Gaussian 09 GINC-KIMIK2027 CBGUSER 000249029 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,8,7,6,5,4,10,2,3,1/E:(1,2)/CRV:9.3,10.2/rA:28ON2NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s2s3;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31021.inp" -scrdir="/scratch/" chk=000249029.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 000249029 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 4 10 5 10 10 11 12 5 6 13 7 14 8 15 16 9 17 18 9 19 20 21 22 23 24 25 26 27 28 1.4818 1.4111 1.489 1.3108 1.41 1.4895 1.4884 1.5707 1.5272 1.1061 1.5338 1.1232 1.5293 1.1127 1.1067 1.5291 1.1073 1.1118 1.5318 1.1066 1.1069 1.1058 1.1082 1.1081 1.1018 1.1005 1.1075 1.1003 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 10 11 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 2 3 3 3 23 23 24 3 3 3 26 26 27 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 11 12 12 5 6 13 6 13 13 4 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 2 3 3 23 24 25 24 25 25 26 27 28 27 28 28 106.9568 108.688 114.1294 114.8137 113.5537 103.6084 104.8537 103.7549 118.8408 111.5059 112.4339 104.5065 111.3679 107.2193 116.9734 108.502 107.856 113.5563 108.1999 109.7044 109.5749 110.2454 105.2039 113.8084 108.9245 108.5516 109.7058 109.6976 105.8399 110.3228 109.6905 110.3351 110.2877 110.1851 105.9324 110.3778 109.9508 109.7729 110.4102 110.138 106.1047 115.4834 113.5999 130.4532 109.3688 108.6366 113.979 107.7021 107.8158 109.1611 109.4438 114.0069 108.5123 108.1371 107.6239 108.9331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 10 10 10 5 5 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 4 4 4 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 10 10 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 13 2 3 4 7 14 1 3 1 2 1 2 23 24 25 23 24 25 26 27 28 26 27 28 2 7 14 2 7 14 2 7 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 7.3642 -117.9227 123.9528 -3.5001 -176.5185 6.9315 134.112 -108.1152 -2.4477 169.1351 -162.0675 26.2233 -28.4761 159.8147 -48.2218 -165.5253 72.5292 177.5984 60.295 -61.6505 46.7458 -74.4928 163.9267 -179.3968 59.3646 -62.2159 -8.5639 -132.204 105.5799 107.1841 -16.4561 -138.6722 -119.5615 116.7983 -5.4178 143.0351 21.1588 -93.1079 27.9518 -93.9245 151.8088 -104.9018 133.2219 18.9552 -91.0373 146.2184 31.4202 29.0246 -93.7197 151.4821 151.5752 28.8309 -85.9673 -52.1249 -173.8103 69.8587 68.9835 -52.7019 -169.033 -175.6871 62.6275 -53.7035 -53.7257 -175.7725 67.8626 68.5892 -53.4576 -169.8225 -175.5507 62.4025 -53.9624 65.9153 -172.3091 -55.4565 -172.7537 -50.9781 65.8745 -56.1568 65.6188 -177.5285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5226 LenP2D= 18033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.26D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00360 0.00443 0.00501 0.00583 0.00655 0.01434 0.01755 0.01871 0.02268 0.03109 0.03618 0.03914 0.04188 0.04267 0.04549 0.04806 0.04915 0.05350 0.05817 0.06087 0.06173 0.07162 0.07180 0.07309 0.07369 0.07815 0.07861 0.07982 0.08136 0.08405 0.08520 0.08530 0.10131 0.12073 0.12489 0.15046 0.15321 0.15972 0.16011 0.16049 0.16174 0.16485 0.17787 0.20027 0.22642 0.23633 0.24994 0.25640 0.27257 0.27772 0.28198 0.28624 0.29273 0.30466 0.31422 0.31861 0.32355 0.32461 0.32695 0.32777 0.32886 0.32890 0.32927 0.32959 0.32985 0.33027 0.33059 0.33198 0.33415 0.33482 0.33636 0.34060 0.34303 0.35179 0.40642 0.47548 0.59841 RFO step: Lambda=-1.04810312D-07. 1 2 3 0.00180619 0.00000311 0.00000000 0.00000274 0.00000162 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.86015 2.70983 2.84403 2.49066 2.59568 2.77407 2.77260 2.95520 2.91414 2.08299 2.91488 2.10185 2.92393 2.09248 2.08944 2.91764 2.09696 2.08910 2.92098 2.09130 2.09779 2.09163 2.09393 2.07969 2.09250 2.09574 2.07689 2.09658 2.09372 1.79579 1.84192 2.07752 2.14076 2.06071 1.77734 1.88519 1.84844 2.00292 1.97159 1.95979 1.80794 1.98041 1.87976 2.01077 1.89616 1.88350 1.95860 1.88557 1.91258 1.89022 1.94397 1.86967 1.98287 1.89232 1.87976 1.89930 1.93672 1.86909 1.91696 1.90959 1.92666 1.93360 1.91278 1.86372 1.92648 1.91499 1.91150 1.93090 1.90698 1.87212 2.04596 2.01041 2.22653 1.89572 1.92345 1.94134 1.91375 1.89655 1.89279 1.91296 1.93687 1.92640 1.90061 1.89873 1.88757 0.43945 -1.67595 2.50432 -0.22285 2.94248 0.39728 2.59003 -1.60955 -0.11862 2.99587 3.05944 -0.05552 -0.18248 2.98575 -0.18323 -2.28004 1.90326 3.05407 0.95726 -1.14262 0.09972 -2.00015 2.19067 -3.14128 1.04203 -1.05033 -0.51368 -2.68688 1.48141 1.51781 -0.65539 -2.77028 -2.48829 1.62170 -0.49320 2.76698 0.68439 -1.34702 0.79832 -1.28426 2.96751 -1.48450 2.71610 0.68469 -1.35406 2.81533 0.79841 0.72591 -1.38788 2.87838 2.84766 0.73387 -1.28306 -1.01230 -3.13829 1.09881 1.06757 -1.05843 -3.10451 3.11923 0.99323 -1.05285 -0.93940 -3.07173 1.16087 1.17047 -0.96185 -3.01244 -3.06041 1.09045 -0.96013 1.07905 -3.08120 -1.02393 -3.09253 -0.96960 1.08767 -1.04039 1.08254 3.13981 0.00008 -0.00002 0.00007 -0.00001 0.00011 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00018 -0.00009 0.00004 -0.00008 0.00019 0.00001 0.00004 0.00005 0.00002 -0.00002 -0.00008 0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00009 0.00001 0.00001 0.00001 0.00002 0.00004 0.00004 -0.00007 -0.00001 -0.00008 0.00004 -0.00006 0.00008 -0.00014 0.00000 0.00032 0.00005 -0.00012 -0.00007 -0.00006 0.00013 0.00003 0.00007 0.00007 -0.00022 0.00004 0.00001 0.00001 0.00009 -0.00008 0.00008 -0.00007 0.00005 -0.00008 0.00010 -0.00010 0.00015 0.00002 -0.00003 -0.00016 -0.00001 0.00006 0.00001 -0.00001 0.00002 -0.00007 0.00004 0.00004 -0.00008 0.00001 0.00005 -0.00006 0.00012 0.00007 -0.00020 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0.00001 -0.00001 0.00005 0.00003 0.00007 0.00009 0.00015 0.00010 -0.00010 -0.00002 -0.00002 0.00018 -0.00011 0.00004 -0.00004 -0.00009 0.00021 0.00014 -0.00013 0.00005 -0.00015 -0.00011 -0.00001 -0.00011 0.00003 0.00015 0.00005 0.00019 0.00005 -0.00012 -0.00004 -0.00005 -0.00003 -0.00017 0.00005 0.00006 0.00006 0.00001 0.00000 -0.00001 -0.00017 0.00018 0.00008 -0.00009 0.00000 -0.00015 0.00006 0.00010 -0.00004 0.00017 -0.00021 -0.00006 0.00023 -0.00009 0.00003 -0.00013 0.00011 -0.00007 0.00013 -0.00006 0.00014 0.00028 0.00024 0.00000 -0.00057 0.00017 0.00006 0.00010 -0.00009 0.00055 0.00038 -0.00025 0.00217 0.00155 0.00269 0.00268 0.00282 0.00096 0.00096 0.00110 -0.00197 -0.00182 -0.00173 -0.00018 -0.00003 0.00006 -0.00012 -0.00024 0.00001 -0.00021 -0.00033 -0.00008 -0.00034 -0.00045 -0.00021 0.00068 0.00071 0.00071 0.00077 0.00080 0.00081 0.00086 0.00089 0.00090 -0.00009 -0.00020 -0.00012 -0.00015 -0.00026 -0.00018 -0.00029 -0.00039 -0.00031 -0.00056 -0.00055 -0.00062 -0.00061 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0.00091 0.00025 0.00002 0.00474 0.00452 0.00469 0.00486 0.00484 0.00041 0.00058 0.00056 -0.00332 -0.00310 -0.00313 0.00112 0.00134 0.00131 0.00037 0.00009 0.00029 0.00015 -0.00013 0.00007 0.00015 -0.00013 0.00007 0.00057 0.00069 0.00079 0.00070 0.00082 0.00092 0.00062 0.00074 0.00084 -0.00048 -0.00061 -0.00036 -0.00036 -0.00048 -0.00024 -0.00045 -0.00057 -0.00033 -0.00056 -0.00057 -0.00059 -0.00070 -0.00072 -0.00074 -0.00065 -0.00067 -0.00069 0.00046 0.00041 0.00049 0.00057 0.00051 0.00060 0.00027 0.00022 0.00031 -0.00015 -0.00023 -0.00027 -0.00010 -0.00018 -0.00022 -0.00014 -0.00022 -0.00025 2.86048 2.70969 2.84425 2.49062 2.59594 2.77405 2.77252 2.95512 2.91417 2.08299 2.91486 2.10183 2.92385 2.09251 2.08942 2.91762 2.09700 2.08911 2.92092 2.09130 2.09782 2.09164 2.09396 2.07968 2.09260 2.09568 2.07687 2.09655 2.09378 1.79581 1.84209 2.07754 2.14087 2.06094 1.77737 1.88505 1.84855 2.00275 1.97176 1.95978 1.80792 1.98069 1.87967 2.01068 1.89622 1.88336 1.95858 1.88549 1.91255 1.89018 1.94417 1.86964 1.98316 1.89226 1.87979 1.89928 1.93664 1.86890 1.91679 1.90969 1.92672 1.93365 1.91281 1.86365 1.92651 1.91486 1.91160 1.93100 1.90695 1.87206 2.04593 2.01054 2.22643 1.89561 1.92373 1.94111 1.91353 1.89684 1.89279 1.91297 1.93683 1.92644 1.90046 1.89886 1.88759 0.43949 -1.67568 2.50461 -0.22329 2.94184 0.39671 2.58951 -1.61014 -0.11795 2.99678 3.05969 -0.05550 -0.17774 2.99026 -0.17854 -2.27518 1.90810 3.05448 0.95785 -1.14206 0.09641 -2.00326 2.18754 -3.14015 1.04337 -1.04902 -0.51331 -2.68679 1.48170 1.51796 -0.65552 -2.77021 -2.48814 1.62156 -0.49313 2.76755 0.68508 -1.34623 0.79903 -1.28344 2.96843 -1.48387 2.71684 0.68553 -1.35454 2.81473 0.79805 0.72555 -1.38837 2.87814 2.84721 0.73330 -1.28338 -1.01285 -3.13887 1.09822 1.06687 -1.05915 -3.10525 3.11858 0.99256 -1.05354 -0.93894 -3.07132 1.16136 1.17104 -0.96134 -3.01184 -3.06014 1.09067 -0.95983 1.07890 -3.08143 -1.02420 -3.09264 -0.96978 1.08745 -1.04053 1.08232 3.13956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000016 0.009428 0.001806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.680268e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 4 10 5 10 10 11 12 5 6 13 7 14 8 15 16 9 17 18 9 19 20 21 22 23 24 25 26 27 28 1.5135 1.434 1.505 1.318 1.3736 1.468 1.4672 1.5638 1.5421 1.1023 1.5425 1.1123 1.5473 1.1073 1.1057 1.5439 1.1097 1.1055 1.5457 1.1067 1.1101 1.1068 1.1081 1.1005 1.1073 1.109 1.099 1.1095 1.1079 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 10 10 11 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 2 3 3 3 23 23 24 3 3 3 26 26 27 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 11 12 12 5 6 13 6 13 13 4 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 2 3 3 23 24 25 24 25 25 26 27 28 27 28 28 102.8915 105.5344 119.033 122.6565 118.0698 101.834 108.0134 105.9077 114.7589 112.9638 112.2876 103.5874 113.4689 107.7022 115.2084 108.6417 107.9169 112.2195 108.0353 109.5828 108.3015 111.3813 107.1242 113.6099 108.4218 107.7023 108.8217 110.9659 107.0912 109.8337 109.4113 110.3896 110.7872 109.5944 106.7832 110.3791 109.7207 109.5211 110.6325 109.2621 107.2647 117.2249 115.1879 127.5708 108.6168 110.2056 111.2303 109.6501 108.6641 108.4491 109.6045 110.9744 110.3747 108.8972 108.7894 108.1495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 10 10 10 5 5 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 4 4 4 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 10 10 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 13 2 3 4 7 14 1 3 1 2 1 2 23 24 25 23 24 25 26 27 28 26 27 28 2 7 14 2 7 14 2 7 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 25.1787 -96.0251 143.4867 -12.7686 168.5914 22.7624 148.398 -92.2202 -6.7965 171.6506 175.293 -3.1811 -10.4552 171.0707 -10.4985 -130.6368 109.0489 174.9853 54.847 -65.4673 5.7137 -114.6002 125.516 -179.982 59.7041 -60.1796 -29.4318 -153.9467 84.8786 86.9641 -37.5508 -158.7255 -142.5686 92.9165 -28.2582 158.5361 39.2127 -77.1787 45.7405 -73.5829 170.0257 -85.0553 155.6213 39.2299 -77.582 161.3067 45.7454 41.5914 -79.5198 164.9188 163.1589 42.0477 -73.5137 -58.0003 -179.8109 62.9572 61.1671 -60.6435 -177.8754 178.7187 56.9081 -60.3238 -53.8238 -175.9971 66.513 67.0631 -55.1102 -172.6001 -175.3483 62.4783 -55.0115 61.8252 -176.5397 -58.6669 -177.1891 -55.5539 62.3188 -59.61 62.0251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,8,7,6,5,4,10,2,3,1/E:(1,2)/CRV:9.3,10.2/rA:28ON2NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s2s3;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302395 0.000000 2.360580 2.470700 0.000000 1.481793 2.419898 3.623734 0.000000 2.399587 1.489007 3.662995 1.570695 0.000000 2.385043 3.491661 4.509826 1.527235 2.667171 0.000000 3.664182 2.496802 4.825223 2.646727 1.533819 3.028086 0.000000 3.683300 4.012634 5.566173 2.556933 2.972864 1.529266 2.513093 0.000000 3.903527 3.347490 5.244112 2.948151 2.565983 2.512395 1.529094 1.531776 0.000000 1.411122 1.310773 1.409960 2.325220 2.277280 3.329828 3.484445 4.284770 3.975613 0.000000 3.679740 2.939901 1.489458 4.745569 4.386650 5.557218 5.268376 6.367082 5.717490 2.433822 0.000000 2.680222 3.697688 1.488377 4.134482 4.645305 4.676018 5.773692 5.920715 5.875746 2.442263 2.491087 0.000000 2.049078 3.181141 4.214629 1.106147 2.228118 2.201221 3.366798 3.209982 3.825840 3.040736 5.455449 4.672643 0.000000 3.035112 2.113991 4.192401 2.201910 1.123215 3.487184 2.161187 3.769500 3.458071 2.923273 4.922571 5.277990 2.335019 0.000000 2.329878 3.565722 4.107979 2.152263 3.184231 1.112749 3.553352 2.171896 2.829676 3.154472 5.083821 4.044669 2.986452 4.155174 0.000000 2.915192 4.431695 5.190124 2.167269 3.545539 1.106721 3.989899 2.175964 3.477117 4.115895 6.378936 5.147254 2.347332 4.176250 1.763229 0.000000 4.404740 3.371350 5.744714 3.167800 2.163430 3.546603 1.107320 2.826494 2.169365 4.374072 6.247064 6.710225 3.590875 2.298660 4.293706 4.323944 0.000000 4.272582 2.538597 4.911270 3.524631 2.161869 3.990892 1.111759 3.477680 2.172583 3.724516 5.037040 6.012262 4.287181 2.660255 4.328571 5.013198 1.770370 0.000000 4.445520 4.936348 6.272249 3.501144 4.031519 2.168754 3.475035 1.106564 2.178591 5.095057 7.035759 6.439687 4.139506 4.871034 2.456860 2.527936 3.783496 4.324538 0.000000 4.256488 4.536937 6.277261 2.899746 3.240006 2.177245 2.731114 1.106907 2.177540 4.926517 7.137130 6.715060 3.219121 3.744991 3.089066 2.480977 2.593438 3.773417 1.766971 0.000000 5.009237 4.285089 6.259953 4.011032 3.512473 3.474430 2.171356 2.179568 1.105791 5.021458 6.598977 6.911297 4.813395 4.272458 3.782778 4.326894 2.464590 2.524188 2.468167 2.559590 0.000000 3.742564 3.172121 4.722416 3.196081 2.884464 2.724375 2.170868 2.177895 1.108179 3.632086 5.051563 5.264488 4.233160 3.934101 2.588983 3.765264 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85929 0.94904 0.90198 1.02398 1.11805 1.28199 0.24882 0.33177 0.45876 1.15974 0.83037 0.87585 0.76181 0.88685 1.09027 0.94748 0.01624 0.29095 0.26455 1.15934 0.83094 0.83123 0.74795 0.95276 0.92968 1.14796 0.13294 0.05047 0.36104 1.17449 0.81394 0.74846 0.56369 0.68739 0.91332 0.93603 0.01544 0.08302 0.14613 1.17439 0.81403 0.73368 0.60356 0.82965 0.83824 0.91893 0.05611 0.08013 0.17671 1.17427 0.81420 0.72609 0.61505 0.89202 0.89941 0.88386 0.11609 0.17164 0.15537 1.17428 0.81421 0.72544 0.61829 0.88779 0.90576 0.87582 0.14241 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-11.5990 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,8,7,6,5,4,10,2,3,1/E:(1,2)/CRV:9.3,10.2/rA:28ON2NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s2s3;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350042 0.000000 2.370558 2.414856 0.000000 1.513527 2.411718 3.587307 0.000000 2.388954 1.504993 3.599713 1.563826 0.000000 2.472318 3.233277 4.249425 1.542097 2.616018 0.000000 3.776713 2.548197 4.869807 2.622897 1.542490 3.004558 0.000000 3.833555 3.867980 5.438124 2.564514 2.994899 1.547278 2.536755 0.000000 4.173777 3.268947 5.272134 3.000107 2.582767 2.531057 1.543949 1.545718 0.000000 1.433981 1.317998 1.373572 2.305538 2.250465 3.142065 3.575905 4.238915 4.075161 0.000000 3.731091 2.900207 1.467977 4.744294 4.347558 5.365840 5.405803 6.340917 5.856555 2.449245 0.000000 2.785832 3.739139 1.467199 4.234621 4.692835 4.730768 6.022483 6.125649 6.269307 2.492849 2.516858 0.000000 2.102453 3.322422 4.380404 1.102273 2.237321 2.209614 3.185724 3.052609 3.698802 3.165478 5.600932 4.869331 0.000000 2.828102 2.126050 4.014663 2.189665 1.112252 3.521697 2.161473 3.890804 3.500362 2.768156 4.709411 5.093337 2.403370 0.000000 2.523553 3.038676 3.709833 2.159050 2.954805 1.107295 3.391414 2.167067 2.756578 2.831791 4.725737 4.171366 3.067359 3.978476 0.000000 2.856448 4.186779 4.814760 2.177973 3.550834 1.105682 4.014913 2.205453 3.506045 3.847155 6.068233 4.989360 2.431401 4.314984 1.780343 0.000000 4.346921 3.461246 5.736455 3.019593 2.166198 3.480852 1.109661 2.823322 2.172696 4.393646 6.355443 6.823347 3.210792 2.360150 4.125525 4.325965 0.000000 4.450647 2.669504 5.073840 3.530452 2.153702 3.975401 1.105502 3.505177 2.197126 3.916963 5.311448 6.378330 4.146081 2.555106 4.165907 5.032490 1.781724 0.000000 4.621029 4.728412 6.091361 3.514071 4.036047 2.181046 3.505369 1.106670 2.197302 5.017251 6.966593 6.661796 4.003882 4.978407 2.497792 2.519913 3.809225 4.363362 0.000000 4.285712 4.483502 6.157477 2.847147 3.307215 2.196192 2.772586 1.110104 2.184598 4.877140 7.125093 6.824595 2.937035 3.957216 3.095264 2.558162 2.603696 3.807478 1.779472 0.000000 5.268981 4.245585 6.327399 4.033190 3.528261 3.500919 2.182240 2.195466 1.106843 5.147721 6.809636 7.356288 4.609670 4.311608 3.753114 4.366184 2.472747 2.550923 2.520502 2.545066 0.000000 4.165453 3.029113 4.803909 3.327257 2.884917 2.750357 2.180577 2.178781 1.108062 3.795825 5.232722 5.819126 4.238640 3.918861 2.511143 3.766260 3.087465 2.501004 2.543145 3.096836 1.783505 0.000000 3.914584 2.415587 2.097045 4.632876 3.885737 5.335072 4.778803 6.091544 5.374693 2.499340 1.100526 3.428179 5.503913 4.189974 4.789908 6.181223 5.725311 4.506740 6.786749 6.834342 6.246533 4.789251 0.000000 4.381974 3.771475 2.122248 5.526523 5.146871 6.288536 6.299631 7.332617 6.876443 3.237781 1.107304 2.768117 6.268500 5.325741 5.708231 6.924007 7.184259 6.174222 7.998355 8.059167 7.835154 6.304827 1.804678 0.000000 4.355064 3.528342 2.136340 5.315265 4.996865 5.652534 5.885122 6.574324 6.081972 3.123076 1.109020 2.861243 6.262410 5.527517 4.836812 6.337460 6.912452 5.773370 7.046912 7.471055 6.986996 5.294918 1.795064 1.798136 0.000000 2.267013 3.896460 2.107761 3.725067 4.518951 4.188380 5.880567 5.684489 6.078693 2.582287 3.437463 1.099045 4.205841 4.914323 3.791965 4.249580 6.568969 6.412937 6.214440 6.285121 7.181590 5.775619 4.202568 3.764120 3.831568 0.000000 3.554171 4.335423 2.132822 4.887235 5.374348 5.075588 6.558742 6.426136 6.580738 3.193224 2.815247 1.109463 5.618972 5.925159 4.324217 5.296544 7.438803 6.893053 6.800909 7.237021 7.632749 5.986083 3.814831 3.138487 2.713516 1.796840 0.000000 3.544812 4.442010 2.124179 5.039548 5.408979 5.713156 6.816270 7.115315 7.218420 3.246705 2.808721 1.107947 5.550203 5.625353 5.233429 5.943882 7.569517 7.107890 7.708343 7.750633 8.305925 6.802636 3.763245 2.603406 3.273350 1.794395 1.795622 0.000000 1.8749571 0.5951061 0.5259221 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5217 LenP2D= 17996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.96D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -536.288268919586 -536.306788821813 -0.018519902227 -536.471590520504 -0.164801698691 -536.437161641368 0.034428879136 -536.540634527521 -0.103472886153 -536.545117135105 -0.004482607584 -536.545340624578 -0.000223489473 -536.545381589545 -0.000040964967 -536.545382755968 -0.000001166423 -536.545393356635 -0.000010600667 -536.545393582844 -0.000000226210 -536.545393484760 0.000000098085 -536.545393627688 -0.000000142928 -536.545393633259 -0.000000005571 -536.545393633570 -0.000000000311 -536.545393633600 -0.000000000030 -536.545393633608 -0.000000000009 -536.545393634 17 5.340563368475e+02 -2.764604817236e+03 9.365967058563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26654625e-01 -4.78597557e-01 4.41432722e-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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016930054 -0.010597846 -0.002580765 0.013254602 0.010850966 0.008476130 -0.017646770 0.004291546 0.022086756 0.000600990 -0.006065755 -0.006476291 0.004675585 0.004091756 -0.011142155 -0.004903108 -0.010860596 0.005930539 -0.005259940 0.011176437 -0.000270658 -0.007072485 -0.003450037 0.005267811 -0.003478218 0.002653473 0.005447906 0.003410529 0.000279572 -0.013811769 0.003075004 0.006548344 -0.016740313 0.005068296 -0.006809656 -0.015057343 -0.005293311 0.001955571 0.001738483 0.001469334 -0.001772316 0.007774031 -0.002192459 0.003437867 -0.002985402 -0.000097448 -0.000040203 -0.000541791 -0.002162010 -0.001905261 0.000482891 0.001598792 -0.003755845 -0.003314556 0.000440729 -0.001058716 0.000305177 -0.001031945 0.001869361 -0.001548281 -0.000837108 0.000927645 -0.000364940 0.000970126 -0.001556772 0.000110406 -0.000587579 -0.004545854 0.001425455 0.001580723 -0.001295999 0.000733197 -0.002813026 -0.002736067 0.005482809 0.001287477 0.004718320 0.002438165 -0.002319324 0.002165072 0.006255548 0.001332488 0.001484994 0.000878960 0.022086756 0.006423186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -536.558268584250 -536.558330346831 -0.000061762580 -536.558329647559 0.000000699272 -536.558330797954 -0.000001150395 -536.558289586768 0.000041211186 -536.558289609616 -0.000000022847 -536.558289782552 -0.000000172937 -536.558289840597 -0.000000058044 -536.558289858612 -0.000000018015 -536.558289859052 -0.000000000440 -536.558289859061 -0.000000000009 -536.558289859078 -0.000000000017 -536.558289859 12 5.338763417967e+02 -2.760069786375e+03 9.344917428631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.779148 -14.024145 -13.954748 -9.992826 -9.948317 -9.922227 -9.920012 -9.917563 -9.889923 -9.889824 -9.884143 -9.882956 -0.972050 -0.861794 -0.801026 -0.737934 -0.668133 -0.665365 -0.649963 -0.611819 -0.547666 -0.543448 -0.491924 -0.486542 -0.448866 -0.428795 -0.421074 -0.411667 -0.394215 -0.386385 -0.378911 -0.360259 -0.352170 -0.349052 -0.339827 -0.335790 -0.330445 -0.306574 -0.304539 -0.299910 -0.277516 -0.273938 -0.257897 -0.211427 -0.200184 -0.166075 0.018477 0.047434 0.084522 0.091582 0.102745 0.107409 0.114622 0.115718 0.120644 0.125534 0.139378 0.146201 0.150350 0.163042 0.168379 0.170708 0.177454 0.181229 0.186878 0.191328 0.193862 0.210461 0.211611 0.219240 0.223421 0.230746 0.231692 0.244538 0.253496 0.258060 0.282321 0.286579 0.298275 0.305409 0.311963 0.319562 0.326799 0.331221 0.350050 0.362526 0.364873 0.382527 0.391115 0.411959 0.415106 0.433995 0.441818 0.451179 0.468490 0.473890 0.489988 0.500206 0.513918 0.539066 0.567449 0.602510 0.637737 0.649992 0.670777 0.693566 0.720930 0.738720 0.808726 0.836717 0.851063 0.867825 0.877223 0.924301 0.942226 0.972355 0.977722 0.995812 1.012997 1.026899 1.050445 1.058467 1.080240 1.110012 1.116997 1.120679 1.127597 1.138395 1.153276 1.183160 1.200217 1.215855 1.237243 1.261766 1.372175 1.395139 1.425271 1.439161 1.552913 1.783790 22.427640 22.468569 22.541099 22.583174 22.592584 22.607082 22.658793 22.673967 22.681227 31.510551 31.591172 41.556425 29.116678 22.047228 22.047343 15.956935 15.959062 15.957814 15.958264 15.957645 15.958838 15.956752 15.957545 15.958282 2.281784 1.997126 2.050835 1.425417 1.564392 1.454184 1.503931 1.602291 1.534318 1.418249 1.315862 1.605406 1.344382 1.194984 1.302058 1.079133 1.385714 1.097329 1.337118 1.267899 1.024926 1.383730 1.256506 1.218250 1.262219 1.652378 1.357147 1.287911 1.365228 1.225013 1.568115 2.066159 1.908256 1.767534 2.023493 1.944389 1.499732 1.556535 1.152616 1.313555 1.113253 1.145111 1.201264 1.160193 1.493376 1.091173 1.484427 1.339051 1.187134 1.187232 1.151438 1.260209 1.436738 1.492295 1.393000 1.339010 1.407990 1.207550 1.421372 1.139730 1.307831 1.399453 1.830418 1.719150 1.417728 1.454781 1.562117 1.625064 1.406768 1.121250 1.922769 1.450008 1.818151 1.784867 1.726721 1.720718 1.855111 1.964873 2.371609 2.467931 2.296507 2.546312 2.363030 2.389005 2.291079 1.931957 2.218160 2.576917 2.312639 2.402244 1.674085 2.253265 2.090843 2.151949 1.917858 2.042548 2.453694 2.645089 2.811791 2.947789 2.735346 2.906495 2.932989 2.750691 3.055002 2.897426 2.989227 2.882549 2.847215 2.768054 2.756187 2.635979 2.680616 2.653056 2.615171 2.643623 2.729715 2.749633 2.872264 2.735475 2.685601 2.808336 2.916013 3.394033 3.089907 3.531432 3.986697 5.280238 57.400036 57.418848 57.393341 57.396440 57.408083 57.413393 57.386130 57.372379 57.380886 80.072354 80.068412 105.842908 5.338763417967D+02 PT1668.300S 2018-01-26T11:59:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.306062 -0.124120 -0.144292 -0.081913 -0.225432 -0.447990 -0.436175 -0.393149 -0.398136 0.250284 -0.634098 -0.634389 0.238429 0.222756 0.226835 0.218208 0.192374 0.238143 0.207085 0.196896 0.209993 0.203394 0.269253 0.221512 0.218951 0.271641 0.215384 0.224619 0.00000 -9.92223 -9.92001 -9.91756 -9.88992 -9.88982 -9.88414 -9.88296 -0.97205 -0.86179 -0.80103 -0.73793 -0.66813 -0.66537 -0.64996 -0.61182 -0.54767 -0.54345 -0.49192 -0.48654 -0.44887 -0.42879 -0.42107 -0.41167 -0.39422 -0.38638 -0.37891 -0.36026 -0.35217 -0.34905 -0.33983 -0.33579 -0.33045 -0.30657 -0.30454 -0.29991 -0.27752 -0.27394 -0.25790 -0.21143 -0.20018 -0.16608 0.01848 0.04743 0.08452 0.09158 0.10274 0.10741 0.11462 0.11572 0.12064 0.12553 0.13938 0.14620 0.15035 0.16304 0.16838 0.17071 0.17745 0.18123 0.18688 0.19133 0.19386 0.21046 0.21161 0.21924 0.22342 0.23075 0.23169 0.24454 0.25350 0.25806 0.28232 0.28658 0.29828 0.30541 0.31196 0.31956 0.32680 0.33122 0.35005 0.36253 0.36487 0.38253 0.39112 0.41196 0.41511 0.43399 0.44182 0.45118 0.46849 0.47389 0.48999 0.50021 0.51392 0.53907 0.56745 0.60251 0.63774 0.64999 0.67078 0.69357 0.72093 0.73872 0.80873 0.83672 0.85106 0.86783 0.87722 0.92430 0.94223 0.97235 0.97772 0.99581 1.01300 1.02690 1.05044 1.05847 1.08024 1.11001 1.11700 1.12068 1.12760 1.13839 1.15328 1.18316 1.20022 1.21585 1.23724 1.26177 1.37217 1.39514 1.42527 1.43916 1.55291 1.78379 22.42764 22.46857 22.54110 22.58317 22.59258 22.60708 22.65879 22.67397 22.68123 31.51055 31.59117 41.55642 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77915 -14.02415 -13.95475 -9.99283 -9.94832 -9.92223 -9.92001 -9.91756 -9.88992 -9.88982 -9.88414 -9.88296 -0.97205 -0.86179 -0.80103 -0.73793 -0.66813 -0.66537 -0.64996 -0.61182 -0.54767 -0.54345 -0.49192 -0.48654 -0.44887 -0.42879 -0.42107 -0.41167 -0.39422 -0.38638 -0.37891 -0.36026 -0.35217 -0.34905 -0.33983 -0.33579 -0.33045 -0.30657 -0.30454 -0.29991 -0.27752 -0.27394 -0.25790 -0.21143 -0.20018 -0.16608 0.01848 0.04743 0.08452 0.09158 0.10274 0.10741 0.11462 0.11572 0.12064 0.12553 0.13938 0.14620 0.15035 0.16304 0.16838 0.17071 0.17745 0.18123 0.18688 0.19133 0.19386 0.21046 0.21161 0.21924 0.22342 0.23075 0.23169 0.24454 0.25350 0.25806 0.28232 0.28658 0.29828 0.30541 0.31196 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13245 0.85924 0.95198 0.91476 1.00791 1.13061 1.25678 0.25715 0.35822 0.44743 1.15978 0.83034 0.87471 0.78377 0.88615 1.05443 0.97120 0.07441 0.27768 0.27173 1.15905 0.83130 0.80930 0.68705 0.97055 0.95633 1.18265 0.10684 0.06434 0.38115 1.17453 0.81394 0.74803 0.56944 0.67245 0.90685 0.93897 0.02144 0.07517 0.17034 1.17440 0.81404 0.73193 0.60746 0.84087 0.84460 0.89669 0.06733 0.08917 0.14027 1.17429 0.81422 0.72564 0.61935 0.87768 0.90810 0.87981 0.09987 0.18479 0.13562 1.17429 0.81422 0.72520 0.62686 0.87306 0.91167 0.87682 0.11911 0.18388 0.11429 1.17430 0.81428 0.72286 0.62740 0.87019 0.86852 0.91477 0.12382 0.07461 0.18767 1.17429 0.81428 0.72308 0.63100 0.91512 0.85714 0.88460 0.19050 0.06176 0.14318 1.17449 0.81420 0.79268 0.19584 0.87154 0.81876 0.81327 -0.04471 0.13934 0.14564 1.17425 0.81438 0.73273 0.70425 0.93156 0.83298 0.92345 0.18795 0.13144 0.19325 1.17425 0.81439 0.73209 0.70374 0.91164 0.82631 0.95076 0.17926 0.12470 0.20940 0.51920 0.24519 0.51771 0.25752 0.51100 0.27437 0.51520 0.27006 0.51398 0.29926 0.51178 0.26481 0.51463 0.28325 0.51352 0.29712 0.51515 0.28170 0.51173 0.27897 0.50489 0.21298 0.51157 0.27306 0.51095 0.26933 0.50730 0.21771 0.51110 0.27278 0.51143 0.26759 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.316523 -0.184201 -0.148555 -0.091156 -0.206755 -0.419364 -0.419402 -0.378427 -0.394968 0.278952 -0.626248 -0.626539 0.235613 0.224775 0.214636 0.214743 0.186757 0.223406 0.202126 0.189368 0.203154 0.209305 0.282127 0.215365 0.219727 0.274989 0.216114 0.220982 0.00000 1.47474210e-01 -4.46708381e-01 1.50827623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3748 -1.1354 0.3834 1.2556 -61.9644 -75.6214 -72.1534 0.5731 4.0157 -0.8967 7.9487 -5.7084 -2.2403 0.5731 4.0157 -0.8967 33.2240 -0.1374 -13.2003 0.8301 2.2019 1.2608 -1.8160 1.2388 -3.1912 -0.4315 -2095.7086 -612.0394 -300.8662 -3.6622 -16.4895 1.7325 -1.8871 -17.1055 -5.1985 -453.4847 -413.0115 -154.4494 2.2470 -3.9374 5.0571 0 -536.5582899 4.626E-9 2.809E-5 5.9096493,-4.2440228,-1.6656265,0.4261043,2.9855453,-0.6667099 C01 [X(C9H16N2O1)] 0.1474742 -0.4467084 0.1508276 @ 0.000064208 0.000032858 0.000018056 0.000092090 0.000005491 -0.000022208 0.000096376 -0.000011358 0.000077017 -0.000044751 0.000021044 -0.000044677 -0.000045200 0.000007554 -0.000028104 -0.000043725 -0.000006171 0.000018573 -0.000006291 -0.000056561 0.000003380 0.000017880 -0.000017479 0.000013150 0.000003101 0.000003084 -0.000007559 -0.000095413 -0.000044301 -0.000001432 -0.000023254 0.000026053 0.000001032 -0.000004736 0.000007395 -0.000067034 -0.000019772 0.000002010 0.000001405 -0.000013267 0.000006987 0.000018527 0.000005553 0.000009040 -0.000002641 0.000023167 0.000003762 -0.000006743 -0.000008832 0.000013431 -0.000003333 -0.000000226 0.000003210 0.000002274 -0.000008811 -0.000006539 -0.000013401 -0.000009698 0.000000132 -0.000008783 -0.000000214 0.000013918 -0.000010040 -0.000008889 -0.000009733 0.000014250 0.000010952 -0.000007697 -0.000006234 0.000007105 0.000018806 0.000003713 0.000004098 -0.000019949 0.000007246 0.000005909 0.000004238 0.000017943 -0.000004494 -0.000019661 0.000013497 0.000007132 0.000020433 0.000012124 152.10909999999996 AuxInfo=1/0/N:11,12,9,8,7,6,5,4,10,2,3,1/E:(1,2)/CRV:9.3,10.2/rA:28ON2NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s2s3;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000249029 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,8,7,6,5,4,10,2,3,1/E:(1,2)/CRV:9.3,10.2/rA:28ON2NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s2s3;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31691.inp" -scrdir="/scratch/" chk=000249029-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 000249029 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000218 0.000051 0.017040 0.004121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.1434204431 152 352 152 46 46 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 28 28 28 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,8,7,6,5,4,10,2,3,1/E:(1,2)/CRV:9.3,10.2/rA:28ON2NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s2s3;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350041 0.000000 2.370558 2.414854 0.000000 1.513527 2.411718 3.587307 0.000000 2.388954 1.504993 3.599712 1.563825 0.000000 2.472319 3.233278 4.249425 1.542097 2.616018 0.000000 3.776713 2.548198 4.869806 2.622897 1.542491 3.004558 0.000000 3.833556 3.867981 5.438124 2.564514 2.994899 1.547278 2.536755 0.000000 4.173777 3.268947 5.272134 3.000107 2.582768 2.531057 1.543949 1.545718 0.000000 1.433980 1.317998 1.373572 2.305537 2.250465 3.142065 3.575905 4.238915 4.075161 0.000000 3.731090 2.900206 1.467977 4.744293 4.347557 5.365840 5.405803 6.340917 5.856554 2.449246 0.000000 2.785832 3.739139 1.467200 4.234620 4.692835 4.730768 6.022483 6.125649 6.269308 2.492850 2.516859 0.000000 2.102453 3.322422 4.380404 1.102274 2.237322 2.209614 3.185725 3.052609 3.698802 3.165478 5.600932 4.869331 0.000000 2.828102 2.126051 4.014663 2.189665 1.112251 3.521698 2.161473 3.890804 3.500361 2.768156 4.709411 5.093338 2.403370 0.000000 2.523553 3.038676 3.709832 2.159049 2.954805 1.107296 3.391414 2.167068 2.756578 2.831791 4.725737 4.171366 3.067359 3.978476 0.000000 2.856449 4.186779 4.814760 2.177974 3.550834 1.105682 4.014913 2.205453 3.506046 3.847154 6.068233 4.989360 2.431401 4.314985 1.780343 0.000000 4.346921 3.461247 5.736455 3.019594 2.166199 3.480853 1.109662 2.823322 2.172696 4.393647 6.355443 6.823348 3.210792 2.360150 4.125526 4.325966 0.000000 4.450646 2.669504 5.073840 3.530452 2.153701 3.975401 1.105501 3.505177 2.197127 3.916963 5.311448 6.378330 4.146080 2.555104 4.165908 5.032490 1.781724 0.000000 4.621030 4.728412 6.091360 3.514071 4.036047 2.181045 3.505369 1.106669 2.197302 5.017250 6.966593 6.661796 4.003882 4.978407 2.497793 2.519913 3.809225 4.363362 0.000000 4.285712 4.483503 6.157476 2.847147 3.307216 2.196191 2.772586 1.110104 2.184597 4.877139 7.125092 6.824595 2.937035 3.957216 3.095264 2.558162 2.603697 3.807478 1.779472 0.000000 5.268981 4.245586 6.327398 4.033190 3.528261 3.500919 2.182240 2.195466 1.106843 5.147721 6.809636 7.356289 4.609669 4.311607 3.753114 4.366184 2.472747 2.550924 2.520502 2.545066 0.000000 4.165453 3.029113 4.803909 3.327256 2.884917 2.750357 2.180577 2.178782 1.108063 3.795824 5.232721 5.819126 4.238640 3.918860 2.511143 3.766261 3.087465 2.501004 2.543146 3.096837 1.783506 0.000000 3.914584 2.415587 2.097045 4.632876 3.885737 5.335073 4.778803 6.091544 5.374693 2.499341 1.100526 3.428179 5.503914 4.189974 4.789908 6.181224 5.725312 4.506741 6.786750 6.834342 6.246534 4.789251 0.000000 4.381974 3.771475 2.122248 5.526522 5.146870 6.288537 6.299631 7.332618 6.876444 3.237782 1.107305 2.768117 6.268500 5.325741 5.708231 6.924007 7.184260 6.174222 7.998355 8.059166 7.835155 6.304826 1.804677 0.000000 4.355064 3.528341 2.136340 5.315265 4.996865 5.652534 5.885122 6.574325 6.081973 3.123077 1.109020 2.861243 6.262410 5.527517 4.836812 6.337461 6.912453 5.773370 7.046912 7.471055 6.986996 5.294918 1.795065 1.798136 0.000000 2.267014 3.896460 2.107762 3.725067 4.518951 4.188381 5.880567 5.684490 6.078694 2.582288 3.437463 1.099045 4.205841 4.914323 3.791965 4.249580 6.568970 6.412937 6.214440 6.285121 7.181590 5.775619 4.202568 3.764120 3.831568 0.000000 3.554171 4.335422 2.132823 4.887235 5.374348 5.075588 6.558742 6.426136 6.580738 3.193224 2.815248 1.109463 5.618972 5.925159 4.324217 5.296544 7.438804 6.893053 6.800909 7.237021 7.632750 5.986083 3.814832 3.138487 2.713516 1.796840 0.000000 3.544812 4.442009 2.124179 5.039547 5.408978 5.713156 6.816270 7.115315 7.218420 3.246705 2.808721 1.107946 5.550203 5.625353 5.233428 5.943882 7.569517 7.107889 7.708343 7.750633 8.305925 6.802636 3.763245 2.603406 3.273349 1.794395 1.795622 0.000000 C9H16N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,8,7,6,5,4,10,2,3,1/E:(1,2)/CRV:9.3,10.2/rA:28ON2NCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6;s7s8;s1s2s3;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8749572 0.5951061 0.5259221 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= 5460 NPrTT= 27328 LenC2= 5217 LenP2D= 17996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.96D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -536.307718519809 -536.312211749932 -0.004493230124 -536.481060118667 -0.168848368735 -536.462933439555 0.018126679112 -536.550355864507 -0.087422424952 -536.558047132937 -0.007691268430 -536.558270093536 -0.000222960598 -536.558322869775 -0.000052776239 -536.558324339682 -0.000001469907 -536.558265263217 0.000059076465 -536.558265405440 -0.000000142223 -536.558265351691 0.000000053749 -536.558265472566 -0.000000120875 -536.558265478566 -0.000000006000 -536.558265478736 -0.000000000171 -536.558265478793 -0.000000000057 -536.558265478782 0.000000000011 -536.558265479 17 5.338764440531e+02 -2.760069957219e+03 9.344918272444e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.52D+02 7.38D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 3.96D+01 2.34D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 9.47D-02 4.06D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 3.07D-05 6.69D-04. 41 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 1.84D-09 4.39D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 1.29D-13 5.40D-08. 1 vectors produced by pass 6 Test12= 5.60D-15 1.15D-09 XBig12= 1.57D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.967 -3.351 101.677 7.352 -0.370 88.720 211.619 -16.810 177.091 17.623 3.973 147.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1181.900S 2018-01-26T12:04:24.000+01:00 -18.77914 -14.02415 -13.95475 -9.99282 -9.94832 -9.92223 -9.92001 -9.91756 -9.88992 -9.88982 -9.88414 -9.88295 -0.97205 -0.86179 -0.80103 -0.73793 -0.66813 -0.66537 -0.64996 -0.61182 -0.54766 -0.54345 -0.49192 -0.48654 -0.44887 -0.42879 -0.42107 -0.41167 -0.39422 -0.38638 -0.37891 -0.36026 -0.35217 -0.34905 -0.33983 -0.33579 -0.33044 -0.30657 -0.30454 -0.29991 -0.27752 -0.27394 -0.25790 -0.21143 -0.20018 -0.16608 0.01848 0.04744 0.08452 0.09159 0.10275 0.10741 0.11462 0.11572 0.12065 0.12554 0.13938 0.14621 0.15035 0.16304 0.16839 0.17072 0.17748 0.18124 0.18688 0.19133 0.19387 0.21046 0.21161 0.21925 0.22342 0.23075 0.23170 0.24454 0.25350 0.25807 0.28235 0.28658 0.29829 0.30542 0.31197 0.31956 0.32680 0.33122 0.35004 0.36254 0.36487 0.38253 0.39112 0.41197 0.41511 0.43400 0.44185 0.45120 0.46849 0.47389 0.48999 0.50022 0.51390 0.53908 0.56745 0.60251 0.63774 0.64999 0.67078 0.69356 0.72095 0.73873 0.80874 0.83672 0.85107 0.86783 0.87723 0.92431 0.94224 0.97234 0.97772 0.99582 1.01300 1.02690 1.05044 1.05846 1.08025 1.11002 1.11699 1.12068 1.12760 1.13839 1.15328 1.18316 1.20023 1.21586 1.23724 1.26179 1.37217 1.39515 1.42528 1.43918 1.55292 1.78380 22.42764 22.46857 22.54110 22.58317 22.59259 22.60708 22.65879 22.67397 22.68123 31.51055 31.59117 41.55643 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.316554 -0.184305 -0.148615 -0.091325 -0.206516 -0.419317 -0.419488 -0.378426 -0.394904 0.279130 -0.626213 -0.626494 0.235633 0.224721 0.214621 0.214746 0.186756 0.223405 0.202125 0.189361 0.203147 0.209284 0.282113 0.215350 0.219718 0.274967 0.216107 0.220973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.316554 -0.184305 -0.148615 0.144308 0.018204 0.010051 -0.009327 0.013060 0.017527 0.279130 0.090968 0.085553 0.00000 1.53451097e-01 -4.39093633e-01 1.66541781e-01 1.41966888e+02 -3.35055385e+00 1.01677435e+02 7.35173916e+00 -3.70421702e-01 8.87200421e+01 -7.7673 -0.0007 -0.0006 -0.0001 1.8855 17.6607 56.3289 70.6929 97.2827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.1048 70.6307 97.2075 122.3773 129.1301 163.3540 196.5358 229.5794 285.5839 332.7436 350.8516 390.4206 407.7677 454.3262 525.6719 541.7627 616.5820 661.3277 704.1718 762.0587 805.6165 826.6791 856.5527 872.2798 883.4608 925.9621 950.7871 970.5817 997.1392 1053.8611 1066.6863 1068.5229 1099.3862 1105.8662 1116.2486 1132.3003 1146.9185 1168.4052 1187.2283 1233.6346 1241.8639 1253.5853 1271.5290 1289.5013 1313.9252 1318.0881 1332.5418 1342.6237 1349.9237 1365.7640 1381.2931 1422.6691 1435.8334 1450.9712 1462.5870 1469.9071 1470.5163 1476.2887 1476.9752 1484.1384 1494.2265 1664.5812 2930.4607 2949.6597 2957.2155 2968.1705 2976.5190 2982.7330 2991.2965 3017.1203 3027.0669 3034.9433 3040.9818 3047.3344 3052.5601 3072.1611 3114.3992 3129.5757 1.5359 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