Gaussian 09 GINC-KIMIK2035 CBGUSER 000295918 EM64L-G09RevD.01 18-Apr-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 188.16609999999991 0 1 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1/rA:23SO1NN2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s4s6s7;s2s3s7;s5s7;s1s4s5;s3;s1;s10;s3;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31961.inp" -scrdir="/scratch/" chk=000295918.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 000295918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 5 6 6 6 7 7 7 10 12 12 12 13 13 13 11 13 9 9 12 15 8 11 10 11 8 19 20 8 9 10 14 16 17 18 21 22 23 1.7506 1.7992 1.2191 1.3979 1.4771 1.0143 1.3886 1.3552 1.3517 1.3754 1.3846 1.0125 1.01 1.4209 1.4848 1.4115 1.1008 1.1019 1.1096 1.1025 1.0986 1.0986 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 12 8 10 8 8 19 8 8 9 4 4 6 2 2 3 5 5 7 1 1 4 3 3 3 16 16 17 1 1 1 21 21 22 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 12 15 15 11 11 19 20 20 9 10 10 6 7 7 3 7 7 7 14 14 4 5 5 16 17 18 17 18 18 21 22 23 22 23 23 104.1015 120.5103 121.4547 116.565 116.6813 116.4076 118.5535 119.5628 115.9581 124.1667 117.3013 118.4595 115.8677 120.7711 123.3043 121.4192 124.1821 114.3893 122.5849 116.7362 120.6787 119.655 114.1351 126.2074 110.2098 110.395 111.5016 108.0457 109.0183 107.5662 112.0036 112.0853 107.8095 107.2524 108.8049 108.8081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 12 12 15 15 9 9 9 15 15 15 11 11 8 8 11 11 10 10 19 19 20 20 9 9 10 10 8 8 10 10 8 8 9 9 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 13 13 13 9 9 9 9 12 12 12 12 12 12 8 8 11 11 10 10 11 11 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 4 5 21 22 23 2 7 2 7 16 17 18 16 17 18 6 7 1 5 7 14 1 4 4 7 4 7 4 6 4 6 2 3 2 3 5 14 5 14 -0.3853 -179.8528 61.1977 -59.4115 -179.1334 -5.1189 175.9476 -170.8106 10.2558 130.681 11.4033 -108.1046 -62.9523 177.77 58.2621 -177.2133 0.1315 179.179 -1.4233 1.2996 -178.8155 -179.8445 0.729 -11.251 171.4787 -163.0833 19.6464 178.5109 -4.3479 1.6643 178.8055 -119.3218 59.5781 57.4909 -123.6093 -2.4363 177.6833 -179.4687 0.6509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4773 LenP2D= 15983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.47D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00376 0.00456 0.00603 0.01060 0.01411 0.01598 0.01860 0.02004 0.02079 0.02156 0.02797 0.02871 0.03899 0.04819 0.05088 0.07164 0.07589 0.09984 0.10412 0.13109 0.15534 0.15777 0.15871 0.15932 0.16013 0.16025 0.16071 0.16184 0.16672 0.21752 0.22310 0.23539 0.24256 0.24908 0.25013 0.25031 0.25152 0.25575 0.28098 0.29156 0.30744 0.32842 0.33418 0.33484 0.33620 0.33840 0.33878 0.34011 0.34559 0.36475 0.42122 0.42398 0.45041 0.45299 0.45766 0.46498 0.46859 0.48825 0.50470 0.52688 0.54422 0.91598 RFO step: Lambda=-4.18041565D-08. 1 2 3 0.00130046 0.00000184 0.00000000 0.00000170 0.00000035 0.00000035 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 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 3.42430 3.55276 2.39999 2.64545 2.77926 1.93427 2.59525 2.56344 2.57065 2.59105 2.61122 1.92630 1.92549 2.71466 2.83027 2.67902 2.06887 2.08682 2.08087 2.09154 2.07651 2.07652 2.08106 1.75894 2.11412 2.06073 2.06410 2.04619 2.00669 2.03971 2.10442 2.09486 2.20179 2.01864 2.06167 2.01490 2.11241 2.15571 2.12795 2.13025 2.02481 2.16612 2.04126 2.07579 2.08307 1.98749 2.21257 1.93122 1.87983 1.95135 1.91210 1.90240 1.88608 1.91663 1.91801 1.83962 1.91823 1.93528 1.93471 0.00098 -3.12950 1.05752 -1.05461 -3.14017 -0.04523 3.07648 -2.86621 0.25549 2.43664 0.34707 -1.72245 -1.02616 -3.11573 1.09793 3.09125 -0.03122 3.11164 -0.04264 0.00746 -3.13627 -3.09905 0.05464 -0.06528 3.05666 -2.89196 0.22997 -3.10982 0.05249 0.08301 -3.03787 -2.56906 0.59244 0.52016 -2.60151 -0.07169 3.07208 3.11681 -0.02261 0.00001 -0.00004 0.00003 0.00007 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00017 -0.00006 0.00024 0.00010 0.00007 -0.00003 0.00006 -0.00005 0.00008 -0.00010 0.00000 0.00005 0.00008 0.00008 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00003 0.00005 0.00002 -0.00012 -0.00040 -0.00002 -0.00001 -0.00001 0.00022 0.00003 0.00024 -0.00008 -0.00004 0.00010 0.00005 0.00003 -0.00008 0.00000 0.00025 -0.00025 0.00005 0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00012 -0.00002 -0.00005 0.00004 0.00009 0.00006 0.00004 0.00008 0.00005 -0.00008 -0.00003 -0.00004 -0.00007 -0.00013 -0.00019 -0.00016 -0.00019 -0.00025 -0.00013 0.00165 0.00178 0.00205 0.00208 0.00205 0.00008 0.00011 0.00008 -0.00028 -0.00006 0.00012 0.00020 -0.00004 0.00026 -0.00008 -0.00015 0.00002 -0.00020 -0.00172 -0.00194 -0.00030 -0.00007 -0.00010 0.00014 0.00064 0.00052 0.00043 0.00031 0.00015 -0.00015 0.00034 0.00004 0.00004 -0.00006 0.00002 0.00008 0.00001 0.00001 0.00001 -0.00007 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 0.00000 0.00005 -0.00004 -0.00001 -0.00004 0.00011 0.00007 -0.00001 -0.00007 -0.00007 -0.00005 0.00012 -0.00004 -0.00007 0.00012 0.00004 -0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00009 0.00002 0.00013 0.00005 -0.00001 -0.00009 0.00005 0.00002 0.00002 -0.00002 -0.00004 -0.00003 0.00003 0.00005 0.00016 0.00014 0.00015 -0.00033 -0.00025 0.00026 0.00035 0.00127 0.00126 0.00129 0.00066 0.00065 0.00068 0.00019 0.00006 0.00005 0.00003 0.00001 0.00001 -0.00009 -0.00006 -0.00015 -0.00002 -0.00035 -0.00022 -0.00034 -0.00048 -0.00011 -0.00025 0.00013 0.00004 -0.00011 -0.00020 0.00007 0.00006 0.00028 0.00028 -0.00005 -0.00023 -0.00004 0.00032 0.00012 0.00008 -0.00002 -0.00001 -0.00007 0.00011 -0.00010 -0.00001 0.00005 0.00014 0.00006 0.00005 0.00002 -0.00004 -0.00002 0.00001 0.00003 0.00003 0.00004 0.00000 -0.00020 -0.00048 -0.00003 0.00004 -0.00005 0.00020 -0.00001 0.00035 -0.00001 -0.00005 0.00003 -0.00002 -0.00002 0.00004 -0.00005 0.00018 -0.00013 0.00009 -0.00001 -0.00008 0.00002 -0.00003 0.00001 -0.00021 0.00000 0.00008 0.00009 0.00008 -0.00004 0.00009 0.00010 0.00007 -0.00010 -0.00007 -0.00007 -0.00004 -0.00008 -0.00003 -0.00002 -0.00003 -0.00059 -0.00037 0.00191 0.00212 0.00332 0.00334 0.00334 0.00074 0.00075 0.00075 -0.00008 0.00000 0.00017 0.00022 -0.00003 0.00028 -0.00016 -0.00021 -0.00014 -0.00022 -0.00207 -0.00216 -0.00064 -0.00055 -0.00020 -0.00011 0.00077 0.00056 0.00032 0.00011 0.00022 -0.00009 0.00062 0.00031 3.42426 3.55253 2.39995 2.64577 2.77938 1.93435 2.59523 2.56344 2.57058 2.59116 2.61112 1.92630 1.92554 2.71480 2.83033 2.67906 2.06889 2.08678 2.08084 2.09156 2.07654 2.07655 2.08110 1.75894 2.11392 2.06025 2.06407 2.04623 2.00664 2.03991 2.10441 2.09521 2.20178 2.01859 2.06170 2.01488 2.11239 2.15575 2.12790 2.13043 2.02468 2.16622 2.04125 2.07572 2.08309 1.98746 2.21258 1.93101 1.87983 1.95143 1.91219 1.90248 1.88605 1.91672 1.91811 1.83969 1.91813 1.93520 1.93465 0.00094 -3.12958 1.05748 -1.05464 -3.14020 -0.04582 3.07610 -2.86430 0.25762 2.43996 0.35041 -1.71912 -1.02542 -3.11497 1.09868 3.09116 -0.03121 3.11182 -0.04242 0.00743 -3.13599 -3.09921 0.05443 -0.06541 3.05643 -2.89403 0.22781 -3.11046 0.05194 0.08280 -3.03798 -2.56830 0.59300 0.52048 -2.60141 -0.07147 3.07199 3.11743 -0.02230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.005973 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.615699e-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 3 3 4 4 5 5 6 6 6 7 7 7 10 12 12 12 13 13 13 11 13 9 9 12 15 8 11 10 11 8 19 20 8 9 10 14 16 17 18 21 22 23 1.8121 1.88 1.27 1.3999 1.4707 1.0236 1.3733 1.3565 1.3603 1.3711 1.3818 1.0194 1.0189 1.4365 1.4977 1.4177 1.0948 1.1043 1.1011 1.1068 1.0988 1.0988 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 9 9 12 8 10 8 8 19 8 8 9 4 4 6 2 2 3 5 5 7 1 1 4 3 3 3 16 16 17 1 1 1 21 21 22 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 12 15 15 11 11 19 20 20 9 10 10 6 7 7 3 7 7 7 14 14 4 5 5 16 17 18 17 18 18 21 22 23 22 23 23 100.7799 121.1302 118.0712 118.264 117.2381 114.9751 116.8665 120.5743 120.0266 126.1533 115.6597 118.1249 115.4454 121.032 123.5129 121.9226 122.0544 116.0128 124.1098 116.9558 118.9342 119.3509 113.8748 126.7707 110.6507 107.7062 111.8039 109.5554 108.9994 108.0647 109.815 109.8941 105.4027 109.9067 110.8831 110.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 12 12 15 15 9 9 9 15 15 15 11 11 8 8 11 11 10 10 19 19 20 20 9 9 10 10 8 8 10 10 8 8 9 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 11 11 13 13 13 9 9 9 9 12 12 12 12 12 12 8 8 11 11 10 10 11 11 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 4 5 21 22 23 2 7 2 7 16 17 18 16 17 18 6 7 1 5 7 14 1 4 4 7 4 7 4 6 4 6 2 3 2 3 5 14 5 0.056 -179.3069 60.5913 -60.4247 -179.9183 -2.5915 176.2692 -164.2219 14.6387 139.6093 19.8859 -98.6893 -58.7946 -178.518 62.9069 177.1153 -1.7886 178.284 -2.4432 0.4272 -179.6951 -177.5624 3.1308 -3.74 175.1335 -165.6971 13.1764 -178.1796 3.0075 4.7559 -174.057 -147.1964 33.9446 29.8032 -149.0558 -4.1075 176.0171 178.5799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.16609999999991 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1/rA:23SO1NN2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s4s6s7;s2s3s7;s5s7;s1s4s5;s3;s1;s10;s3;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.678774 0.000000 6.699368 2.284074 0.000000 2.692338 4.710884 4.416209 0.000000 2.631616 4.347350 4.689318 2.435194 0.000000 5.039933 3.945928 3.119066 2.350114 4.176717 0.000000 4.472969 2.392589 2.423392 2.442537 2.423737 2.469096 0.000000 3.965075 3.516705 3.109132 1.388615 2.794365 1.384590 1.420873 0.000000 5.954246 1.219065 1.397910 3.828238 3.752319 3.017179 1.484765 2.567682 0.000000 3.890420 3.048007 3.519657 2.779600 1.351740 3.716853 1.411474 2.418860 2.488805 0.000000 1.750617 4.969293 4.982922 1.355156 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0.74104 1.22736 0.97750 1.00756 1.09143 0.80081 1.79150 1.79645 1.80913 0.21143 0.21048 0.20908 0.61823 0.68557 0.83824 0.31651 0.44664 0.87005 1.13244 0.85925 0.97160 0.83934 1.25387 1.07636 1.08126 0.36937 0.31885 0.31107 1.15920 0.83119 0.82673 0.70054 0.95086 1.09667 1.05302 0.12491 0.36058 0.28606 1.15968 0.83039 0.87734 0.73399 0.96526 1.06936 0.91424 0.00692 0.16929 0.30050 1.15972 0.83036 0.88610 0.72868 0.97125 1.07760 0.88890 -0.05278 0.18674 0.29257 1.15910 0.83126 0.82466 0.74537 1.00455 0.97572 1.16807 0.18842 0.21589 0.49822 1.17417 0.81405 0.74590 0.37856 0.89979 0.90780 0.86156 -0.06925 -0.08669 0.25699 1.17444 0.81402 0.77606 0.27845 0.88362 0.87358 0.77878 0.04251 0.07128 0.18438 1.17444 0.81393 0.78665 0.27046 0.91887 0.79963 0.81015 0.10634 0.11807 0.09952 1.17445 0.81400 0.77100 0.52637 0.88304 0.95392 0.73650 0.13698 0.18052 0.20050 1.17438 0.81423 0.77758 0.51962 0.90602 0.87314 0.79471 0.04178 0.26179 0.24450 1.17424 0.81447 0.73070 0.69460 0.76211 0.95814 0.96882 0.07389 0.20756 0.22663 1.17418 0.81435 0.72566 0.80836 0.93587 0.84381 0.96179 0.21594 0.12940 0.26096 0.51107 0.21929 0.49664 0.18337 0.51308 0.26156 0.50010 0.22388 0.51212 0.25528 0.49207 0.18206 0.49585 0.17278 0.50589 0.21801 0.50580 0.21878 0.50642 0.24184 -1.8392 -5.9237 1.2286 6.3231 -76.2339 -81.2633 -84.6463 -0.4934 -8.9192 4.7447 4.4806 -0.5488 -3.9318 -0.4934 -8.9192 4.7447 -65.2537 -15.7097 29.7904 -35.9976 -52.4762 27.4802 -26.7905 -7.3540 0.4459 -8.7184 -3411.6396 -601.9071 -215.3244 -82.8088 -69.8597 -44.8558 14.0995 5.0081 -18.9152 -768.2726 -691.9298 -138.0855 7.7478 0.2537 0.3178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16609999999991 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1/rA:23SO1NN2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s4s6s7;s2s3s7;s5s7;s1s4s5;s3;s1;s10;s3;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.746544 0.000000 6.822292 2.335151 0.000000 2.744707 4.837398 4.377375 0.000000 2.678576 4.255005 4.854758 2.438630 0.000000 5.069793 4.244088 2.953772 2.329406 4.186392 0.000000 4.545180 2.423861 2.458046 2.446181 2.454226 2.482930 0.000000 4.012092 3.703867 3.043625 1.373346 2.808975 1.381798 1.436536 0.000000 6.036945 1.270018 1.399913 3.855052 3.784154 3.084188 1.497715 2.616363 0.000000 3.940268 2.907232 3.684070 2.762134 1.360329 3.715346 1.417674 2.416026 2.500950 0.000000 1.812063 4.984335 5.044010 1.356517 1.371126 3.565782 2.735145 2.330566 4.229671 2.303374 0.000000 8.274069 2.838072 1.470722 5.845403 6.192193 4.263583 3.835953 4.501825 2.500320 4.937420 6.488916 0.000000 1.880038 7.650860 7.234732 2.905606 4.123691 4.868040 5.276912 4.261106 6.735368 5.139265 2.844731 8.700618 0.000000 4.775545 2.613087 3.971145 3.856521 2.097446 4.629559 2.170296 3.416413 2.678159 1.094799 3.294648 4.997226 6.137294 0.000000 6.507749 3.220229 1.023572 4.013262 4.849012 2.521537 2.592036 2.773509 2.087109 3.865038 4.814790 2.153238 6.739835 4.349310 0.000000 8.861818 3.760051 2.127922 6.283834 6.967974 4.383077 4.538601 4.934124 3.326650 5.772304 7.099270 1.104298 9.082285 5.947871 2.532520 0.000000 8.586742 2.391827 2.088213 6.254883 6.320151 4.809459 4.043940 4.910200 2.563169 4.993413 6.777270 1.101147 9.156636 4.872593 3.008231 1.801674 0.000000 8.677136 3.381410 2.144119 6.387876 6.565152 4.987976 4.372805 5.114084 3.106919 5.327341 6.935417 1.106797 9.175148 5.290704 2.573967 1.800081 1.786999 0.000000 5.033661 5.243906 3.925431 2.455884 4.691022 1.019354 3.373165 2.054635 4.098818 4.465551 3.805593 5.178136 4.458726 5.454267 3.394159 5.174738 5.761949 5.890996 0.000000 5.996903 3.883355 2.415546 3.258326 4.815013 1.018925 2.722406 2.092821 2.801523 4.095322 4.399581 3.534580 5.870853 4.852200 2.168462 3.521192 4.053153 4.378317 1.765438 0.000000 2.478425 7.489158 7.084800 2.799574 4.325533 4.498672 5.183799 4.060443 6.591013 5.202917 3.024202 8.533227 1.098843 6.228554 6.650527 8.835666 8.939449 9.125826 3.992410 5.454228 0.000000 2.479511 7.566548 6.848709 2.797195 4.331871 4.506316 5.143734 4.041909 6.536082 5.189622 3.023861 8.289857 1.098848 6.222069 6.227627 8.624597 8.860950 8.693208 4.057422 5.524468 1.799216 0.000000 2.418076 8.694423 8.324899 3.997871 4.973565 5.953911 6.336521 5.358930 7.807745 6.093588 3.792509 9.791056 1.101249 7.043407 7.816801 10.176193 10.247490 10.243229 5.494896 6.957112 1.811882 1.811536 0.000000 1.8117608 0.3417983 0.2953245 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= 151 151 151 151 151 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4762 LenP2D= 15938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.50D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -963.975514645083 -963.803439146678 0.172075498405 -964.096256682003 -0.292817535325 -964.142630405484 -0.046373723481 -964.234210550706 -0.091580145222 -964.243616609855 -0.009406059149 -964.244332876361 -0.000716266505 -964.244551779216 -0.000218902855 -964.244587773850 -0.000035994635 -964.244592772612 -0.000004998762 -964.244591889550 0.000000883062 -964.244593114322 -0.000001224772 -964.244593068608 0.000000045715 -964.244593135750 -0.000000067142 -964.244593137007 -0.000000001257 -964.244593137142 -0.000000000135 -964.244593137156 -0.000000000014 -964.244593137155 0.000000000001 -964.244593137 18 9.610553270000e+02 -3.998052982304e+03 1.207418043363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.23612122e-01 -2.33054609e+00 4.83356971e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020208862 0.031332513 0.008961908 -0.032107015 0.045841236 -0.044693462 -0.015530308 0.003001221 -0.002261887 -0.012268893 -0.005179785 -0.001993997 0.009060647 0.005013845 0.001505018 0.000899246 0.005464856 -0.004673974 0.000621218 0.004525505 0.001389638 0.016384714 -0.006722139 0.005946113 0.020662105 -0.044918826 0.039455847 0.002098483 -0.000344446 -0.001880194 -0.025630008 -0.001126077 -0.002944134 -0.001461801 -0.000862790 -0.003811466 0.004422639 -0.029413908 -0.006576065 0.001433558 -0.003542705 -0.000630603 0.007750516 -0.002062421 0.002302210 -0.001463820 -0.002223270 0.000888732 0.006909045 -0.001907542 0.002783137 -0.000280713 0.000542053 0.002587498 0.008331061 -0.002461437 0.001296331 -0.010211086 0.000848249 0.001383515 -0.000888334 0.000978235 -0.002107117 -0.001253090 0.000094033 0.002157499 0.002312974 0.003123599 0.000915456 0.045841236 0.014020409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.257034623021 -964.257047713883 -0.000013090862 -964.257047515467 0.000000198416 -964.257047765652 -0.000000250184 -964.257047768760 -0.000000003108 -964.257047770591 -0.000000001831 -964.257047770585 0.000000000006 -964.257047770627 -0.000000000042 -964.257047770603 0.000000000024 -964.257047771 9 9.606165051639e+02 -3.984871443934e+03 1.201046148167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098266 -18.741346 -14.041065 -14.039870 -14.014520 -14.005513 -10.015088 -10.013103 -9.998406 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97842 1.00717 1.09378 0.83139 1.79074 1.79426 1.80966 0.21187 0.21119 0.20937 0.60304 0.65142 0.83966 0.35768 0.44869 0.90661 1.13253 0.85918 0.97329 0.86451 1.24333 1.07320 1.05715 0.39462 0.29730 0.37035 1.15919 0.83118 0.82417 0.71620 0.95628 1.03498 1.10781 0.13166 0.26496 0.38669 1.15965 0.83041 0.87604 0.72832 0.96715 1.07793 0.91506 -0.01276 0.16412 0.31140 1.15977 0.83030 0.88946 0.74198 0.96957 1.08248 0.87451 -0.04881 0.17166 0.29372 1.15909 0.83128 0.82121 0.74846 1.00474 0.97076 1.17230 0.20920 0.21513 0.50764 1.17422 0.81406 0.74478 0.41541 0.89050 0.90179 0.85691 -0.05795 -0.10065 0.27046 1.17444 0.81401 0.77582 0.27587 0.88788 0.87620 0.77305 0.03225 0.06152 0.18041 1.17453 0.81398 0.78667 0.27467 0.90270 0.82052 0.76547 0.09661 0.06009 0.14542 1.17446 0.81398 0.77274 0.53287 0.88310 0.97069 0.71300 0.12379 0.17986 0.19394 1.17444 0.81423 0.77324 0.54176 0.89033 0.87302 0.77839 0.04942 0.25773 0.24163 1.17424 0.81446 0.73248 0.69328 0.75875 0.96746 0.96384 0.07289 0.20580 0.22025 1.17428 0.81433 0.72707 0.81075 0.93619 0.79570 0.96099 0.21522 0.13742 0.25855 0.51059 0.20533 0.49338 0.18782 0.51181 0.26712 0.50331 0.21863 0.51009 0.25611 0.48658 0.18105 0.48733 0.17247 0.50574 0.21907 0.50590 0.21991 0.50608 0.24978 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 S O N N N N C C C C C C C H H H H H H H H H H 0.286692 -0.265474 -0.413126 -0.017325 0.035344 -0.639813 0.090470 0.148543 0.159342 -0.358436 -0.394184 -0.603441 -0.830499 0.284083 0.318800 0.221074 0.278057 0.233802 0.332371 0.340202 0.275185 0.274193 0.244143 0.00000 -6.71941490e-01 -2.74660226e+00 3.63818399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7079 -6.9812 0.9247 7.2463 -78.4426 -82.3322 -84.5228 2.3023 -5.6957 3.5528 3.3233 -0.5664 -2.7569 2.3023 -5.6957 3.5528 -72.5696 -34.3928 27.7876 -32.2599 -67.1753 23.3795 -30.4483 -6.1377 4.5901 -4.0722 -3508.2105 -681.7603 -159.4247 -54.3212 -6.1860 -31.2555 24.4728 52.1829 -5.9967 -803.4712 -684.3518 -146.8709 10.1372 12.6787 -9.2981 0 -964.2570478 4.442E-9 2.614E-5 2.4707721,-0.4210768,-2.0496953,1.7116907,-4.2346439,2.6414097 C01 [X(C7H10N4O1S1)] -0.6719415 -2.7466023 0.3638184 @ 0.000018514 -0.000032300 -0.000005276 -0.000018123 0.000022305 -0.000005667 -0.000064219 -0.000083940 -0.000017476 -0.000014486 0.000017403 0.000009723 -0.000048294 0.000054720 0.000000683 0.000021702 -0.000027640 -0.000004368 -0.000017236 -0.000008033 0.000007766 0.000023071 -0.000000460 -0.000009594 0.000030106 0.000047949 -0.000027189 0.000061871 0.000003706 0.000023042 0.000010395 -0.000067809 -0.000013455 -0.000033263 0.000008761 0.000002996 -0.000027139 0.000077717 0.000012174 -0.000008397 -0.000000952 -0.000008463 0.000037893 0.000013803 0.000024794 0.000007565 -0.000001095 -0.000000245 0.000010397 -0.000004414 -0.000002855 0.000000865 -0.000002279 -0.000000371 0.000015268 -0.000000653 0.000000619 -0.000022805 0.000008306 0.000008463 0.000003750 -0.000010671 -0.000001305 0.000001713 -0.000009256 0.000003562 0.000010850 -0.000005166 0.000002442 188.16609999999991 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1/rA:23SO1NN2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s4s6s7;s2s3s7;s5s7;s1s4s5;s3;s1;s10;s3;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000295918 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16609999999991 0 1 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1/rA:23SO1NN2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s4s6s7;s2s3s7;s5s7;s1s4s5;s3;s1;s10;s3;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1325.inp" -scrdir="/scratch/" chk=000295918-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 000295918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000119 0.000030 0.011917 0.003019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.190776e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.9517576285 158 364 158 52 52 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 23 23 23 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 0 188.16609999999991 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1/rA:23SO1NN2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s4s6s7;s2s3s7;s5s7;s1s4s5;s3;s1;s10;s3;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.746544 0.000000 6.822292 2.335151 0.000000 2.744708 4.837398 4.377375 0.000000 2.678576 4.255005 4.854758 2.438630 0.000000 5.069794 4.244088 2.953773 2.329406 4.186392 0.000000 4.545180 2.423861 2.458046 2.446181 2.454226 2.482930 0.000000 4.012092 3.703867 3.043626 1.373346 2.808974 1.381799 1.436536 0.000000 6.036945 1.270018 1.399913 3.855052 3.784154 3.084188 1.497715 2.616363 0.000000 3.940268 2.907232 3.684069 2.762134 1.360329 3.715346 1.417674 2.416026 2.500950 0.000000 1.812064 4.984334 5.044009 1.356516 1.371126 3.565782 2.735145 2.330565 4.229671 2.303375 0.000000 8.274069 2.838070 1.470722 5.845402 6.192193 4.263583 3.835953 4.501825 2.500320 4.937420 6.488915 0.000000 1.880039 7.650860 7.234732 2.905606 4.123691 4.868041 5.276912 4.261106 6.735368 5.139266 2.844731 8.700617 0.000000 4.775545 2.613087 3.971145 3.856521 2.097446 4.629559 2.170296 3.416412 2.678159 1.094799 3.294648 4.997225 6.137294 0.000000 6.507750 3.220228 1.023572 4.013262 4.849012 2.521537 2.592036 2.773509 2.087109 3.865038 4.814790 2.153237 6.739835 4.349310 0.000000 8.861818 3.760051 2.127922 6.283833 6.967974 4.383076 4.538600 4.934124 3.326650 5.772304 7.099270 1.104299 9.082285 5.947871 2.532520 0.000000 8.586742 2.391827 2.088213 6.254883 6.320151 4.809459 4.043940 4.910201 2.563170 4.993413 6.777270 1.101146 9.156636 4.872593 3.008230 1.801674 0.000000 8.677136 3.381409 2.144119 6.387876 6.565152 4.987975 4.372805 5.114084 3.106919 5.327341 6.935416 1.106797 9.175148 5.290704 2.573966 1.800081 1.786999 0.000000 5.033661 5.243906 3.925432 2.455884 4.691022 1.019355 3.373166 2.054636 4.098818 4.465552 3.805593 5.178136 4.458726 5.454267 3.394160 5.174738 5.761949 5.890996 0.000000 5.996904 3.883355 2.415546 3.258326 4.815013 1.018926 2.722406 2.092821 2.801522 4.095322 4.399581 3.534579 5.870854 4.852199 2.168462 3.521191 4.053153 4.378317 1.765439 0.000000 2.478425 7.489158 7.084800 2.799574 4.325533 4.498673 5.183799 4.060443 6.591013 5.202917 3.024201 8.533227 1.098843 6.228553 6.650528 8.835666 8.939449 9.125826 3.992410 5.454229 0.000000 2.479511 7.566548 6.848709 2.797195 4.331870 4.506316 5.143733 4.041909 6.536082 5.189622 3.023861 8.289857 1.098848 6.222069 6.227628 8.624597 8.860950 8.693207 4.057422 5.524468 1.799216 0.000000 2.418076 8.694423 8.324899 3.997871 4.973564 5.953910 6.336520 5.358930 7.807744 6.093588 3.792508 9.791056 1.101248 7.043407 7.816800 10.176192 10.247489 10.243228 5.494895 6.957112 1.811881 1.811535 0.000000 C7H10N4OS 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 0 188.16609999999991 AuxInfo=1/0/N:12,13,10,7,8,9,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.1/rA:23SO1NN2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s4s6s7;s2s3s7;s5s7;s1s4s5;s3;s1;s10;s3;s12;s12;s12;s6;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8117610 0.3417983 0.2953245 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= 5253 NPrTT= 26408 LenC2= 4762 LenP2D= 15938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.50D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -963.981986924741 -963.595072174998 0.386914749743 -964.052746447984 -0.457674272986 -964.204697476206 -0.151951028221 -964.242212134100 -0.037514657894 -964.255994157792 -0.013782023692 -964.256839369001 -0.000845211208 -964.256966799257 -0.000127430256 -964.257012135080 -0.000045335823 -964.257016180239 -0.000004045159 -964.257052592502 -0.000036412263 -964.257052308796 0.000000283706 -964.257052771303 -0.000000462507 -964.257052822444 -0.000000051141 -964.257052870043 -0.000000047598 -964.257052871487 -0.000000001444 -964.257052871598 -0.000000000111 -964.257052871595 0.000000000003 -964.257052871594 0.000000000000 -964.257052872 19 9.606164697812e+02 -3.984871332638e+03 1.201046052357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912384. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.66D-15 1.39D-09 XBig12= 4.86D+02 1.72D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 1.35D+02 2.35D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 8.17D-01 2.11D-01. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 4.59D-04 2.26D-03. 52 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 8.57D-08 8.67D-05. 11 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 1.82D-11 7.30D-07. 2 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 3.27D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.448 0.143 128.575 -2.167 0.034 64.665 367.745 9.093 294.945 -15.171 5.331 104.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.600S 2018-04-18T02:02:06.000+02:00 -88.09827 -18.74134 -14.04107 -14.03987 -14.01452 -14.00551 -10.01509 -10.01311 -9.99841 -9.95478 -9.93699 -9.93382 -9.92061 -7.69940 -5.72261 -5.71700 -5.70921 -0.95513 -0.92865 -0.87369 -0.85110 -0.81100 -0.74905 -0.71372 -0.65939 -0.62291 -0.60643 -0.57068 -0.55050 -0.52039 -0.50526 -0.47605 -0.45555 -0.42553 -0.41247 -0.40467 -0.40375 -0.38801 -0.38017 -0.36909 -0.35185 -0.34675 -0.34598 -0.33011 -0.29861 -0.27978 -0.26283 -0.23254 -0.22708 -0.21319 -0.20943 -0.20050 -0.08171 -0.06362 -0.01467 0.00351 0.03448 0.03852 0.06069 0.07755 0.09173 0.09585 0.11324 0.12393 0.13283 0.14579 0.15874 0.16400 0.16870 0.17284 0.19018 0.19375 0.21843 0.22245 0.22737 0.23347 0.23852 0.25241 0.25590 0.27541 0.28462 0.28967 0.30957 0.31502 0.31926 0.33581 0.35037 0.36148 0.37648 0.38073 0.39529 0.39966 0.41194 0.42439 0.43433 0.45644 0.47506 0.49218 0.49863 0.51306 0.53308 0.55100 0.56615 0.58086 0.60634 0.60820 0.60986 0.63326 0.65269 0.68252 0.69119 0.70867 0.74757 0.76641 0.77784 0.80148 0.82449 0.84567 0.86258 0.88540 0.89209 0.94494 0.96094 0.96726 0.97661 0.99289 1.03505 1.04942 1.06863 1.07771 1.09014 1.09831 1.13080 1.16330 1.19470 1.24685 1.33822 1.34883 1.43814 1.51018 1.67908 5.11573 5.12639 5.19675 7.42069 22.32584 22.44088 22.53123 22.54581 22.55395 22.57472 22.68083 31.44784 31.45759 31.51289 31.55248 41.55191 191.67397 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 S O N N N N C C C C C C C H H H H H H H H H H 0.286711 -0.265458 -0.413079 -0.017290 0.035359 -0.639812 0.090538 0.148492 0.159240 -0.358454 -0.394225 -0.603417 -0.830505 0.284077 0.318800 0.221068 0.278056 0.233795 0.332369 0.340207 0.275191 0.274196 0.244143 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N N N C C C C C C C 0.286711 -0.265458 -0.094279 -0.017290 0.035359 0.032763 0.090538 0.148492 0.159240 -0.074377 -0.394225 0.129502 -0.036976 0.00000 7.29620711e-01 2.72530605e+00 4.09747630e-01 2.11448480e+02 1.43138005e-01 1.28575106e+02 -2.16667493e+00 3.43521308e-02 6.46647679e+01 -9.7224 -5.7992 -2.8654 -0.0010 -0.0009 0.0008 46.7982 63.6387 78.0396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.7966 63.6364 78.0300 94.1614 110.3436 115.8257 155.6160 179.5042 202.6413 247.0935 267.9598 309.0183 334.1409 389.1841 420.6619 434.1235 457.1113 531.0125 559.4299 579.4851 660.0908 664.4201 699.7541 705.6949 725.1413 786.0704 790.7027 897.3299 953.9012 971.3380 977.5965 989.8956 1031.6443 1119.0529 1128.6633 1137.0082 1178.3651 1228.1937 1278.9341 1302.5793 1335.7371 1361.8447 1406.2025 1418.3050 1435.7482 1450.8383 1452.2647 1482.4961 1508.4839 1516.3051 1542.5227 1600.6186 1610.5535 2979.9635 3022.7658 3063.0668 3117.7745 3146.6942 3153.0189 3156.5982 3513.2004 3518.3923 3666.9294 4.1611 4.5065 1.1085 3.7408 2.8576 1.2450 3.4886 4.0639 7.0112 6.1032 5.5459 4.3362 4.7148 4.8764 1.3361 3.0944 4.9112 4.4255 5.2359 1.3860 7.8077 7.5783 1.7773 5.0781 3.2196 3.9071 4.7390 5.1272 1.5541 3.5048 1.1808 1.3799 2.3518 1.3029 2.9882 1.7525 4.1559 2.9879 4.3063 2.5471 1.4173 2.2498 3.5458 1.2103 1.0530 1.1558 1.1899 1.1188 1.4245 3.5255 5.6731 4.2001 1.5162 1.0369 1.0282 1.1000 1.0987 1.1039 1.1055 1.0932 1.0464 1.0762 1.1045 0.0054 0.0108 0.0040 0.0195 0.0205 0.0098 0.0498 0.0772 0.1696 0.2195 0.2346 0.2440 0.3102 0.4352 0.1393 0.3436 0.6046 0.7352 0.9655 0.2742 2.0044 1.9711 0.5128 1.4900 0.9975 1.4224 1.7457 2.4324 0.8332 1.9483 0.6649 0.7967 1.4747 0.9613 2.2428 1.3349 3.3999 2.6555 4.1500 2.5463 1.4899 2.4583 4.1311 1.4345 1.2789 1.4334 1.4786 1.4488 1.9098 4.7758 7.9531 6.3399 2.3171 5.4254 5.5352 6.0806 6.2924 6.4402 6.4756 6.4179 7.6093 7.8495 8.7505 1.0225 3.7492 0.2808 5.5000 0.0232 1.6076 1.1628 4.2748 1.7501 5.4096 12.1726 8.7275 9.1300 16.1244 98.1607 43.3815 16.8064 14.8194 17.0759 121.1762 4.6845 5.6404 24.2987 22.0128 20.9080 7.0484 13.1576 19.5210 11.1388 5.1382 8.2480 14.2628 44.4732 11.9782 9.9468 25.5918 244.0407 172.9192 16.8543 37.4656 36.6772 109.6114 90.5500 35.3682 14.3286 78.9842 19.1303 23.4534 36.8550 178.9992 521.0629 392.8630 123.5699 78.1385 23.0661 33.1879 2.4436 10.8355 12.9775 1.9966 65.1726 10.3893 50.1160 16 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 -0.06 -0.05 0.03 -0.13 0.05 -0.02 -0.03 0.00 0.01 0.11 0.00 0.01 0.13 0.00 0.02 0.18 0.00 0.01 0.10 0.00 0.01 0.13 0.00 0.00 -0.02 0.00 0.01 0.13 0.00 0.01 0.08 0.06 -0.03 -0.19 -0.04 -0.03 -0.27 0.00 0.01 0.14 0.11 -0.08 0.09 0.02 0.01 -0.11 -0.01 0.06 -0.32 0.18 -0.15 -0.26 0.00 0.03 0.20 0.01 0.03 0.21 0.09 -0.11 -0.26 -0.15 0.05 -0.26 -0.05 -0.05 -0.42 -0.01 -0.01 -0.12 -0.03 -0.14 0.27 0.04 0.06 -0.14 0.00 0.01 0.05 -0.01 0.00 -0.09 -0.01 0.03 0.13 0.00 0.01 0.04 0.00 0.01 0.07 0.00 -0.02 0.08 -0.01 0.00 -0.03 -0.01 0.00 -0.04 0.04 0.06 -0.22 0.00 0.01 0.13 0.00 0.01 -0.06 0.08 0.17 -0.23 0.05 -0.02 -0.54 -0.02 -0.16 -0.02 0.09 0.35 -0.15 -0.03 0.02 0.15 -0.04 0.04 0.02 0.06 0.16 0.21 -0.04 -0.12 0.25 0.00 0.00 0.08 0.00 0.00 -0.02 0.01 -0.01 0.05 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 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