Gaussian 09 GINC-KIMIK2020 CBGUSER 000053034 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.1708999999998 0 1 AuxInfo=1/0/N:22,10,11,12,13,17,18,16,20,21,8,9,15,14,19,6,7,3,2,4,5,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s8;s9s10;s9s11;s2s8;s1;s14;s15s16;s15;s1s7;s18s19;s3s6;s21;s10;s11;s12;s13;s16;s17;s6;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8321.inp" -scrdir="/scratch/" chk=000053034.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 000053034 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 18 18 19 20 21 22 22 22 15 19 14 21 7 7 9 21 29 19 10 11 14 12 13 12 23 13 24 25 26 16 17 18 17 27 28 20 30 20 31 22 32 33 34 1.3486 1.3586 1.2404 1.2269 1.2658 1.2658 1.395 1.4013 1.018 1.3962 1.3948 1.3949 1.4544 1.395 1.395 1.3948 1.0858 1.395 1.087 1.0871 1.081 1.504 1.4337 1.3636 1.3417 1.0838 1.0871 1.4153 1.0812 1.3756 1.0809 1.5082 1.0935 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 9 21 4 4 5 10 10 11 6 6 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 8 1 1 17 14 14 17 15 15 16 15 15 20 1 1 7 18 18 19 3 3 6 21 21 21 32 32 33 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 19 21 29 29 5 19 19 11 14 14 12 13 13 12 23 23 13 24 24 10 25 25 11 26 26 8 16 16 17 18 18 17 27 27 16 28 28 20 30 30 7 20 20 19 31 31 6 22 22 32 33 34 33 34 34 105.917 128.1296 115.2527 116.6177 120.6438 119.6898 119.6664 120.0051 120.0088 119.9861 119.9802 120.0226 119.9972 119.9991 122.4526 117.5112 119.9997 121.0273 118.9724 120.0043 120.7557 119.2383 119.9946 124.2472 115.7582 120.8284 120.555 118.6029 121.4052 111.9303 126.6646 120.5011 118.9715 120.4573 123.498 116.5119 119.9893 105.4627 127.3801 127.1572 115.5207 110.5635 133.9158 106.1265 127.2443 126.6292 127.4393 120.7895 111.7709 109.7286 109.8198 109.8478 108.9936 109.5437 108.8872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 21 21 29 29 9 9 29 29 4 4 5 5 11 11 14 14 10 10 14 14 10 10 11 11 6 6 13 13 6 6 12 12 8 8 23 23 8 8 24 24 2 2 8 8 1 1 18 18 1 1 17 17 14 14 27 27 15 15 30 30 1 1 7 7 3 3 3 6 6 6 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 15 15 19 19 9 9 9 9 21 21 21 21 19 19 19 19 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 22 17 18 7 20 12 13 12 13 3 22 3 22 1 20 1 20 12 23 12 23 13 24 13 24 2 16 2 16 10 25 10 25 11 26 11 26 9 25 9 25 9 26 9 26 17 27 17 27 16 28 16 28 20 30 20 30 15 28 15 28 19 31 19 31 18 31 18 31 32 33 34 32 33 34 179.9768 0.0035 179.9849 0.001 179.996 -0.0499 0.0288 179.9829 0.1876 179.9935 -179.8457 -0.0397 -179.9761 0.0028 -0.0171 179.9619 -0.0023 -177.7298 -179.9512 2.3214 0.0046 -179.7175 179.9534 0.2313 -151.3423 29.9997 28.7088 -149.9492 179.9587 -0.5219 0.0046 179.524 -179.9565 -0.0249 -0.0023 179.9292 -0.0023 -179.5289 177.8356 -1.6911 -0.0023 -179.9394 179.7255 -0.2116 -0.1391 -177.1076 178.5227 1.5542 -1.7773 177.8929 178.1917 -2.1381 -0.0065 179.9868 -179.978 0.0152 -179.0359 1.3049 -2.1126 178.2281 0.0067 -179.9938 -179.9865 0.0129 -0.0049 179.9956 -179.9846 0.0159 117.9965 -1.7906 -121.5208 -61.8242 178.3888 58.6586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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= 9313 LenP2D= 29636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.31D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00638 0.00726 0.01547 0.01642 0.01675 0.01719 0.01740 0.01757 0.01831 0.01918 0.02033 0.02034 0.02105 0.02140 0.02146 0.02153 0.02155 0.02156 0.02159 0.02163 0.02229 0.02249 0.02261 0.02307 0.02430 0.02856 0.04434 0.07135 0.07441 0.09831 0.13357 0.15548 0.15952 0.16000 0.16000 0.16000 0.16001 0.16002 0.16017 0.16024 0.16099 0.16140 0.19772 0.21793 0.22002 0.22033 0.22907 0.23200 0.23289 0.24118 0.24280 0.24962 0.24988 0.25000 0.25014 0.25051 0.25302 0.26309 0.28472 0.31475 0.31666 0.34384 0.34408 0.34480 0.35014 0.35158 0.35173 0.35207 0.35321 0.35559 0.35877 0.35889 0.36386 0.37893 0.38066 0.40681 0.41832 0.42323 0.42969 0.44687 0.45611 0.45833 0.46159 0.46441 0.46620 0.46761 0.47755 0.50601 0.52359 0.54050 0.57128 0.76867 0.77270 0.85354 0.90979 RFO step: Lambda=-1.28187720D-06. 1 2 3 0.00196583 0.00000629 0.00000000 0.00000431 0.00000321 0.00000321 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.68096 2.63625 2.41542 2.38460 2.45576 2.44299 2.67687 2.65747 1.93437 2.71269 2.69111 2.68975 2.82196 2.69033 2.69382 2.65197 2.06696 2.65081 2.06913 2.07398 2.06121 2.81864 2.71558 2.65622 2.59168 2.06680 2.07458 2.70240 2.05629 2.63242 2.05334 2.88715 2.09000 2.07697 2.08967 1.84742 2.25107 2.01291 2.01920 2.18665 2.02359 2.07295 2.06063 2.16111 2.06144 2.04928 2.15057 2.08334 2.10572 2.11537 2.06209 2.12966 2.05352 2.10001 2.10538 2.09168 2.08613 2.08165 2.08354 2.11799 2.10891 2.09223 2.08205 2.06892 1.90024 2.31402 2.09475 2.10193 2.08650 2.18520 2.03961 2.05837 1.88270 2.18639 2.21410 2.05860 1.94465 2.27993 1.84977 2.24081 2.19261 2.15465 2.14825 1.98029 1.94074 1.89501 1.94542 1.89608 1.88713 1.89849 3.14104 -0.00002 3.14065 -0.00008 3.13806 -0.00255 -0.00136 3.14122 -0.00011 -3.13961 3.13931 -0.00020 3.13876 -0.00389 -0.00241 3.13813 -0.00130 -3.14108 3.13886 -0.00092 0.00088 -3.14133 -3.13936 0.00161 -3.13169 0.00953 0.00847 -3.13350 -3.13947 0.00185 0.00118 -3.14069 3.13900 -0.00182 -0.00159 3.14078 0.00029 -3.14103 3.14012 -0.00120 0.00056 3.14136 -3.14040 0.00041 0.00449 -3.13625 -3.13673 0.00571 -0.00103 3.14056 3.13987 -0.00172 0.00010 3.14147 -3.14085 0.00052 -3.14102 0.00057 -0.00026 3.14132 -0.00015 3.14155 -3.14151 0.00018 0.00014 -3.14155 -3.14045 0.00104 2.04275 -0.04237 -2.13330 -1.10092 3.09715 1.00622 -0.00018 0.00029 0.00014 0.00019 0.00010 0.00005 -0.00005 -0.00004 0.00000 -0.00001 0.00007 0.00001 0.00007 0.00009 0.00002 -0.00008 -0.00001 -0.00008 0.00001 0.00000 0.00001 -0.00010 -0.00004 0.00010 0.00005 -0.00002 0.00000 -0.00006 -0.00001 -0.00004 0.00000 -0.00007 0.00001 -0.00001 -0.00003 0.00003 -0.00008 0.00002 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00012 -0.00012 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00009 0.00012 -0.00006 0.00000 0.00006 0.00004 0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00005 0.00001 -0.00004 0.00003 0.00004 -0.00010 0.00006 0.00006 0.00001 -0.00007 -0.00008 0.00001 0.00007 0.00004 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00008 -0.00009 0.00009 -0.00007 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00009 0.00007 0.00007 0.00007 0.00077 -0.00031 0.00002 -0.00001 -0.00005 -0.00022 -0.00011 -0.00020 0.00000 -0.00013 -0.00004 -0.00001 -0.00020 -0.00014 -0.00006 -0.00001 -0.00008 -0.00009 -0.00001 -0.00002 0.00000 -0.00001 -0.00007 -0.00034 -0.00003 -0.00007 0.00000 0.00007 -0.00002 -0.00013 -0.00002 -0.00013 -0.00001 -0.00003 -0.00002 0.00008 -0.00025 0.00006 0.00019 -0.00020 0.00013 0.00006 0.00005 -0.00001 -0.00004 0.00023 -0.00032 0.00009 -0.00001 0.00012 -0.00012 -0.00008 -0.00007 0.00015 -0.00007 0.00001 0.00007 0.00002 0.00009 -0.00011 -0.00013 -0.00017 0.00024 -0.00013 -0.00034 0.00048 0.00004 0.00011 -0.00015 -0.00001 0.00021 -0.00020 0.00025 -0.00028 0.00004 0.00000 0.00004 -0.00003 -0.00002 0.00011 -0.00008 -0.00006 -0.00008 0.00014 0.00016 0.00002 -0.00005 -0.00002 -0.00007 -0.00004 0.00002 -0.00007 -0.00008 0.00001 0.00017 0.00016 0.00000 -0.00001 0.00088 -0.00102 0.00105 -0.00084 -0.00073 -0.00084 0.00041 0.00030 0.00033 0.00021 0.00028 0.00015 -0.00021 0.00002 -0.00016 0.00007 -0.00068 0.00080 -0.00074 0.00075 0.00014 0.00004 0.00015 0.00004 -0.00002 -0.00012 -0.00003 -0.00013 -0.00030 -0.00020 -0.00019 -0.00008 0.00006 0.00017 -0.00018 -0.00007 0.00092 0.00148 -0.00055 0.00001 -0.00002 -0.00004 0.00009 0.00007 0.00010 0.00000 0.00000 -0.00010 0.00024 0.00026 -0.00032 -0.00029 -0.00009 -0.00007 0.00001 0.00003 0.00005 0.00003 0.00016 0.00014 -0.00018 -0.00026 -0.00019 0.00171 0.00163 0.00170 -0.00142 0.00119 0.00023 0.00035 0.00032 0.00048 0.00017 0.00029 -0.00001 0.00027 0.00021 0.00005 0.00056 0.00055 0.00023 -0.00021 0.00016 -0.00006 0.00004 0.00003 0.00001 -0.00051 -0.00009 0.00084 0.00019 0.00009 -0.00001 -0.00043 0.00003 0.00017 0.00005 -0.00008 0.00002 0.00003 -0.00003 -0.00026 0.00028 -0.00018 -0.00010 0.00045 -0.00030 -0.00015 -0.00014 0.00059 -0.00045 -0.00073 0.00086 -0.00013 -0.00008 -0.00043 0.00051 0.00040 -0.00040 0.00000 0.00019 -0.00021 0.00002 -0.00024 -0.00096 0.00120 -0.00004 0.00031 -0.00027 0.00012 0.00069 -0.00081 -0.00005 -0.00005 0.00011 0.00022 -0.00020 -0.00003 -0.00049 0.00027 0.00022 0.00012 -0.00024 0.00012 0.00030 -0.00005 -0.00025 -0.00018 0.00012 0.00008 -0.00016 -0.00005 -0.00005 -0.00001 0.00011 0.00017 0.00005 0.00008 0.00018 -0.00008 -0.00010 0.00007 -0.00054 -0.00038 0.00330 -0.00359 0.00375 -0.00314 0.00093 0.00124 0.00004 0.00035 -0.00076 -0.00055 -0.00096 -0.00075 0.00042 -0.00026 0.00060 -0.00008 -0.00045 -0.00044 -0.00065 -0.00064 -0.00043 -0.00048 -0.00059 -0.00063 0.00007 0.00028 0.00023 0.00044 0.00086 0.00091 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2.01930 2.18690 2.02342 2.07286 2.06054 2.16168 2.06096 2.04878 2.15111 2.08329 2.10563 2.11507 2.06248 2.12997 2.05305 2.10016 2.10550 2.09147 2.08622 2.08143 2.08267 2.11908 2.10876 2.09238 2.08204 2.06891 1.90059 2.31369 2.09473 2.10199 2.08646 2.18542 2.03962 2.05815 1.88246 2.18637 2.21436 2.05872 1.94445 2.28002 1.85004 2.24087 2.19228 2.15439 2.14828 1.98050 1.94074 1.89498 1.94532 1.89605 1.88716 1.89862 3.14111 0.00000 3.14075 -0.00015 3.13813 -0.00232 -0.00191 3.14083 0.00408 3.13896 -3.13907 -0.00419 3.13896 -0.00349 -0.00196 3.13877 -0.00174 -3.14142 3.13817 -0.00151 0.00109 -3.14157 -3.13891 0.00161 -3.13282 0.00990 0.00709 -3.13338 -3.13976 0.00141 0.00074 -3.14128 3.13905 -0.00167 -0.00138 3.14109 0.00085 -3.14032 3.14059 -0.00058 0.00046 3.14116 -3.14003 0.00067 0.00682 -3.13406 -3.13589 0.00642 -0.00115 3.14064 3.13982 -0.00157 0.00015 3.14157 -3.14088 0.00055 -3.14125 0.00014 -0.00037 3.14103 -0.00023 -3.14159 3.14153 0.00018 0.00024 -3.14158 -3.14054 0.00082 2.03659 -0.04846 -2.13947 -1.09832 3.09981 1.00881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000053 0.008027 0.001964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.017269e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 18 18 19 20 21 22 22 22 15 19 14 21 7 7 9 21 29 19 10 11 14 12 13 12 23 13 24 25 26 16 17 18 17 27 28 20 30 20 31 22 32 33 34 1.4187 1.395 1.2782 1.2619 1.2995 1.2928 1.4165 1.4063 1.0236 1.4355 1.4241 1.4234 1.4933 1.4237 1.4255 1.4034 1.0938 1.4027 1.0949 1.0975 1.0907 1.4916 1.437 1.4056 1.3715 1.0937 1.0978 1.43 1.0881 1.393 1.0866 1.5278 1.106 1.0991 1.1058 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 9 9 21 4 4 5 10 10 11 6 6 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 8 1 1 17 14 14 17 15 15 16 15 15 20 1 1 7 18 18 19 3 3 6 21 21 21 32 32 33 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 19 21 29 29 5 19 19 11 14 14 12 13 13 12 23 23 13 24 24 10 25 25 11 26 26 8 16 16 17 18 18 17 27 27 16 28 28 20 30 30 7 20 20 19 31 31 6 22 22 32 33 34 33 34 34 105.8494 128.9766 115.3314 115.6919 125.2858 115.943 118.7712 118.0654 123.8225 118.112 117.415 123.2185 119.3664 120.6487 121.202 118.1493 122.0205 117.6579 120.3216 120.6292 119.8444 119.5264 119.2697 119.3783 121.3519 120.8315 119.8759 119.2926 118.5406 108.8758 132.5836 120.0203 120.432 119.5477 125.203 116.8609 117.9361 107.8705 125.2706 126.8588 117.9494 111.4205 130.6301 105.9838 128.3887 125.6275 123.4522 123.0855 113.4622 111.1965 108.5759 111.4643 108.6376 108.1244 108.7756 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 21 21 29 29 9 9 29 29 4 4 5 5 11 11 14 14 10 10 14 14 10 10 11 11 6 6 13 13 6 6 12 12 8 8 23 23 8 8 24 24 2 2 8 8 1 1 18 18 1 1 17 17 14 14 27 27 15 15 30 30 1 1 7 7 3 3 3 6 6 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 15 15 19 19 9 9 9 9 21 21 21 21 19 19 19 19 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 17 18 7 20 12 13 12 13 3 22 3 22 1 20 1 20 12 23 12 23 13 24 13 24 2 16 2 16 10 25 10 25 11 26 11 26 9 25 9 25 9 26 9 26 17 27 17 27 16 28 16 28 20 30 20 30 15 28 15 28 19 31 19 31 18 31 18 31 32 33 34 32 33 179.9682 -0.0009 179.946 -0.0047 179.7974 -0.1459 -0.078 179.9786 -0.006 180.1134 -180.131 -0.0116 179.8378 -0.2227 -0.1382 179.8014 -0.0746 -179.9706 179.8432 -0.0528 0.0506 -179.9851 -179.872 0.0923 -179.4325 0.5461 0.4853 -179.5361 -179.8781 0.1059 0.0675 -179.9485 179.8515 -0.1042 -0.0908 179.9534 0.0164 -179.9676 179.9155 -0.0685 0.0319 179.9867 -179.9314 0.0234 0.2575 -179.6941 -179.7214 0.327 -0.0592 179.9411 179.9011 -0.0986 0.0059 179.9932 -179.9573 0.03 -179.9672 0.0326 -0.0151 179.9846 -0.0085 -180.0025 180.0045 0.0105 0.0082 -179.9975 -179.9344 0.0598 117.0407 -2.4274 -122.2289 -63.0782 177.4537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 288.1708999999998 AuxInfo=1/0/N:22,10,11,12,13,17,18,16,20,21,8,9,15,14,19,6,7,3,2,4,5,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s8;s9s10;s9s11;s2s8;s1;s14;s15s16;s15;s1s7;s18s19;s3s6;s21;s10;s11;s12;s13;s16;s17;s6;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098686 0.000000 10.253170 6.987390 0.000000 3.494707 8.580111 13.348191 0.000000 2.611140 7.434836 11.409771 2.199507 0.000000 8.705911 6.364918 2.357822 11.605253 9.561883 0.000000 2.330196 7.425859 12.095427 1.265773 1.265828 10.362191 0.000000 5.263508 2.345812 5.268834 8.634870 6.989490 4.184829 7.379625 0.000000 7.474997 4.994837 3.011053 10.524150 8.564636 1.395033 9.265600 2.789796 0.000000 5.180212 3.552778 5.349708 8.311194 6.457964 3.690556 7.048011 1.394821 2.416104 0.000000 6.531386 2.846999 4.189936 9.906724 8.261356 3.690939 8.656702 1.394914 2.416089 2.416044 0.000000 6.396764 4.726971 4.390079 9.336606 7.345312 2.416001 8.085099 2.415882 1.395004 1.394813 2.789773 0.000000 7.532988 4.222414 2.864929 10.781629 8.972266 2.416473 9.520318 2.416118 1.394952 2.789918 1.394983 2.416139 0.000000 4.380520 1.240409 6.608896 7.865092 6.499998 5.639204 6.653022 1.454376 4.244172 2.467765 2.467564 3.746731 3.746781 0.000000 1.348612 4.250374 10.161297 4.463450 3.939044 8.837143 3.459293 4.988856 7.514659 5.238099 6.174882 6.574715 7.343108 3.820443 0.000000 2.877328 2.386957 7.752133 6.361389 5.061150 6.494530 5.153537 2.543960 5.136697 2.947619 3.769783 4.317915 4.916207 1.504034 2.445178 0.000000 2.426789 2.816966 8.981858 5.825209 4.976618 7.819659 4.734818 3.770914 6.450862 4.271951 4.887316 5.652010 6.130569 2.471978 1.433702 1.341686 0.000000 2.247609 5.168510 11.424522 4.298586 4.464464 10.174194 3.617573 6.241293 8.837674 6.574313 7.366115 7.924343 8.592824 4.971378 1.363589 3.718230 2.499926 0.000000 1.358604 6.319154 11.587072 2.302688 2.302461 10.011608 1.396235 6.620177 8.805889 6.515673 7.877610 7.701341 8.883516 5.693806 2.160907 4.199330 3.534723 2.230861 0.000000 2.247435 6.404862 12.283239 2.979278 3.637767 10.865585 2.550704 7.167020 9.588617 7.285189 8.363281 8.565029 9.499156 6.031881 2.211645 4.631412 3.614564 1.415262 1.375600 0.000000 9.926979 7.160962 1.226885 12.882709 10.859640 1.401328 11.637521 5.169242 2.514739 4.927801 4.354469 3.753011 2.960105 6.597459 9.978197 7.594097 8.888832 11.291167 11.244043 12.047377 0.000000 11.058093 8.606883 2.382072 13.839335 11.741950 2.409593 12.616421 6.532569 3.768812 6.098419 5.824473 4.791253 4.437163 7.980534 11.223860 8.884896 10.204990 12.560480 12.344020 13.233465 1.508195 0.000000 4.450758 3.884817 6.371066 7.446554 5.581937 4.541055 6.196167 2.179380 3.382348 1.085759 3.415556 2.126846 3.874512 2.726857 4.669339 2.675873 3.915999 6.008024 5.741326 6.589385 5.854344 6.914741 0.000000 6.911307 2.622113 4.576366 10.340836 8.846381 4.558070 9.118257 2.165743 3.394131 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2.349114 10.281873 1.435496 6.719661 9.059925 6.604077 8.089563 7.859355 9.155715 5.752073 2.244976 4.270255 3.600631 2.254474 0.000000 2.303495 6.502543 12.649823 2.913241 3.686183 11.157100 2.570101 7.307578 9.863591 7.435148 8.593704 8.766938 9.779264 6.130726 2.292257 4.741041 3.713041 1.430050 1.393019 0.000000 10.230720 7.302078 1.261878 13.366395 11.307882 1.406270 12.068801 5.301485 2.547582 4.992245 4.481446 3.781126 3.083630 6.761886 10.270069 7.803744 9.115688 11.642349 11.591950 12.411149 0.000000 11.363913 8.776127 2.455895 14.329783 12.182086 2.454111 13.043751 6.677008 3.834833 6.172229 5.967787 4.838361 4.582421 8.160615 11.527173 9.102389 10.443811 12.918184 12.691677 13.598936 1.527816 0.000000 4.393837 4.105270 6.413800 7.462796 5.493400 4.574693 6.163512 2.199598 3.433389 1.093786 3.446807 2.148048 3.931324 2.838366 4.750083 2.699300 4.017590 6.152839 5.714160 6.660335 5.913494 6.977848 0.000000 7.051452 2.446316 4.726291 10.621852 9.157944 4.664377 9.396609 2.161409 3.438890 3.424239 1.094935 3.904249 2.171961 2.658051 6.454776 4.143760 5.041815 7.609805 8.409948 8.746251 5.178154 6.700692 4.344072 0.000000 6.777689 5.842157 4.901760 9.554931 7.391157 2.639788 8.277356 3.447145 2.187793 2.166109 3.907049 1.097501 3.455118 4.736658 7.210274 5.062552 6.420681 8.612498 8.036434 9.070802 4.042680 4.791027 2.460273 5.001715 0.000000 8.786299 4.876735 2.203239 12.229322 10.447823 2.746663 10.945657 3.463759 2.178840 3.928606 2.179351 3.445331 1.090745 4.681004 8.484198 6.008714 7.159999 9.762045 10.181154 10.749554 2.792210 4.312730 5.021886 2.523075 4.353241 0.000000 2.587302 3.376737 7.974635 6.005902 4.426766 6.406059 4.735543 2.799338 5.120980 2.683657 4.212142 4.030245 5.189960 2.252447 2.748263 1.093701 2.134592 4.152814 3.975952 4.751565 7.666788 8.850872 2.003961 4.732196 4.463850 6.232968 0.000000 3.430789 2.449721 9.325740 6.720725 6.133443 8.403409 5.755644 4.136280 6.990119 4.982955 5.055100 6.359300 6.421952 2.651582 2.166991 2.120572 1.097820 2.884712 4.411211 4.218256 9.410906 10.811184 4.809321 4.875066 7.107708 7.208243 3.094001 0.000000 8.983529 7.102043 3.222108 11.847900 9.683112 1.023624 10.567796 4.766488 2.072479 3.933350 4.512781 2.532733 3.380897 6.244902 9.275578 6.947649 8.316732 10.679852 10.279336 11.253711 2.067252 2.504580 4.593736 5.495196 2.294480 3.751748 6.544686 8.834787 0.000000 3.345315 5.328480 12.130588 5.170646 5.632353 11.009388 4.701945 6.819778 9.621943 7.375372 7.881209 8.777624 9.213466 5.402464 2.219498 4.366427 3.011113 1.088140 3.311516 2.257415 12.118096 13.454784 6.882674 7.755863 9.334310 10.052615 4.886589 2.881527 11.308654 0.000000 3.345009 7.504199 13.735348 2.815968 4.226321 12.238000 2.967897 8.389638 10.948842 8.517455 9.665583 9.842691 10.861623 7.191843 3.350492 5.819609 4.747953 2.270589 2.210106 1.086579 13.496321 14.677404 7.727382 9.789602 10.122661 11.826263 5.834050 5.152525 12.320892 2.757589 0.000000 11.430111 9.118848 3.165234 14.287080 12.108054 2.776867 13.013761 6.952555 4.139578 6.333953 6.356904 4.978060 5.016270 8.434664 11.668771 9.291007 10.642418 13.064663 12.730379 13.684732 2.186164 1.105978 7.060910 7.143221 4.794479 4.855311 8.968866 11.065427 2.589036 13.643036 14.754286 0.000000 12.309579 9.411242 2.567221 15.347315 13.223529 3.373104 14.056320 7.448611 4.669626 7.083010 6.588299 5.797775 5.185676 8.907027 12.399878 9.942709 11.260469 13.778085 13.654704 14.517190 2.147572 1.099084 7.945693 7.197520 5.840046 4.702502 9.766285 11.554377 3.573672 14.264288 15.600179 1.791122 0.000000 11.379403 9.097470 3.195097 14.228492 12.046902 2.741234 12.955728 6.922307 4.108672 6.288015 6.343424 4.927641 5.007693 8.404757 11.624307 9.251888 10.603561 13.020417 12.677339 13.635229 2.189396 1.105806 7.005867 7.139843 4.728572 4.866023 8.923800 11.031962 2.523836 13.602623 14.703937 1.790781 1.792528 0.000000 0.6854579 0.0813951 0.0727899 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= 229 229 229 229 229 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 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= 9182 LenP2D= 29117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.53D-04 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1062.41647933864 -1060.98815581471 1.428323523935 -1062.10096484993 -1.112809035225 -1060.87114356550 1.229821284435 -1062.93125143450 -2.060107868998 -1062.95109158858 -0.019840154086 -1062.97230420895 -0.021212620372 -1062.97376625889 -0.001462049932 -1062.97633044186 -0.002564182971 -1062.97651914402 -0.000188702166 -1062.97655082547 -0.000031681441 -1062.97663875476 -0.000087929295 -1062.97663686173 0.000001893025 -1062.97663934413 -0.000002482395 -1062.97663920677 0.000000137363 -1062.97663934671 -0.000000139940 -1062.97663938267 -0.000000035960 -1062.97663938374 -0.000000001075 -1062.97663938397 -0.000000000226 -1062.97663938399 -0.000000000020 -1062.97663938 20 1.059816490476e+03 -5.616467374259e+03 1.927454967291e+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. 7.10067939e-01 -2.46555383e-01 -5.89628911e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025865751 -0.026572320 -0.001621773 -0.002452798 0.048509898 0.001904643 0.001855910 0.045856246 0.020855276 -0.046034362 0.006859477 0.003157907 0.038536314 -0.018841447 -0.002696740 0.002513964 -0.003896075 -0.001156554 -0.003396324 -0.015522160 0.000098800 -0.011327417 -0.002298270 0.000981143 0.014325282 0.000661526 0.004599399 0.005341236 -0.017550245 -0.004753470 0.011394042 0.001692192 0.001606885 -0.010015052 -0.008474168 -0.008169887 -0.005708843 0.027952852 0.010796282 -0.019298864 -0.025928165 -0.000056160 0.042237861 0.041299572 -0.002261277 0.028456124 -0.003892030 -0.002173536 -0.014322905 0.000790809 -0.000446888 -0.029705870 0.010959161 0.001690320 -0.013683284 -0.000218635 0.001000694 -0.025877228 0.004561385 0.001801895 0.001312208 -0.039005731 -0.016864443 0.003696270 -0.003924556 -0.001314410 -0.006472457 -0.000198734 -0.001010043 -0.003493114 0.004753901 0.000498064 0.001301972 -0.006308002 -0.002818197 0.010132856 -0.005596723 0.000650888 -0.000321619 -0.007633158 0.000138551 0.001299093 0.006380875 -0.000109359 0.002765055 -0.004173953 -0.001119431 0.000548623 0.003616543 -0.000028111 -0.004322766 -0.001789757 0.000310100 0.000217130 -0.008622072 0.002038082 0.002317968 0.001511139 0.001396586 0.002315243 -0.004959377 -0.006925235 0.048509898 0.014851228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.00444966699 -1063.00500534251 -0.000555675518 -1063.00500022252 0.000005119997 -1063.00500817479 -0.000007952270 -1063.00494048801 0.000067686774 -1063.00492392238 0.000016565632 -1063.00494042391 -0.000016501535 -1063.00494127713 -0.000000853216 -1063.00494139321 -0.000000116076 -1063.00494142434 -0.000000031135 -1063.00494142587 -0.000000001531 -1063.00494142596 -0.000000000088 -1063.00494142598 -0.000000000016 -1063.00494143 13 1.058211770096e+03 -5.555040073907e+03 1.897841577644e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.876616 -18.806923 -18.805024 -18.760288 -18.755099 -14.224221 -14.066336 -10.037305 -10.030213 -10.014227 -9.996180 -9.981713 -9.964798 -9.957324 -9.951854 -9.937961 -9.934609 -9.932369 -9.930699 -9.921824 -9.921748 -9.918711 -1.119130 -1.068669 -0.974242 -0.959947 -0.948098 -0.887147 -0.795967 -0.790903 -0.785858 -0.744370 -0.722461 -0.699936 -0.686179 -0.666830 -0.616781 -0.598131 -0.587299 -0.570085 -0.542554 -0.538944 -0.514142 -0.508861 -0.498995 -0.488098 -0.474526 -0.451738 -0.449399 -0.445535 -0.430590 -0.427003 -0.420553 -0.416306 -0.410671 -0.405883 -0.396570 -0.387365 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13241 0.85922 0.96169 0.89185 1.09653 1.09361 1.22559 0.26312 0.26302 0.43831 1.13254 0.85916 0.97498 0.86923 1.34086 1.04503 0.97546 0.47186 0.21783 0.36033 1.13253 0.85918 0.97516 0.86262 1.30665 1.06226 1.00703 0.42894 0.22985 0.37772 1.13279 0.85881 0.99247 0.93573 0.86403 1.35242 1.06124 0.18402 0.45044 0.37894 1.13279 0.85878 0.99429 0.93393 1.12415 1.10769 1.04443 0.31723 0.31371 0.37045 1.15916 0.83110 0.82537 0.74783 0.97327 0.98673 1.15688 0.09319 0.18824 0.47876 1.15960 0.83055 0.89035 0.63055 0.95762 0.98422 0.98797 0.03849 0.16096 0.30998 1.17435 0.81385 0.75194 0.46898 0.91044 0.90701 0.79294 -0.11150 -0.26673 0.23157 1.17443 0.81405 0.76964 0.31577 0.84866 0.92400 0.78578 -0.10955 -0.20068 0.18709 1.17439 0.81397 0.75335 0.56136 0.94096 0.92112 0.74570 0.12041 0.05614 0.23090 1.17440 0.81394 0.75442 0.58627 0.91486 0.96553 0.72168 0.03160 0.18138 0.21422 1.17432 0.81406 0.74391 0.56612 0.90792 0.92597 0.79890 0.09577 0.18275 0.26147 1.17434 0.81402 0.74949 0.57694 0.97064 0.89374 0.76293 0.12996 0.05156 0.23080 1.17458 0.81376 0.78589 0.37169 0.93367 0.85641 0.69471 0.03490 0.05081 0.18523 1.17449 0.81386 0.78034 0.35692 0.97901 0.71182 0.83010 -0.10011 -0.14002 0.20244 1.17440 0.81391 0.75880 0.54831 0.91111 0.94976 0.74062 0.01712 0.10732 0.23839 1.17436 0.81395 0.75514 0.56158 0.90679 0.96939 0.74339 0.01543 0.14692 0.20949 1.17434 0.81416 0.75307 0.54345 0.88508 0.95492 0.79008 0.01501 0.16969 0.24875 1.17435 0.81409 0.77944 0.25110 0.75676 0.86441 0.91664 0.02299 -0.04743 0.19739 1.17437 0.81416 0.75909 0.51483 0.97458 0.87657 0.76904 0.16336 0.04136 0.21777 1.17459 0.81417 0.79550 0.24683 0.85316 0.88379 0.72761 0.09266 0.03260 0.15937 1.17418 0.81430 0.72461 0.72853 0.91469 0.90078 0.92622 0.21620 0.19840 0.20006 0.51772 0.25488 0.50873 0.21000 0.51479 0.26038 0.50464 0.18220 0.51418 0.23900 0.50304 0.20626 0.49692 0.18744 0.50761 0.21567 0.50386 0.20001 0.50413 0.25376 0.50436 0.22245 0.50470 0.25697 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.225350 -0.247283 -0.241928 -0.210879 -0.197466 -0.440535 0.049708 0.327155 0.490825 -0.318300 -0.358312 -0.471202 -0.354420 0.098355 0.391160 -0.259736 -0.296443 -0.348533 0.270275 -0.305144 0.219719 -0.797972 0.227400 0.281269 0.224826 0.313167 0.246817 0.290697 0.315642 0.276724 0.296132 0.242106 0.273194 0.238330 0.00000 8.19909695e-01 -5.69938744e-01 -7.53337213e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0840 -1.4486 -0.1915 2.5452 -125.3450 -130.6924 -128.9742 -56.9037 -6.7009 -0.7116 2.9922 -2.3552 -0.6370 -56.9037 -6.7009 -0.7116 69.2425 -1.9322 11.6886 78.5713 15.0291 5.7258 -11.7482 -5.0200 6.2902 13.3515 -15936.7103 -1983.9353 -162.0460 -2080.4493 -338.0147 -233.4307 -116.9395 -62.4814 -101.5168 -2819.6674 -2620.5826 -343.4001 -49.0961 -70.9410 54.2926 0 -1063.0049414 9.635E-9 1.13E-4 2.2246253,-1.7510437,-0.4735816,-42.3065268,-4.981933,-0.5290209 C01 [X(C15H12N2O5)] 0.8199097 -0.5699387 -0.0753337 @ 0.000267905 0.000294375 0.000023674 0.000030493 0.000129791 0.000049659 0.000007200 0.000166468 0.000240410 -0.000100901 -0.000017946 -0.000038084 0.000034406 -0.000039855 -0.000029585 -0.000015174 -0.000021795 0.000099509 0.000072405 0.000059764 0.000104807 -0.000017260 -0.000016313 0.000035835 0.000158451 0.000046128 0.000033754 0.000121215 -0.000129523 -0.000038523 0.000088559 -0.000093674 -0.000032048 -0.000163465 -0.000005585 0.000008831 -0.000122443 0.000197059 0.000019238 -0.000150251 -0.000122073 -0.000065187 0.000138868 -0.000223179 -0.000006597 0.000173269 0.000058796 -0.000022926 -0.000139186 -0.000003170 -0.000013745 -0.000184284 0.000018143 -0.000008786 -0.000391386 -0.000140738 -0.000051546 0.000173610 0.000080648 0.000026078 -0.000004717 -0.000204632 -0.000572236 -0.000026827 0.000036228 0.000153174 -0.000000931 0.000019841 0.000019995 -0.000042225 0.000007498 -0.000002229 0.000021814 0.000001842 -0.000013597 0.000058925 -0.000080133 -0.000009750 -0.000022841 0.000020178 0.000031377 0.000030781 -0.000005665 0.000007918 -0.000019273 0.000001897 0.000026689 0.000035184 -0.000005067 -0.000001687 -0.000004762 -0.000036874 -0.000004818 0.000026405 -0.000008929 0.000003469 -0.000008945 -0.000001044 0.000002966 -0.000024618 0.000017540 0.000023962 288.1708999999998 AuxInfo=1/0/N:22,10,11,12,13,17,18,16,20,21,8,9,15,14,19,6,7,3,2,4,5,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s8;s9s10;s9s11;s2s8;s1;s14;s15s16;s15;s1s7;s18s19;s3s6;s21;s10;s11;s12;s13;s16;s17;s6;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000053034 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:22,10,11,12,13,17,18,16,20,21,8,9,15,14,19,6,7,3,2,4,5,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s8;s9s10;s9s11;s2s8;s1;s14;s15s16;s15;s1s7;s18s19;s3s6;s21;s10;s11;s12;s13;s16;s17;s6;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21064.inp" -scrdir="/scratch/" chk=000053034-Freq.chk nprocshared=8 mem=31GB #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 000053034 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000574 0.000111 0.077457 0.018059 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.612956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.9817652835 244 576 244 78 78 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 0 288.1708999999998 AuxInfo=1/0/N:22,10,11,12,13,17,18,16,20,21,8,9,15,14,19,6,7,3,2,4,5,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s8;s9s10;s9s11;s2s8;s1;s14;s15s16;s15;s1s7;s18s19;s3s6;s21;s10;s11;s12;s13;s16;s17;s6;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126004 0.000000 10.561928 7.051849 0.000000 3.581694 8.682640 13.855237 0.000000 2.713383 7.579040 11.898703 2.302387 0.000000 8.938413 6.483778 2.350815 12.001152 9.918519 0.000000 2.425691 7.549833 12.556518 1.299532 1.292777 10.706109 0.000000 5.325426 2.412521 5.365489 8.804370 7.150995 4.269693 7.534480 0.000000 7.691362 5.086203 2.993267 10.892927 8.907613 1.416540 9.593397 2.854642 0.000000 5.238546 3.721698 5.390263 8.465152 6.557901 3.723611 7.166689 1.424074 2.456019 0.000000 6.700278 2.823521 4.272553 10.210038 8.573692 3.760162 8.946743 1.423355 2.440308 2.441559 0.000000 6.525610 4.869097 4.394041 9.585644 7.541570 2.427032 8.288511 2.456616 1.423662 1.403362 2.809549 0.000000 7.761119 4.226187 2.917867 11.170458 9.363454 2.500225 9.882491 2.472032 1.425508 2.837919 1.402750 2.459539 0.000000 4.398643 1.278185 6.728341 7.975825 6.627114 5.762257 6.767726 1.493316 4.346454 2.573984 2.501801 3.849319 3.811004 0.000000 1.418704 4.250696 10.432129 4.559293 4.103546 9.073303 3.600048 5.068899 7.730500 5.365407 6.317959 6.748054 7.537756 3.841757 0.000000 2.908183 2.399551 7.938609 6.484265 5.198138 6.651624 5.280118 2.575716 5.278932 3.018084 3.861135 4.421316 5.046240 1.491561 2.493629 0.000000 2.454767 2.815522 9.177057 5.917058 5.113148 7.998455 4.855109 3.828544 6.611606 4.389184 4.981478 5.792224 6.262023 2.480427 1.437024 1.371457 0.000000 2.297550 5.268787 11.760892 4.269942 4.552767 10.464114 3.671403 6.397615 9.109970 6.764633 7.583982 8.151037 8.851596 5.083186 1.405609 3.840707 2.602760 0.000000 1.395043 6.384025 11.948417 2.319835 2.349114 10.281873 1.435496 6.719661 9.059925 6.604077 8.089563 7.859354 9.155715 5.752072 2.244976 4.270255 3.600630 2.254474 0.000000 2.303494 6.502542 12.649822 2.913242 3.686183 11.157100 2.570102 7.307578 9.863590 7.435148 8.593704 8.766938 9.779264 6.130725 2.292256 4.741041 3.713040 1.430049 1.393020 0.000000 10.230720 7.302078 1.261878 13.366394 11.307882 1.406270 12.068801 5.301484 2.547582 4.992244 4.481445 3.781126 3.083629 6.761886 10.270068 7.803744 9.115688 11.642349 11.591950 12.411148 0.000000 11.363914 8.776127 2.455896 14.329783 12.182086 2.454111 13.043751 6.677009 3.834834 6.172229 5.967788 4.838362 4.582421 8.160616 11.527173 9.102390 10.443812 12.918185 12.691677 13.598937 1.527818 0.000000 4.393837 4.105270 6.413800 7.462795 5.493399 4.574693 6.163512 2.199598 3.433388 1.093786 3.446807 2.148047 3.931324 2.838366 4.750083 2.699300 4.017589 6.152840 5.714160 6.660334 5.913494 6.977848 0.000000 7.051453 2.446316 4.726291 10.621852 9.157943 4.664378 9.396609 2.161409 3.438890 3.424240 1.094935 3.904249 2.171962 2.658051 6.454775 4.143760 5.041815 7.609805 8.409948 8.746250 5.178154 6.700693 4.344072 0.000000 6.777689 5.842157 4.901760 9.554930 7.391156 2.639789 8.277356 3.447146 2.187793 2.166108 3.907049 1.097502 3.455118 4.736658 7.210274 5.062552 6.420681 8.612498 8.036433 9.070802 4.042680 4.791028 2.460273 5.001716 0.000000 8.786300 4.876736 2.203238 12.229322 10.447823 2.746663 10.945658 3.463760 2.178841 3.928607 2.179352 3.445332 1.090745 4.681005 8.484198 6.008714 7.159999 9.762046 10.181154 10.749554 2.792210 4.312730 5.021887 2.523076 4.353241 0.000000 2.587302 3.376737 7.974635 6.005901 4.426765 6.406059 4.735543 2.799339 5.120980 2.683658 4.212142 4.030245 5.189961 2.252446 2.748263 1.093701 2.134592 4.152815 3.975952 4.751565 7.666788 8.850873 2.003961 4.732196 4.463850 6.232969 0.000000 3.430789 2.449721 9.325740 6.720725 6.133443 8.403409 5.755644 4.136280 6.990118 4.982955 5.055100 6.359300 6.421952 2.651582 2.166990 2.120572 1.097820 2.884712 4.411211 4.218256 9.410906 10.811184 4.809321 4.875066 7.107707 7.208244 3.094000 0.000000 8.983530 7.102043 3.222108 11.847901 9.683112 1.023624 10.567797 4.766488 2.072479 3.933349 4.512781 2.532734 3.380897 6.244903 9.275578 6.947650 8.316733 10.679853 10.279336 11.253711 2.067252 2.504580 4.593737 5.495196 2.294481 3.751748 6.544687 8.834787 0.000000 3.345315 5.328480 12.130588 5.170646 5.632353 11.009389 4.701945 6.819778 9.621943 7.375372 7.881209 8.777624 9.213466 5.402463 2.219499 4.366427 3.011113 1.088141 3.311517 2.257415 12.118095 13.454784 6.882674 7.755862 9.334310 10.052616 4.886589 2.881527 11.308654 0.000000 3.345009 7.504199 13.735349 2.815968 4.226322 12.238001 2.967897 8.389639 10.948843 8.517456 9.665584 9.842691 10.861624 7.191843 3.350493 5.819609 4.747953 2.270589 2.210107 1.086580 13.496321 14.677405 7.727383 9.789602 10.122661 11.826264 5.834050 5.152526 12.320893 2.757590 0.000000 11.430111 9.118848 3.165235 14.287079 12.108053 2.776866 13.013761 6.952555 4.139578 6.333953 6.356904 4.978060 5.016270 8.434665 11.668771 9.291007 10.642418 13.064663 12.730379 13.684732 2.186165 1.105979 7.060910 7.143221 4.794479 4.855311 8.968866 11.065427 2.589036 13.643036 14.754286 0.000000 12.309579 9.411242 2.567221 15.347315 13.223528 3.373103 14.056320 7.448611 4.669627 7.083010 6.588299 5.797775 5.185675 8.907027 12.399878 9.942709 11.260469 13.778085 13.654704 14.517190 2.147572 1.099083 7.945693 7.197520 5.840046 4.702502 9.766285 11.554377 3.573671 14.264288 15.600180 1.791122 0.000000 11.379403 9.097470 3.195097 14.228492 12.046901 2.741233 12.955729 6.922307 4.108672 6.288014 6.343424 4.927641 5.007693 8.404757 11.624307 9.251888 10.603561 13.020418 12.677339 13.635229 2.189396 1.105806 7.005867 7.139844 4.728572 4.866023 8.923801 11.031962 2.523835 13.602623 14.703938 1.790782 1.792528 0.000000 C15H12N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:22,10,11,12,13,17,18,16,20,21,8,9,15,14,19,6,7,3,2,4,5,1/E:(2,3)(4,5)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:34OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s8;s8;s9s10;s9s11;s2s8;s1;s14;s15s16;s15;s1s7;s18s19;s3s6;s21;s10;s11;s12;s13;s16;s17;s6;s18;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6854579 0.0813951 0.0727899 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= 9182 LenP2D= 29117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.53D-04 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= 228 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1062.43625317591 -1060.13485654387 2.301396632035 -1061.85061474138 -1.715758197512 -1060.89578651637 0.954828225015 -1062.93136230230 -2.035575785930 -1062.89034130891 0.041020993389 -1062.84016736506 0.050173943851 -1062.99840774586 -0.158240380805 -1063.00412196246 -0.005714216596 -1063.00474629739 -0.000624334931 -1063.00496512914 -0.000218831750 -1063.00497048167 -0.000005352533 -1063.00494150253 0.000028979145 -1063.00493795764 0.000003544886 -1063.00494183279 -0.000003875150 -1063.00494204617 -0.000000213375 -1063.00494219254 -0.000000146372 -1063.00494221778 -0.000000025241 -1063.00494222209 -0.000000004310 -1063.00494222222 -0.000000000130 -1063.00494222225 -0.000000000028 -1063.00494222223 0.000000000016 -1063.00494222 22 1.058211693086e+03 -5.555039766775e+03 1.897841366183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274977. IVT= 201042 IEndB= 201042 NGot= 4160749568 MDV= 3713827532 LenX= 3713827532 LenY= 3713767555 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= 4160748980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084305. 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= 1.29D-14 1.00D-09 XBig12= 2.18D+03 2.73D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.60D+03 1.44D+01. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 3.29D+00 1.71D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.00D-03 7.65D-03. 89 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 8.82D-07 1.18D-04. 25 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.05D-10 1.57D-06. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.32D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 524 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 501.090 -2.398 232.776 0.268 0.001 79.439 954.193 21.508 593.386 0.810 -0.056 118.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1746.900S 2017-05-18T02:23:49.000+02:00 -18.87662 -18.80692 -18.80503 -18.76029 -18.75510 -14.22422 -14.06633 -10.03730 -10.03021 -10.01424 -9.99618 -9.98171 -9.96480 -9.95733 -9.95186 -9.93797 -9.93461 -9.93238 -9.93070 -9.92182 -9.92175 -9.91871 -1.11913 -1.06867 -0.97424 -0.95995 -0.94810 -0.88715 -0.79597 -0.79090 -0.78586 -0.74437 -0.72246 -0.69994 -0.68618 -0.66683 -0.61678 -0.59813 -0.58730 -0.57009 -0.54255 -0.53895 -0.51414 -0.50886 -0.49900 -0.48810 -0.47453 -0.45174 -0.44940 -0.44554 -0.43059 -0.42700 -0.42055 -0.41631 -0.41067 -0.40589 -0.39657 -0.38737 -0.38076 -0.38043 -0.36858 -0.36607 -0.36485 -0.35480 -0.34541 -0.33119 -0.31754 -0.30598 -0.29861 -0.28516 -0.27120 -0.26404 -0.24906 -0.24530 -0.23421 -0.22488 -0.21860 -0.21284 -0.15632 -0.12046 -0.07939 -0.05712 -0.04553 -0.02209 0.00080 0.02710 0.02886 0.03094 0.06276 0.06568 0.08477 0.08844 0.09633 0.10126 0.10144 0.10479 0.11534 0.12454 0.13373 0.13988 0.14734 0.15112 0.15344 0.16299 0.17123 0.17825 0.18334 0.19704 0.20069 0.20963 0.21718 0.22993 0.23136 0.23453 0.24682 0.24834 0.25276 0.25592 0.26526 0.26603 0.27259 0.28074 0.28347 0.28731 0.29561 0.29905 0.30294 0.30526 0.31851 0.32343 0.32503 0.33506 0.34021 0.34214 0.34863 0.35666 0.36640 0.36661 0.37530 0.37943 0.38368 0.38630 0.39227 0.39327 0.40605 0.41352 0.41762 0.41787 0.44784 0.45573 0.46477 0.46560 0.47486 0.49315 0.49326 0.50792 0.52028 0.52730 0.54485 0.54638 0.55186 0.56475 0.56733 0.57599 0.59932 0.60849 0.61386 0.62991 0.63870 0.64528 0.65307 0.66752 0.67264 0.71091 0.71773 0.72782 0.74652 0.74753 0.74848 0.76012 0.78041 0.78903 0.80990 0.81358 0.82793 0.84126 0.85947 0.86758 0.89347 0.90098 0.91129 0.91802 0.93778 0.95253 0.95748 0.97068 0.98202 1.00968 1.03345 1.03977 1.05347 1.06525 1.08814 1.11541 1.13423 1.15135 1.15457 1.17965 1.21268 1.29069 1.31250 1.32494 1.33619 1.36929 1.39399 1.44039 1.48126 1.55480 1.64874 1.67495 1.70195 1.72489 22.23870 22.36749 22.38960 22.39049 22.47830 22.50629 22.55443 22.56489 22.59195 22.59342 22.67778 22.68719 22.71050 22.73943 22.76948 31.32640 31.46918 41.44217 41.47077 41.52095 41.53995 41.54485 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.225353 -0.247269 -0.241954 -0.210883 -0.197466 -0.440558 0.049696 0.327285 0.490862 -0.318405 -0.358377 -0.471056 -0.354805 0.098351 0.390992 -0.259726 -0.296435 -0.348453 0.270354 -0.305141 0.219847 -0.797983 0.227408 0.281301 0.224838 0.313271 0.246830 0.290697 0.315639 0.276725 0.296143 0.242101 0.273198 0.238326 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 O N N C C C C C C C C C C C C C C C -0.225353 -0.247269 -0.241954 -0.210883 -0.197466 -0.124919 0.049696 0.327285 0.490862 -0.090996 -0.077077 -0.246218 -0.041534 0.098351 0.390992 -0.012896 -0.005737 -0.071728 0.270354 -0.008998 0.219847 -0.044359 0.00000 8.22431975e-01 -5.71015985e-01 -1.69681249e-02 5.01089743e+02 -2.39757367e+00 2.32776127e+02 2.68043695e-01 1.29503429e-03 7.94388011e+01 -64.9247 -3.9745 -2.0334 -0.0007 -0.0003 0.0003 2.6493 18.3734 24.0765 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 -64.9239 18.3233 23.9996 28.5572 53.2720 64.2776 73.4907 93.8054 99.0841 134.0389 149.6983 175.8175 182.3513 200.2649 223.1135 272.1493 313.7026 328.3517 345.1694 365.1654 409.3159 413.4207 439.7231 489.7065 508.5014 538.8595 562.4444 563.7593 580.6254 629.2196 630.7605 655.7236 660.7697 679.7399 692.3018 714.2547 741.9662 760.0587 815.3519 821.2374 826.7713 851.3745 884.5280 902.7269 907.9859 908.5142 924.4654 929.4179 952.9679 982.8788 993.9742 998.4917 1021.9320 1024.3688 1026.7515 1031.6766 1129.5152 1133.1868 1175.9664 1192.8983 1215.0031 1217.8751 1229.4657 1270.0301 1277.8915 1286.9142 1298.7991 1323.0579 1346.8385 1363.1255 1375.0354 1375.9894 1426.9537 1447.3708 1467.1781 1481.1856 1489.2799 1510.6563 1514.0044 1541.4368 1583.3119 1618.3468 1640.6121 1643.6192 2988.0354 3073.0110 3116.6125 3127.2590 3138.1294 3157.4581 3159.2572 3173.1080 3200.1467 3231.4520 3259.9058 3516.5566 1.0504 5.1732 5.9713 8.4292 7.5421 6.0154 5.6748 7.1084 6.3443 4.6398 8.1346 6.4240 3.3340 6.2721 7.1362 6.2822 4.3319 7.8675 3.9670 4.1725 2.9220 9.6035 5.6302 7.4039 2.8074 4.7267 4.8227 5.4408 2.9460 7.0387 3.5656 6.8906 1.1815 8.3240 4.1123 7.5777 9.6593 3.5144 1.3389 4.5348 1.4557 4.9576 1.5331 1.7057 8.5018 1.5627 6.4793 6.6195 1.4102 1.7032 1.1252 3.6886 1.3363 2.5665 1.2572 1.6738 1.4431 3.4046 2.0612 1.2790 3.1326 3.0456 1.6928 1.9168 2.1359 6.4057 1.8381 1.6754 8.5885 4.2363 2.9820 1.3041 4.0574 1.1732 1.0469 8.1553 2.1360 3.1085 5.4437 5.7933 5.0765 5.5928 6.4523 5.4391 1.0385 1.0983 1.0898 1.0907 1.0979 1.0913 1.0935 1.0901 1.0951 1.0963 1.1032 1.0765 0.0026 0.0010 0.0020 0.0041 0.0126 0.0146 0.0181 0.0369 0.0367 0.0491 0.1074 0.1170 0.0653 0.1482 0.2093 0.2741 0.2512 0.4998 0.2785 0.3278 0.2884 0.9671 0.6414 1.0461 0.4277 0.8086 0.8989 1.0188 0.5852 1.6419 0.8358 1.7456 0.3039 2.2660 1.1612 2.2777 3.1330 1.1962 0.5244 1.8020 0.5863 2.1172 0.7067 0.8190 4.1297 0.7599 3.2626 3.3690 0.7546 0.9694 0.6550 2.1667 0.8222 1.5867 0.7809 1.0496 1.0847 2.5759 1.6794 1.0723 2.7246 2.6615 1.5076 1.8216 2.0550 6.2506 1.8269 1.7279 9.1791 4.6378 3.3219 1.4548 4.8677 1.4481 1.3278 10.5416 2.7913 4.1796 7.3519 8.1101 7.4980 8.6303 10.2324 8.6573 5.4628 6.1108 6.2366 6.2848 6.3702 6.4104 6.4301 6.4668 6.6074 6.7452 6.9072 7.8431 0.0468 5.8278 6.0503 2.6753 0.1788 0.0045 8.7419 0.0074 0.1689 2.1369 7.2483 0.0258 1.0572 1.5819 5.1018 6.7715 0.6996 0.0525 2.1446 7.1053 0.0019 3.8689 6.7554 3.1832 23.4616 12.2288 0.0936 0.7912 0.3692 0.3393 7.0954 59.4128 58.1419 14.8661 3.3360 7.6096 15.3464 1.2289 100.7442 3.6484 12.0816 2.7567 39.6811 13.7842 11.1045 1.1608 1.8068 7.7904 5.6152 64.7605 54.3943 41.6360 0.7024 42.3630 28.5889 8.5818 46.2498 34.4192 8.3170 439.2696 376.6880 184.2693 56.0447 59.1584 145.9535 80.6192 186.2267 56.0675 74.3703 333.1357 163.8281 139.7294 65.6238 58.1463 20.9388 381.2794 121.3370 125.6284 197.4464 101.2699 98.4529 353.2973 29.9362 114.1426 6.3657 13.2363 21.1985 0.7651 7.6261 4.5459 1.0491 10.8113 3.9684 0.5716 5.6686 15.8223 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 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