Gaussian 09 GINC-KIMIK2123 CBGUSER 000087236 EM64L-G09RevD.01 16-Jun-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 142.09109999999998 0 1 AuxInfo=1/0/N:8,6,4,5,10,11,7,9,3,2,1/CRV:6.2,8.3,9.1,10.1/rA:24OO1N1CCCCCC3CC2HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2;s9;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2472.inp" -scrdir="/scratch/" chk=000087236.chk nprocshared=8 mem=31GB #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 000087236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 7 9 9 11 5 6 12 13 7 14 15 8 16 17 18 19 20 21 22 10 11 23 24 1.4208 1.3716 1.2236 1.1604 1.5271 1.5284 1.0968 1.0969 1.5221 1.0972 1.0973 1.5204 1.0961 1.0963 1.0964 1.0964 1.0947 1.0946 1.0945 1.509 1.4675 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 1 1 1 5 5 18 6 6 6 20 20 21 1 1 2 9 9 9 11 11 23 1 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 10 10 10 10 10 10 9 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 2 10 10 11 23 24 23 24 24 115.917 111.3376 109.6487 109.516 109.6577 109.4606 107.1247 111.6733 110.2675 110.2451 109.4249 109.2096 105.8471 111.4944 109.8461 109.8909 109.227 109.0587 107.2215 108.8595 109.3928 109.4682 110.0164 109.9931 109.0963 111.0076 110.9927 110.2606 108.3195 108.0737 108.0806 125.3616 109.1864 125.4519 112.0669 108.3172 108.3356 109.6134 109.5217 108.9236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 3 3 11 11 10 10 2 2 -1 -2 180.2176 estimate D2E/DX2|estimate D2E/DX2 179.9683 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 9 9 9 7 7 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 2 2 2 1 1 1 1 1 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 9 9 9 9 9 9 7 7 7 9 9 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 10 10 10 10 10 10 5 18 19 2 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 11 23 24 11 23 24 179.9976 -59.7569 59.7351 0.0017 179.9531 -178.2783 59.8351 -56.6813 60.1905 -61.696 -178.2124 -57.0846 -178.9711 64.5124 178.6132 -60.1613 57.5696 -59.8609 61.3645 179.0955 57.3871 178.6125 -63.6565 179.369 59.5094 -60.6933 -58.2602 -178.1197 61.6775 57.1753 -62.6842 177.113 -60.3467 60.183 179.9178 178.0681 -61.4022 58.3325 61.1812 -178.2891 -58.5544 -179.0133 59.9399 -58.0685 0.9381 -120.1088 121.8829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 3801 LenP2D= 12924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.93D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00405 0.00471 0.00495 0.00640 0.01415 0.02064 0.03553 0.03576 0.03707 0.04225 0.04525 0.04788 0.04870 0.04922 0.05421 0.05559 0.05561 0.05593 0.07289 0.07535 0.07975 0.08199 0.08368 0.08403 0.10774 0.12076 0.12212 0.12241 0.13610 0.15954 0.16000 0.16010 0.16093 0.16686 0.19824 0.21618 0.21932 0.22190 0.22459 0.22803 0.24350 0.25711 0.29273 0.29625 0.30085 0.30440 0.31331 0.33677 0.33968 0.33990 0.34035 0.34077 0.34087 0.34105 0.34160 0.34240 0.34263 0.34272 0.34283 0.34733 0.34983 0.36274 0.48661 0.92324 1.21368 RFO step: Lambda=-2.63867266D-08. 1 2 0.00035979 0.00000011 0.00000010 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.83667 2.62776 2.35352 2.25134 2.92457 2.92166 2.09715 2.09713 2.88626 2.09179 2.09179 2.91703 2.09543 2.09545 2.08911 2.08913 2.09056 2.09055 2.08850 2.90434 2.77417 2.09025 2.08998 2.02637 1.96503 1.91462 1.91468 1.90495 1.90492 1.85644 1.94621 1.91663 1.91666 1.90764 1.90779 1.86718 1.96761 1.90544 1.90545 1.91310 1.91304 1.85583 1.87032 1.88665 1.88683 1.96331 1.96327 1.89056 1.93802 1.93807 1.94407 1.87880 1.88107 1.88107 2.17821 1.88678 2.21819 1.98241 1.89207 1.89296 1.91905 1.91983 1.85273 3.16392 3.14169 3.13852 -1.02457 1.01837 0.00089 -3.13926 3.14101 1.02382 -1.02478 1.01603 -1.10116 3.13343 -1.01719 -3.13438 1.10021 -3.14115 -1.01055 1.01150 -1.01069 1.11990 -3.14123 1.01153 -3.14106 -1.11900 -3.14077 1.07129 -1.06945 -1.01836 -3.08948 1.05296 1.01987 -1.05126 3.09118 -1.04424 1.04556 -3.14091 3.11267 -1.08071 1.01600 1.08201 -3.11138 -1.01467 -3.13042 1.01423 -0.99024 0.01266 -2.12587 2.15284 -0.00003 -0.00007 0.00004 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00017 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00014 -0.00015 0.00007 0.00008 0.00006 0.00008 0.00009 0.00008 0.00007 0.00008 0.00006 -0.00006 -0.00008 -0.00005 -0.00007 -0.00009 -0.00006 -0.00007 -0.00008 -0.00005 -0.00003 -0.00007 -0.00001 -0.00003 -0.00007 -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00014 0.00015 0.00013 -0.00015 -0.00014 -0.00016 0.00001 -0.00014 0.00003 0.00002 0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00011 0.00006 -0.00001 0.00000 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00005 -0.00003 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00008 -0.00009 -0.00010 0.00008 0.00005 -0.00003 -0.00005 0.00007 0.00002 0.00000 -0.00014 -0.00018 -0.00012 -0.00003 -0.00005 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00013 -0.00014 -0.00013 -0.00015 -0.00016 -0.00016 -0.00014 -0.00015 -0.00014 -0.00018 -0.00019 -0.00019 -0.00017 -0.00017 -0.00017 -0.00020 -0.00020 -0.00020 0.00002 0.00004 0.00003 0.00004 0.00006 0.00005 0.00002 0.00004 0.00003 -0.00049 -0.00045 -0.00060 -0.00051 -0.00047 -0.00062 -0.00016 -0.00017 0.00004 0.00004 0.00001 0.00004 0.00001 0.00001 0.00003 0.00003 0.00003 0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00010 0.00009 -0.00001 0.00000 0.00008 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00005 0.00003 -0.00007 -0.00004 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00005 -0.00008 -0.00014 0.00009 0.00006 -0.00002 -0.00005 0.00008 0.00005 -0.00007 -0.00014 -0.00018 -0.00012 0.00010 -0.00020 0.00009 0.00010 0.00007 0.00012 0.00013 0.00011 0.00009 0.00010 0.00007 -0.00019 -0.00022 -0.00018 -0.00022 -0.00025 -0.00021 -0.00020 -0.00023 -0.00020 -0.00021 -0.00025 -0.00019 -0.00020 -0.00024 -0.00018 -0.00023 -0.00027 -0.00021 0.00001 0.00004 0.00002 0.00004 0.00006 0.00005 0.00001 0.00004 0.00002 -0.00035 -0.00030 -0.00047 -0.00066 -0.00061 -0.00078 2.83651 2.62758 2.35356 2.25138 2.92458 2.92170 2.09716 2.09714 2.88629 2.09181 2.09181 2.91708 2.09544 2.09546 2.08912 2.08914 2.09057 2.09057 2.08853 2.90444 2.77426 2.09024 2.08998 2.02645 1.96501 1.91461 1.91470 1.90493 1.90492 1.85646 1.94620 1.91665 1.91670 1.90762 1.90777 1.86718 1.96764 1.90542 1.90544 1.91307 1.91303 1.85587 1.87034 1.88670 1.88685 1.96324 1.96323 1.89058 1.93802 1.93808 1.94405 1.87882 1.88107 1.88107 2.17824 1.88684 2.21811 1.98228 1.89216 1.89302 1.91903 1.91978 1.85281 3.16397 3.14162 3.13837 -1.02475 1.01825 0.00099 -3.13946 3.14109 1.02392 -1.02471 1.01615 -1.10102 3.13354 -1.01711 -3.13428 1.10028 -3.14134 -1.01077 1.01132 -1.01092 1.11965 -3.14144 1.01132 -3.14129 -1.11920 -3.14098 1.07104 -1.06965 -1.01856 -3.08972 1.05278 1.01964 -1.05153 3.09097 -1.04423 1.04560 -3.14089 3.11271 -1.08065 1.01604 1.08201 -3.11134 -1.01465 -3.13077 1.01393 -0.99071 0.01200 -2.12648 2.15206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.001509 0.000360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.107619e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 7 9 9 11 5 6 12 13 7 14 15 8 16 17 18 19 20 21 22 10 11 23 24 1.5011 1.3905 1.2454 1.1914 1.5476 1.5461 1.1098 1.1098 1.5273 1.1069 1.1069 1.5436 1.1089 1.1089 1.1055 1.1055 1.1063 1.1063 1.1052 1.5369 1.468 1.1061 1.106 -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 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 7 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 1 1 1 5 5 18 6 6 6 20 20 21 1 1 2 9 9 9 11 11 23 1 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 10 10 10 10 10 10 9 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 2 10 10 11 23 24 23 24 24 116.1022 112.5877 109.6996 109.7029 109.1455 109.144 106.3661 111.5095 109.8149 109.8167 109.2996 109.3083 106.9817 112.7358 109.1736 109.174 109.6123 109.6093 106.3311 107.1614 108.0973 108.1072 112.4895 112.487 108.3214 111.0405 111.0431 111.3871 107.6471 107.7773 107.7775 124.8025 108.1047 127.0928 113.584 108.4077 108.4585 109.9534 109.9981 106.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 3 11 10 2 -1 181.2792 -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 9 9 9 7 7 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 2 2 1 1 1 1 1 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 9 9 9 9 9 7 7 7 9 9 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 10 10 10 10 10 5 18 19 2 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 11 23 24 11 23 179.8238 -58.7035 58.3484 0.051 -179.8663 179.9664 58.6605 -58.7155 58.2142 -63.0918 179.5322 -58.2809 -179.5869 63.0371 -179.9745 -57.9004 57.9549 -57.9085 64.1656 -179.9791 57.9563 -179.9695 -64.1143 -179.9526 61.3806 -61.2752 -58.3475 -177.0142 60.33 58.4341 -60.2326 177.1115 -59.8304 59.9062 -179.9612 178.343 -61.9203 58.2123 61.9945 -178.2689 -58.1363 -179.3599 58.1112 -56.7365 0.7253 -121.8036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:8,6,4,5,10,11,7,9,3,2,1/CRV:6.2,8.3,9.1,10.1/rA:24OO1N1CCCCCC3CC2HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2;s9;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306743 0.000000 4.755422 3.517050 0.000000 3.757174 5.148524 8.370190 0.000000 2.394467 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8.677290 1.109765 2.187370 2.178847 2.775904 2.797005 5.151329 6.455103 7.639707 0.000000 4.146707 5.259021 8.675815 1.109752 2.187404 2.178817 2.776481 2.797353 5.153681 6.458042 7.639906 1.776844 0.000000 2.652048 4.659794 7.369175 2.186738 1.106926 2.812395 2.162318 4.250635 3.970026 4.824817 6.213938 2.543070 3.102935 0.000000 2.652909 4.662555 7.366845 2.186761 1.106926 2.812856 2.162429 4.251217 3.972451 4.828267 6.213626 3.102930 2.542776 1.779410 0.000000 5.118376 6.953734 9.916610 2.178536 2.796724 1.108856 4.213375 2.182059 6.433350 7.375367 8.765576 2.532030 3.092576 2.579324 3.132719 0.000000 5.119527 6.956303 9.915723 2.178547 2.797165 1.108863 4.214016 2.182026 6.435596 7.378416 8.766181 3.092612 2.531661 3.132706 2.580304 1.774998 0.000000 2.122834 2.727247 6.112611 2.836576 2.201515 4.275152 1.105507 5.301098 2.708086 4.108303 5.132945 3.166724 2.616515 3.103264 2.537715 4.802443 4.459391 0.000000 2.122973 2.723212 6.116620 2.835708 2.201496 4.274200 1.105522 5.299661 2.705686 4.105591 5.134589 2.614900 3.166281 2.538173 3.103368 4.458185 4.802200 1.792398 0.000000 6.590809 7.842962 11.255925 2.839492 4.278835 2.198368 5.273783 1.106274 7.704523 8.946305 10.193236 3.160015 2.610803 4.816162 4.474775 3.108563 2.548343 5.227242 5.523326 0.000000 6.590470 7.841493 11.257386 2.840123 4.279004 2.198399 5.273968 1.106274 7.703308 8.944327 10.193343 2.611127 3.161547 4.474110 4.816826 2.547938 3.108550 5.525366 5.225935 1.785975 0.000000 7.206282 8.786661 12.021973 3.535530 4.769721 2.201918 6.054297 1.105185 8.459120 9.550579 10.898614 3.813117 3.813032 4.937110 4.937538 2.528754 2.528232 6.287969 6.286781 1.786579 1.786580 0.000000 2.599493 3.184771 3.205268 6.293556 4.830971 7.322061 4.027143 8.744646 2.158518 1.106110 2.118216 6.483593 6.726017 4.613632 4.948625 7.181509 7.401410 4.609765 4.246844 9.094911 8.916234 9.507525 0.000000 2.589421 3.192714 3.205712 6.286331 4.821006 7.312703 4.021270 8.737235 2.159078 1.105971 2.118673 6.716252 6.482762 4.931086 4.607134 7.386148 7.175260 4.248891 4.601954 8.913501 9.085633 9.498822 1.768431 0.000000 6.0172758 0.2753004 0.2659099 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= 131 131 131 131 131 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 3775 LenP2D= 12788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.19D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.859954460845 -516.783336846920 0.076617613925 -517.048266412558 -0.264929565638 -517.028619131189 0.019647281369 -517.108651030046 -0.080031898857 -517.152816537658 -0.044165507612 -517.153489598697 -0.000673061039 -517.153837036635 -0.000347437938 -517.153840049397 -0.000003012762 -517.153948502997 -0.000108453600 -517.153948454797 0.000000048200 -517.153948561182 -0.000000106385 -517.153948583897 -0.000000022714 -517.153948588674 -0.000000004777 -517.153948589211 -0.000000000537 -517.153948589245 -0.000000000034 -517.153948589247 -0.000000000003 -517.153948589 17 5.152780300792e+02 -2.333902142580e+03 7.376586529747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 4160749568 MDV= 4117274993 LenX= 4117274993 LenY= 4117256056 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04974122e+00 -1.14709370e+00 -2.99394484e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018530877 -0.026106572 -0.000006659 0.000143122 0.035311925 -0.000157505 0.063281296 0.027710501 0.001350141 0.002746640 -0.006295329 0.000418746 0.006238265 -0.002207794 0.000051461 -0.000323267 0.004083570 -0.000084585 -0.032244611 0.013663305 -0.000519008 -0.005954809 -0.001502664 -0.000053036 0.005617871 -0.018022338 0.000240796 0.010883796 0.000563592 0.000484463 -0.060612176 -0.028101231 -0.001480952 -0.000938715 0.005353083 -0.005825297 -0.000717046 0.005525485 0.005781413 -0.000113899 -0.003135646 -0.006182280 -0.000303383 -0.003069643 0.006178641 0.001256501 -0.005583335 -0.005557315 0.001809965 -0.005454211 0.005411184 0.000793453 0.006689634 0.003740812 0.000994364 0.006759546 -0.003721749 -0.000860751 0.004815315 0.005328872 -0.001307638 0.004930311 -0.005318528 -0.007543462 -0.002068254 0.000208718 -0.000572585 -0.006903543 -0.003072973 -0.000803809 -0.006955707 0.002784641 0.063281296 0.013999610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -517.162919408771 -517.162973934856 -0.000054526085 -517.162974083524 -0.000000148668 -517.162974110523 -0.000000026998 -517.163061841514 -0.000087730991 -517.163061293427 0.000000548087 -517.163061959397 -0.000000665970 -517.163061960183 -0.000000000786 -517.163061969759 -0.000000009576 -517.163061970077 -0.000000000318 -517.163061970110 -0.000000000034 -517.163061970138 -0.000000000028 -517.163061970 12 5.145578504280e+02 -2.313425048875e+03 7.279299800741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 4160749568 MDV= 4117274993 LenX= 4117274993 LenY= 4117256056 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= 9316 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 O O O O O O O O O O O O O O O O O O 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 -18.825278 -18.782810 -14.023305 -10.055283 -9.972534 -9.968526 -9.959465 -9.911416 -9.906612 -9.901777 -9.889207 -1.028963 -0.953168 -0.845104 -0.754241 -0.735915 -0.695406 -0.633686 -0.568871 -0.537659 -0.526529 -0.474076 -0.473709 -0.466389 -0.444768 -0.415410 -0.414357 -0.386551 -0.380422 -0.376285 -0.348527 -0.344616 -0.320871 -0.311351 -0.308242 -0.304372 -0.301427 -0.299479 -0.294953 -0.290140 -0.275328 -0.248927 -0.066426 -0.024368 -0.016815 0.029580 0.066457 0.076083 0.080043 0.092887 0.119475 0.123857 0.131795 0.136422 0.145916 0.152422 0.158627 0.162969 0.170071 0.174115 0.174559 0.184454 0.188458 0.195247 0.211702 0.227487 0.227680 0.241368 0.243839 0.263882 0.266890 0.284145 0.290554 0.292539 0.306665 0.317135 0.330417 0.330924 0.340037 0.354959 0.368638 0.384392 0.413042 0.417481 0.454261 0.464214 0.475681 0.480056 0.496351 0.500062 0.505569 0.534945 0.585938 0.611925 0.646043 0.679028 0.735093 0.753650 0.794034 0.821297 0.836683 0.855923 0.893015 0.899873 0.921895 0.932239 0.968680 0.980090 0.992128 0.994560 1.047429 1.071795 1.074564 1.115842 1.121705 1.124827 1.137722 1.151088 1.184154 1.283885 1.304552 1.314102 1.432833 1.625297 1.718259 22.343034 22.463888 22.491204 22.546015 22.597910 22.605625 22.644624 22.656579 31.472815 41.485197 41.517956 29.115646 29.116905 22.047950 15.957700 15.955299 15.958939 15.950016 15.957169 15.958543 15.958924 15.957676 2.493934 2.817795 2.219429 1.512586 1.453115 1.470675 1.556570 1.600325 1.428915 1.425190 1.462424 1.672662 1.097528 0.917233 2.191132 1.003475 1.364347 1.231229 1.325190 1.303536 1.494622 1.747950 1.166755 1.963141 1.420408 1.500359 1.480771 1.357700 1.028338 2.213155 2.423669 2.279141 1.872388 1.742919 2.096631 1.312516 0.979463 1.160301 1.166638 1.490892 1.177082 1.264831 1.745074 0.982497 1.856836 1.201075 1.308445 0.995574 1.365708 1.359259 1.263287 1.260566 1.416485 1.464727 1.375035 1.570899 1.444333 1.260565 1.759270 1.220992 1.178791 1.386432 1.138047 2.127912 1.748469 1.333039 1.912848 1.508397 1.966562 1.195085 1.856642 1.228142 2.344248 2.293645 1.607035 2.612731 2.770014 2.534096 1.170897 2.141362 2.132473 2.099378 2.323935 2.124422 2.107597 2.527895 2.877117 3.122015 2.671660 2.943267 3.100900 3.090736 2.999529 3.515026 2.893814 3.004912 3.103604 2.951286 2.400902 2.590920 2.585271 2.571421 3.149811 2.549022 2.579048 2.785548 2.577762 2.589701 2.705292 3.851352 2.943744 2.818337 5.059309 5.241828 57.408362 57.411240 57.407554 57.408644 57.391378 57.395816 57.384121 57.370228 80.061346 105.850273 105.841684 5.145578504280D+02 PT801S 2017-06-16T14:29:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C H H H H H H H H H H H H H -0.227083 -0.189933 0.026816 -0.349879 -0.398398 -0.362891 -0.289955 -0.697130 0.274531 -0.555529 -0.127388 0.197165 0.193668 0.214351 0.212719 0.203515 0.202615 0.226856 0.227200 0.212941 0.213085 0.221350 0.285871 0.285504 0.00000 -9.96853 -9.95947 -9.91142 -9.90661 -9.90178 -9.88921 -1.02896 -0.95317 -0.84510 -0.75424 -0.73592 -0.69541 -0.63369 -0.56887 -0.53766 -0.52653 -0.47408 -0.47371 -0.46639 -0.44477 -0.41541 -0.41436 -0.38655 -0.38042 -0.37629 -0.34853 -0.34462 -0.32087 -0.31135 -0.30824 -0.30437 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-0.14963 -0.23326 0.08112 0.00344 -0.28000 0.54792 0.03517 -0.14368 0.22728 -0.13482 -0.02515 -0.08266 -0.00376 -0.08169 -0.05424 0.00930 -0.00354 -0.03287 -0.00001 -0.02276 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13241 0.85926 0.95183 0.89981 0.97704 1.18199 1.25393 0.15261 0.38948 0.46447 1.13256 0.85912 0.98088 0.85508 1.30820 1.05782 1.00410 0.43600 0.20403 0.36828 1.16047 0.82959 0.95718 0.75119 1.03644 0.84133 0.82239 0.16803 0.21258 0.21930 1.17431 0.81428 0.72426 0.61441 0.85199 0.88012 0.91985 0.04672 0.13518 0.18469 1.17427 0.81422 0.72488 0.61788 0.85284 0.88364 0.93394 0.04902 0.12900 0.20323 1.17431 0.81429 0.72486 0.60777 0.85050 0.87966 0.91991 0.04422 0.14000 0.19562 1.17446 0.81413 0.74944 0.62676 0.73881 0.85310 0.97888 0.02496 0.09768 0.22071 1.17426 0.81437 0.72469 0.68600 0.88154 0.90135 0.91798 0.16223 0.19947 0.22866 1.17464 0.81407 0.80762 0.21798 0.83093 0.87437 0.73102 0.04301 0.05216 0.17049 1.17417 0.81420 0.72701 0.68161 0.83219 0.91833 0.97172 0.07650 0.14931 0.19770 1.17462 0.81390 0.78299 0.31671 0.92159 0.80709 0.78235 0.10924 0.18494 0.21184 0.51280 0.29536 0.51281 0.29529 0.51172 0.27706 0.51172 0.27693 0.51387 0.28827 0.51386 0.28826 0.51249 0.25527 0.51246 0.25530 0.51063 0.27808 0.51063 0.27808 0.51102 0.26902 0.49741 0.21658 0.49745 0.21653 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.262842 -0.206099 0.001488 -0.345815 -0.382914 -0.351148 -0.278931 -0.690542 0.283705 -0.542741 -0.105269 0.191840 0.191903 0.211226 0.211342 0.197864 0.197879 0.232248 0.232241 0.211289 0.211292 0.219959 0.286006 0.286019 0.00000 -2.19718602e+00 -1.07807992e+00 2.21396107e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5847 -2.7402 0.0056 6.2207 -91.5781 -68.7244 -63.7882 -10.2608 0.0342 0.0973 -16.8812 5.9725 10.9087 -10.2608 0.0342 0.0973 -144.1145 -5.7123 0.5584 14.8450 -32.5971 0.5716 18.9382 0.3941 0.2952 0.2516 -6158.6235 -273.2759 -100.1182 -46.3550 11.1998 7.1434 0.3765 8.7570 0.2522 -881.5818 -839.3105 -53.1703 0.5963 3.1079 1.9663 0 -517.163062 5.442E-9 2.09E-5 -12.5507652,4.4403993,8.110366,-7.6286544,0.02544,0.0723282 C01 [X(C8H13N1O2)] -2.197186 -1.0780799 0.002214 @ 0.000043273 0.000060912 0.000006290 0.000014373 0.000040420 0.000017106 0.000060720 0.000021423 -0.000001588 0.000010020 0.000006111 0.000003129 -0.000007686 -0.000000035 0.000000693 0.000002461 -0.000010538 0.000000977 0.000028695 -0.000019053 0.000000249 -0.000007150 0.000006628 -0.000000207 -0.000096758 -0.000054988 -0.000032619 -0.000013762 -0.000046591 0.000000321 -0.000038116 0.000000870 0.000005083 -0.000000777 0.000000597 -0.000004588 -0.000002041 0.000002788 0.000003904 0.000002348 -0.000001522 -0.000008115 0.000004307 -0.000005350 0.000004423 0.000000077 0.000001243 -0.000007910 0.000000820 -0.000002368 0.000003941 -0.000005582 0.000000086 0.000004426 0.000000687 -0.000000169 -0.000001717 0.000000295 0.000001810 0.000005943 -0.000001098 0.000002471 -0.000005222 -0.000007431 -0.000007518 -0.000001133 0.000002740 0.000001653 0.000001150 0.000009585 0.000001120 0.000005463 142.09109999999998 AuxInfo=1/0/N:8,6,4,5,10,11,7,9,3,2,1/CRV:6.2,8.3,9.1,10.1/rA:24OO1N1CCCCCC3CC2HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2;s9;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000087236 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:8,6,4,5,10,11,7,9,3,2,1/CRV:6.2,8.3,9.1,10.1/rA:24OO1N1CCCCCC3CC2HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2;s9;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1645.inp" -scrdir="/scratch/" chk=000087236-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 000087236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000097 0.000021 0.022674 0.005369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491590e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.7741714144 136 316 136 42 42 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 24 24 24 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 0 142.09109999999998 AuxInfo=1/0/N:8,6,4,5,10,11,7,9,3,2,1/CRV:6.2,8.3,9.1,10.1/rA:24OO1N1CCCCCC3CC2HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2;s9;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337005 0.000000 4.836778 3.667829 0.000000 3.834113 5.251161 8.559466 0.000000 2.437021 4.271510 7.264876 1.547616 0.000000 5.010348 6.696797 9.836314 1.546076 2.573625 0.000000 1.501101 2.780918 6.025170 2.541900 1.527344 3.925765 0.000000 6.361538 7.797264 11.128210 2.572519 3.953340 1.543623 5.114412 0.000000 1.390548 1.245428 3.574720 4.984790 3.729010 6.285748 2.454321 7.553899 0.000000 2.371491 2.494395 2.659219 6.205032 4.786726 7.349142 3.779320 8.728865 1.536909 0.000000 3.694361 2.896881 1.191357 7.472902 6.130924 8.704507 4.961432 10.030983 2.514474 1.468026 0.000000 4.145822 5.255923 8.677289 1.109766 2.187370 2.178848 2.775905 2.797005 5.151330 6.455104 7.639707 0.000000 4.146708 5.259022 8.675815 1.109753 2.187403 2.178817 2.776481 2.797353 5.153681 6.458042 7.639906 1.776845 0.000000 2.652048 4.659794 7.369175 2.186737 1.106926 2.812394 2.162318 4.250634 3.970026 4.824818 6.213939 2.543070 3.102935 0.000000 2.652909 4.662554 7.366845 2.186761 1.106927 2.812856 2.162429 4.251217 3.972451 4.828267 6.213626 3.102931 2.542776 1.779410 0.000000 5.118376 6.953734 9.916609 2.178536 2.796724 1.108856 4.213375 2.182059 6.433350 7.375367 8.765577 2.532030 3.092576 2.579324 3.132720 0.000000 5.119528 6.956304 9.915723 2.178548 2.797165 1.108863 4.214016 2.182026 6.435596 7.378417 8.766181 3.092612 2.531661 3.132706 2.580304 1.774998 0.000000 2.122834 2.727247 6.112611 2.836576 2.201516 4.275153 1.105508 5.301098 2.708086 4.108304 5.132945 3.166725 2.616516 3.103264 2.537714 4.802443 4.459392 0.000000 2.122974 2.723212 6.116620 2.835708 2.201496 4.274200 1.105523 5.299660 2.705687 4.105592 5.134590 2.614900 3.166281 2.538174 3.103368 4.458185 4.802201 1.792399 0.000000 6.590808 7.842962 11.255925 2.839492 4.278834 2.198367 5.273783 1.106274 7.704522 8.946305 10.193236 3.160015 2.610803 4.816162 4.474775 3.108563 2.548343 5.227242 5.523326 0.000000 6.590470 7.841493 11.257386 2.840124 4.279004 2.198400 5.273968 1.106274 7.703308 8.944327 10.193343 2.611127 3.161547 4.474110 4.816827 2.547939 3.108550 5.525366 5.225935 1.785976 0.000000 7.206282 8.786661 12.021973 3.535531 4.769721 2.201918 6.054297 1.105186 8.459120 9.550579 10.898614 3.813117 3.813032 4.937110 4.937538 2.528755 2.528232 6.287969 6.286781 1.786579 1.786581 0.000000 2.599493 3.184771 3.205267 6.293555 4.830971 7.322061 4.027143 8.744646 2.158518 1.106109 2.118216 6.483593 6.726017 4.613633 4.948625 7.181509 7.401410 4.609765 4.246844 9.094910 8.916234 9.507525 0.000000 2.589421 3.192714 3.205712 6.286331 4.821007 7.312703 4.021270 8.737235 2.159078 1.105971 2.118673 6.716253 6.482763 4.931086 4.607134 7.386148 7.175261 4.248891 4.601955 8.913501 9.085634 9.498822 1.768431 0.000000 C8H13NO2 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 0 142.09109999999998 AuxInfo=1/0/N:8,6,4,5,10,11,7,9,3,2,1/CRV:6.2,8.3,9.1,10.1/rA:24OO1N1CCCCCC3CC2HHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s1s2;s9;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 6.0172766 0.2753004 0.2659099 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= 4278 NPrTT= 21591 LenC2= 3775 LenP2D= 12788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.19D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.881395074966 -516.960326096068 -0.078931021102 -517.012160944752 -0.051834848685 -516.612083105769 0.400077838983 -517.137830376767 -0.525747270998 -517.161110338948 -0.023279962182 -517.162768780333 -0.001658441384 -517.162933941026 -0.000165160694 -517.162966606626 -0.000032665599 -517.162968850863 -0.000002244238 -517.163062995319 -0.000094144455 -517.163063031320 -0.000000036001 -517.163063015376 0.000000015943 -517.163063053520 -0.000000038144 -517.163063058118 -0.000000004598 -517.163063058207 -0.000000000090 -517.163063058245 -0.000000000037 -517.163063058249 -0.000000000004 -517.163063058 18 5.145578400102e+02 -2.313425053562e+03 7.279299790793e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691326. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.26D-15 1.33D-09 XBig12= 1.33D+02 4.37D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 1.37D+02 4.74D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 4.83D-01 1.26D-01. 71 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 3.15D-04 3.23D-03. 36 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 3.83D-08 2.50D-05. 7 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 1.44D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 5.26D-15 1.33D-09 XBig12= 3.43D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 332 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.790 -5.065 83.930 0.066 -0.040 68.538 191.089 -26.371 158.257 0.243 -0.087 112.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT628.100S 2017-06-16T14:31:48.000+02:00 -18.82528 -18.78281 -14.02331 -10.05528 -9.97253 -9.96853 -9.95947 -9.91142 -9.90661 -9.90178 -9.88921 -1.02896 -0.95317 -0.84510 -0.75424 -0.73592 -0.69541 -0.63369 -0.56887 -0.53766 -0.52653 -0.47408 -0.47371 -0.46639 -0.44477 -0.41541 -0.41436 -0.38655 -0.38042 -0.37629 -0.34853 -0.34462 -0.32087 -0.31135 -0.30824 -0.30437 -0.30143 -0.29948 -0.29495 -0.29014 -0.27533 -0.24893 -0.06643 -0.02437 -0.01682 0.02958 0.06646 0.07608 0.08004 0.09289 0.11947 0.12386 0.13180 0.13642 0.14592 0.15242 0.15863 0.16297 0.17007 0.17412 0.17456 0.18446 0.18846 0.19525 0.21170 0.22749 0.22768 0.24137 0.24384 0.26388 0.26689 0.28414 0.29055 0.29254 0.30666 0.31714 0.33042 0.33092 0.34004 0.35496 0.36864 0.38439 0.41304 0.41748 0.45426 0.46421 0.47568 0.48006 0.49635 0.50006 0.50557 0.53494 0.58594 0.61192 0.64604 0.67903 0.73509 0.75365 0.79403 0.82129 0.83668 0.85592 0.89302 0.89987 0.92190 0.93224 0.96868 0.98009 0.99213 0.99456 1.04743 1.07179 1.07456 1.11584 1.12170 1.12483 1.13772 1.15109 1.18415 1.28389 1.30456 1.31410 1.43283 1.62530 1.71826 22.34303 22.46389 22.49120 22.54601 22.59791 22.60562 22.64462 22.65658 31.47281 41.48520 41.51796 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.262842 -0.206101 0.001488 -0.345814 -0.382915 -0.351146 -0.278930 -0.690543 0.283704 -0.542737 -0.105270 0.191839 0.191903 0.211225 0.211341 0.197864 0.197880 0.232248 0.232240 0.211290 0.211292 0.219960 0.286005 0.286018 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.262842 -0.206101 0.001488 0.037928 0.039652 0.044598 0.185558 -0.048002 0.283704 0.029286 -0.105270 0.00000 2.18694074e+00 -1.09867600e+00 1.00095062e-02 1.38790008e+02 -5.06514058e+00 8.39298821e+01 6.57645143e-02 -4.01123628e-02 6.85379026e+01 -3.4658 -0.0005 -0.0004 0.0004 4.0785 8.3126 18.6012 36.8771 53.2217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1698 36.2380 53.2176 55.1263 100.1734 121.7161 126.2782 178.2370 194.1869 223.0793 227.3476 322.3199 350.5067 397.2687 441.3814 482.1945 545.4677 693.0658 731.5742 763.7083 844.3140 860.0848 883.7336 908.5321 930.7976 966.6717 991.6472 1021.0193 1067.6403 1076.9849 1125.1306 1126.5604 1148.6806 1192.1276 1202.8522 1252.7437 1258.8827 1284.3275 1295.3512 1305.8296 1318.4268 1356.2538 1372.7214 1390.7962 1426.2253 1468.3388 1468.9368 1475.1305 1476.6577 1483.3909 1491.3469 1661.7391 2222.1602 2961.3856 2972.9678 2975.1752 2992.9339 3001.7364 3007.0265 3009.6059 3027.5837 3049.8629 3062.6227 3071.5473 3075.8629 3082.1937 5.2768 4.0403 5.2409 2.0542 2.3091 1.8861 5.6942 2.7939 4.9260 1.1255 5.9064 3.5951 3.2772 7.2318 3.8598 4.8356 3.6188 6.9100 1.0678 1.1063 1.1800 4.9813 5.3101 2.4790 2.3594 1.1632 3.6713 3.7088 2.4495 2.5756 3.9956 2.6214 1.4731 1.1123 1.4310 1.2845 1.2141 1.1004 1.0844 1.6384 1.3934 1.5517 1.5321 1.2197 1.0934 1.0816 1.0691 1.0669 1.0422 1.0756 1.0948 10.1913 12.4707 1.0587 1.0594 1.0365 1.0598 1.0990 1.0569 1.0596 1.1028 1.1041 1.0986 1.1012 1.0993 1.1083 0.0005 0.0031 0.0087 0.0037 0.0137 0.0165 0.0535 0.0523 0.1094 0.0330 0.1799 0.2201 0.2372 0.6725 0.4430 0.6624 0.6344 1.9556 0.3367 0.3802 0.4956 2.1711 2.4434 1.2056 1.2044 0.6404 2.1271 2.2780 1.6450 1.7601 2.9802 1.9602 1.1452 0.9313 1.2199 1.1877 1.1336 1.0694 1.0720 1.6460 1.4270 1.6817 1.7010 1.3900 1.3104 1.3740 1.3591 1.3679 1.3390 1.3945 1.4346 16.5808 36.2819 5.4703 5.5168 5.4056 5.5934 5.8346 5.6308 5.6549 5.9558 6.0510 6.0711 6.1211 6.1275 6.2032 6.9684 0.1615 1.9200 2.0877 0.4348 2.2632 1.4597 8.4106 1.6110 0.0068 4.8353 3.6332 0.2217 5.6247 3.9634 1.8462 3.4238 10.6493 11.2513 0.0097 1.0541 7.6141 7.0726 7.9506 3.8918 1.3156 46.1767 8.6094 58.0133 9.3805 387.0201 40.7034 0.8471 0.2190 0.7187 5.5062 0.0002 0.1801 0.6998 80.4145 13.3756 0.8358 2.8860 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