Gaussian 09 GINC-KIMIK2034 CBGUSER 000125456 EM64L-G09RevD.01 18-Jul-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 214.1552999999999 0 1 AuxInfo=1/0/N:16,15,17,12,14,13,8,9,7,6,5,10,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5s7;s6;s1s5;s2s3;s6;s9s11;s10s12;s7;s9;s1;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20704.inp" -scrdir="/scratch/" chk=000125456.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125456 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 10 17 11 4 7 11 5 6 8 10 9 12 8 15 18 13 16 14 13 14 19 20 21 22 23 24 25 26 27 28 29 30 1.3679 1.4237 1.2199 1.3742 1.3729 1.3923 1.3845 1.3943 1.4224 1.4064 1.4731 1.3973 1.3821 1.4784 1.0819 1.352 1.4996 1.4052 1.4968 1.4001 1.0869 1.0861 1.088 1.0954 1.0946 1.0946 1.0956 1.0952 1.0952 1.0934 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 4 4 7 3 3 5 4 4 8 4 4 9 3 3 8 5 5 7 6 6 13 1 1 5 2 2 3 6 6 14 9 9 11 10 10 12 7 7 7 22 22 23 9 9 9 25 25 26 1 1 1 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 7 11 11 5 6 6 8 10 10 9 12 12 8 15 15 7 18 18 13 16 16 5 14 14 3 13 13 14 19 19 11 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.8264 108.8535 121.5847 129.5618 109.0261 125.956 125.0178 106.1273 117.8933 135.9793 114.5192 116.3559 129.1249 107.9781 123.3858 128.6361 108.0149 126.5808 125.4043 120.0157 118.3368 121.6475 121.6772 119.6293 118.6936 121.0874 124.8345 114.078 120.5743 120.7331 118.6926 123.8463 120.8435 115.3102 121.4651 119.5735 118.9614 110.8435 111.0611 111.0699 107.3308 107.3308 109.0548 111.8588 110.7328 110.7302 107.3036 107.3046 108.7589 108.3228 110.6337 110.5533 108.6032 108.6122 110.0509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 17 17 10 10 10 7 7 11 11 4 4 11 11 4 4 7 7 3 3 6 6 3 3 5 5 4 4 10 10 4 4 8 8 4 4 12 12 4 4 9 9 3 3 15 15 3 3 3 8 8 8 6 6 16 16 6 6 6 13 13 13 1 1 5 5 2 2 3 3 6 6 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 17 17 17 4 4 4 4 7 7 7 7 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 5 14 28 29 30 5 6 5 6 8 15 8 15 2 13 2 13 8 10 8 10 9 12 9 12 7 18 7 18 1 14 1 14 13 16 13 16 14 19 14 19 5 18 5 18 22 23 24 22 23 24 11 20 11 20 25 26 27 25 26 27 12 21 12 21 9 20 9 20 10 21 10 21 -90.0006 90.0003 179.6823 60.7496 -61.4213 -0.0032 179.9963 -179.9992 0.0003 0.0032 -179.9793 179.9988 0.0163 -179.9632 -0.0011 0.0416 -179.9962 0.002 179.9945 -179.9976 -0.005 0.004 179.9975 -179.9965 -0.003 0.0 -179.9944 -179.9905 0.0151 -179.9943 0.0049 -0.0047 179.9945 -0.0076 179.9898 179.9999 -0.0027 0.0113 179.9937 -179.9963 -0.0139 -0.0019 179.9926 179.9793 -0.0262 179.9768 -60.802 60.7499 -0.0018 119.2194 -119.2287 0.0075 179.9956 -179.9898 -0.0017 -179.9927 60.3695 -60.3554 0.0047 -119.6331 119.6419 -179.9976 0.0367 0.0033 -179.9625 179.9576 -0.0311 -0.0029 -179.9916 -0.0117 179.9542 -179.9945 -0.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7604 LenP2D= 25675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.62D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00731 0.01009 0.01258 0.01397 0.01536 0.01659 0.01698 0.01830 0.01866 0.01953 0.02027 0.02056 0.02092 0.02103 0.02136 0.02195 0.02288 0.02688 0.03455 0.04581 0.07030 0.07188 0.07270 0.07465 0.10027 0.10816 0.13967 0.15693 0.15927 0.15986 0.16000 0.16003 0.16008 0.16016 0.16028 0.16102 0.16301 0.16971 0.17228 0.20528 0.21931 0.23230 0.23572 0.24123 0.24679 0.24889 0.25006 0.25160 0.25237 0.26521 0.30681 0.32522 0.33332 0.34028 0.34092 0.34196 0.34234 0.34247 0.34281 0.34352 0.34401 0.34512 0.34948 0.35058 0.35187 0.35242 0.35434 0.36048 0.37293 0.38733 0.39310 0.41381 0.43948 0.44803 0.45205 0.45541 0.46347 0.47329 0.48141 0.48624 0.53345 0.56676 0.89361 RFO step: Lambda=-1.14684338D-07. 1 2 3 0.00096845 0.00000171 0.00000000 0.00000097 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.63768 2.77246 2.39875 2.64046 2.70187 2.71967 2.69881 2.66549 2.76527 2.69316 2.75432 2.69290 2.62872 2.83273 2.05372 2.62544 2.86068 2.69750 2.77340 2.65841 2.06871 2.06762 2.06744 2.08484 2.08650 2.08646 2.08251 2.09098 2.09067 2.07820 2.08864 2.08889 2.08395 1.89592 2.11779 2.26947 1.90586 2.16461 2.21271 1.84023 2.01910 2.42385 2.04164 2.01228 2.22927 1.88102 2.14656 2.25560 1.90174 2.23295 2.14850 2.06931 2.09847 2.11541 2.21432 1.98558 2.08329 2.12070 2.17656 1.98593 2.10479 2.09820 2.08020 2.18709 2.10695 1.98914 2.13421 2.04255 2.10642 1.91054 1.94827 1.94809 1.90341 1.90361 1.84839 1.94200 1.93864 1.93973 1.88581 1.88620 1.86865 1.83181 1.93744 1.93746 1.91593 1.91624 1.92300 -0.00919 3.13289 -3.13389 1.08048 -1.06470 -0.00053 -3.14112 3.13960 -0.00099 0.00019 -3.14106 -3.13977 0.00216 -3.14047 0.00106 -0.00069 3.14084 0.00065 -3.14058 3.14120 -0.00003 -0.00014 3.14145 -3.14055 0.00105 -0.00053 3.14030 3.14057 -0.00179 3.14111 -0.00100 0.00005 3.14113 0.00109 -3.13958 -3.14050 0.00201 -0.00103 3.14107 3.14057 -0.00053 0.00022 -3.14066 3.14144 0.00056 3.13879 -1.03530 1.02956 -0.00239 2.10671 -2.11161 -0.00100 3.14140 3.13966 -0.00112 -3.13227 1.04921 -1.02932 0.01027 -2.09144 2.11322 -3.14103 -0.00016 0.00101 -3.14131 3.14145 -0.00090 -0.00008 3.14076 0.00006 -3.14078 3.14116 0.00032 0.00004 -0.00008 0.00012 -0.00002 0.00005 0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00005 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00011 -0.00003 0.00008 0.00003 0.00007 -0.00002 -0.00004 -0.00011 -0.00003 0.00012 -0.00002 -0.00001 0.00004 0.00003 0.00000 0.00009 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00005 0.00010 0.00002 -0.00025 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00005 0.00006 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00010 0.00012 -0.00002 -0.00006 0.00004 0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00007 0.00011 0.00002 -0.00013 0.00011 0.00002 0.00000 -0.00006 0.00009 0.00001 -0.00006 -0.00001 0.00007 -0.00007 0.00002 0.00000 -0.00001 0.00002 -0.00011 -0.00014 0.00013 0.00005 0.00005 0.00148 0.00116 -0.00231 -0.00242 -0.00231 0.00011 -0.00001 -0.00001 -0.00013 -0.00014 0.00007 -0.00001 0.00020 -0.00018 0.00034 -0.00033 0.00020 -0.00003 0.00005 0.00009 0.00017 -0.00010 -0.00010 -0.00024 -0.00023 -0.00005 -0.00033 -0.00017 -0.00045 -0.00041 -0.00007 -0.00029 0.00005 0.00009 -0.00005 0.00008 -0.00006 0.00020 0.00019 0.00021 0.00020 0.00012 0.00038 -0.00011 0.00015 0.00034 0.00047 0.00036 0.00060 0.00072 0.00061 0.00016 -0.00002 0.00030 0.00011 -0.00054 -0.00061 -0.00060 -0.00068 -0.00075 -0.00074 0.00036 -0.00002 0.00006 -0.00032 0.00017 0.00035 -0.00037 -0.00020 -0.00013 0.00026 -0.00012 0.00028 0.00002 -0.00010 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00006 0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 0.00008 -0.00011 0.00003 0.00004 -0.00006 0.00001 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00003 -0.00002 0.00005 -0.00003 -0.00005 0.00003 0.00002 0.00004 0.00001 -0.00002 -0.00005 0.00000 -0.00002 0.00013 0.00010 0.00002 -0.00013 -0.00010 0.00121 0.00097 -0.00134 -0.00142 -0.00146 -0.00019 -0.00038 0.00011 -0.00008 0.00047 0.00012 0.00015 -0.00021 0.00013 -0.00008 0.00049 0.00028 -0.00016 -0.00010 0.00004 0.00010 0.00019 0.00028 -0.00003 0.00006 0.00046 0.00024 0.00038 0.00016 -0.00035 -0.00011 -0.00026 -0.00002 -0.00013 -0.00005 -0.00024 -0.00016 -0.00021 -0.00014 -0.00010 -0.00003 -0.00057 -0.00037 -0.00019 0.00002 0.00062 0.00059 0.00064 0.00018 0.00015 0.00020 -0.00003 0.00009 -0.00011 0.00001 -0.00060 -0.00061 -0.00064 -0.00052 -0.00053 -0.00056 0.00018 0.00046 -0.00003 0.00025 -0.00008 -0.00019 0.00014 0.00002 0.00020 -0.00009 0.00014 -0.00016 0.00011 -0.00010 0.00015 -0.00005 0.00010 0.00002 0.00008 -0.00003 -0.00005 -0.00005 -0.00001 0.00012 0.00002 0.00000 0.00000 0.00006 0.00003 0.00007 0.00006 -0.00005 0.00000 -0.00002 0.00001 -0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00012 0.00004 -0.00029 0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00005 -0.00006 0.00002 0.00004 0.00005 -0.00009 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00003 -0.00006 0.00009 -0.00005 -0.00009 0.00014 0.00001 -0.00016 0.00015 0.00004 -0.00001 -0.00001 0.00006 -0.00004 -0.00003 0.00001 0.00011 -0.00007 0.00000 -0.00005 -0.00001 0.00000 0.00003 -0.00004 0.00015 -0.00008 -0.00005 0.00269 0.00213 -0.00365 -0.00384 -0.00376 -0.00008 -0.00038 0.00009 -0.00021 0.00033 0.00019 0.00014 0.00000 -0.00005 0.00027 0.00016 0.00048 -0.00019 -0.00005 0.00012 0.00027 0.00008 0.00019 -0.00028 -0.00017 0.00040 -0.00010 0.00021 -0.00029 -0.00076 -0.00018 -0.00055 0.00003 -0.00004 -0.00010 -0.00016 -0.00021 0.00000 0.00005 0.00011 0.00017 -0.00045 0.00001 -0.00030 0.00017 0.00096 0.00105 0.00100 0.00078 0.00088 0.00082 0.00013 0.00007 0.00019 0.00013 -0.00114 -0.00122 -0.00124 -0.00120 -0.00128 -0.00130 0.00054 0.00044 0.00003 -0.00007 0.00010 0.00015 -0.00024 -0.00018 0.00007 0.00017 0.00002 0.00012 2.63779 2.77236 2.39890 2.64041 2.70197 2.71969 2.69888 2.66546 2.76521 2.69311 2.75431 2.69302 2.62874 2.83274 2.05372 2.62551 2.86071 2.69757 2.77347 2.65837 2.06871 2.06761 2.06745 2.08481 2.08648 2.08649 2.08250 2.09095 2.09068 2.07819 2.08875 2.08893 2.08365 1.89595 2.11776 2.26948 1.90586 2.16466 2.21266 1.84022 2.01912 2.42385 2.04164 2.01231 2.22923 1.88096 2.14658 2.25564 1.90179 2.23286 2.14853 2.06931 2.09849 2.11539 2.21430 1.98558 2.08330 2.12068 2.17654 1.98596 2.10475 2.09814 2.08029 2.18704 2.10686 1.98928 2.13422 2.04239 2.10657 1.91058 1.94826 1.94808 1.90347 1.90356 1.84835 1.94201 1.93875 1.93967 1.88581 1.88616 1.86864 1.83180 1.93747 1.93742 1.91608 1.91616 1.92295 -0.00650 3.13502 -3.13754 1.07665 -1.06846 -0.00061 -3.14150 3.13969 -0.00120 0.00052 -3.14087 -3.13963 0.00216 -3.14053 0.00132 -0.00053 3.14132 0.00046 -3.14063 3.14132 0.00023 -0.00006 -3.14155 -3.14082 0.00087 -0.00013 3.14021 3.14077 -0.00208 3.14035 -0.00117 -0.00051 3.14116 0.00105 -3.13968 -3.14066 0.00180 -0.00103 3.14112 3.14068 -0.00036 -0.00024 -3.14064 3.14114 0.00073 3.13975 -1.03425 1.03056 -0.00160 2.10759 -2.11079 -0.00087 3.14147 3.13985 -0.00100 -3.13341 1.04799 -1.03056 0.00907 -2.09272 2.11191 -3.14049 0.00027 0.00104 -3.14138 3.14155 -0.00075 -0.00031 3.14058 0.00013 -3.14060 3.14118 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000020 0.006192 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.044576e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 10 17 11 4 7 11 5 6 8 10 9 12 8 15 18 13 16 14 13 14 19 20 21 22 23 24 25 26 27 28 29 30 1.3958 1.4671 1.2694 1.3973 1.4298 1.4392 1.4281 1.4105 1.4633 1.4252 1.4575 1.425 1.3911 1.499 1.0868 1.3893 1.5138 1.4275 1.4676 1.4068 1.0947 1.0941 1.094 1.1033 1.1041 1.1041 1.102 1.1065 1.1063 1.0997 1.1053 1.1054 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 4 4 7 3 3 5 4 4 8 4 4 9 3 3 8 5 5 7 6 6 13 1 1 5 2 2 3 6 6 14 9 9 11 10 10 12 7 7 7 22 22 23 9 9 9 25 25 26 1 1 1 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 7 11 11 5 6 6 8 10 10 9 12 12 8 15 15 7 18 18 13 16 16 5 14 14 3 13 13 14 19 19 11 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 119.4014 108.6284 121.3404 130.0311 109.198 124.0233 126.7787 105.4375 115.6859 138.8766 116.9772 115.2949 127.7279 107.7746 122.989 129.2364 108.9615 127.9387 123.0998 118.5629 120.2332 121.2039 126.8712 113.7651 119.3637 121.5071 124.7078 113.7851 120.5955 120.2181 119.1865 125.3111 120.7195 113.9695 122.2813 117.0296 120.6892 109.4658 111.6278 111.6173 109.0575 109.0686 105.9047 111.2684 111.0757 111.1386 108.0488 108.0715 107.0658 104.9548 111.0072 111.0084 109.7747 109.7926 110.18 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 17 17 10 10 10 7 7 11 11 4 4 11 11 4 4 7 7 3 3 6 6 3 3 5 5 4 4 10 10 4 4 8 8 4 4 12 12 4 4 9 9 3 3 15 15 3 3 3 8 8 8 6 6 16 16 6 6 6 13 13 13 1 1 5 5 2 2 3 3 6 6 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 10 10 17 17 17 4 4 4 4 7 7 7 7 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 8 8 8 8 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 5 14 28 29 30 5 6 5 6 8 15 8 15 2 13 2 13 8 10 8 10 9 12 9 12 7 18 7 18 1 14 1 14 13 16 13 16 14 19 14 19 5 18 5 18 22 23 24 22 23 24 11 20 11 20 25 26 27 25 26 27 12 21 12 21 9 20 9 20 10 21 10 -0.5266 179.5012 -179.5587 61.907 -61.0026 -0.0306 -179.9728 179.8858 -0.0565 0.0109 -179.9695 -179.8958 0.1238 -179.9358 0.0606 -0.0393 179.9571 0.0371 -179.9422 179.9773 -0.0019 -0.0083 -180.0082 -179.9402 0.0599 -0.0304 179.9261 179.9412 -0.1023 179.9722 -0.057 0.0027 179.9734 0.0624 -179.8848 -179.9376 0.1151 -0.0588 179.9698 179.9413 -0.0301 0.0125 -179.9465 179.9912 0.0322 179.8392 -59.3185 58.9897 -0.1367 120.7057 -120.9861 -0.0573 179.989 179.8894 -0.0643 -179.466 60.1154 -58.9759 0.5882 -119.8304 121.0783 -179.9676 -0.0093 0.058 -179.9838 179.992 -0.0516 -0.0044 179.952 0.0035 -179.9532 179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,15,17,12,14,13,8,9,7,6,5,10,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5s7;s6;s1s5;s2s3;s6;s9s11;s10s12;s7;s9;s1;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.937210 0.000000 4.668304 2.276097 0.000000 3.658880 3.525070 1.374232 0.000000 2.422712 4.518805 2.246265 1.384458 0.000000 4.211742 4.142239 2.466274 1.394255 2.464953 0.000000 4.445274 2.896650 1.372942 2.234476 2.269250 3.584139 0.000000 3.152445 4.210974 2.228582 2.243663 1.422419 3.598067 1.382111 0.000000 5.674450 3.632416 2.821685 2.412161 3.736451 1.473060 4.172778 4.608924 0.000000 1.367909 5.827932 3.558723 2.390894 1.406369 2.844262 3.665784 2.622621 4.306746 0.000000 5.983635 1.219911 1.392282 2.414787 3.570891 2.922673 2.501670 3.594257 2.514406 4.786532 0.000000 3.686274 5.526759 3.681186 2.371924 2.811494 1.397262 4.575108 4.194925 2.592260 2.447145 4.309602 0.000000 6.348873 2.411314 2.424692 2.729733 4.104222 2.447487 3.762952 4.582598 1.351967 5.019342 1.496762 3.777639 0.000000 2.397145 6.226498 4.092491 2.728735 2.418692 2.429529 4.601801 3.816715 3.840439 1.405185 5.059833 1.400057 4.866726 0.000000 5.730017 2.846678 2.510906 3.653216 3.717977 4.937585 1.478438 2.578303 5.274373 5.091982 3.077465 6.019615 4.550360 6.078255 0.000000 6.634114 4.902042 4.321221 3.786418 5.008332 2.552622 5.668399 6.024950 1.499635 5.291870 3.896743 3.075624 2.490843 4.473157 6.764853 0.000000 1.423667 7.594796 5.383950 4.460536 3.256240 5.017646 5.063243 3.779020 6.443399 2.378177 6.690757 4.479267 7.093227 3.228551 6.243718 7.378049 0.000000 3.138413 5.089923 3.271701 3.293256 2.242317 4.609014 2.193920 1.081888 5.680897 3.080392 4.602429 5.046238 5.655334 4.430986 2.944674 7.079564 3.595096 0.000000 4.541495 6.247252 4.608665 3.373617 3.897887 2.164658 5.603337 5.280121 2.889742 3.417864 5.032097 1.086855 4.217127 2.145353 7.023511 2.804242 5.266077 6.129996 0.000000 7.432041 2.657967 3.387046 3.814808 5.186000 3.445959 4.658448 5.595422 2.124367 6.097155 2.193112 4.701484 1.086059 5.875275 5.231790 2.717512 8.162373 6.655000 4.983647 0.000000 2.629655 7.307996 5.179828 3.816657 3.406268 3.405972 5.641090 4.751668 4.732738 2.160394 6.133026 2.149190 5.852481 1.087979 7.110712 5.130680 3.298194 5.232181 2.448689 6.822854 0.000000 5.740711 3.934705 3.404832 4.354902 4.086725 5.714330 2.130268 2.731711 6.221656 5.354331 4.143181 6.658376 5.594230 6.505191 1.095365 7.720775 6.154505 2.669116 7.707227 6.314254 7.474279 0.000000 6.369977 2.653399 2.849183 4.068201 4.299877 5.248484 2.132399 3.280946 5.409914 5.671601 3.104131 6.401243 4.558147 6.572383 1.094626 6.858862 6.720803 3.686556 7.358416 5.115421 7.617163 1.764193 0.000000 6.369907 2.653556 2.848971 4.067958 4.299797 5.248121 2.132475 3.281064 5.409487 5.671456 3.103767 6.400922 4.557690 6.572119 1.094583 6.858443 7.049735 3.686871 7.358017 5.114982 7.616741 1.764158 1.782877 0.000000 7.653914 4.923708 4.845618 4.573192 5.878942 3.485232 6.218483 6.762573 2.161642 6.297345 4.117033 4.156684 2.620349 5.548926 7.149565 1.095603 8.389102 7.838055 3.888413 2.382979 6.225839 8.169348 7.145949 7.145542 0.000000 6.640203 5.556832 4.814875 4.135382 5.237268 2.847307 6.112088 6.341885 2.147362 5.348807 4.525590 3.054227 3.206611 4.404017 7.269869 1.095183 7.518760 7.362181 2.596356 3.471264 4.935389 8.184063 7.504447 7.289453 1.764525 0.000000 6.639991 5.556577 4.814724 4.135199 5.237029 2.847190 6.111913 6.341656 2.147366 5.348593 4.525536 3.054047 3.206667 4.403851 7.269821 1.095231 7.211411 7.361912 2.596331 3.471353 4.935482 8.184056 7.289823 7.503999 1.764574 1.780570 0.000000 2.049614 8.513804 6.311004 5.440653 4.161594 6.038074 5.852317 4.508118 7.480694 3.284524 7.653845 5.453388 8.117848 4.131872 6.931125 8.411647 1.093350 4.102230 6.203238 9.194384 4.041384 6.697666 7.463225 7.723563 9.434046 8.494474 8.258577 0.000000 2.079218 7.081327 4.985103 4.279641 3.100278 5.033145 4.519802 3.312363 6.369285 2.684454 6.284977 4.768249 6.844957 3.711964 5.571864 7.430384 1.094560 3.059292 5.645310 7.894433 4.025928 5.432199 5.945290 6.473772 8.373976 7.714521 7.277093 1.776802 0.000000 2.078312 7.972612 5.781563 4.726182 3.733304 5.008909 5.679859 4.503068 6.400559 2.688069 6.990098 4.271774 7.191431 3.070461 6.937603 7.156826 1.094663 4.499092 4.889890 8.228914 2.914587 6.963456 7.320601 7.754448 8.188297 7.302533 6.840387 1.776986 1.793864 0.000000 0.6905670 0.4404715 0.2754839 -9.94628 -9.94569 -9.93782 -9.93709 -9.92248 -9.91522 -9.91004 -9.90975 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2.975108 5.346311 4.211704 2.875208 6.687426 2.803014 6.356820 5.206405 7.049636 4.117170 5.187002 7.887911 1.105259 2.358133 6.182005 8.122181 4.486382 4.881172 6.030519 5.766857 8.806691 7.911853 8.101710 1.803738 0.000000 2.130058 7.106294 4.928321 4.347911 2.969404 5.335238 4.208176 2.874601 6.675281 2.796881 6.347135 5.195625 7.037901 4.108495 5.185663 7.875273 1.105393 2.365748 6.170596 8.109958 4.478645 4.884578 5.756803 6.034897 8.791635 8.102145 7.888840 1.804046 1.812849 0.000000 0.6637034 0.4395559 0.2657703 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7594 LenP2D= 25539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.02D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.197332944771 -745.300299353931 -0.102966409161 -745.394809892112 -0.094510538181 -744.879953962563 0.514855929550 -745.474812615145 -0.594858652583 -745.513884819118 -0.039072203973 -745.517032094733 -0.003147275615 -745.517338336176 -0.000306241442 -745.517368399853 -0.000030063677 -745.517375275633 -0.000006875780 -745.517483060017 -0.000107784384 -745.517483166196 -0.000000106179 -745.517483287827 -0.000000121631 -745.517483474282 -0.000000186455 -745.517483492166 -0.000000017884 -745.517483492788 -0.000000000623 -745.517483492863 -0.000000000074 -745.517483492875 -0.000000000012 -745.517483493 18 7.431845208759e+02 -4.084575358012e+03 1.422276809222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.61901819e-01 -8.50750996e-01 -6.17532095e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015781552 0.009161344 0.028643478 -0.053877108 0.044218124 -0.003309161 -0.005844597 -0.021254135 -0.000632881 -0.003697700 -0.022032721 0.000345975 0.023799894 0.002046281 0.001835747 -0.027189239 0.003655850 -0.002058250 0.017194337 0.034948751 0.001595234 0.009581263 0.020622714 0.000088370 0.025505752 -0.023071028 0.001407709 -0.011803272 -0.009386265 -0.004031222 0.013329189 -0.056116439 0.000329446 0.000904763 -0.013652866 0.000547673 -0.009354117 0.030210019 -0.000235094 0.005588510 -0.005307348 0.000015470 0.000427298 0.008949908 0.000122529 -0.005956427 -0.001368287 -0.000382207 0.009809936 0.004564163 -0.013818356 0.002016699 0.003763621 0.000989630 -0.001684764 -0.005479412 -0.000052001 -0.005588149 0.001116656 -0.000368237 0.005430747 -0.000592227 0.000880182 0.006125441 0.002225586 0.000505758 -0.007436311 0.000834385 -0.002309256 -0.007605715 0.000783680 0.001295612 -0.004926582 0.000136850 -0.000376994 0.003841641 -0.004601216 0.004317065 0.004426570 -0.004512537 -0.003853444 0.004098655 0.001747091 0.003741828 -0.003859740 0.004973440 -0.007771185 0.000961473 -0.006583982 -0.007463418 0.056116439 0.013924737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.541572742655 -745.541582735561 -0.000009992906 -745.541582754390 -0.000000018829 -745.541582762812 -0.000000008423 -745.541582777666 -0.000000014853 -745.541582779086 -0.000000001420 -745.541582779134 -0.000000000048 -745.541582779147 -0.000000000013 -745.541582779157 -0.000000000010 -745.541582779 9 7.419446471901e+02 -4.049465330103e+03 1.405493871257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807367 -18.734338 -14.062352 -10.005622 -9.983735 -9.960396 -9.952930 -9.946738 -9.940382 -9.926399 -9.922782 -9.919746 -9.911376 -9.909871 -9.908967 -9.904486 -9.895600 -0.982705 -0.953348 -0.904082 -0.789120 -0.769236 -0.720930 -0.699881 -0.691925 -0.654922 -0.645916 -0.624352 -0.583630 -0.567266 -0.551804 -0.518613 -0.498373 -0.467589 -0.452222 -0.436871 -0.426859 -0.425866 -0.415547 -0.401167 -0.399026 -0.384222 -0.376749 -0.371388 -0.362391 -0.359441 -0.356542 -0.347750 -0.346170 -0.341339 -0.326343 -0.316718 -0.311604 -0.295490 -0.293271 -0.245994 -0.236132 -0.206130 -0.205800 -0.184108 -0.092651 -0.037509 -0.018501 -0.002556 0.030195 0.058347 0.069235 0.080819 0.092756 0.103250 0.110740 0.120610 0.124860 0.134290 0.144657 0.150551 0.153269 0.156009 0.161317 0.161638 0.164876 0.169761 0.178976 0.182115 0.185918 0.202434 0.210871 0.217908 0.218750 0.222690 0.236663 0.242228 0.245030 0.258884 0.262961 0.274560 0.275796 0.278463 0.287557 0.294302 0.297630 0.313294 0.321566 0.332707 0.334199 0.343673 0.349407 0.358401 0.361842 0.368611 0.373144 0.380616 0.388094 0.395409 0.406164 0.414679 0.422158 0.427308 0.439335 0.446039 0.458101 0.473632 0.482227 0.486991 0.500864 0.516836 0.530036 0.551849 0.556843 0.566351 0.585846 0.600875 0.614948 0.637680 0.665949 0.670409 0.691810 0.695176 0.727216 0.768279 0.775006 0.778010 0.796161 0.808768 0.824709 0.847939 0.871961 0.877859 0.896055 0.933101 0.947883 0.971403 0.980999 1.001658 1.017131 1.029247 1.040676 1.052838 1.062024 1.078834 1.080990 1.086835 1.087651 1.103735 1.118091 1.140614 1.153150 1.175686 1.179301 1.219625 1.269165 1.311489 1.328215 1.333137 1.365900 1.422957 1.484067 1.721653 1.788382 22.271895 22.462857 22.479442 22.503751 22.532626 22.579873 22.619839 22.623221 22.636896 22.679615 22.715634 22.739544 22.749236 22.808542 31.514965 41.547775 41.578529 29.116141 29.117230 22.043610 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13232 0.85936 0.94568 0.89719 1.05857 1.07532 1.29753 0.26240 0.24802 0.47221 1.13251 0.85918 0.97246 0.86629 1.17560 1.17298 1.02689 0.33480 0.32110 0.38669 1.15924 0.83088 0.83150 0.75073 0.99505 0.98313 1.10452 0.10196 0.12303 0.41575 1.17425 0.81368 0.75209 0.39376 0.87176 0.90375 0.83950 0.02394 -0.00005 0.20720 1.17424 0.81392 0.74449 0.41288 0.90204 0.90653 0.83676 -0.07657 -0.11456 0.24778 1.17423 0.81384 0.74558 0.45340 0.91680 0.90896 0.82428 -0.13461 -0.22691 0.21129 1.17443 0.81400 0.76437 0.31251 0.89847 0.83495 0.80975 -0.07407 -0.12522 0.19835 1.17429 0.81406 0.73883 0.57098 0.91887 0.89310 0.83041 0.12944 0.14621 0.28288 1.17446 0.81387 0.76235 0.37103 0.91432 0.91837 0.72391 -0.20378 -0.09417 0.21170 1.17447 0.81385 0.77239 0.36935 0.77148 0.94815 0.80219 0.01341 -0.04731 0.19917 1.17452 0.81397 0.79115 0.23386 0.80995 0.92484 0.75969 0.13657 0.08294 0.17509 1.17437 0.81400 0.74858 0.59277 0.91218 0.94187 0.75942 0.05401 0.15068 0.25620 1.17433 0.81401 0.74606 0.58397 0.94688 0.88437 0.80042 0.18643 0.11470 0.26590 1.17432 0.81407 0.74580 0.56154 0.93805 0.89733 0.79621 0.11574 0.09176 0.25434 1.17416 0.81433 0.72392 0.71645 0.93447 0.86785 0.94227 0.18399 0.17164 0.23819 1.17418 0.81430 0.72197 0.73928 0.93409 0.87706 0.92635 0.24903 0.16092 0.21503 1.17435 0.81432 0.75003 0.68835 0.95179 0.71629 0.96810 0.20399 0.07076 0.18712 0.51618 0.22850 0.51606 0.24110 0.51061 0.24271 0.51095 0.23942 0.51018 0.27202 0.50435 0.23947 0.50434 0.23940 0.51034 0.25089 0.50656 0.25607 0.50672 0.25644 0.51257 0.24575 0.51284 0.25675 0.51271 0.25665 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.248615 -0.248503 -0.295796 0.020132 0.152496 0.313135 0.392467 -0.499057 0.407935 0.182851 0.097412 -0.404083 -0.517066 -0.389165 -0.767271 -0.812206 -0.525091 0.255322 0.242838 0.246681 0.249629 0.217800 0.256178 0.256259 0.238769 0.237369 0.236842 0.241681 0.230411 0.230645 0.00000 1.35059536e+00 -3.44591467e-01 -4.49415861e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4329 -0.8759 -0.1142 3.5447 -101.8483 -84.3674 -102.2268 17.0169 -1.3871 -1.5787 -5.7008 11.7801 -6.0793 17.0169 -1.3871 -1.5787 61.8842 10.1125 33.9992 6.3627 2.1316 7.9591 -6.3520 13.0241 10.2218 -2.2202 -2945.6455 -2017.5549 -146.2123 202.5380 40.2073 -50.1709 43.6158 71.1078 53.9949 -823.8607 -534.3324 -400.5610 3.4697 17.7351 -26.0115 0 -745.5415828 5.51E-9 3.504E-5 -4.2383984,8.7581965,-4.5197981,12.6516162,-1.0312606,-1.1737126 C01 [X(C14H13N1O2)] 1.3505954 -0.3445915 -0.0449416 @ 0.000093405 0.000063700 -0.000066551 -0.000088937 0.000084380 -0.000001876 0.000014954 -0.000040089 -0.000022625 -0.000064010 0.000003327 -0.000055683 0.000031486 0.000021010 -0.000011279 -0.000010611 0.000042944 0.000008843 0.000002469 0.000046547 0.000039553 0.000004768 -0.000020952 0.000003259 0.000026417 -0.000020951 -0.000002569 -0.000043279 0.000023267 0.000080462 0.000104979 -0.000072063 -0.000009634 0.000053590 -0.000031537 -0.000001893 -0.000058275 0.000014797 0.000004843 -0.000040119 -0.000029917 0.000010089 0.000012925 0.000010599 -0.000006133 -0.000001568 -0.000001710 0.000007862 -0.000012738 -0.000125795 0.000006031 0.000014030 -0.000016589 0.000008710 -0.000012217 0.000002805 -0.000003257 0.000010799 -0.000016237 -0.000005634 0.000014492 0.000015030 0.000003524 -0.000013967 -0.000005631 0.000003231 0.000002563 -0.000002940 0.000007118 0.000002481 0.000005405 0.000004059 0.000007050 -0.000002874 -0.000005662 -0.000005278 -0.000003498 -0.000016290 -0.000006069 0.000000748 -0.000009136 -0.000005503 0.000006830 -0.000004067 -0.000045828 0.000034630 0.000042506 0.000011991 0.000014764 -0.000007802 214.1552999999999 AuxInfo=1/0/N:16,15,17,12,14,13,8,9,7,6,5,10,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5s7;s6;s1s5;s2s3;s6;s9s11;s10s12;s7;s9;s1;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000125456 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,15,17,12,14,13,8,9,7,6,5,10,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5s7;s6;s1s5;s2s3;s6;s9s11;s10s12;s7;s9;s1;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21871.inp" -scrdir="/scratch/" chk=000125456-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 000125456 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000241 0.000053 0.023995 0.006992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.835631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.4852089014 196 460 196 60 60 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,15,17,12,14,13,8,9,7,6,5,10,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5s7;s6;s1s5;s2s3;s6;s9s11;s10s12;s7;s9;s1;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.187395 0.000000 4.824560 2.364741 0.000000 3.752545 3.630911 1.397272 0.000000 2.523194 4.664384 2.303119 1.428147 0.000000 4.280849 4.204896 2.479405 1.410515 2.537977 0.000000 4.648693 3.022222 1.429769 2.296282 2.323616 3.654680 0.000000 3.368508 4.340203 2.278948 2.300754 1.463317 3.679699 1.391062 0.000000 5.735591 3.701485 2.856990 2.445230 3.812254 1.457525 4.263862 4.695855 0.000000 1.395803 5.968337 3.613447 2.415590 1.425161 2.894507 3.742847 2.704499 4.345326 0.000000 6.163701 1.269365 1.439190 2.472954 3.672366 2.935668 2.600491 3.690205 2.537968 4.873883 0.000000 3.687761 5.619912 3.719135 2.395392 2.878092 1.425021 4.662811 4.291185 2.587847 2.482257 4.352354 0.000000 6.456737 2.426251 2.434934 2.761897 4.178340 2.447646 3.827445 4.649012 1.389324 5.073285 1.467622 3.804290 0.000000 2.364690 6.338427 4.134052 2.744467 2.462481 2.459746 4.684135 3.909571 3.845217 1.427455 5.118145 1.406773 4.897915 0.000000 5.979843 2.961555 2.573947 3.729887 3.794654 5.015706 1.499018 2.611515 5.373713 5.196349 3.175447 6.121476 4.615492 6.182456 0.000000 6.687330 4.955822 4.370768 3.841394 5.108012 2.576420 5.775270 6.134972 1.513807 5.354080 3.917156 3.097030 2.530034 4.501692 6.875051 0.000000 1.467122 7.412732 5.140040 4.391859 2.974396 5.259467 4.543600 3.152908 6.664998 2.472116 6.568572 4.946455 7.150970 3.731350 5.630767 7.790196 0.000000 3.433209 5.204749 3.320100 3.361238 2.297367 4.709593 2.183418 1.086783 5.776579 3.206061 4.692614 5.173153 5.721377 4.567779 2.943404 7.202446 2.745445 0.000000 4.527635 6.326908 4.647632 3.403441 3.972304 2.190743 5.696133 5.383609 2.875310 3.461611 5.064449 1.094716 4.239473 2.163192 7.127992 2.807382 5.877256 6.266112 0.000000 7.545778 2.635244 3.402950 3.855019 5.267730 3.453749 4.724470 5.665519 2.163427 6.159010 2.157719 4.733883 1.094140 5.913090 5.293976 2.755390 8.241594 6.721594 5.009477 0.000000 2.505513 7.427910 5.226063 3.838263 3.434524 3.454904 5.717981 4.831259 4.756819 2.157310 6.200626 2.178752 5.901827 1.094042 7.210553 5.183531 3.972367 5.356513 2.499036 6.880756 0.000000 5.997006 4.058434 3.465819 4.424150 4.145904 5.791596 2.136924 2.746799 6.318621 5.451173 4.245545 6.757148 5.661705 6.606281 1.103249 7.831043 5.383307 2.644188 7.810320 6.381612 7.566755 0.000000 6.630284 2.731740 2.905474 4.146637 4.389776 5.321303 2.164765 3.332369 5.500640 5.786790 3.179933 6.502683 4.607819 6.681702 1.104127 6.957362 6.335843 3.710293 7.459924 5.157440 7.725522 1.797703 0.000000 6.632262 2.729034 2.903214 4.145115 4.390083 5.319300 2.164620 3.333626 5.497729 5.787618 3.177011 6.501262 4.604743 6.681455 1.104106 6.953693 6.342149 3.712409 7.458148 5.154003 7.725625 1.797810 1.762467 0.000000 7.714188 4.934253 4.875286 4.616867 5.969185 3.497959 6.305044 6.854932 2.171708 6.356502 4.105869 4.180277 2.638302 5.579179 7.234875 1.102015 8.756549 7.939007 3.901032 2.399439 6.283966 8.257039 7.214314 7.212683 0.000000 6.687950 5.629230 4.880533 4.203843 5.349304 2.890563 6.234582 6.468495 2.172704 5.421526 4.564575 3.086827 3.259378 4.442162 7.396640 1.106501 7.865511 7.505180 2.607394 3.521130 4.997159 8.310389 7.618580 7.404854 1.787281 0.000000 6.675204 5.638780 4.883288 4.200922 5.343400 2.883747 6.236579 6.466277 2.173366 5.410223 4.571705 3.071479 3.267003 4.426968 7.401749 1.106334 7.852578 7.502608 2.586649 3.532717 4.979131 8.314832 7.416403 7.620014 1.787403 1.779557 0.000000 2.048068 8.512426 6.235439 5.438970 4.038448 6.209313 5.630269 4.239415 7.641980 3.335622 7.660603 5.730578 8.200721 4.409787 6.665818 8.688663 1.099736 3.738193 6.570781 9.293953 4.400543 6.336078 7.369259 7.376842 9.689634 8.706751 8.691394 0.000000 2.129941 7.115212 4.935985 4.356692 2.975108 5.346310 4.211704 2.875208 6.687426 2.803014 6.356821 5.206405 7.049636 4.117170 5.187002 7.887911 1.105259 2.358133 6.182004 8.122181 4.486382 4.881172 6.030519 5.766857 8.806691 7.911853 8.101710 1.803738 0.000000 2.130057 7.106294 4.928321 4.347911 2.969404 5.335237 4.208177 2.874601 6.675281 2.796881 6.347135 5.195624 7.037901 4.108495 5.185664 7.875273 1.105392 2.365748 6.170596 8.109958 4.478644 4.884579 5.756804 6.034898 8.791635 8.102145 7.888840 1.804045 1.812849 0.000000 C14H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,15,17,12,14,13,8,9,7,6,5,10,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5s7;s6;s1s5;s2s3;s6;s9s11;s10s12;s7;s9;s1;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6637033 0.4395558 0.2657703 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= 8256 NPrTT= 42591 LenC2= 7594 LenP2D= 25539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.02D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.235078044642 -745.319998478116 -0.084920433475 -745.381348791057 -0.061350312941 -744.939523619969 0.441825171088 -745.511980211863 -0.572456591894 -745.533167137734 -0.021186925871 -745.540257079580 -0.007089941846 -745.541369717603 -0.001112638023 -745.541424060603 -0.000054343000 -745.541435786264 -0.000011725661 -745.541541781651 -0.000105995387 -745.541541602858 0.000000178793 -745.541541938845 -0.000000335987 -745.541542067933 -0.000000129088 -745.541542107323 -0.000000039390 -745.541542108172 -0.000000000849 -745.541542108263 -0.000000000091 -745.541542108322 -0.000000000059 -745.541542108314 0.000000000008 -745.541542108 19 7.419449238578e+02 -4.049465889398e+03 1.405494214530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202001. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 1.09D+03 2.90D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 3.22D+02 3.11D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 1.80D+00 1.04D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 9.01D-04 2.66D-03. 67 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 1.77D-07 4.09D-05. 15 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 1.94D-11 4.22D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 4.40D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.146 13.915 208.458 0.063 0.035 78.018 594.778 127.678 457.070 0.443 0.219 123.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1930.300S 2017-07-18T04:35:11.000+02:00 -18.80737 -18.73432 -14.06235 -10.00562 -9.98374 -9.96040 -9.95292 -9.94673 -9.94037 -9.92639 -9.92278 -9.91975 -9.91138 -9.90986 -9.90896 -9.90448 -9.89560 -0.98271 -0.95334 -0.90408 -0.78912 -0.76923 -0.72093 -0.69988 -0.69192 -0.65492 -0.64592 -0.62435 -0.58363 -0.56726 -0.55180 -0.51861 -0.49837 -0.46758 -0.45222 -0.43687 -0.42686 -0.42586 -0.41554 -0.40117 -0.39902 -0.38422 -0.37675 -0.37139 -0.36239 -0.35944 -0.35654 -0.34775 -0.34617 -0.34134 -0.32634 -0.31671 -0.31160 -0.29549 -0.29327 -0.24599 -0.23613 -0.20613 -0.20579 -0.18411 -0.09265 -0.03751 -0.01850 -0.00255 0.03020 0.05835 0.06923 0.08082 0.09275 0.10329 0.11074 0.12062 0.12486 0.13429 0.14466 0.15056 0.15328 0.15601 0.16132 0.16164 0.16488 0.16976 0.17898 0.18211 0.18594 0.20247 0.21087 0.21792 0.21877 0.22273 0.23668 0.24223 0.24504 0.25892 0.26296 0.27458 0.27580 0.27847 0.28760 0.29434 0.29764 0.31331 0.32167 0.33274 0.33426 0.34369 0.34942 0.35840 0.36185 0.36860 0.37317 0.38064 0.38812 0.39544 0.40615 0.41470 0.42216 0.42734 0.43935 0.44604 0.45810 0.47364 0.48221 0.48703 0.50089 0.51682 0.53006 0.55186 0.55686 0.56635 0.58585 0.60090 0.61497 0.63767 0.66593 0.67041 0.69184 0.69521 0.72721 0.76828 0.77502 0.77801 0.79616 0.80875 0.82470 0.84794 0.87196 0.87786 0.89605 0.93308 0.94788 0.97141 0.98099 1.00171 1.01713 1.02925 1.04066 1.05284 1.06203 1.07888 1.08100 1.08684 1.08764 1.10374 1.11811 1.14067 1.15319 1.17573 1.17928 1.21962 1.26917 1.31150 1.32822 1.33313 1.36591 1.42297 1.48406 1.72167 1.78841 22.27190 22.46286 22.47945 22.50375 22.53263 22.57987 22.61984 22.62323 22.63690 22.67962 22.71564 22.73955 22.74924 22.80855 31.51497 41.54777 41.57855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.248606 -0.248481 -0.295980 0.020761 0.152890 0.312683 0.392415 -0.499066 0.408007 0.182541 0.097333 -0.403996 -0.517110 -0.389153 -0.767223 -0.812246 -0.525092 0.255254 0.242853 0.246675 0.249625 0.217795 0.256167 0.256237 0.238774 0.237364 0.236841 0.241685 0.230417 0.230637 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.248606 -0.248481 -0.295980 0.020761 0.152890 0.312683 0.392415 -0.243812 0.408007 0.182541 0.097333 -0.161143 -0.270436 -0.139529 -0.037024 -0.099266 0.177647 0.00000 -1.28372646e+00 -5.45227252e-01 3.14450488e-03 2.44145653e+02 1.39153048e+01 2.08458163e+02 6.34220457e-02 3.49157378e-02 7.80177601e+01 -8.0337 -5.8008 -0.0008 -0.0007 -0.0004 1.4411 57.0419 79.8662 118.1692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.0368 79.8659 118.1670 137.4234 142.7610 161.7048 185.5111 188.9257 233.7182 234.3186 262.0559 268.8525 316.7829 328.3717 336.8908 388.1836 428.0985 445.4995 499.9212 504.4464 540.5575 602.4238 623.6714 625.1894 628.4494 634.0816 655.7551 707.8547 718.4800 770.4552 807.9201 818.3363 819.2104 873.9578 947.6749 952.5756 967.7946 1006.5389 1011.2786 1044.0146 1047.9175 1049.6459 1092.9552 1113.4928 1137.6577 1158.9416 1174.1814 1207.3420 1240.0762 1253.4680 1265.1124 1305.6841 1324.7753 1384.9999 1398.4731 1403.2560 1413.3628 1436.1219 1449.8495 1451.4782 1457.9172 1465.3279 1467.3517 1468.9303 1474.5871 1497.6441 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