Gaussian 09 GINC-KIMIK2073 CBGUSER 000228480 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,5,16,4,6,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3C3C3C3CC3C3CCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s5;s8;s9s11;s7;s8;s9;s1s2s10;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17286.inp" -scrdir="/scratch/" chk=000228480.chk nprocshared=4 mem=3GB #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 000228480 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 31 16 6 7 17 5 6 8 7 10 9 13 11 14 12 15 16 18 19 12 20 21 22 23 24 25 26 27 28 29 30 1.3777 0.9935 1.2095 1.4091 1.408 1.0006 1.4452 1.4334 1.418 1.3956 1.4824 1.4171 1.4762 1.3888 1.4925 1.3853 1.492 1.5038 1.1216 1.1141 1.4166 1.0883 1.0886 1.1004 1.1113 1.0969 1.1032 1.0967 1.1023 1.0986 1.0987 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 4 4 11 6 6 12 5 5 5 16 16 18 8 8 12 9 9 11 7 7 7 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 1 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 31 7 17 17 6 8 8 7 10 10 4 9 9 5 13 13 11 14 14 12 15 15 16 18 19 18 19 19 12 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 10 10 112.9023 108.5812 125.3685 126.0372 106.6768 134.6171 118.7041 107.9586 127.0528 124.9823 107.8733 129.2903 122.8364 108.8995 121.828 129.268 118.1257 121.3913 120.4661 116.4843 120.8082 122.7074 110.359 110.289 110.7004 110.4815 108.8751 106.0448 122.1852 119.8519 117.9623 121.6546 120.0744 118.2705 111.5344 110.1549 113.7073 106.8682 107.6167 106.6121 111.9784 112.7028 110.3603 107.359 106.6553 107.4873 111.4188 111.3589 112.145 108.115 106.7777 106.7621 119.4717 110.1906 130.3198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 7 7 17 17 6 6 17 17 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 4 7 7 7 3 3 4 4 3 3 3 5 5 5 4 4 14 14 4 4 4 11 11 11 6 6 15 15 6 6 6 12 12 12 5 5 18 18 19 19 8 8 20 20 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 16 16 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 2 10 4 9 4 9 5 13 5 13 7 10 7 10 3 9 3 9 11 14 11 14 3 13 3 13 16 18 19 16 18 19 12 15 12 15 22 23 24 22 23 24 12 20 12 20 25 26 27 25 26 27 11 21 11 21 28 29 30 28 29 30 1 2 1 2 1 2 9 21 9 21 -2.551 178.8362 -0.0616 179.958 178.6901 -1.2902 -0.5887 178.705 -179.33 -0.0362 -1.0186 178.0979 178.4482 -2.4353 0.6587 -179.3594 -178.9086 1.0733 179.5211 -1.9686 -1.0613 177.4491 0.9979 -178.2271 -178.1415 2.6335 107.2006 -15.1496 -132.1956 -73.8252 163.8246 46.7786 179.6356 -0.2789 -0.3421 179.7434 105.005 -136.497 -16.9077 -75.8581 42.6399 162.2293 0.3948 -179.9097 -178.1299 1.5657 37.3318 158.5039 -81.3173 -144.1924 -23.0203 97.1584 -0.3708 179.8828 179.542 -0.2045 -59.7892 61.0099 -179.4204 120.3017 -118.8992 0.6706 -112.4776 69.1064 9.7594 -168.6566 125.8319 -52.5841 0.3513 -179.8979 -179.3498 0.4011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7431 LenP2D= 24933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.76D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00143 0.00320 0.00675 0.00873 0.01442 0.01536 0.01545 0.01579 0.01598 0.01752 0.01789 0.01980 0.02019 0.02033 0.02097 0.02157 0.02711 0.03492 0.04067 0.05965 0.06560 0.07131 0.07228 0.07254 0.07258 0.07335 0.07394 0.09909 0.13335 0.15160 0.15913 0.15946 0.15994 0.15999 0.16001 0.16003 0.16007 0.16018 0.16027 0.16068 0.16197 0.16333 0.21974 0.22576 0.23712 0.23827 0.24365 0.24615 0.24921 0.24993 0.25066 0.25370 0.25447 0.30604 0.31853 0.32148 0.32427 0.32501 0.33218 0.33375 0.33525 0.33685 0.33744 0.33813 0.33834 0.33946 0.34057 0.34128 0.34767 0.34980 0.35020 0.35267 0.36971 0.39441 0.41302 0.42206 0.42678 0.43463 0.45897 0.46406 0.47000 0.47534 0.48618 0.48998 0.52125 0.94498 RFO step: Lambda=-4.51516412D-08. 1 2 0.00074655 0.00000077 0.00000082 0.00000039 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 2.65191 1.88252 2.36633 2.64544 2.64995 1.92326 2.75935 2.72096 2.70671 2.65058 2.87323 2.67764 2.84051 2.66759 2.87044 2.66218 2.86695 2.87838 2.07631 2.08575 2.69251 2.07278 2.07255 2.09391 2.08136 2.09131 2.09414 2.08603 2.08850 2.09494 2.09499 2.08428 1.90671 1.92044 2.18629 2.17640 1.85866 2.35251 2.07200 1.87973 2.24614 2.15723 1.87474 2.23808 2.17036 1.89114 2.11323 2.27877 2.04255 2.14601 2.09462 2.01486 2.12226 2.14607 1.93603 1.93484 1.92820 1.90735 1.86551 1.89002 2.14361 2.06883 2.07074 2.12297 2.07911 2.08110 1.95453 1.92933 1.94308 1.89274 1.87595 1.86481 1.94860 1.92893 1.95175 1.86899 1.87667 1.88550 1.95234 1.95188 1.93534 1.87400 1.87308 1.87313 2.12404 1.95290 2.20599 -0.04323 3.07584 0.00172 -3.13717 3.13273 -0.00616 -0.00795 -3.14112 -3.13903 0.01098 -0.00967 -3.13699 3.13733 0.01002 0.00487 -3.13929 -3.14110 -0.00208 3.13986 0.00137 0.00419 -3.13430 0.01082 -3.14027 3.13904 -0.01205 1.74631 -0.37609 -2.47140 -1.37896 2.78183 0.68652 3.13820 -0.00182 -0.00027 -3.14028 1.30966 -2.86091 -0.79109 -1.82141 0.29121 2.36103 -0.00427 3.13730 3.13432 -0.00730 1.17951 -3.02533 -0.92409 -1.95889 0.11944 2.22069 0.00037 -3.13969 3.14036 0.00030 -1.05113 1.05175 -3.14141 2.09216 -2.08815 0.00188 -1.61031 1.50749 0.52813 -2.63726 2.56981 -0.59559 0.00200 -3.14113 -3.13957 0.00049 0.00005 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0.00000 0.00002 0.00001 -0.00007 -0.00004 0.00011 -0.00010 -0.00006 0.00005 0.00018 -0.00003 0.00009 -0.00008 0.00040 0.00000 0.00049 -0.00005 -0.00039 -0.00023 -0.00057 0.00000 -0.00012 0.00015 0.00003 0.00013 0.00005 -0.00007 -0.00015 0.00008 -0.00047 0.00040 -0.00015 0.00117 0.00140 0.00133 0.00078 0.00101 0.00094 -0.00012 -0.00008 0.00003 0.00006 -0.00262 -0.00244 -0.00260 -0.00202 -0.00183 -0.00199 0.00005 0.00005 0.00013 0.00012 -0.00031 -0.00029 -0.00033 -0.00039 -0.00037 -0.00041 -0.00005 -0.00004 -0.00008 -0.00008 -0.00003 -0.00004 -0.00006 0.00000 -0.00001 -0.00002 0.00015 0.00018 -0.00011 -0.00007 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00009 0.00000 -0.00007 0.00001 0.00000 -0.00001 0.00006 0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00006 -0.00006 0.00006 -0.00001 -0.00001 0.00000 -0.00008 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 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0.00116 0.00115 0.00061 0.00106 0.00104 -0.00034 -0.00028 0.00000 0.00007 -0.00256 -0.00239 -0.00265 -0.00194 -0.00177 -0.00203 -0.00001 -0.00002 0.00006 0.00006 -0.00041 -0.00044 -0.00037 -0.00050 -0.00052 -0.00045 -0.00004 0.00004 -0.00011 -0.00003 -0.00008 -0.00010 -0.00011 -0.00002 -0.00004 -0.00005 -0.00087 -0.00092 -0.00135 -0.00140 -0.00120 -0.00125 0.00005 -0.00003 0.00005 -0.00002 2.65209 1.88253 2.36628 2.64545 2.64995 1.92324 2.75939 2.72101 2.70670 2.65057 2.87334 2.67759 2.84050 2.66759 2.87041 2.66221 2.86693 2.87824 2.07624 2.08579 2.69245 2.07277 2.07254 2.09386 2.08134 2.09131 2.09417 2.08601 2.08853 2.09492 2.09499 2.08427 1.90662 1.92045 2.18632 2.17636 1.85865 2.35250 2.07203 1.87973 2.24588 2.15748 1.87473 2.23816 2.17029 1.89116 2.11322 2.27877 2.04257 2.14597 2.09464 2.01490 2.12234 2.14595 1.93584 1.93463 1.92838 1.90721 1.86586 1.89005 2.14357 2.06884 2.07078 2.12301 2.07901 2.08117 1.95441 1.92929 1.94314 1.89296 1.87605 1.86460 1.94853 1.92898 1.95178 1.86897 1.87666 1.88551 1.95236 1.95188 1.93534 1.87398 1.87310 1.87312 2.12393 1.95278 2.20623 -0.04332 3.07572 0.00157 -3.13702 3.13249 -0.00610 -0.00775 -3.14043 -3.13874 0.01177 -0.00960 -3.13701 3.13708 0.00967 0.00491 -3.13953 -3.14079 -0.00206 3.14020 0.00163 0.00417 -3.13441 0.01066 -3.14099 3.13896 -0.01269 1.74702 -0.37493 -2.47025 -1.37834 2.78288 0.68757 3.13786 -0.00209 -0.00027 -3.14022 1.30710 -2.86330 -0.79374 -1.82335 0.28944 2.35900 -0.00429 3.13728 3.13439 -0.00724 1.17910 -3.02577 -0.92445 -1.95939 0.11892 2.22024 0.00033 -3.13965 3.14025 0.00027 -1.05121 1.05164 -3.14152 2.09215 -2.08818 0.00184 -1.61118 1.50657 0.52678 -2.63866 2.56860 -0.59683 0.00204 -3.14116 -3.13952 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.004924 0.000747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.984856e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 31 16 6 7 17 5 6 8 7 10 9 13 11 14 12 15 16 18 19 12 20 21 22 23 24 25 26 27 28 29 30 1.4033 0.9962 1.2522 1.3999 1.4023 1.0177 1.4602 1.4399 1.4323 1.4026 1.5204 1.4169 1.5031 1.4116 1.519 1.4088 1.5171 1.5232 1.0987 1.1037 1.4248 1.0969 1.0967 1.108 1.1014 1.1067 1.1082 1.1039 1.1052 1.1086 1.1086 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 16 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 4 4 11 6 6 12 5 5 5 16 16 18 8 8 12 9 9 11 7 7 7 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 1 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 31 7 17 17 6 8 8 7 10 10 4 9 9 5 13 13 11 14 14 12 15 15 16 18 19 18 19 19 12 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 10 10 109.2466 110.0331 125.2653 124.6986 106.4935 134.7889 118.717 107.7004 128.6945 123.5999 107.4148 128.2325 124.3525 108.3546 121.0791 130.5641 117.0294 122.9573 120.0131 115.4432 121.5963 122.9605 110.9261 110.8584 110.4777 109.2832 106.8859 108.2902 122.82 118.5352 118.6448 121.6375 119.124 119.2385 111.9861 110.5425 111.3303 108.4462 107.4842 106.846 111.6464 110.5193 111.827 107.0851 107.5254 108.0309 111.8609 111.8343 110.8869 107.3724 107.3197 107.3225 121.6987 111.8931 126.394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 7 7 17 17 6 6 17 17 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 4 7 7 7 3 3 4 4 3 3 3 5 5 5 4 4 14 14 4 4 4 11 11 11 6 6 15 15 6 6 6 12 12 12 5 5 18 18 19 19 8 8 20 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 16 16 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 2 10 4 9 4 9 5 13 5 13 7 10 7 10 3 9 3 9 11 14 11 14 3 13 3 13 16 18 19 16 18 19 12 15 12 15 22 23 24 22 23 24 12 20 12 20 25 26 27 25 26 27 11 21 11 21 28 29 30 28 29 30 1 2 1 2 1 2 9 21 9 -2.4772 176.2326 0.0985 -179.7466 179.4922 -0.3529 -0.4555 -179.9728 -179.8534 0.6293 -0.5543 -179.7364 179.756 0.5739 0.2792 -179.8682 -179.972 -0.1194 179.9008 0.0783 0.2401 -179.5824 0.6201 -179.9241 179.8537 -0.6905 100.0562 -21.5485 -141.6005 -79.0084 159.387 39.3349 179.8054 -0.1041 -0.0155 -179.925 75.0379 -163.918 -45.3261 -104.359 16.6851 135.277 -0.2447 179.7538 179.5833 -0.4181 67.5811 -173.3389 -52.9462 -112.2363 6.8436 127.2364 0.0212 -179.891 179.9293 0.0171 -60.2253 60.2607 -179.9895 119.8722 -119.6419 0.108 -92.2637 86.3725 30.2597 -151.104 147.239 -34.1248 0.1143 -179.9736 -179.8842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,5,16,4,6,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3C3C3C3CC3C3CCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s5;s8;s9s11;s7;s8;s9;s1s2s10;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236171 0.000000 5.379408 4.622958 0.000000 4.049076 4.321658 2.297769 0.000000 3.347030 3.117591 2.281019 1.445197 0.000000 5.247424 5.088939 1.409071 1.433358 2.309119 0.000000 4.349458 3.389410 1.407983 2.297832 1.395596 2.287414 0.000000 4.269971 5.174756 3.628670 1.418011 2.641605 2.453090 3.702125 0.000000 6.377126 6.414159 2.553903 2.503066 3.671061 1.417063 3.674476 2.883379 0.000000 2.364213 2.465312 3.712412 2.620651 1.482389 3.754083 2.552913 3.339218 5.059723 0.000000 5.549043 6.432243 4.151630 2.407504 3.822596 2.761391 4.630368 1.388761 2.446558 4.700448 0.000000 6.469678 6.962715 3.741524 2.812292 4.222891 2.382833 4.622870 2.455893 1.385277 5.405853 1.416644 0.000000 4.829201 3.218981 2.520674 3.747092 2.595148 3.694891 1.476193 5.126964 5.024168 3.181107 6.104132 6.065010 0.000000 3.638989 5.109800 4.831722 2.538361 3.220108 3.836795 4.541599 1.492546 4.375065 3.237230 2.501655 3.819201 5.810464 0.000000 7.656867 7.405171 3.079449 3.864155 4.820113 2.529808 4.444236 4.375250 1.492023 6.280513 3.830399 2.525626 5.566172 5.866937 0.000000 1.377706 1.209458 4.401298 3.543030 2.451501 4.570632 3.204496 4.204207 5.862095 1.503770 5.527057 6.228064 3.492137 3.971610 7.022810 0.000000 6.265928 5.293602 1.000644 3.263220 3.245134 2.149199 2.154398 4.536871 2.899337 4.631606 4.888964 4.236526 2.810636 5.800356 2.913717 5.233116 0.000000 2.392310 3.321179 4.400589 2.759309 2.146743 4.107476 3.444033 2.985361 5.246210 1.121594 4.362665 5.310416 4.248870 2.459712 6.600283 2.167858 5.374996 0.000000 3.138991 2.790281 4.091991 3.402502 2.146197 4.369411 2.814980 4.210464 5.713188 1.114069 5.537626 6.165945 3.043709 4.117856 6.833233 2.141591 4.915217 1.786012 0.000000 6.056035 7.213856 5.239604 3.401490 4.760472 3.848991 5.671158 2.148877 3.409494 5.456591 1.088301 2.153390 7.138051 2.709152 4.678240 6.238426 5.970303 4.943461 6.309262 0.000000 7.467663 8.018435 4.675742 3.899947 5.310781 3.384345 5.659371 3.419667 2.148395 6.484768 2.157063 1.088643 7.078865 4.658527 2.754919 7.288836 5.036707 6.342744 7.242751 2.442568 0.000000 5.301855 3.760815 3.160843 4.248677 3.051432 4.276182 2.140662 5.580784 5.591241 3.398188 6.593604 6.600327 1.100369 6.176488 6.131237 3.946150 3.423813 4.394548 2.901625 7.605328 7.613010 0.000000 4.208054 2.293812 3.331387 4.147307 2.849258 4.349134 2.131780 5.429649 5.714513 3.014280 6.524627 6.646334 1.111255 5.894693 6.367613 2.861579 3.709279 4.135845 2.917847 7.506524 7.687562 1.776327 0.000000 5.720349 3.975964 2.686083 4.421467 3.476521 4.040499 2.164383 5.832144 5.219669 4.228316 6.657003 6.405479 1.096942 6.667067 5.477358 4.413213 2.578223 5.289856 4.140597 7.724327 7.347279 1.773334 1.770638 0.000000 3.294564 4.709845 4.906447 2.744725 2.974289 4.143718 4.352968 2.162715 4.920606 2.601070 3.357927 4.570607 5.467306 1.103232 6.388676 3.518363 5.900905 1.614739 3.309815 3.667409 5.478946 5.673532 5.509763 6.428551 0.000000 4.551295 6.167461 5.723273 3.437089 4.249393 4.606368 5.545229 2.166532 4.894837 4.246483 2.662960 4.070480 6.842550 1.096672 6.364674 5.008035 6.662988 3.356501 5.039121 2.436346 4.720137 7.153997 6.968936 7.693819 1.772504 0.000000 3.042644 4.758543 5.180471 2.998664 3.504989 4.274755 4.806335 2.141857 4.853242 3.372913 3.076772 4.337167 5.988533 1.102290 6.314711 3.671211 6.138717 2.699213 4.379409 3.229704 5.153561 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85942 0.95227 0.87272 1.18197 1.14565 1.13621 0.42297 0.35323 0.35782 1.13244 0.85924 0.97246 0.82834 1.09800 1.17159 1.14691 0.35415 0.30256 0.35327 1.15912 0.83112 0.82499 0.73792 0.98824 0.99263 1.14316 0.17234 0.16820 0.45813 1.17426 0.81377 0.74707 0.45469 0.89274 0.92753 0.82085 -0.03999 -0.00212 0.22121 1.17419 0.81389 0.73536 0.40347 0.88258 0.89394 0.87336 -0.13409 -0.03109 0.21414 1.17429 0.81380 0.75288 0.36788 0.94297 0.80935 0.84853 -0.02026 0.05999 0.20265 1.17436 0.81399 0.75718 0.30853 0.79997 0.94411 0.82450 -0.04260 -0.01005 0.20056 1.17432 0.81384 0.75414 0.37617 0.91784 0.90563 0.78768 -0.07634 -0.20545 0.18545 1.17429 0.81399 0.75115 0.33891 0.88988 0.92560 0.80814 -0.16604 -0.15056 0.19186 1.17414 0.81412 0.71810 0.73622 0.88358 0.96318 0.88010 0.10979 0.18958 0.13599 1.17433 0.81402 0.74831 0.53687 0.91225 0.92996 0.79529 0.06863 0.21949 0.25817 1.17434 0.81403 0.74888 0.54963 0.92556 0.91694 0.79118 0.20705 0.07665 0.26015 1.17411 0.81431 0.71905 0.71735 0.93781 0.89660 0.93301 0.23052 0.18547 0.22487 1.17415 0.81424 0.72261 0.73304 0.91697 0.90889 0.92280 0.20664 0.20696 0.23137 1.17415 0.81428 0.72318 0.71979 0.91065 0.91772 0.92275 0.21691 0.22953 0.21584 1.17464 0.81382 0.81375 0.21558 0.79930 0.80129 0.84944 0.14437 0.06664 0.13117 0.50206 0.19301 0.50354 0.26751 0.50421 0.25669 0.52095 0.25196 0.52070 0.25093 0.50963 0.25142 0.49812 0.20113 0.51244 0.26849 0.51808 0.27550 0.51428 0.25764 0.50838 0.24252 0.51225 0.26285 0.51215 0.26255 0.51238 0.24964 0.47349 0.15503 0.4664 -1.2135 0.0730 1.3021 -89.9467 -84.6681 -94.7519 -8.9877 -2.5008 -2.1460 -0.1578 5.1208 -4.9630 -8.9877 -2.5008 -2.1460 19.2954 -5.4196 -15.5348 19.7872 27.2986 -17.9998 -18.2284 7.3042 -4.6295 16.5796 -2944.2741 -1486.9442 -265.3598 -190.3551 66.9390 -64.9540 -10.1379 56.1108 -31.1137 -780.5533 -528.3542 -313.9074 -75.1190 13.0136 -52.8193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,5,16,4,6,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3C3C3C3CC3C3CCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s5;s8;s9s11;s7;s8;s9;s1s2s10;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320364 0.000000 5.194122 4.831041 0.000000 3.837644 4.486596 2.288996 0.000000 3.250221 3.277704 2.274320 1.460186 0.000000 5.013285 5.285908 1.399908 1.439869 2.323613 0.000000 4.271050 3.602026 1.402294 2.311906 1.402627 2.295894 0.000000 4.039277 5.320870 3.633927 1.432329 2.670313 2.471165 3.731031 0.000000 6.110422 6.609931 2.534281 2.526552 3.694323 1.416944 3.675471 2.928911 0.000000 2.425582 2.480212 3.736148 2.686973 1.520449 3.813228 2.576717 3.424040 5.136616 0.000000 5.290632 6.597726 4.147171 2.425278 3.858367 2.765684 4.655424 1.411630 2.473961 4.801888 0.000000 6.188185 7.149453 3.737482 2.835891 4.257756 2.389039 4.642567 2.490595 1.408768 5.501716 1.424815 0.000000 4.905641 3.482933 2.530230 3.793578 2.639862 3.719851 1.503135 5.191287 5.030273 3.223953 6.158157 6.100974 0.000000 3.546555 5.270544 4.879701 2.593459 3.295987 3.891440 4.620115 1.518972 4.446877 3.364724 2.538710 3.870225 5.934231 0.000000 7.403627 7.624104 3.084170 3.911720 4.859861 2.561632 4.455141 4.445861 1.517124 6.366916 3.881990 2.571363 5.560533 5.963993 0.000000 1.403332 1.252210 4.450450 3.571227 2.507216 4.608354 3.290070 4.220974 5.895539 1.523171 5.550891 6.256297 3.658780 4.039399 7.075626 0.000000 6.095064 5.517015 1.017743 3.272636 3.251591 2.154237 2.151069 4.559959 2.878256 4.661324 4.896469 4.238314 2.794203 5.865518 2.896967 5.297157 0.000000 2.498576 3.291445 4.422752 2.855566 2.169936 4.190717 3.448053 3.131411 5.370214 1.098734 4.535644 5.468088 4.253459 2.652308 6.730326 2.152351 5.403728 0.000000 3.275178 2.657100 4.089139 3.487722 2.168909 4.431820 2.786157 4.340060 5.801979 1.103729 5.687333 6.296604 2.978155 4.296262 6.917488 2.124834 4.903872 1.785106 0.000000 5.798856 7.364013 5.243390 3.421324 4.798557 3.862241 5.702081 2.162206 3.450831 5.559314 1.096870 2.175224 7.200369 2.718246 4.745531 6.253695 5.987477 5.124001 6.471938 0.000000 7.181752 8.210509 4.672092 3.932156 5.352887 3.393517 5.680440 3.467393 2.165973 6.591877 2.181627 1.096745 7.111092 4.720327 2.785812 7.321406 5.032650 6.519545 7.387861 2.486337 0.000000 5.791369 4.366505 2.973271 4.358522 3.277731 4.190056 2.175841 5.739504 5.425204 3.821012 6.658201 6.536570 1.108048 6.496733 5.836365 4.503536 3.070064 4.751454 3.337571 7.701905 7.513932 0.000000 4.377391 2.630587 3.423010 4.186379 2.818420 4.436554 2.152763 5.479858 5.814541 2.854590 6.606644 6.752296 1.101406 5.963097 6.496551 3.022808 3.825450 3.927386 2.452195 7.588592 7.805267 1.792534 0.000000 5.433020 3.885881 2.771074 4.401231 3.420382 4.075532 2.166633 5.812559 5.253006 4.112245 6.654220 6.432080 1.106672 6.667724 5.553240 4.264932 2.718346 5.170293 3.980755 7.719220 7.379466 1.785868 1.773215 0.000000 3.905630 5.419082 5.159404 2.981402 3.413873 4.306515 4.752786 2.185675 4.970789 3.239454 3.231894 4.492215 5.960975 1.108173 6.462118 4.183506 6.151214 2.324922 3.963212 3.415249 5.352354 6.373147 5.938225 6.826968 0.000000 4.322422 6.242710 5.765658 3.491606 4.361095 4.637174 5.646121 2.168251 4.916224 4.450904 2.622230 4.045965 6.999684 1.103880 6.407701 5.014771 6.715085 3.689092 5.380431 2.335450 4.694066 7.564906 7.051470 7.694740 1.779152 0.000000 2.544509 4.503543 5.057068 2.889674 3.235190 4.253731 4.590570 2.185644 4.983614 2.990919 3.318552 4.562542 5.773723 1.105184 6.476015 3.281417 6.056371 2.337270 4.004259 3.554795 5.453452 6.463462 5.635743 6.458978 1.785242 1.787521 0.000000 7.893447 7.896184 3.104106 4.275749 5.042696 2.902250 4.465405 4.960863 2.187041 6.545223 4.532161 3.307205 5.413142 6.457054 1.108593 7.396821 2.728745 6.948648 6.935103 5.424045 3.557571 5.479657 6.427397 5.440132 6.791958 6.982484 7.017987 0.000000 7.402022 7.447103 3.103059 4.274834 5.043361 2.902082 4.462641 4.960236 2.186732 6.544252 4.530313 3.305648 5.410197 6.458619 1.108623 7.049371 2.723249 7.042123 7.098694 5.421226 3.555098 5.791621 6.343871 5.191409 7.040183 6.952935 6.808820 1.786600 0.000000 8.182408 8.589240 4.161914 4.696405 5.793868 3.470279 5.510495 4.958912 2.170561 7.272867 4.102961 2.681097 6.656426 6.442626 1.102955 7.979362 3.996907 7.536866 7.877954 4.770435 2.436388 6.925140 7.577831 6.647677 6.986064 6.719005 7.033640 1.781435 1.781490 0.000000 0.996185 2.393338 5.806177 4.645335 4.049938 5.703865 4.900715 4.866460 6.764841 3.289866 6.031019 6.870037 5.383134 4.410611 7.985595 1.970627 6.636651 3.471177 4.036545 6.512582 7.827626 6.338351 4.782833 5.759161 4.849433 5.085865 3.361550 8.528801 7.868150 8.757799 0.000000 0.7979186 0.4041399 0.2911008 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7406 LenP2D= 24817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.06D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.321173708319 -708.371956646335 -0.050782938016 -708.589290278444 -0.217333632109 -707.756170439720 0.833119838724 -708.592974057592 -0.836803617872 -708.683794974689 -0.090820917096 -708.685270651064 -0.001475676376 -708.685425382555 -0.000154731491 -708.685455641627 -0.000030259072 -708.685460497175 -0.000004855548 -708.685432324251 0.000028172925 -708.685432647885 -0.000000323635 -708.685432581890 0.000000065996 -708.685432715096 -0.000000133207 -708.685432722889 -0.000000007792 -708.685432723181 -0.000000000292 -708.685432723283 -0.000000000102 -708.685432723301 -0.000000000018 -708.685432723 18 7.059395438300e+02 -3.822167761617e+03 1.322689134008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83510026e-01 -4.77432700e-01 2.87214221e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 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 1 1 0.000241434 0.031226068 -0.002597274 -0.020778174 -0.061000070 -0.024781596 -0.008688905 0.026281754 0.004256308 0.005372054 -0.008613056 -0.002151340 0.015028815 -0.004932592 -0.001472193 0.001981803 -0.002683426 -0.000809679 0.012489379 0.002392932 -0.004828705 -0.005913007 -0.000621867 0.004211457 -0.007684405 -0.012864860 0.000783052 -0.010236673 0.008493425 0.021906448 0.011055842 0.002514667 -0.002055168 0.002516136 0.014170536 0.000055380 -0.017246226 -0.008203431 -0.001698693 -0.010051847 0.008541685 0.002838052 0.008628368 -0.004661191 -0.002343171 0.007093891 0.043795689 0.021070659 0.006175758 -0.013817916 -0.002837671 -0.006852233 -0.017851905 -0.007966287 -0.000723055 0.000218590 -0.004886581 -0.000326080 0.005980763 0.000772257 0.005593112 -0.000081829 -0.001203509 -0.000993058 -0.002670597 0.004909542 0.003912654 -0.000946359 0.002709255 0.004655397 -0.003050818 -0.001501944 0.003298838 0.006281773 0.000164624 0.003601306 0.003593366 0.000500390 -0.004074112 0.001110783 -0.001539822 0.000881064 -0.005554868 0.003659736 -0.000909652 -0.004848867 -0.004497791 0.001971736 0.002445060 -0.000244744 -0.000020162 -0.004643439 -0.000420990 0.061000070 0.011591374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.701624494659 -708.701648559608 -0.000024064949 -708.701648517413 0.000000042195 -708.701648593117 -0.000000075704 -708.701648616269 -0.000000023152 -708.701648618953 -0.000000002684 -708.701648619243 -0.000000000290 -708.701648619255 -0.000000000012 -708.701648619267 -0.000000000012 -708.701648619 9 7.052094655261e+02 -3.799221107751e+03 1.311631575719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 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 -18.811544 -18.766382 -14.035726 -10.037973 -9.937330 -9.925684 -9.918153 -9.904528 -9.901305 -9.900748 -9.898782 -9.895604 -9.895018 -9.887676 -9.882777 -9.877808 -1.015869 -0.935430 -0.893165 -0.760623 -0.737943 -0.699819 -0.684139 -0.668371 -0.642792 -0.613417 -0.582492 -0.564005 -0.540417 -0.515581 -0.502851 -0.448565 -0.444527 -0.426204 -0.416270 -0.409285 -0.405404 -0.389353 -0.386806 -0.372861 -0.365469 -0.359527 -0.357687 -0.350837 -0.346160 -0.341671 -0.336076 -0.331298 -0.329103 -0.314227 -0.293870 -0.284441 -0.275226 -0.272615 -0.238901 -0.222374 -0.187534 -0.167101 -0.052212 -0.031112 -0.001108 0.030735 0.037182 0.050113 0.086215 0.099659 0.106110 0.111174 0.119627 0.124876 0.135748 0.138267 0.143428 0.148204 0.151406 0.154376 0.159062 0.167740 0.171539 0.178262 0.183495 0.188022 0.196201 0.205970 0.219339 0.221411 0.238209 0.247792 0.251754 0.255446 0.260096 0.269653 0.274795 0.282394 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15.956237 15.955274 15.954975 15.955539 2.512688 2.857516 1.811406 1.530926 1.543713 1.519431 1.498020 1.617169 1.428760 1.569030 1.541849 1.815446 1.506027 1.523073 1.539892 1.440905 1.526587 1.405075 1.718812 1.755842 1.352709 1.075908 1.342195 0.934616 1.382419 1.173636 1.091568 1.346805 1.268456 1.651084 1.275212 1.728567 1.424318 1.323992 1.465847 1.600398 2.322948 1.141326 2.110586 1.557676 1.293967 1.383224 2.273960 1.523530 1.548805 1.666259 1.502999 1.245209 1.198444 1.108170 1.141476 1.467287 1.564251 1.361566 1.281915 1.289357 1.053108 1.198803 1.147953 0.981125 1.161112 1.148275 1.153942 1.381348 1.064790 1.386287 1.601707 1.259436 1.564999 1.481346 1.524992 1.365039 1.277279 1.459902 1.420923 1.398142 1.505614 1.736681 1.721777 1.552323 1.480880 1.332221 2.115376 1.499373 1.746243 1.749327 1.874868 2.134689 2.039097 2.156048 1.802849 1.959853 1.847685 1.904900 1.744072 1.842317 2.174032 2.346732 1.798150 1.793467 1.892540 2.586997 2.610128 1.666132 2.292239 2.225118 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85937 0.95553 0.88593 1.21907 1.13177 1.09062 0.46123 0.36599 0.31227 1.13254 0.85917 0.97668 0.84977 1.05775 1.12820 1.18999 0.33433 0.32061 0.39305 1.15912 0.83112 0.82414 0.74202 0.99030 0.99011 1.14430 0.15835 0.17117 0.45306 1.17429 0.81381 0.74561 0.48145 0.88348 0.92085 0.82113 -0.06403 -0.02154 0.21615 1.17426 0.81391 0.73395 0.44655 0.86638 0.88599 0.86600 -0.12154 -0.05829 0.22885 1.17430 0.81381 0.75420 0.36242 0.94192 0.81193 0.84724 -0.03098 0.05925 0.20193 1.17438 0.81402 0.75556 0.35681 0.79755 0.93824 0.82242 -0.05409 -0.01564 0.20796 1.17438 0.81387 0.75212 0.41848 0.90446 0.89602 0.77884 -0.07350 -0.22236 0.18912 1.17432 0.81402 0.74835 0.37741 0.88345 0.91421 0.80550 -0.15281 -0.13899 0.19185 1.17417 0.81414 0.71975 0.74281 0.87455 0.96652 0.87150 0.11501 0.23196 0.12959 1.17438 0.81404 0.74877 0.54610 0.90044 0.92448 0.79155 0.08884 0.21404 0.26250 1.17438 0.81406 0.74906 0.55929 0.91946 0.90664 0.78666 0.19689 0.06734 0.26388 1.17415 0.81433 0.71968 0.72369 0.93375 0.88894 0.92498 0.23506 0.19640 0.20758 1.17418 0.81426 0.72005 0.75034 0.92008 0.89541 0.91879 0.23486 0.21768 0.23168 1.17419 0.81431 0.72160 0.72969 0.90373 0.90922 0.91675 0.21781 0.22843 0.21748 1.17474 0.81384 0.81274 0.25281 0.78111 0.77699 0.84361 0.14873 0.06965 0.12176 0.49472 0.19457 0.51113 0.22956 0.50871 0.24936 0.51714 0.26290 0.51682 0.26074 0.50720 0.25700 0.50586 0.21376 0.50764 0.26305 0.50965 0.27075 0.51226 0.25889 0.50679 0.22547 0.50829 0.26842 0.50827 0.26817 0.51051 0.25204 0.47314 0.15015 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N 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 H H -0.414165 -0.242093 -0.463685 0.028799 0.163949 0.063974 0.202797 0.368562 0.382696 -0.639981 -0.465149 -0.437673 -0.818548 -0.877333 -0.833217 0.204014 0.310713 0.259309 0.241933 0.219960 0.222441 0.235801 0.280377 0.229311 0.219592 0.228852 0.267744 0.223293 0.223560 0.237454 0.376713 0.00000 3.92617868e-01 -5.50837184e-01 1.45062768e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9979 -1.4001 0.0369 1.7197 -93.6514 -84.0864 -94.0208 -9.8069 -2.7026 -1.8874 -3.0652 6.4998 -3.4346 -9.8069 -2.7026 -1.8874 50.2885 -11.2346 -18.0567 19.7921 29.2884 -14.1230 -19.8598 6.4483 -2.6354 14.9073 -3100.2379 -1531.3289 -284.8203 -205.7427 19.6457 -63.9957 -11.0948 60.8004 -24.7434 -787.6563 -527.4706 -322.6520 -70.4364 6.5534 -59.5872 0 -708.7016486 4.349E-9 1.926E-5 -2.2788814,4.8324358,-2.5535543,-7.2911564,-2.0093071,-1.403203 C01 [X(C13H15N1O2)] 0.3926179 -0.5508372 0.0145063 @ -0.000001117 0.000041144 -0.000021472 0.000020392 0.000036697 -0.000004456 0.000000172 -0.000003557 -0.000002083 -0.000002272 0.000024454 0.000009397 0.000000257 -0.000040544 -0.000010201 0.000028011 -0.000016152 0.000019215 0.000013569 0.000001896 -0.000042516 0.000006387 0.000017131 0.000000882 -0.000022110 -0.000005242 0.000007455 -0.000067563 0.000030319 -0.000003437 0.000004085 0.000005665 -0.000007428 -0.000011236 0.000017835 0.000006939 0.000010520 -0.000019480 0.000048243 0.000010814 -0.000001014 -0.000022519 0.000009844 0.000017593 0.000007349 0.000015181 -0.000097442 0.000036342 -0.000005343 0.000006086 -0.000004811 0.000005785 -0.000012030 -0.000021344 0.000003224 0.000004617 0.000020492 -0.000005977 -0.000002578 -0.000001943 -0.000001442 -0.000003217 -0.000001164 0.000014072 0.000008295 -0.000003473 0.000006191 -0.000001523 -0.000017645 -0.000009184 0.000002060 0.000000651 -0.000005350 -0.000005830 0.000007523 -0.000010417 -0.000003404 0.000004021 -0.000012747 -0.000005237 -0.000005203 0.000002635 0.000007055 -0.000000374 0.000004923 0.000002811 0.000006701 -0.000001171 0.000003463 0.000003521 -0.000000133 -0.000009871 -0.000008660 202.1445999999999 AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,5,16,4,6,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3C3C3C3CC3C3CCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s5;s8;s9s11;s7;s8;s9;s1s2s10;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000228480 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,5,16,4,6,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3C3C3C3CC3C3CCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s5;s8;s9s11;s7;s8;s9;s1s2s10;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18248.inp" -scrdir="/scratch/" chk=000228480-Freq.chk nprocshared=4 mem=3GB #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 000228480 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000128 0.000042 0.165670 0.030393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.494495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.6784152248 190 444 190 58 58 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,5,16,4,6,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3C3C3C3CC3C3CCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s5;s8;s9s11;s7;s8;s9;s1s2s10;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320363 0.000000 5.194122 4.831041 0.000000 3.837645 4.486597 2.288996 0.000000 3.250221 3.277705 2.274319 1.460186 0.000000 5.013286 5.285909 1.399908 1.439869 2.323613 0.000000 4.271049 3.602026 1.402294 2.311906 1.402626 2.295894 0.000000 4.039277 5.320869 3.633926 1.432328 2.670312 2.471165 3.731031 0.000000 6.110423 6.609932 2.534282 2.526552 3.694323 1.416944 3.675471 2.928911 0.000000 2.425582 2.480212 3.736147 2.686973 1.520449 3.813229 2.576717 3.424040 5.136616 0.000000 5.290631 6.597726 4.147171 2.425277 3.858368 2.765684 4.655424 1.411630 2.473961 4.801888 0.000000 6.188186 7.149454 3.737483 2.835891 4.257756 2.389039 4.642567 2.490596 1.408767 5.501717 1.424815 0.000000 4.905642 3.482934 2.530230 3.793579 2.639862 3.719852 1.503135 5.191287 5.030274 3.223953 6.158157 6.100975 0.000000 3.546556 5.270544 4.879700 2.593458 3.295988 3.891440 4.620115 1.518972 4.446877 3.364725 2.538709 3.870225 5.934231 0.000000 7.403627 7.624104 3.084170 3.911720 4.859861 2.561632 4.455140 4.445861 1.517124 6.366916 3.881990 2.571362 5.560533 5.963992 0.000000 1.403332 1.252210 4.450450 3.571227 2.507216 4.608354 3.290070 4.220974 5.895539 1.523171 5.550890 6.256297 3.658780 4.039399 7.075626 0.000000 6.095064 5.517016 1.017743 3.272637 3.251591 2.154237 2.151069 4.559958 2.878257 4.661324 4.896469 4.238314 2.794203 5.865518 2.896966 5.297157 0.000000 2.498576 3.291445 4.422752 2.855566 2.169937 4.190717 3.448053 3.131411 5.370214 1.098734 4.535644 5.468088 4.253459 2.652308 6.730326 2.152350 5.403728 0.000000 3.275178 2.657100 4.089139 3.487722 2.168909 4.431820 2.786157 4.340059 5.801979 1.103729 5.687332 6.296604 2.978155 4.296262 6.917488 2.124833 4.903872 1.785105 0.000000 5.798856 7.364013 5.243390 3.421324 4.798557 3.862241 5.702081 2.162207 3.450831 5.559315 1.096871 2.175224 7.200369 2.718246 4.745531 6.253695 5.987477 5.124002 6.471938 0.000000 7.181753 8.210509 4.672092 3.932156 5.352887 3.393517 5.680440 3.467393 2.165973 6.591877 2.181628 1.096745 7.111092 4.720327 2.785811 7.321406 5.032650 6.519545 7.387861 2.486338 0.000000 5.791369 4.366505 2.973271 4.358522 3.277731 4.190056 2.175841 5.739504 5.425204 3.821012 6.658201 6.536570 1.108047 6.496733 5.836364 4.503535 3.070064 4.751454 3.337571 7.701906 7.513932 0.000000 4.377391 2.630587 3.423010 4.186380 2.818420 4.436555 2.152764 5.479858 5.814542 2.854590 6.606644 6.752297 1.101407 5.963097 6.496551 3.022808 3.825451 3.927386 2.452195 7.588593 7.805268 1.792534 0.000000 5.433020 3.885882 2.771074 4.401231 3.420382 4.075533 2.166634 5.812559 5.253006 4.112246 6.654221 6.432080 1.106673 6.667724 5.553240 4.264933 2.718346 5.170294 3.980755 7.719221 7.379466 1.785868 1.773216 0.000000 3.905630 5.419082 5.159404 2.981402 3.413874 4.306515 4.752785 2.185676 4.970789 3.239455 3.231894 4.492215 5.960975 1.108173 6.462119 4.183506 6.151214 2.324921 3.963212 3.415249 5.352355 6.373147 5.938225 6.826968 0.000000 4.322422 6.242711 5.765658 3.491606 4.361095 4.637174 5.646121 2.168252 4.916224 4.450905 2.622230 4.045966 6.999684 1.103880 6.407701 5.014770 6.715085 3.689093 5.380431 2.335449 4.694067 7.564907 7.051470 7.694741 1.779153 0.000000 2.544510 4.503543 5.057067 2.889674 3.235190 4.253732 4.590570 2.185644 4.983614 2.990919 3.318552 4.562542 5.773723 1.105185 6.476015 3.281417 6.056370 2.337270 4.004259 3.554796 5.453453 6.463462 5.635743 6.458978 1.785241 1.787521 0.000000 7.893448 7.896185 3.104106 4.275749 5.042696 2.902250 4.465405 4.960863 2.187041 6.545224 4.532162 3.307205 5.413142 6.457054 1.108592 7.396821 2.728745 6.948649 6.935104 5.424045 3.557570 5.479657 6.427398 5.440132 6.791959 6.982484 7.017987 0.000000 7.402022 7.447104 3.103059 4.274834 5.043361 2.902081 4.462641 4.960236 2.186732 6.544252 4.530313 3.305647 5.410197 6.458619 1.108622 7.049371 2.723249 7.042123 7.098694 5.421225 3.555097 5.791621 6.343872 5.191409 7.040184 6.952935 6.808819 1.786600 0.000000 8.182408 8.589241 4.161915 4.696406 5.793868 3.470280 5.510495 4.958912 2.170561 7.272868 4.102962 2.681097 6.656426 6.442627 1.102956 7.979362 3.996907 7.536867 7.877954 4.770436 2.436388 6.925140 7.577831 6.647677 6.986065 6.719005 7.033640 1.781434 1.781490 0.000000 0.996185 2.393338 5.806176 4.645336 4.049938 5.703865 4.900715 4.866460 6.764842 3.289866 6.031019 6.870037 5.383134 4.410611 7.985595 1.970627 6.636651 3.471177 4.036544 6.512582 7.827626 6.338351 4.782833 5.759161 4.849432 5.085865 3.361550 8.528801 7.868150 8.757800 0.000000 C13H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:14,15,13,11,12,10,8,9,7,5,16,4,6,3,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3C3C3C3CC3C3CCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s5;s8;s9s11;s7;s8;s9;s1s2s10;s3;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7979186 0.4041399 0.2911008 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= 8001 NPrTT= 40851 LenC2= 7406 LenP2D= 24817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.06D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.350343088148 -708.365876848209 -0.015533760061 -708.576191983438 -0.210315135229 -707.772432613780 0.803759369659 -708.622162144381 -0.849729530601 -708.698264110633 -0.076101966253 -708.701497562130 -0.003233451497 -708.701640728799 -0.000143166669 -708.701677137939 -0.000036409140 -708.701683131932 -0.000005993993 -708.701600043085 0.000083088847 -708.701600233992 -0.000000190907 -708.701600266824 -0.000000032832 -708.701600384932 -0.000000118107 -708.701600413905 -0.000000028973 -708.701600414352 -0.000000000447 -708.701600414406 -0.000000000055 -708.701600414441 -0.000000000034 -708.701600414 18 7.052096834508e+02 -3.799221331956e+03 1.311631632866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122583. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 4.05D+02 1.33D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 1.41D+02 2.02D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 5.08D-01 6.34D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 2.52D-04 1.19D-03. 59 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 1.74D-08 1.34D-05. 7 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 1.45D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 7.73D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.852 -10.529 182.483 -10.434 -0.819 92.890 336.962 -34.468 375.742 -28.099 -6.526 153.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1810.900S Sat Jan 6 16:40:41 2018 -18.81154 -18.76638 -14.03572 -10.03797 -9.93733 -9.92568 -9.91814 -9.90453 -9.90129 -9.90075 -9.89878 -9.89560 -9.89502 -9.88768 -9.88278 -9.87781 -1.01587 -0.93543 -0.89316 -0.76062 -0.73794 -0.69982 -0.68414 -0.66837 -0.64279 -0.61342 -0.58249 -0.56401 -0.54042 -0.51558 -0.50285 -0.44856 -0.44452 -0.42620 -0.41627 -0.40929 -0.40540 -0.38935 -0.38681 -0.37286 -0.36547 -0.35953 -0.35769 -0.35084 -0.34616 -0.34167 -0.33607 -0.33130 -0.32910 -0.31423 -0.29387 -0.28444 -0.27523 -0.27262 -0.23890 -0.22237 -0.18753 -0.16710 -0.05221 -0.03111 -0.00111 0.03074 0.03719 0.05012 0.08621 0.09966 0.10611 0.11118 0.11963 0.12488 0.13576 0.13827 0.14343 0.14821 0.15140 0.15437 0.15906 0.16775 0.17154 0.17826 0.18349 0.18802 0.19620 0.20597 0.21934 0.22142 0.23823 0.24779 0.25176 0.25545 0.26011 0.26965 0.27480 0.28239 0.28573 0.29048 0.31058 0.31096 0.32369 0.33194 0.33905 0.34850 0.36228 0.37321 0.37885 0.38395 0.38919 0.39134 0.40096 0.40447 0.40927 0.42629 0.44186 0.44521 0.45201 0.46256 0.47202 0.47845 0.48914 0.51178 0.51549 0.53666 0.54110 0.55236 0.57828 0.59162 0.59819 0.61211 0.61804 0.64065 0.65287 0.66441 0.67976 0.71957 0.73168 0.75895 0.77949 0.78863 0.81673 0.82447 0.83393 0.84821 0.86125 0.88719 0.91451 0.92807 0.93607 0.97408 0.98694 0.99607 1.01602 1.02307 1.06296 1.06390 1.08072 1.09514 1.11031 1.12492 1.14782 1.15717 1.17500 1.19692 1.21320 1.22413 1.23961 1.26699 1.29378 1.31810 1.32769 1.40420 1.44377 1.49322 1.59872 1.67504 22.31941 22.43979 22.53217 22.59115 22.60321 22.62889 22.64406 22.65062 22.66228 22.69730 22.73060 22.79434 22.82952 31.52023 41.44800 41.52164 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N 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 H H -0.414201 -0.242116 -0.463667 0.028604 0.163995 0.064039 0.202790 0.368748 0.382619 -0.639857 -0.465160 -0.437566 -0.818519 -0.877325 -0.833229 0.203981 0.310714 0.259252 0.241831 0.219972 0.222412 0.235797 0.280355 0.229305 0.219594 0.228847 0.267734 0.223294 0.223574 0.237465 0.376717 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 O O N C C C C C C C C C C C C C -0.037484 -0.242116 -0.152953 0.028604 0.163995 0.064039 0.202790 0.368748 0.382619 -0.138774 -0.245188 -0.215153 -0.073062 -0.161149 -0.148897 0.203981 0.00000 -3.55143399e-01 -5.75082122e-01 -2.64967186e-02 1.92851554e+02 -1.05288766e+01 1.82482607e+02 -1.04341531e+01 -8.18966072e-01 9.28904760e+01 -12.5602 -11.0334 -6.5590 -0.0006 -0.0004 -0.0001 32.6048 47.2555 54.3338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5560 47.2512 54.2597 71.0268 117.4172 125.3365 135.9149 150.5865 192.4756 218.7486 232.1932 271.0234 286.2801 317.1186 335.7798 359.5456 405.5958 435.5557 494.8367 509.7635 532.5660 545.5288 554.1354 566.5673 583.1859 602.4716 657.3296 665.9594 731.7437 750.3366 773.5543 807.1524 809.3193 840.2004 920.6960 925.0704 954.4204 971.1790 1001.9899 1025.8525 1041.7756 1044.3131 1046.8231 1070.1987 1113.9335 1148.7662 1168.5833 1194.0784 1255.3577 1264.8002 1281.1914 1304.6809 1314.6659 1341.4443 1374.5731 1395.2241 1396.6868 1402.3246 1413.7146 1442.3822 1454.9092 1470.3919 1471.3697 1473.8840 1477.4686 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