.674124 1.562049 0.000000 2.421551 2.435515 1.424043 2.910434 5.230259 6.547725 3.326458 5.491564 4.398397 1.547255 2.480391 0.000000 1.455009 3.393342 2.381843 2.416651 4.561674 6.631910 3.239422 5.226759 4.798270 2.457982 2.379718 1.546998 0.000000 3.373707 1.366250 4.540930 4.638709 3.593626 3.469495 1.423181 2.708528 1.309198 2.318229 2.411228 3.271622 3.694251 0.000000 2.414387 3.866525 3.630349 1.427687 4.694093 6.118326 3.552833 4.949964 4.617823 3.467432 3.308893 2.567448 1.537172 3.836450 0.000000 3.209431 3.648685 5.850726 5.530715 1.205361 3.628275 1.446036 1.417810 2.932683 3.780835 2.638490 4.653140 4.240523 2.490299 4.265526 0.000000 5.046559 3.640736 6.811635 5.989699 3.686292 1.201033 2.834516 1.466061 1.424101 4.643562 4.301697 5.460395 5.529937 2.353448 5.163660 2.569981 0.000000 5.541459 5.554176 8.175712 7.151352 2.803734 2.765638 3.746553 1.489383 3.810539 6.073555 5.091499 6.875140 6.428335 4.197322 6.022274 2.467834 2.530858 0.000000 3.223014 2.060826 2.512351 5.089864 5.117994 6.495970 3.165420 5.420006 4.264979 1.104818 2.277713 2.243589 3.326397 3.075406 4.495045 4.547673 5.382226 6.839344 0.000000 2.017673 3.290477 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85935 0.94697 0.89087 1.16035 1.13488 1.14433 0.31737 0.32164 0.29510 1.13239 0.85922 0.95608 0.89852 1.01308 1.16871 1.24509 0.17887 0.35101 0.39077 1.13229 0.85950 0.94168 0.91111 1.03895 1.14593 1.27942 0.28624 0.36613 0.48451 1.13229 0.85955 0.94385 0.89233 1.07445 1.18942 1.19809 0.28257 0.42559 0.42735 1.13244 0.85922 0.97382 0.83427 1.27855 1.06694 1.06962 0.41122 0.23032 0.33442 1.13245 0.85921 0.97648 0.82466 1.12866 1.23852 1.04583 0.25383 0.38379 0.32192 1.15924 0.83094 0.82599 0.72342 0.97662 0.98946 1.11214 0.17229 0.15686 0.36879 1.15928 0.83099 0.82664 0.72378 0.97276 0.99021 1.09718 0.16570 0.16281 0.34467 1.15966 0.83040 0.88004 0.72971 0.89413 1.10356 0.96323 -0.11068 0.29098 0.24388 1.17449 0.81383 0.75426 0.59147 0.83391 0.81327 0.89986 0.05214 0.10603 0.14810 1.17448 0.81405 0.75548 0.55144 0.77156 0.82634 0.93144 0.02322 0.07128 0.15987 1.17440 0.81405 0.74699 0.56914 0.74678 0.92669 0.89734 0.00062 0.15441 0.09965 1.17448 0.81391 0.75435 0.55099 0.85625 0.87906 0.81544 0.14504 0.09766 0.01610 1.17442 0.81430 0.79205 0.20480 0.85916 0.82318 0.83574 -0.01641 0.19126 0.13664 1.17439 0.81420 0.74825 0.60643 0.86421 0.94349 0.79502 0.12777 0.24314 0.06835 1.17441 0.81443 0.79231 0.10257 0.83958 0.86098 0.82286 0.10440 0.04928 0.11646 1.17445 0.81432 0.78999 0.21939 0.88031 0.82526 0.80658 0.08854 0.19448 0.14538 1.17424 0.81440 0.73423 0.70198 0.80267 0.91518 0.96892 0.11702 0.15708 0.20724 0.50793 0.19069 0.50703 0.19465 0.50316 0.20534 0.50854 0.21829 0.51553 0.25178 0.51437 0.25629 0.48733 0.15234 0.49099 0.15911 0.50198 0.23020 0.50953 0.24124 0.50578 0.23956 5.2271 -1.7733 -1.3167 5.6746 -93.3969 -115.7023 -105.1650 12.1969 8.0153 -15.7909 11.3578 -10.9476 -0.4103 12.1969 8.0153 -15.7909 44.2861 -27.5502 -13.0928 46.3250 -27.9628 13.2079 10.5584 -12.4069 13.6639 -0.9971 -3379.6101 -1049.8136 -824.8402 303.7025 187.5538 89.6465 -77.2423 -47.4600 -51.0180 -712.6197 -744.6726 -289.1905 -130.8144 19.2519 -5.4216 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 0 246.11279999999988 AuxInfo=1/0/N:18,15,13,12,10,11,17,14,16,9,8,7,4,3,6,5,1,2/CRV:7.3,8.3,9.3,10.2,15.1,16.1/rA:29OOOOO1O1NNN2CCCCC3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7s10;s3s10;s1s12;s2s7s9;s4s13;s5s7s8;s6s8s9;s8;s10;s11;s12;s13;s15;s15;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.332196 0.000000 3.120601 3.731739 0.000000 3.787248 4.243501 4.031289 0.000000 3.435924 4.619022 6.131229 6.679238 0.000000 6.199931 4.707504 8.184051 7.235887 4.709999 0.000000 2.456886 2.276925 4.530483 5.010745 2.348173 4.043811 0.000000 4.455868 4.055482 6.868124 6.589998 2.360172 2.350406 2.350645 0.000000 4.492898 2.368617 5.960260 5.471202 4.167715 2.347414 2.413499 2.451012 0.000000 2.434099 1.504560 2.467279 4.192426 4.390911 5.831235 2.345041 4.623018 3.604880 0.000000 1.458329 2.449489 3.242196 4.589435 2.963516 5.497180 1.472735 3.763911 3.651698 1.563868 0.000000 2.425450 2.502937 1.465561 3.064508 5.372197 6.862810 3.478042 5.728813 4.644687 1.548658 2.480054 0.000000 1.494529 3.226392 2.421711 2.467788 4.816894 6.728727 3.342874 5.391728 4.796843 2.439801 2.416363 1.540350 0.000000 3.332011 1.388968 4.731055 4.786918 3.602835 3.484311 1.394232 2.678761 1.302698 2.350953 2.394742 3.475855 3.685812 0.000000 2.502736 3.464415 3.748731 1.468608 5.220937 6.209721 3.693066 5.267951 4.499670 3.338174 3.349453 2.582739 1.544150 3.713094 0.000000 3.277872 3.619870 5.797295 6.042315 1.253446 3.657517 1.421636 1.406783 2.915422 3.734653 2.576691 4.817423 4.423707 2.450085 4.632265 0.000000 5.004647 3.637249 6.998546 6.364386 3.706040 1.250579 2.795056 1.459990 1.417418 4.641910 4.248778 5.716035 5.594707 2.323861 5.241541 2.546287 0.000000 5.584119 5.535618 8.205801 7.827848 2.795655 2.802021 3.709890 1.481306 3.802208 6.034356 5.018179 7.118774 6.643231 4.159492 6.477143 2.452469 2.527699 0.000000 3.298913 2.110599 2.592772 5.130469 4.907132 6.402964 3.037157 5.220896 4.188870 1.100090 2.254105 2.225207 3.372896 3.018159 4.395356 4.332219 5.237839 6.597142 0.000000 2.072282 3.322316 3.581891 5.565268 2.814619 6.089646 2.124241 4.139071 4.415534 2.281633 1.099410 3.228410 3.227444 3.217858 4.338624 2.818724 4.849956 5.219872 2.525959 0.000000 3.340621 2.559041 2.144936 2.666354 6.170447 6.944946 4.081732 6.167321 4.690500 2.202741 3.373018 1.105732 2.202117 3.710835 2.646744 5.455942 5.899936 7.602641 2.798952 4.220665 0.000000 2.084475 4.270603 2.421993 2.717529 5.502017 7.783145 4.316953 6.349185 5.896299 3.313877 3.228718 2.173193 1.103816 4.773772 2.191428 5.297180 6.650300 7.523602 4.086070 3.811185 2.804419 0.000000 2.677160 4.295289 4.557436 2.149836 5.054610 6.313079 3.990201 5.246399 4.932740 4.142223 3.762297 3.518423 2.175222 4.244250 1.107401 4.627392 5.403389 6.271721 5.217390 4.655854 3.728510 2.557875 0.000000 2.858095 2.788965 4.184234 2.047957 4.981734 5.239279 3.206936 4.574527 3.516295 3.130006 3.263480 2.796094 2.206187 2.906745 1.102299 4.167984 4.324914 5.848050 4.200228 4.345598 2.696588 3.115457 1.796181 0.000000 4.020706 3.950418 0.990403 4.558882 6.850852 8.591325 5.108991 7.435190 6.292044 2.840404 3.916124 2.029605 3.283937 5.119227 4.463106 6.436850 7.437447 8.818180 2.662784 4.221671 2.329972 3.342935 5.368498 4.776352 0.000000 4.073416 5.081824 4.221179 0.990466 7.133831 8.080253 5.667528 7.285712 6.363029 4.817163 5.089375 3.539290 2.754805 5.613788 2.027310 6.638004 7.188307 8.462313 5.720493 5.972153 3.284700 2.600625 2.366559 2.876013 4.804173 0.000000 6.421913 5.977470 8.947830 8.271483 3.866706 2.265070 4.440997 2.091019 3.927017 6.692238 5.841002 7.770242 7.346260 4.592851 7.008630 3.353174 2.516872 1.098934 7.261916 6.144134 8.130769 8.276978 6.824837 6.266424 9.512823 8.963092 0.000000 5.482910 6.012724 8.344397 7.739656 2.740079 3.575417 4.033550 2.126959 4.461625 6.367498 5.191340 7.284903 6.584697 4.672482 6.363091 2.715947 3.269344 1.102114 7.031390 5.389761 7.818647 7.365399 5.975526 5.867238 9.049556 8.275430 1.808294 0.000000 5.984747 5.973103 8.506251 8.591761 2.812325 3.542676 4.072581 2.129644 4.410172 6.338882 5.274088 7.544691 7.167269 4.650652 7.204289 2.763808 3.237886 1.102609 6.749976 5.256645 8.116643 8.016706 7.044408 6.623056 9.089857 9.210552 1.807033 1.790035 0.000000 0.7857548 0.2731737 0.2550151 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= 196 196 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7692 LenP2D= 25706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.67D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -963.547061057188 -963.018048252903 0.529012804286 -963.638879526193 -0.620831273290 -963.972535813438 -0.333656287246 -963.976140539936 -0.003604726498 -963.979962847553 -0.003822307617 -963.980346849909 -0.000384002356 -963.980490413781 -0.000143563872 -963.980508211392 -0.000017797611 -963.980510555076 -0.000002343684 -963.980448992732 0.000061562344 -963.980449299328 -0.000000306596 -963.980449284240 0.000000015088 -963.980449530994 -0.000000246754 -963.980449544491 -0.000000013496 -963.980449545064 -0.000000000573 -963.980449545215 -0.000000000151 -963.980449545245 -0.000000000031 -963.980449545 18 9.605003287076e+02 -5.139461679628e+03 1.774283107170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05649427e+00 -6.97655340e-01 -5.18044863e-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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001183910 -0.018890714 -0.011414822 -0.004204485 0.008980940 0.001268842 0.028721941 0.001184760 -0.007621414 0.012811698 0.012364294 0.021377528 -0.004986702 -0.062404223 -0.030269474 -0.057787347 0.028368361 0.036063631 -0.004806050 0.021710071 0.006597681 0.000139165 -0.004506069 -0.003519947 0.004660359 -0.000574444 -0.001798823 -0.001787199 0.007317824 -0.001142582 -0.016710997 -0.002938003 -0.007786266 -0.000761232 -0.005963697 0.001434252 -0.003205027 -0.005042361 0.008184663 -0.025718063 -0.017139052 -0.000550546 -0.007231419 -0.001542242 -0.002265103 0.011394661 0.064398956 0.026085654 0.059616650 -0.027341906 -0.035633792 -0.004099740 0.001689671 -0.001027121 0.002784898 -0.007220849 0.002879058 -0.001816430 0.008750857 0.004804321 -0.005179021 -0.005016561 -0.005140741 -0.000840619 0.008658446 0.007389821 -0.002741684 -0.002366807 -0.004023119 0.000696494 -0.003470043 -0.005849439 0.002861828 0.003081367 -0.001375260 0.005844147 -0.003116378 0.001822942 0.006538077 0.000310529 0.000306050 0.000463325 -0.000491998 0.000231305 0.004158863 0.001209273 0.000972701 0.064398956 0.017227784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -963.999604939879 -963.999745558525 -0.000140618646 -963.999669429919 0.000076128606 -963.999666700599 0.000002729320 -963.999670315866 -0.000003615267 -963.999670285154 0.000000030712 -963.999670374157 -0.000000089003 -963.999670381599 -0.000000007442 -963.999670381915 -0.000000000315 -963.999670381972 -0.000000000058 -963.999670381985 -0.000000000013 -963.999670382 11 9.599620428931e+02 -5.111970148293e+03 1.760695876826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.854807 -18.805667 -18.802601 -18.786984 -18.774573 -18.761536 -14.096378 -14.077341 -14.028174 -10.075039 -10.070216 -10.053191 -10.041192 -10.017498 -9.999816 -9.985123 -9.970590 -9.937685 -1.065550 -1.010181 -0.992276 -0.982333 -0.968276 -0.952968 -0.928792 -0.879449 -0.868345 -0.756374 -0.736471 -0.690719 -0.653991 -0.629140 -0.616362 -0.613650 -0.576861 -0.562733 -0.525908 -0.511855 -0.499795 -0.487558 -0.476876 -0.464484 -0.442475 -0.441405 -0.430149 -0.420902 -0.410918 -0.395221 -0.392447 -0.386325 -0.380371 -0.374656 -0.366170 -0.362782 -0.352821 -0.334948 -0.315371 -0.301645 -0.289260 -0.276825 -0.265205 -0.262388 -0.257525 -0.255729 -0.250289 -0.238795 -0.233785 -0.086604 -0.062084 -0.026910 -0.001995 0.015548 0.023396 0.041198 0.053476 0.065187 0.070889 0.076601 0.086465 0.091547 0.093690 0.097460 0.108993 0.115631 0.123777 0.135608 0.144636 0.149738 0.159957 0.165251 0.172639 0.176650 0.184231 0.196580 0.198877 0.214680 0.216391 0.225923 0.239872 0.248067 0.255401 0.267593 0.270933 0.280157 0.292525 0.301293 0.307099 0.314785 0.319621 0.322304 0.330134 0.333345 0.346246 0.358939 0.362345 0.370695 0.381518 0.387441 0.391818 0.414354 0.433544 0.438514 0.463334 0.473547 0.484686 0.490274 0.499183 0.517459 0.543107 0.574785 0.585300 0.588924 0.618184 0.633761 0.647284 0.648277 0.676815 0.698750 0.706647 0.724215 0.755851 0.760814 0.774157 0.779049 0.789613 0.797201 0.810621 0.818752 0.831313 0.838773 0.846835 0.855966 0.875968 0.892004 0.906102 0.933116 0.942951 0.962022 0.977223 0.981481 0.993614 1.020995 1.044658 1.053242 1.061506 1.079564 1.102195 1.113496 1.146970 1.167572 1.196172 1.227715 1.252145 1.301261 1.329129 1.373228 1.412226 1.501530 1.635568 1.643863 1.663963 1.670212 1.750787 1.793331 22.312624 22.367966 22.376575 22.412795 22.483709 22.514375 22.543110 22.580950 22.604963 31.431689 31.466691 31.505637 41.448389 41.482163 41.499196 41.519257 41.522202 41.527135 29.115337 29.116800 29.118025 29.119048 29.117181 29.117052 22.042455 22.045380 22.044431 15.956090 15.958738 15.958926 15.959501 15.956761 15.958572 15.957543 15.958848 15.957137 2.218785 2.352625 2.358069 2.537986 2.582702 2.552630 2.385816 2.216170 2.185796 1.916078 1.737533 1.734912 1.800218 1.844102 1.884056 1.748709 1.605028 1.525653 1.624234 1.566967 1.613156 1.680556 1.574305 1.387135 1.614807 1.572189 1.399319 1.617475 1.541750 2.231309 1.617693 2.045752 1.642355 2.031879 1.569371 1.591509 1.647609 2.189599 2.175896 2.141448 2.270910 2.188310 2.290431 2.360620 2.141530 2.081558 2.094993 2.338529 2.493135 2.231321 2.312204 2.230068 1.930804 1.897213 1.930006 1.921382 2.262256 1.840392 2.098962 1.912470 1.909382 1.735227 1.859683 1.856990 2.074019 2.032914 1.878002 1.756900 2.174270 1.919615 1.436797 1.150199 1.491009 1.670589 1.856364 1.788006 1.922972 1.885125 1.766533 1.815189 1.793423 1.757743 1.572688 2.187111 1.650583 2.274614 2.204805 1.932049 1.697420 1.913770 1.792111 1.524410 1.840831 2.322756 2.083599 1.997425 1.930838 2.465434 2.020266 2.256251 1.873002 1.784084 1.877696 2.146396 3.238682 2.438485 3.146461 2.634073 1.978490 2.227918 2.123075 2.017427 2.261630 2.291048 2.202168 2.463004 2.434842 2.199220 2.352360 2.435571 2.593063 2.698610 2.588094 2.598877 2.653298 2.732486 2.691798 2.760734 2.682394 2.980941 2.816728 2.779132 3.238607 2.819120 2.904897 2.852227 2.779203 2.844201 2.778410 2.859075 2.716534 2.876329 2.936644 2.842159 2.743073 2.870147 2.558814 2.800592 2.727360 2.871295 2.820261 3.002900 2.917423 3.072614 3.074248 3.117293 3.394168 3.918510 4.063761 3.706673 4.643143 5.104364 4.959304 5.172078 5.355411 5.224006 57.393161 57.405621 57.403480 57.402422 57.408421 57.396332 57.393343 57.391698 57.376337 80.075662 80.075998 80.069231 105.852387 105.848544 105.841701 105.843416 105.845027 105.844901 9.599620428931D+02 PT4314.900S 2017-10-19T19:27:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.203200 -0.193748 -0.445770 -0.425501 -0.190830 -0.165352 -0.315768 -0.274027 0.015085 -0.187359 -0.079171 -0.130066 -0.103292 0.184853 -0.385229 0.322713 0.061299 -0.592969 0.301384 0.298312 0.291501 0.273172 0.232691 0.229345 0.360330 0.349891 0.267820 0.249227 0.254660 0.00000 -18.76154 -14.09638 -14.07734 -14.02817 -10.07504 -10.07022 -10.05319 -10.04119 -10.01750 -9.99982 -9.98512 -9.97059 -9.93768 -1.06555 -1.01018 -0.99228 -0.98233 -0.96828 -0.95297 -0.92879 -0.87945 -0.86835 -0.75637 -0.73647 -0.69072 -0.65399 -0.62914 -0.61636 -0.61365 -0.57686 -0.56273 -0.52591 -0.51185 -0.49979 -0.48756 -0.47688 -0.46448 -0.44248 -0.44140 -0.43015 -0.42090 -0.41092 -0.39522 -0.39245 -0.38632 -0.38037 -0.37466 -0.36617 -0.36278 -0.35282 -0.33495 -0.31537 -0.30164 -0.28926 -0.27682 -0.26520 -0.26239 -0.25752 -0.25573 -0.25029 -0.23879 -0.23378 -0.08660 -0.06208 -0.02691 -0.00199 0.01555 0.02340 0.04120 0.05348 0.06519 0.07089 0.07660 0.08646 0.09155 0.09369 0.09746 0.10899 0.11563 0.12378 0.13561 0.14464 0.14974 0.15996 0.16525 0.17264 0.17665 0.18423 0.19658 0.19888 0.21468 0.21639 0.22592 0.23987 0.24807 0.25540 0.26759 0.27093 0.28016 0.29253 0.30129 0.30710 0.31478 0.31962 0.32230 0.33013 0.33334 0.34625 0.35894 0.36234 0.37069 0.38152 0.38744 0.39182 0.41435 0.43354 0.43851 0.46333 0.47355 0.48469 0.49027 0.49918 0.51746 0.54311 0.57479 0.58530 0.58892 0.61818 0.63376 0.64728 0.64828 0.67681 0.69875 0.70665 0.72421 0.75585 0.76081 0.77416 0.77905 0.78961 0.79720 0.81062 0.81875 0.83131 0.83877 0.84684 0.85597 0.87597 0.89200 0.90610 0.93312 0.94295 0.96202 0.97722 0.98148 0.99361 1.02100 1.04466 1.05324 1.06151 1.07956 1.10219 1.11350 1.14697 1.16757 1.19617 1.22772 1.25214 1.30126 1.32913 1.37323 1.41223 1.50153 1.63557 1.64386 1.66396 1.67021 1.75079 1.79333 22.31262 22.36797 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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 1.13245 0.85925 0.95333 0.91019 1.12988 1.11589 1.15128 0.31501 0.33082 0.32159 1.13244 0.85918 0.95729 0.91248 0.99849 1.19618 1.20919 0.19397 0.38109 0.37675 1.13236 0.85943 0.94621 0.92414 1.10994 1.11560 1.20987 0.35647 0.35643 0.42856 1.13237 0.85948 0.94828 0.90817 1.05569 1.15162 1.22443 0.28974 0.39455 0.46383 1.13254 0.85915 0.97671 0.85887 1.29368 1.03630 1.04663 0.43009 0.26775 0.32755 1.13254 0.85914 0.97954 0.84917 1.11347 1.19900 1.06058 0.27060 0.39724 0.34125 1.15917 0.83097 0.82841 0.68926 0.97826 1.02225 1.10751 0.14338 0.18322 0.33218 1.15926 0.83099 0.82764 0.71451 0.97325 1.02051 1.07430 0.14559 0.20861 0.30091 1.15967 0.83037 0.88283 0.73159 0.89461 1.08174 0.98431 -0.12834 0.28156 0.24803 1.17451 0.81385 0.75256 0.59043 0.83999 0.84144 0.85551 0.02155 0.12616 0.16991 1.17448 0.81404 0.75351 0.56111 0.76958 0.82123 0.93696 0.01768 0.06108 0.16183 1.17443 0.81406 0.74555 0.57573 0.77542 0.93074 0.85032 0.04735 0.16472 0.05205 1.17450 0.81391 0.75329 0.55889 0.83256 0.87441 0.83302 0.14353 0.10692 0.00538 1.17439 0.81428 0.79182 0.19172 0.86020 0.82684 0.83965 -0.02463 0.18753 0.14335 1.17441 0.81421 0.74429 0.62787 0.81722 0.96590 0.80531 0.10064 0.25532 0.07804 1.17443 0.81444 0.79251 0.10772 0.83799 0.84634 0.82564 0.10193 0.06355 0.10595 1.17450 0.81432 0.79006 0.22987 0.87548 0.80987 0.80172 0.08742 0.19807 0.15675 1.17424 0.81437 0.73646 0.70217 0.79040 0.92497 0.97704 0.10466 0.16093 0.20331 0.51207 0.19765 0.50969 0.19258 0.50765 0.20584 0.51195 0.21577 0.51259 0.25376 0.51607 0.24110 0.48595 0.15964 0.48791 0.16527 0.50307 0.22373 0.50806 0.23843 0.50836 0.24086 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 O O O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.219682 -0.217058 -0.438997 -0.428178 -0.229255 -0.202537 -0.274627 -0.255565 0.033609 -0.185917 -0.071518 -0.130369 -0.096395 0.194856 -0.383228 0.329487 0.061928 -0.588555 0.290277 0.297732 0.286513 0.272281 0.233650 0.242826 0.354406 0.346818 0.273198 0.253517 0.250783 0.00000 1.97583411e+00 -4.06238097e-01 -9.50255805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0221 -1.0326 -2.4153 5.6675 -95.8907 -114.3917 -108.3326 11.5011 5.9223 -20.3113 10.3143 -8.1867 -2.1276 11.5011 5.9223 -20.3113 54.5818 -11.0461 -28.8258 39.2568 -26.1904 -22.3040 15.3743 -7.6867 3.9913 -11.6720 -3662.2281 -884.5003 -961.0959 291.9504 85.9605 79.4370 -128.3747 -120.7924 -122.5105 -744.1349 -820.9194 -286.9153 -205.6281 -8.0079 -7.5121 0 -963.9996704 6.689E-9 1.698E-5 7.6684436,-6.0866087,-1.5818349,8.5507888,4.4030661,-15.1009406 C01 [X(C9H11N3O6)] 1.9758341 -0.4062381 -0.9502558 @ 0.000028609 0.000002809 -0.000022650 -0.000026917 0.000032414 -0.000007651 0.000032029 -0.000020879 0.000024369 0.000009311 0.000004693 -0.000014320 0.000009285 -0.000039557 -0.000007636 -0.000017163 0.000010598 0.000008559 0.000021790 0.000020247 0.000012664 0.000009110 -0.000018643 -0.000002124 -0.000038016 -0.000006435 -0.000000087 0.000013970 -0.000000815 -0.000007382 -0.000000799 -0.000020072 0.000005136 -0.000036303 0.000014988 0.000000036 -0.000005610 -0.000004801 -0.000015718 0.000021516 -0.000031772 0.000012677 0.000011853 0.000010284 0.000007597 -0.000051452 0.000036952 0.000004809 0.000049629 0.000016347 -0.000006978 -0.000003095 -0.000000523 -0.000008449 -0.000005731 0.000001188 -0.000006658 -0.000006591 -0.000013162 0.000005574 0.000004672 0.000000989 -0.000001019 -0.000004219 0.000003468 0.000003766 0.000005713 0.000006028 -0.000000424 -0.000001160 0.000003696 0.000007699 -0.000021159 0.000015319 -0.000024472 -0.000008216 0.000014812 0.000008844 0.000003333 -0.000013712 0.000011280 -0.000004213 -0.000009663 0.000008695 0.000009824 -0.000014800 0.000003862 246.11279999999988 AuxInfo=1/0/N:18,15,13,12,10,11,17,14,16,9,8,7,4,3,6,5,1,2/CRV:7.3,8.3,9.3,10.2,15.1,16.1/rA:29OOOOO1O1NNN2CCCCC3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7s10;s3s10;s1s12;s2s7s9;s4s13;s5s7s8;s6s8s9;s8;s10;s11;s12;s13;s15;s15;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000191807 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H11N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.11279999999988 0 1 AuxInfo=1/0/N:18,15,13,12,10,11,17,14,16,9,8,7,4,3,6,5,1,2/CRV:7.3,8.3,9.3,10.2,15.1,16.1/rA:29OOOOO1O1NNN2CCCCC3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7s10;s3s10;s1s12;s2s7s9;s4s13;s5s7s8;s6s8s9;s8;s10;s11;s12;s13;s15;s15;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30366.inp" -scrdir="/scratch/" chk=000191807-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 000191807 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000190 0.000048 0.088629 0.026433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.816428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.3125810388 202 476 202 67 67 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 29 29 29 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 0 246.11279999999988 AuxInfo=1/0/N:18,15,13,12,10,11,17,14,16,9,8,7,4,3,6,5,1,2/CRV:7.3,8.3,9.3,10.2,15.1,16.1/rA:29OOOOO1O1NNN2CCCCC3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7s10;s3s10;s1s12;s2s7s9;s4s13;s5s7s8;s6s8s9;s8;s10;s11;s12;s13;s15;s15;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.332196 0.000000 3.120601 3.731739 0.000000 3.787248 4.243501 4.031289 0.000000 3.435924 4.619021 6.131229 6.679238 0.000000 6.199931 4.707504 8.184051 7.235887 4.709998 0.000000 2.456886 2.276925 4.530483 5.010745 2.348173 4.043811 0.000000 4.455868 4.055482 6.868125 6.589998 2.360172 2.350406 2.350645 0.000000 4.492897 2.368617 5.960259 5.471201 4.167714 2.347414 2.413498 2.451011 0.000000 2.434100 1.504559 2.467279 4.192426 4.390910 5.831235 2.345041 4.623018 3.604880 0.000000 1.458328 2.449489 3.242196 4.589435 2.963516 5.497180 1.472735 3.763911 3.651697 1.563869 0.000000 2.425451 2.502937 1.465561 3.064507 5.372196 6.862810 3.478042 5.728814 4.644687 1.548658 2.480054 0.000000 1.494528 3.226392 2.421712 2.467789 4.816893 6.728727 3.342874 5.391729 4.796843 2.439801 2.416363 1.540350 0.000000 3.332012 1.388968 4.731055 4.786918 3.602835 3.484310 1.394232 2.678761 1.302697 2.350953 2.394743 3.475856 3.685812 0.000000 2.502736 3.464414 3.748732 1.468608 5.220936 6.209720 3.693066 5.267951 4.499669 3.338173 3.349452 2.582738 1.544151 3.713094 0.000000 3.277872 3.619870 5.797295 6.042315 1.253445 3.657517 1.421637 1.406783 2.915422 3.734654 2.576691 4.817424 4.423707 2.450086 4.632265 0.000000 5.004647 3.637249 6.998546 6.364386 3.706040 1.250579 2.795056 1.459989 1.417418 4.641910 4.248778 5.716035 5.594707 2.323861 5.241540 2.546287 0.000000 5.584119 5.535618 8.205801 7.827848 2.795656 2.802021 3.709891 1.481306 3.802208 6.034356 5.018179 7.118774 6.643231 4.159492 6.477144 2.452469 2.527699 0.000000 3.298913 2.110599 2.592772 5.130469 4.907132 6.402964 3.037157 5.220896 4.188870 1.100090 2.254105 2.225207 3.372896 3.018160 4.395356 4.332220 5.237839 6.597143 0.000000 2.072283 3.322316 3.581892 5.565269 2.814618 6.089646 2.124241 4.139071 4.415534 2.281633 1.099410 3.228410 3.227444 3.217859 4.338624 2.818724 4.849956 5.219871 2.525960 0.000000 3.340621 2.559040 2.144937 2.666354 6.170446 6.944946 4.081731 6.167320 4.690499 2.202741 3.373018 1.105732 2.202117 3.710835 2.646744 5.455942 5.899935 7.602641 2.798951 4.220666 0.000000 2.084475 4.270602 2.421994 2.717530 5.502017 7.783146 4.316953 6.349186 5.896299 3.313877 3.228718 2.173193 1.103816 4.773772 2.191428 5.297180 6.650300 7.523602 4.086070 3.811186 2.804420 0.000000 2.677160 4.295289 4.557437 2.149836 5.054610 6.313079 3.990201 5.246399 4.932740 4.142223 3.762297 3.518423 2.175222 4.244251 1.107401 4.627392 5.403389 6.271721 5.217391 4.655855 3.728511 2.557875 0.000000 2.858095 2.788964 4.184235 2.047957 4.981734 5.239279 3.206935 4.574527 3.516294 3.130005 3.263480 2.796094 2.206188 2.906745 1.102299 4.167984 4.324914 5.848050 4.200229 4.345599 2.696587 3.115457 1.796181 0.000000 4.020705 3.950417 0.990403 4.558882 6.850851 8.591325 5.108990 7.435190 6.292043 2.840403 3.916124 2.029605 3.283937 5.119226 4.463106 6.436850 7.437446 8.818180 2.662783 4.221671 2.329972 3.342935 5.368498 4.776352 0.000000 4.073416 5.081823 4.221179 0.990466 7.133831 8.080253 5.667528 7.285712 6.363029 4.817163 5.089375 3.539290 2.754806 5.613788 2.027311 6.638004 7.188307 8.462314 5.720493 5.972153 3.284700 2.600625 2.366559 2.876014 4.804172 0.000000 6.421914 5.977471 8.947830 8.271484 3.866706 2.265071 4.440997 2.091019 3.927017 6.692239 5.841003 7.770242 7.346261 4.592851 7.008630 3.353174 2.516872 1.098934 7.261916 6.144134 8.130769 8.276978 6.824837 6.266424 9.512823 8.963093 0.000000 5.482910 6.012724 8.344397 7.739656 2.740079 3.575417 4.033550 2.126960 4.461625 6.367497 5.191340 7.284903 6.584697 4.672482 6.363091 2.715946 3.269344 1.102114 7.031390 5.389760 7.818647 7.365399 5.975526 5.867238 9.049555 8.275431 1.808294 0.000000 5.984747 5.973103 8.506251 8.591761 2.812326 3.542676 4.072581 2.129643 4.410171 6.338882 5.274088 7.544691 7.167269 4.650652 7.204289 2.763808 3.237886 1.102608 6.749976 5.256645 8.116643 8.016707 7.044408 6.623056 9.089857 9.210552 1.807032 1.790035 0.000000 C9H11N3O6 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 0 246.11279999999988 AuxInfo=1/0/N:18,15,13,12,10,11,17,14,16,9,8,7,4,3,6,5,1,2/CRV:7.3,8.3,9.3,10.2,15.1,16.1/rA:29OOOOO1O1NNN2CCCCC3CC3C3CHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7s10;s3s10;s1s12;s2s7s9;s4s13;s5s7s8;s6s8s9;s8;s10;s11;s12;s13;s15;s15;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7857549 0.2731737 0.2550151 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= 8515 NPrTT= 44367 LenC2= 7692 LenP2D= 25706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.67D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -963.555608393213 -962.599903980614 0.955704412599 -963.356907664967 -0.757003684352 -963.956542899012 -0.599635234046 -963.979930717467 -0.023387818454 -963.996529387167 -0.016598669700 -963.999372135553 -0.002842748386 -963.999667775712 -0.000295640159 -963.999725843880 -0.000058068168 -963.999731029548 -0.000005185668 -963.999724091475 0.000006938073 -963.999724184669 -0.000000093194 -963.999724543442 -0.000000358773 -963.999724639911 -0.000000096469 -963.999724687097 -0.000000047185 -963.999724689753 -0.000000002656 -963.999724689972 -0.000000000219 -963.999724690028 -0.000000000056 -963.999724690036 -0.000000000008 -963.999724690 19 9.599618112348e+02 -5.111969688043e+03 1.760695571079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388101. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 2.46D+02 7.32D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 1.13D+02 2.10D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 5.68D-01 6.38D-02. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 4.84D-04 2.68D-03. 74 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 1.74D-07 4.76D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 1.49D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 2.54D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.205 -12.539 124.557 -10.454 -7.710 100.367 287.371 -50.231 269.329 -21.320 -35.286 166.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1917.400S 2017-10-19T19:35:26.000+02:00 -18.85481 -18.80566 -18.80260 -18.78701 -18.77458 -18.76153 -14.09638 -14.07735 -14.02817 -10.07504 -10.07023 -10.05319 -10.04119 -10.01750 -9.99982 -9.98513 -9.97059 -9.93769 -1.06555 -1.01019 -0.99228 -0.98233 -0.96828 -0.95298 -0.92879 -0.87945 -0.86835 -0.75638 -0.73647 -0.69072 -0.65399 -0.62914 -0.61636 -0.61365 -0.57686 -0.56273 -0.52591 -0.51186 -0.49980 -0.48756 -0.47688 -0.46449 -0.44248 -0.44141 -0.43016 -0.42091 -0.41092 -0.39523 -0.39245 -0.38632 -0.38037 -0.37466 -0.36617 -0.36278 -0.35282 -0.33495 -0.31538 -0.30165 -0.28926 -0.27682 -0.26521 -0.26239 -0.25753 -0.25573 -0.25029 -0.23880 -0.23378 -0.08660 -0.06209 -0.02691 -0.00200 0.01554 0.02339 0.04119 0.05348 0.06516 0.07087 0.07660 0.08646 0.09154 0.09370 0.09747 0.10899 0.11563 0.12377 0.13561 0.14463 0.14973 0.15993 0.16522 0.17262 0.17663 0.18420 0.19656 0.19884 0.21467 0.21638 0.22585 0.23987 0.24805 0.25537 0.26761 0.27091 0.28014 0.29251 0.30128 0.30706 0.31472 0.31958 0.32225 0.33010 0.33335 0.34625 0.35894 0.36235 0.37069 0.38151 0.38744 0.39185 0.41437 0.43357 0.43852 0.46334 0.47353 0.48466 0.49025 0.49919 0.51744 0.54310 0.57480 0.58527 0.58893 0.61818 0.63375 0.64728 0.64831 0.67681 0.69874 0.70664 0.72422 0.75587 0.76080 0.77417 0.77903 0.78961 0.79720 0.81058 0.81874 0.83131 0.83877 0.84682 0.85598 0.87597 0.89199 0.90611 0.93310 0.94294 0.96198 0.97721 0.98148 0.99358 1.02099 1.04465 1.05323 1.06150 1.07959 1.10217 1.11348 1.14696 1.16757 1.19616 1.22771 1.25211 1.30128 1.32910 1.37310 1.41219 1.50153 1.63556 1.64386 1.66398 1.67021 1.75082 1.79335 22.31262 22.36796 22.37657 22.41279 22.48371 22.51437 22.54311 22.58094 22.60496 31.43169 31.46669 31.50563 41.44837 41.48216 41.49920 41.51926 41.52220 41.52713 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 O O O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.219729 -0.217090 -0.439055 -0.428168 -0.229170 -0.202565 -0.274583 -0.255438 0.033778 -0.186062 -0.071251 -0.130288 -0.096581 0.194785 -0.383152 0.329168 0.061824 -0.588606 0.290344 0.297752 0.286513 0.272313 0.233638 0.242827 0.354406 0.346839 0.273221 0.253532 0.250800 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 O O O O O O N N N C C C C C C C C C -0.219729 -0.217090 -0.084649 -0.081330 -0.229170 -0.202565 -0.274583 -0.255438 0.033778 0.104282 0.226500 0.156225 0.175732 0.194785 0.093313 0.329168 0.061824 0.188947 0.00000 1.92247318e+00 -1.09177994e+00 -2.90401183e-01 1.77205174e+02 -1.25385116e+01 1.24556991e+02 -1.04540968e+01 -7.70966848e+00 1.00366615e+02 -0.0005 -0.0004 -0.0002 2.5574 8.5228 12.4469 31.9588 47.7334 67.0355 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8602 47.6626 67.0209 79.3405 83.6435 103.4706 137.7773 163.4782 195.1713 206.9533 244.7612 275.2197 283.4324 293.1603 308.2966 326.0190 346.3763 393.6417 400.4116 433.5935 464.6855 502.4037 522.6416 585.8134 626.2263 662.1543 683.0402 708.0248 725.7600 738.8926 744.0399 821.9351 824.1177 852.3546 882.0516 913.6051 939.3476 958.7899 978.1401 985.6566 1007.2213 1031.4599 1033.1859 1047.8461 1072.6611 1110.9118 1130.4919 1145.0573 1181.3007 1194.1856 1213.4282 1222.5780 1222.6430 1254.1662 1278.7794 1295.2273 1296.4270 1309.6088 1320.1216 1340.3370 1369.7495 1374.6619 1394.1531 1427.5838 1473.0848 1475.2007 1477.2766 1618.9846 1624.6798 1679.1423 3002.0197 3013.0628 3039.4313 3055.7132 3091.0391 3093.4558 3105.0831 3106.1874 3146.0796 3568.0447 3568.9309 6.2396 6.8847 1.0646 5.6178 5.3466 4.0455 7.2376 5.8291 6.5039 4.6797 2.7575 3.6444 3.1578 3.2977 1.2120 3.3930 2.4112 8.5880 8.0234 7.0029 5.4726 6.4412 7.7708 8.4832 11.4553 11.7372 7.1774 9.7515 6.2446 7.8562 10.5434 3.9023 4.5774 2.5931 3.5393 3.8554 5.5143 3.6737 4.9708 3.4304 4.3129 3.9540 4.4944 1.8501 1.6361 7.0191 1.3067 1.2263 1.9066 1.5487 8.5924 1.8279 1.9593 1.3790 1.2525 1.5021 1.6245 2.0659 1.6526 1.2841 2.3171 1.2362 1.5601 1.2121 1.0855 1.0590 1.0459 11.8735 12.4734 11.0710 1.0638 1.0335 1.0864 1.0880 1.0898 1.1003 1.1024 1.0898 1.1016 1.0666 1.0668 0.0037 0.0092 0.0028 0.0208 0.0220 0.0255 0.0809 0.0918 0.1460 0.1181 0.0973 0.1626 0.1495 0.1670 0.0679 0.2125 0.1704 0.7841 0.7579 0.7757 0.6963 0.9579 1.2506 1.7153 2.6468 3.0320 1.9729 2.8802 1.9379 2.5271 3.4389 1.5532 1.8317 1.1100 1.6224 1.8960 2.8668 1.9898 2.8021 1.9636 2.5779 2.4785 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