Gaussian 09 GINC-KIMIK2035 CBGUSER 000237933 EM64L-G09RevD.01 9-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 174.15939999999995 0 1 AuxInfo=1/0/N:7,8,10,6,12,9,11,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,10.2,11.1/rA:23SO1NN2NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s6;s1s4;s9;s3s4s5;s2s3s10;s6;s7;s7;s7;s8;s8;s8;s10;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10538.inp" -scrdir="/scratch/" chk=000237933.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 6 9 12 11 12 21 9 11 11 22 23 7 8 13 14 15 16 17 18 19 10 12 20 1.85 1.7515 1.2107 1.3996 1.4748 1.0231 1.3843 1.3556 1.4017 1.0167 1.0093 1.5144 1.5179 1.1172 1.0979 1.1005 1.0978 1.0992 1.0989 1.0988 1.3702 1.4364 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 11 12 9 11 11 22 1 1 1 7 7 8 6 6 6 14 14 15 6 6 6 17 17 18 1 1 4 9 9 12 3 3 4 2 2 3 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 12 21 21 11 22 23 23 7 8 13 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 10 10 12 20 20 4 5 5 3 10 10 106.8368 120.8007 121.7586 117.3335 117.3447 116.2379 118.8885 114.1677 108.877 103.702 108.7028 113.6238 110.6237 110.9764 111.1969 111.4415 112.743 106.944 107.0437 107.1609 110.5887 112.3684 112.8278 106.86 106.4902 107.3448 116.3327 119.4329 124.2238 120.9365 122.9379 116.1252 122.6228 118.7479 118.5515 114.3921 131.5711 114.0366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 12 12 21 21 11 11 21 21 11 11 9 9 22 22 23 23 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 4 4 9 9 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 9 9 11 11 11 11 12 12 12 12 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 7 8 13 4 10 4 5 4 5 2 10 2 10 1 10 3 5 3 4 3 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 12 20 12 20 2 3 2 3 79.1746 -159.5415 -41.4065 4.4825 -176.6554 1.8914 -174.8523 178.0257 1.282 179.516 -0.6251 3.2158 -176.9253 -179.6202 1.5785 -2.2941 174.4557 -172.8655 10.2566 -30.3738 152.7483 176.0714 -64.7106 55.8434 61.0607 -179.7213 -59.1673 -64.537 54.681 175.235 -179.7597 60.9246 -60.609 -61.718 178.9663 57.4327 63.6919 -55.6238 -177.1574 -179.1817 1.0493 -0.4151 179.8158 179.7564 -0.0719 -0.4595 179.7123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24155 LenC2= 4488 LenP2D= 14993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.23D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00524 0.00570 0.00674 0.01164 0.01300 0.01364 0.01529 0.01863 0.01978 0.02090 0.02167 0.02450 0.04035 0.04299 0.05089 0.05534 0.05687 0.05800 0.05816 0.08053 0.15810 0.15982 0.15997 0.16000 0.16006 0.16009 0.16020 0.16042 0.16063 0.16342 0.17177 0.19188 0.19598 0.23510 0.23819 0.24766 0.25014 0.25100 0.26080 0.28124 0.30436 0.31067 0.31815 0.33100 0.33697 0.33810 0.33825 0.33840 0.33919 0.34063 0.34706 0.34895 0.39172 0.43534 0.43850 0.45035 0.45270 0.46734 0.47171 0.50517 0.53298 0.94372 RFO step: Lambda=-7.70531447D-07. 1 2 3 0.00163593 0.00000250 0.00000000 0.00000173 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.63063 3.44229 2.39497 2.61002 2.74808 1.93661 2.61723 2.53350 2.60430 1.92223 1.91986 2.90309 2.90617 2.08335 2.09418 2.08370 2.08777 2.09079 2.08591 2.08942 2.63964 2.73091 2.06169 1.78899 2.15121 2.13486 1.99711 2.04405 2.04325 2.14835 2.09158 1.92607 1.85884 1.82065 1.98104 1.92404 1.94532 1.91690 1.93379 1.93829 1.88916 1.88726 1.89711 1.90884 1.94842 1.94475 1.89027 1.87840 1.89105 2.05210 2.06537 2.16558 2.09709 2.13358 2.05251 2.13840 2.07457 2.07021 2.06536 2.24780 1.97003 1.37378 -2.75193 -0.69254 0.08515 -3.07369 0.00591 -3.13867 -3.13914 -0.00054 3.13751 -0.00253 -0.00087 -3.14091 3.11894 -0.00433 -0.00240 -3.14101 -3.13747 0.00125 0.00269 3.14140 -3.13620 -1.04996 1.06028 1.06206 -3.13489 -1.02465 -1.13429 0.95195 3.06219 3.13173 1.04012 -1.07690 -1.02856 -3.12016 1.04600 1.15643 -0.93517 -3.05220 -3.11558 0.02373 0.00756 -3.13631 3.13954 -0.00381 0.00013 3.13997 0.00000 0.00020 0.00019 -0.00009 -0.00005 0.00000 0.00008 0.00010 0.00002 -0.00004 -0.00008 0.00008 0.00018 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00023 0.00002 0.00000 -0.00002 0.00000 -0.00006 0.00000 0.00005 0.00004 0.00006 -0.00004 -0.00010 0.00002 0.00002 -0.00008 -0.00004 -0.00002 0.00006 0.00004 0.00004 -0.00004 -0.00004 -0.00002 0.00004 0.00003 0.00003 0.00013 -0.00005 -0.00007 0.00003 -0.00008 0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00006 -0.00004 0.00008 -0.00006 0.00006 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00007 -0.00006 0.00006 -0.00006 0.00005 0.00002 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00031 0.00029 0.00007 0.00017 -0.00025 0.00000 -0.00010 0.00006 0.00003 0.00004 0.00001 -0.00014 -0.00011 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00006 0.00000 -0.00005 0.00060 -0.00007 0.00001 0.00006 0.00014 0.00010 -0.00003 -0.00009 -0.00027 0.00014 -0.00016 0.00003 0.00006 0.00018 0.00011 0.00007 0.00003 -0.00009 -0.00005 -0.00009 0.00013 -0.00004 0.00016 -0.00009 -0.00011 -0.00006 0.00014 -0.00009 -0.00004 -0.00008 0.00007 0.00001 -0.00013 0.00006 0.00007 -0.00010 -0.00008 0.00019 -0.00032 -0.00035 -0.00016 0.00040 0.00098 -0.00073 0.00071 -0.00169 -0.00025 0.00096 0.00004 0.00186 0.00093 0.00050 -0.00011 0.00074 -0.00069 -0.00228 -0.00090 -0.00199 -0.00060 0.00032 0.00033 0.00029 0.00031 0.00032 0.00027 0.00001 0.00002 -0.00003 0.00020 0.00025 0.00024 -0.00002 0.00003 0.00003 0.00022 0.00027 0.00027 -0.00118 -0.00070 -0.00057 -0.00008 -0.00048 0.00056 -0.00094 0.00010 -0.00043 0.00012 0.00008 -0.00041 0.00023 0.00001 0.00030 0.00005 0.00005 -0.00012 -0.00011 0.00043 0.00060 0.00000 -0.00004 -0.00006 -0.00003 -0.00005 -0.00002 0.00001 0.00016 0.00000 0.00008 -0.00037 0.00014 -0.00002 -0.00012 -0.00018 -0.00044 0.00005 0.00039 0.00067 0.00021 -0.00001 -0.00036 -0.00019 -0.00026 -0.00061 -0.00021 -0.00016 0.00038 0.00023 0.00040 -0.00040 -0.00016 -0.00035 0.00037 0.00036 0.00023 0.00015 -0.00003 -0.00012 0.00020 -0.00046 0.00026 0.00021 -0.00006 -0.00014 0.00014 0.00011 -0.00025 -0.00087 -0.00077 -0.00097 0.00158 0.00195 -0.00100 0.00220 -0.00114 0.00206 -0.00015 0.00084 -0.00001 0.00098 -0.00054 -0.00093 0.00096 -0.00223 0.00086 0.00394 -0.00356 -0.00049 -0.00034 -0.00039 -0.00013 -0.00085 -0.00090 -0.00064 -0.00008 -0.00013 0.00013 -0.00103 -0.00112 -0.00106 -0.00026 -0.00035 -0.00029 -0.00100 -0.00109 -0.00103 0.00049 0.00027 0.00088 0.00066 0.00035 -0.00077 0.00056 -0.00056 -0.00013 0.00040 0.00016 -0.00024 -0.00003 0.00001 0.00019 0.00011 0.00008 -0.00007 -0.00010 0.00029 0.00049 -0.00002 -0.00005 -0.00007 -0.00004 -0.00005 -0.00005 -0.00001 0.00010 0.00000 0.00003 0.00023 0.00007 -0.00001 -0.00007 -0.00004 -0.00033 0.00002 0.00030 0.00040 0.00036 -0.00018 -0.00033 -0.00013 -0.00008 -0.00050 -0.00014 -0.00013 0.00029 0.00018 0.00032 -0.00026 -0.00021 -0.00019 0.00028 0.00025 0.00017 0.00029 -0.00012 -0.00016 0.00011 -0.00039 0.00028 0.00008 -0.00001 -0.00007 0.00003 0.00003 -0.00006 -0.00119 -0.00112 -0.00114 0.00198 0.00292 -0.00172 0.00292 -0.00283 0.00181 0.00081 0.00088 0.00184 0.00191 -0.00004 -0.00103 0.00170 -0.00293 -0.00142 0.00304 -0.00555 -0.00109 -0.00002 -0.00006 0.00016 -0.00054 -0.00058 -0.00037 -0.00007 -0.00012 0.00010 -0.00083 -0.00087 -0.00081 -0.00028 -0.00033 -0.00027 -0.00078 -0.00082 -0.00076 -0.00069 -0.00043 0.00032 0.00058 -0.00013 -0.00021 -0.00038 -0.00046 3.63050 3.44269 2.39512 2.60978 2.74806 1.93661 2.61742 2.53361 2.60438 1.92215 1.91975 2.90338 2.90666 2.08333 2.09413 2.08362 2.08773 2.09074 2.08586 2.08941 2.63974 2.73091 2.06172 1.78922 2.15128 2.13486 1.99704 2.04400 2.04292 2.14837 2.09188 1.92647 1.85920 1.82048 1.98071 1.92391 1.94523 1.91640 1.93365 1.93817 1.88946 1.88744 1.89743 1.90858 1.94821 1.94456 1.89055 1.87865 1.89122 2.05239 2.06525 2.16542 2.09720 2.13319 2.05279 2.13847 2.07457 2.07014 2.06539 2.24783 1.96997 1.37259 -2.75305 -0.69368 0.08713 -3.07077 0.00419 -3.13575 3.14121 0.00127 3.13832 -0.00165 0.00097 -3.13900 3.11890 -0.00537 -0.00070 3.13925 -3.13889 0.00429 -0.00286 3.14031 -3.13622 -1.05003 1.06043 1.06152 -3.13548 -1.02502 -1.13436 0.95183 3.06229 3.13090 1.03925 -1.07771 -1.02884 -3.12049 1.04573 1.15565 -0.93600 -3.05296 -3.11627 0.02330 0.00788 -3.13573 3.13941 -0.00401 -0.00025 3.13951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000056 0.005458 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.352861e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 6 9 12 11 12 21 9 11 11 22 23 7 8 13 14 15 16 17 18 19 10 12 20 1.9212 1.8216 1.2674 1.3812 1.4542 1.0248 1.385 1.3407 1.3781 1.0172 1.0159 1.5363 1.5379 1.1025 1.1082 1.1026 1.1048 1.1064 1.1038 1.1057 1.3968 1.4451 1.091 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 11 12 9 11 11 22 1 1 1 7 7 8 6 6 6 14 14 15 6 6 6 17 17 18 1 1 4 9 9 12 3 3 4 2 2 3 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 12 21 21 11 22 23 23 7 8 13 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 10 10 12 20 20 4 5 5 3 10 10 102.5014 123.2551 122.3186 114.426 117.1152 117.0699 123.0912 119.8389 110.3554 106.5038 104.3157 113.5054 110.2394 111.4585 109.8303 110.798 111.056 108.2412 108.1321 108.6966 109.3686 111.6361 111.4261 108.3046 107.6245 108.3492 117.5766 118.337 124.0784 120.1544 122.2454 117.6001 122.521 118.8644 118.6144 118.3361 128.7895 112.8743 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 9 9 6 6 12 12 21 21 11 11 21 21 11 11 9 9 22 22 23 23 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 4 4 9 9 20 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 6 6 6 9 9 11 11 11 11 12 12 12 12 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 7 8 13 4 10 4 5 4 5 2 10 2 10 1 10 3 5 3 4 3 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 12 20 12 20 2 3 2 78.7116 -157.6738 -39.6796 4.8785 -176.1095 0.3389 -179.8328 180.1405 -0.0311 179.7659 -0.145 -0.05 -179.9609 178.7019 -0.2483 -0.1377 180.0335 -179.7637 0.0715 0.154 179.9891 -179.6909 -60.1585 60.7494 60.8515 -179.6161 -58.7081 -64.9897 54.5426 175.4506 179.4349 59.5947 -61.7019 -58.9319 -178.7722 59.9313 66.2588 -53.5814 -174.878 -178.5095 1.3597 0.4332 -179.6975 179.8826 -0.218 0.0073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15939999999995 AuxInfo=1/0/N:7,8,10,6,12,9,11,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,10.2,11.1/rA:23SO1NN2NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s6;s1s4;s9;s3s4s5;s2s3s10;s6;s7;s7;s7;s8;s8;s8;s10;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117074 0.000000 4.497593 2.261803 0.000000 2.671130 4.088979 2.417065 0.000000 5.035847 4.670849 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0.00003 0.00013 0.00042 0.00030 0.00000 0.00101 0.00078 0.00030 0.00036 0.00014 0.00009 0.00081 0.00040 -0.00013 0.00021 -0.00546 0.00048 0.01314 0.00907 0.00648 0.01443 -0.00106 0.00165 -0.03878 -0.01885 -0.07978 -0.00909 0.01884 -0.08732 0.12091 -0.03021 0.02482 -0.00342 -0.00598 -0.01870 0.01344 -0.01639 0.00240 -0.03691 -0.00063 0.00841 0.00173 -0.02027 0.00953 -0.04113 0.04133 0.00891 -0.02491 0.16344 -0.09392 -0.18875 -1.02763 -0.25716 -0.26214 -0.54507 1.39596 -0.11188 -0.12586 -0.17196 -0.14051 -0.33930 0.27069 -0.02275 0.15797 0.39233 0.00061 0.20481 -0.25449 -0.09436 0.89272 -0.32660 0.32275 -0.18674 0.46765 -0.12802 -0.42629 -0.15233 0.21815 0.05865 -0.15766 -0.42958 -0.08173 0.31493 -0.01466 -0.36485 0.03702 0.37057 -0.17527 -0.05277 -0.47834 -0.13964 -0.11710 -0.01567 0.40133 -0.15534 -0.25639 -0.10086 0.10503 -0.17720 0.17159 0.32443 1.40328 -0.24692 -0.54403 0.20818 -0.00134 -0.44557 -0.71950 -0.11479 -0.54294 0.28721 0.93441 0.79435 -1.41645 0.22743 0.31532 0.24181 -0.05414 0.58302 0.34863 -0.02966 0.05368 -0.12628 0.10713 -0.11895 0.05793 0.17529 0.28237 0.38552 -0.33164 -0.53196 -0.43969 0.04256 -0.00719 -0.02775 -0.04027 -0.06421 -0.04528 0.02810 -0.01558 -0.00682 -0.00328 -0.00546 0.01888 -0.01736 0.00007 -0.01164 -0.00336 -0.01275 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74103 1.22737 0.97752 1.00761 1.07545 0.85155 1.79021 1.79956 1.80760 0.21153 0.21062 0.20947 0.60409 0.71669 0.81718 0.26453 0.59727 0.84087 1.13241 0.85927 0.96944 0.82816 1.13128 1.22111 1.07020 0.26669 0.37940 0.37220 1.15925 0.83104 0.83486 0.73101 0.96958 0.99702 1.12833 0.16317 0.18748 0.42768 1.15961 0.83046 0.87072 0.73275 1.00844 0.99113 0.96981 0.09755 0.11459 0.31315 1.15915 0.83125 0.82908 0.74421 1.00817 0.96129 1.16432 0.18847 0.21405 0.48809 1.17437 0.81412 0.72458 0.67936 0.85498 0.86643 0.88472 0.06044 0.18243 0.10089 1.17423 0.81432 0.72654 0.65868 0.93856 0.92870 0.85527 0.24199 0.22199 0.09485 1.17421 0.81431 0.72343 0.68777 0.86908 0.92985 0.92666 0.12084 0.22209 0.21390 1.17439 0.81403 0.76729 0.52542 0.91802 0.87384 0.79834 0.00661 0.05787 0.23029 1.17418 0.81420 0.73961 0.49608 0.87446 0.93590 0.87576 -0.04940 0.20128 0.24904 1.17447 0.81443 0.78541 0.20587 0.88039 0.83923 0.78797 0.17962 0.03449 0.14665 1.17453 0.81405 0.79603 0.18096 0.93930 0.79298 0.77774 0.09803 0.07376 0.15069 0.50336 0.21484 0.51322 0.27740 0.50972 0.23304 0.51063 0.26230 0.51139 0.26799 0.51081 0.24834 0.51094 0.26245 0.50755 0.23097 0.48778 0.18735 0.48963 0.17725 0.50050 0.19309 -1.2211 -5.9485 1.6357 6.2889 -76.2879 -73.2156 -82.7057 -15.0036 3.2225 0.9239 1.1151 4.1875 -5.3026 -15.0036 3.2225 0.9239 14.0337 -82.0382 -6.7004 20.1635 -77.5251 20.0276 7.6412 -13.6304 7.4974 7.8692 -2647.0653 -616.8964 -378.9071 -193.9714 188.3350 -87.8556 105.3800 122.7341 143.1162 -587.6267 -536.0520 -187.6987 81.3469 60.2886 1.3725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15939999999995 AuxInfo=1/0/N:7,8,10,6,12,9,11,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,10.2,11.1/rA:23SO1NN2NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s6;s1s4;s9;s3s4s5;s2s3s10;s6;s7;s7;s7;s8;s8;s8;s10;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.219199 0.000000 4.536482 2.338916 0.000000 2.751754 4.162133 2.386624 0.000000 5.086273 4.713816 2.375833 2.338027 0.000000 1.921244 6.588362 5.280858 2.953486 4.923399 0.000000 2.846853 6.975610 5.565591 3.349595 5.007866 1.536251 0.000000 2.781177 7.846026 6.692585 4.399264 6.336134 1.537878 2.570931 0.000000 1.821580 3.670016 2.715301 1.384979 3.590711 2.919666 3.515175 4.214752 0.000000 2.772147 2.447317 2.415982 2.457099 4.157018 4.247835 4.781051 5.439714 1.396840 0.000000 3.993154 3.615092 1.381161 1.340672 1.378137 4.273115 4.518519 5.717294 2.325545 2.778960 0.000000 4.130631 1.267361 1.454223 2.900641 3.736123 5.366849 5.770216 6.666953 2.463253 1.445136 2.495032 0.000000 2.440094 6.393822 4.825414 2.468674 4.170128 1.102460 2.178829 2.195670 2.842207 4.220780 3.689618 5.140919 0.000000 3.840016 7.903766 6.298436 4.046558 5.348913 2.177896 1.108194 2.832287 4.456338 5.773407 5.121820 6.674995 2.550573 0.000000 3.032955 6.276627 4.768191 2.755770 4.204742 2.186055 1.102644 3.523644 3.111337 4.294971 3.746036 5.089605 2.495529 1.791339 0.000000 3.043080 7.335585 6.202157 4.135646 5.922143 2.190942 1.104800 2.833077 4.000646 5.107197 5.306554 6.204103 3.101046 1.791849 1.793714 0.000000 3.785957 8.702109 7.340635 4.973626 6.643213 2.172044 2.809691 1.106398 5.040052 6.342973 6.233921 7.484396 2.570466 2.618642 3.818045 3.165437 0.000000 2.955711 7.850705 6.810254 4.637623 6.580572 2.198927 3.531135 1.103818 4.363201 5.489292 5.914212 6.716142 2.523777 3.834950 4.366380 3.852065 1.791549 0.000000 2.973724 8.186221 7.258368 5.049394 7.117158 2.197702 2.848939 1.105675 4.642033 5.740694 6.388994 7.065538 3.116935 3.214209 3.854083 2.664391 1.785334 1.791468 0.000000 2.924013 2.744625 3.413279 3.445904 5.247920 4.691954 5.278167 5.690180 2.183491 1.090998 3.869816 2.177062 4.851846 6.334898 4.925432 5.412262 6.689050 5.678375 5.818337 0.000000 5.561161 2.486245 1.024808 3.317754 2.616627 6.253843 6.476288 7.675477 3.739935 3.328756 2.114541 2.097028 5.741014 7.150850 5.621032 7.131678 8.282764 7.784860 8.266385 4.240683 0.000000 5.091831 5.608712 3.280793 2.497867 1.017199 4.545567 4.566143 5.888292 3.874739 4.714848 2.051791 4.541115 3.719305 4.720920 3.856182 5.565665 6.043941 6.190633 6.730501 5.786896 3.624224 0.000000 6.025994 4.845559 2.624148 3.277674 1.015945 5.938442 5.981026 7.349487 4.432179 4.781477 2.111931 4.076660 5.177980 6.295499 5.129552 6.874424 7.643896 7.571488 8.131211 5.860333 2.451898 1.759323 0.000000 1.4380005 0.4728731 0.3778649 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4851 NPrTT= 24155 LenC2= 4480 LenP2D= 14918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -909.824017102117 -909.640981930219 0.183035171898 -910.008820701860 -0.367838771641 -910.069268175225 -0.060447473365 -910.146382560416 -0.077114385191 -910.158975323790 -0.012592763374 -910.162014122215 -0.003038798424 -910.162244811559 -0.000230689345 -910.162276103031 -0.000031291471 -910.162278031419 -0.000001928388 -910.162315596512 -0.000037565093 -910.162315703616 -0.000000107104 -910.162315687034 0.000000016582 -910.162315762650 -0.000000075617 -910.162315773172 -0.000000010521 -910.162315773509 -0.000000000337 -910.162315773537 -0.000000000028 -910.162315773545 -0.000000000008 -910.162315774 18 9.071696298650e+02 -3.725284038550e+03 1.115689324588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.80410861e-01 -2.34031305e+00 6.43520594e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012766596 0.027296106 -0.015669080 0.061453310 0.052774758 -0.022883731 -0.033296854 -0.013891168 0.007477967 0.019123979 -0.012462047 0.005609308 -0.005750286 0.010111737 -0.011684837 0.001895534 -0.015156367 -0.001135907 0.003087343 -0.004611550 0.014512945 -0.014274970 -0.003841134 -0.004685643 0.004833544 -0.021365052 0.007981555 0.013669940 0.016346998 -0.006474732 -0.002067299 0.002394669 0.002671686 -0.036664591 -0.050341105 0.018953024 -0.001206205 0.009068653 0.002298958 -0.004491325 -0.005443982 0.001304909 0.002682981 -0.000618881 -0.000971392 -0.002379055 0.005169093 -0.001431407 -0.001846008 -0.004057604 0.002866439 0.001713264 -0.000119827 -0.003656304 0.000577553 0.004806003 0.002417847 -0.001425866 0.000710023 -0.000056882 0.001410224 0.003149952 -0.000525406 -0.006099516 0.002552295 0.002765282 0.011820900 -0.002471571 0.000315401 0.061453310 0.015650596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.177214778174 -910.177273472500 -0.000058694326 -910.177265863892 0.000007608608 -910.177274282301 -0.000008418408 -910.177274553561 -0.000000271260 -910.177274582307 -0.000000028746 -910.177274585595 -0.000000003288 -910.177274585685 -0.000000000090 -910.177274585720 -0.000000000035 -910.177274585711 0.000000000009 -910.177274586 10 9.066944979414e+02 -3.708262415681e+03 1.107477764760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -88.085771 -18.727641 -14.059175 -14.049337 -14.004875 -10.043751 -10.004332 -9.977132 -9.936336 -9.901652 -9.893871 -9.887294 -7.687262 -5.710403 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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 -88.08577 -18.72764 -14.05917 -14.04934 -14.00488 -10.04375 -10.00433 -9.97713 -9.93634 -9.90165 -9.89387 -9.88729 -7.68726 -5.71040 -5.70496 -5.69723 -0.95961 -0.92449 -0.85105 -0.83654 -0.74559 -0.71294 -0.65898 -0.62274 -0.61279 -0.58297 -0.54447 -0.51483 -0.49423 -0.48461 -0.46423 -0.42452 -0.41988 -0.39634 -0.38013 -0.36910 -0.34899 -0.34413 -0.34124 -0.32780 -0.31671 -0.30795 -0.30253 -0.27122 -0.25075 -0.23915 -0.21329 -0.20469 -0.18464 -0.06285 -0.02848 -0.00040 0.02175 0.03189 0.06422 0.07686 0.08122 0.10617 0.11260 0.11871 0.14302 0.14392 0.15165 0.16351 0.16847 0.17451 0.18231 0.18546 0.19204 0.21188 0.23599 0.24071 0.25381 0.27231 0.27462 0.28104 0.28754 0.30998 0.31156 0.32373 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1.79873 1.80737 0.21207 0.21109 0.20981 0.58266 0.70051 0.80969 0.30257 0.61356 0.86152 1.13252 0.85919 0.97320 0.85573 1.10918 1.20101 1.06618 0.29118 0.39433 0.38919 1.15920 0.83109 0.83359 0.71581 0.97883 1.00408 1.13238 0.15169 0.17518 0.42666 1.15957 0.83050 0.86863 0.72492 1.01941 0.99116 0.97205 0.10475 0.09912 0.31087 1.15903 0.83140 0.81884 0.72615 0.99805 0.97879 1.18576 0.19572 0.22388 0.50092 1.17446 0.81411 0.72384 0.69630 0.85476 0.83707 0.87288 0.06327 0.18066 0.10430 1.17426 0.81434 0.72658 0.66749 0.93544 0.92138 0.84753 0.23902 0.21505 0.09789 1.17424 0.81434 0.72320 0.69587 0.85968 0.92483 0.92385 0.11815 0.21754 0.21461 1.17448 0.81408 0.76184 0.55858 0.89511 0.86166 0.78430 0.02892 0.05577 0.23059 1.17424 0.81421 0.74234 0.50927 0.86768 0.93198 0.86083 -0.06725 0.19832 0.25314 1.17441 0.81445 0.78520 0.16353 0.88789 0.84713 0.80210 0.18058 0.02030 0.14574 1.17457 0.81412 0.79298 0.20449 0.92455 0.79064 0.76825 0.09584 0.08413 0.16277 0.50910 0.20660 0.50887 0.28815 0.50889 0.23792 0.50827 0.26962 0.50824 0.27724 0.50890 0.25409 0.50859 0.26954 0.50702 0.23167 0.48744 0.18747 0.48446 0.16802 0.49152 0.18442 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N N N C C C C C C C H H H H H H H H H H H 0.196463 -0.271705 -0.408489 -0.080978 -0.618534 -0.321641 -0.638975 -0.666319 -0.165334 -0.284756 0.178674 0.187652 0.284294 0.202974 0.253188 0.222113 0.214521 0.237005 0.221867 0.261317 0.325083 0.347519 0.324060 0.00000 -4.62978231e-01 -2.53817133e+00 9.90553847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1768 -6.4514 2.5177 7.0245 -77.7593 -74.2912 -81.7617 -16.3419 5.4147 -1.2550 0.1781 3.6462 -3.8243 -16.3419 5.4147 -1.2550 6.3197 -84.5819 -0.7044 18.1985 -86.3544 28.0842 10.9558 -19.4090 14.2944 3.2601 -2744.6199 -664.0246 -375.1396 -226.3466 212.7097 -82.7837 86.9476 139.6471 135.3428 -603.0629 -537.7241 -184.4034 69.5642 76.1343 -8.1354 0 -910.1772746 5.182E-9 9.577E-5 0.1323931,2.7108613,-2.8432543,-12.1497911,4.0257171,-0.9330703 C01 [X(C7H11N3O1S1)] -0.4629782 -2.5381713 0.9905538 @ -0.000100700 -0.000006726 -0.000011401 0.000164075 0.000082190 -0.000058399 -0.000083673 0.000019361 0.000093146 -0.000007091 0.000007814 0.000165298 0.000070349 -0.000092298 0.000175995 0.000132104 0.000088948 -0.000058414 0.000005509 0.000000545 0.000233713 -0.000297489 -0.000027951 -0.000051023 0.000033356 -0.000016426 -0.000091265 0.000144307 0.000025264 0.000032216 0.000141797 -0.000104064 -0.000419186 -0.000161335 -0.000127507 0.000097062 0.000005127 0.000020386 0.000006182 -0.000010676 0.000001154 -0.000068029 -0.000021518 -0.000007542 -0.000051529 -0.000007075 -0.000016104 -0.000034893 0.000039020 0.000006975 0.000008643 0.000040592 0.000018814 0.000028944 0.000026350 0.000003115 0.000014374 -0.000055799 -0.000002493 0.000026173 0.000006686 0.000016265 0.000019916 -0.000001331 0.000064472 -0.000029879 -0.000062583 0.000045806 -0.000027644 174.15939999999995 AuxInfo=1/0/N:7,8,10,6,12,9,11,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,10.2,11.1/rA:23SO1NN2NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s6;s1s4;s9;s3s4s5;s2s3s10;s6;s7;s7;s7;s8;s8;s8;s10;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000237933 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.15939999999995 0 1 AuxInfo=1/0/N:7,8,10,6,12,9,11,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,10.2,11.1/rA:23SO1NN2NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s6;s1s4;s9;s3s4s5;s2s3s10;s6;s7;s7;s7;s8;s8;s8;s10;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11097.inp" -scrdir="/scratch/" chk=000237933-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 000237933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000413 0.000095 0.099552 0.035064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.151960e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 783.9128803855 150 344 150 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.15939999999995 AuxInfo=1/0/N:7,8,10,6,12,9,11,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,10.2,11.1/rA:23SO1NN2NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s6;s1s4;s9;s3s4s5;s2s3s10;s6;s7;s7;s7;s8;s8;s8;s10;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.219199 0.000000 4.536481 2.338916 0.000000 2.751754 4.162133 2.386624 0.000000 5.086272 4.713816 2.375833 2.338026 0.000000 1.921245 6.588362 5.280858 2.953486 4.923398 0.000000 2.846854 6.975611 5.565591 3.349595 5.007865 1.536251 0.000000 2.781177 7.846026 6.692585 4.399264 6.336135 1.537879 2.570931 0.000000 1.821580 3.670016 2.715301 1.384979 3.590710 2.919665 3.515175 4.214752 0.000000 2.772146 2.447317 2.415982 2.457100 4.157018 4.247835 4.781051 5.439714 1.396840 0.000000 3.993154 3.615092 1.381161 1.340672 1.378137 4.273115 4.518519 5.717295 2.325545 2.778961 0.000000 4.130631 1.267361 1.454222 2.900641 3.736123 5.366849 5.770216 6.666953 2.463253 1.445136 2.495032 0.000000 2.440093 6.393822 4.825414 2.468674 4.170128 1.102459 2.178829 2.195671 2.842207 4.220780 3.689618 5.140919 0.000000 3.840017 7.903766 6.298436 4.046558 5.348912 2.177896 1.108193 2.832288 4.456337 5.773407 5.121820 6.674996 2.550573 0.000000 3.032955 6.276628 4.768190 2.755770 4.204741 2.186055 1.102644 3.523645 3.111337 4.294971 3.746036 5.089605 2.495529 1.791339 0.000000 3.043081 7.335586 6.202157 4.135647 5.922143 2.190942 1.104800 2.833077 4.000647 5.107197 5.306554 6.204103 3.101046 1.791849 1.793715 0.000000 3.785957 8.702110 7.340636 4.973627 6.643213 2.172044 2.809691 1.106397 5.040052 6.342974 6.233921 7.484396 2.570467 2.618643 3.818046 3.165437 0.000000 2.955712 7.850706 6.810254 4.637623 6.580572 2.198928 3.531136 1.103819 4.363201 5.489292 5.914213 6.716143 2.523778 3.834951 4.366381 3.852066 1.791550 0.000000 2.973724 8.186221 7.258368 5.049395 7.117158 2.197703 2.848940 1.105675 4.642033 5.740694 6.388995 7.065539 3.116935 3.214210 3.854084 2.664391 1.785334 1.791467 0.000000 2.924013 2.744625 3.413278 3.445904 5.247920 4.691955 5.278167 5.690180 2.183491 1.090998 3.869816 2.177063 4.851846 6.334898 4.925432 5.412262 6.689050 5.678375 5.818338 0.000000 5.561160 2.486245 1.024808 3.317753 2.616627 6.253842 6.476287 7.675477 3.739935 3.328756 2.114541 2.097026 5.741013 7.150849 5.621031 7.131678 8.282764 7.784860 8.266385 4.240682 0.000000 5.091831 5.608712 3.280792 2.497867 1.017199 4.545566 4.566143 5.888293 3.874738 4.714848 2.051790 4.541114 3.719305 4.720920 3.856182 5.565666 6.043942 6.190634 6.730501 5.786895 3.624223 0.000000 6.025994 4.845559 2.624148 3.277674 1.015945 5.938441 5.981026 7.349487 4.432178 4.781477 2.111931 4.076660 5.177980 6.295499 5.129551 6.874424 7.643897 7.571488 8.131212 5.860333 2.451898 1.759323 0.000000 C7H11N3OS 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 0 174.15939999999995 AuxInfo=1/0/N:7,8,10,6,12,9,11,5,3,4,2,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,10.2,11.1/rA:23SO1NN2NCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s6;s1s4;s9;s3s4s5;s2s3s10;s6;s7;s7;s7;s8;s8;s8;s10;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4380005 0.4728731 0.3778649 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= 4851 NPrTT= 24155 LenC2= 4480 LenP2D= 14918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -909.842047030533 -909.564018251090 0.278028779443 -910.003206909441 -0.439188658350 -910.052630250982 -0.049423341542 -910.151578258768 -0.098948007785 -910.173754919555 -0.022176660787 -910.176896733205 -0.003141813651 -910.177210060101 -0.000313326895 -910.177233827193 -0.000023767092 -910.177236550149 -0.000002722956 -910.177267986211 -0.000031436061 -910.177268148389 -0.000000162178 -910.177268092691 0.000000055698 -910.177268227693 -0.000000135002 -910.177268246061 -0.000000018368 -910.177268247092 -0.000000001031 -910.177268247136 -0.000000000043 -910.177268247140 -0.000000000005 -910.177268247134 0.000000000007 -910.177268247 19 9.066945694756e+02 -3.708262604721e+03 1.107477886613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.87D-15 1.39D-09 XBig12= 4.14D+02 1.24D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 1.73D+02 2.07D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 7.56D-01 1.00D-01. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 3.64D-04 1.93D-03. 46 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 4.38D-08 2.68D-05. 8 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 6.36D-12 3.37D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 7.48D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 332 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.766 6.765 130.466 -2.685 -2.611 65.542 346.217 32.690 265.770 -10.568 -12.127 98.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT820.200S Tue Jan 9 13:04:21 2018 -88.08577 -18.72764 -14.05917 -14.04934 -14.00486 -10.04375 -10.00433 -9.97712 -9.93634 -9.90165 -9.89387 -9.88730 -7.68726 -5.71040 -5.70496 -5.69723 -0.95961 -0.92449 -0.85105 -0.83654 -0.74559 -0.71294 -0.65898 -0.62274 -0.61279 -0.58297 -0.54447 -0.51483 -0.49423 -0.48460 -0.46422 -0.42452 -0.41988 -0.39633 -0.38013 -0.36910 -0.34899 -0.34413 -0.34124 -0.32780 -0.31671 -0.30796 -0.30254 -0.27123 -0.25075 -0.23914 -0.21329 -0.20469 -0.18464 -0.06285 -0.02847 -0.00040 0.02175 0.03189 0.06422 0.07687 0.08123 0.10617 0.11260 0.11871 0.14302 0.14393 0.15166 0.16350 0.16847 0.17453 0.18231 0.18546 0.19204 0.21189 0.23602 0.24078 0.25385 0.27233 0.27463 0.28109 0.28755 0.30996 0.31159 0.32372 0.32758 0.33055 0.33691 0.34436 0.35610 0.36919 0.37677 0.38566 0.40483 0.41800 0.42550 0.44449 0.46825 0.47557 0.50168 0.51972 0.53456 0.54304 0.55373 0.57926 0.62340 0.63566 0.67806 0.67929 0.70489 0.73658 0.75750 0.77726 0.78347 0.80681 0.83379 0.85609 0.87168 0.89609 0.90661 0.92801 0.96592 0.97553 0.98566 1.02437 1.04787 1.05359 1.08096 1.09638 1.11542 1.13715 1.14720 1.24537 1.27236 1.31505 1.32611 1.38854 1.44364 1.71096 5.13787 5.16426 5.28919 7.46413 22.32012 22.40783 22.49322 22.51114 22.62870 22.63946 22.69756 31.40926 31.45905 31.53810 41.57404 191.71918 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N N N C C C C C C C H H H H H H H H H H H 0.196353 -0.271716 -0.408562 -0.081134 -0.618459 -0.321651 -0.638970 -0.666329 -0.165101 -0.284793 0.178797 0.187642 0.284279 0.202965 0.253184 0.222123 0.214533 0.237011 0.221875 0.261291 0.325095 0.347517 0.324053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N N C C C C C C C 0.196353 -0.271716 -0.083467 -0.081134 0.053111 -0.037372 0.039302 0.007089 -0.165101 -0.023502 0.178797 0.187642 0.00000 6.15953381e-01 2.68546402e+00 -2.17794261e-01 1.82765583e+02 6.76489412e+00 1.30466065e+02 -2.68459236e+00 -2.61066085e+00 6.55419810e+01 -7.3132 -3.3642 0.0008 0.0009 0.0012 8.7172 32.7064 52.4150 100.4326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2648 52.3482 100.4321 138.9223 164.8845 198.6076 218.0026 228.5125 245.6652 275.1161 311.0355 326.5834 339.0715 386.5755 437.4566 506.0861 513.1712 530.7283 566.2292 588.2983 594.8326 636.3748 700.0720 736.9910 813.0997 857.0120 884.2661 922.4029 925.6121 950.4980 957.1226 1033.8422 1063.8331 1135.3327 1147.1166 1164.8059 1196.0619 1247.0458 1302.5481 1310.3109 1351.0151 1378.7022 1397.1184 1458.1458 1461.4932 1466.1936 1475.7352 1485.6118 1512.0628 1568.6968 1624.6751 1657.3282 2973.7925 2980.4066 3054.1197 3066.7767 3078.3048 3091.5323 3102.0512 3196.0606 3508.0397 3557.6261 3708.0352 5.5212 2.7194 3.9110 5.7213 5.6874 5.7814 1.0659 4.6394 1.2488 2.3480 1.1331 3.7995 3.2195 3.0424 5.2045 1.1657 4.6428 7.4037 6.4388 3.6563 3.6203 2.4617 1.9565 4.4285 1.6784 5.4170 2.6341 1.2946 4.5069 1.4419 3.0597 1.7519 1.3681 2.2966 2.4849 1.9596 2.8778 1.2921 1.5996 1.3909 3.0790 1.2212 1.2091 1.2164 3.3723 1.0472 1.0471 1.0474 8.0105 2.5192 1.6032 5.7756 1.0379 1.0360 1.0894 1.0974 1.0950 1.0996 1.0998 1.0933 1.0777 1.0454 1.1053 0.0034 0.0044 0.0232 0.0651 0.0911 0.1344 0.0298 0.1427 0.0444 0.1047 0.0646 0.2388 0.2181 0.2679 0.5868 0.1759 0.7204 1.2287 1.2163 0.7456 0.7547 0.5874 0.5650 1.4172 0.6538 2.3442 1.2135 0.6490 2.2750 0.7675 1.6514 1.1033 0.9123 1.7441 1.9265 1.5665 2.4256 1.1839 1.5990 1.4070 3.3111 1.3676 1.3905 1.5238 4.2440 1.3264 1.3435 1.3619 10.7907 3.6525 2.4933 9.3469 5.4080 5.4219 5.9868 6.0811 6.1136 6.1918 6.2355 6.5797 7.8140 7.7958 8.9537 0.0213 0.3777 0.0870 0.0350 0.1007 14.2553 0.0523 4.6608 0.2375 0.1993 78.2470 2.1540 1.3036 2.5434 9.5433 232.2274 5.7056 0.3564 1.1246 5.0216 7.9967 63.2751 30.8628 25.1054 52.6281 57.2306 2.1678 3.6443 30.1407 3.8811 60.9162 9.9367 29.2776 6.0479 41.3447 26.5451 17.1853 22.9242 31.9550 4.7516 137.2964 21.1251 23.5192 10.1612 18.9287 1.6501 7.3632 13.2707 113.3686 338.3841 567.7709 752.1632 30.7520 43.0782 4.5312 3.4638 47.0554 25.2831 24.9901 0.2691 27.5544 94.6480 43.0677 16 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.21 -0.02 -0.02 -0.24 -0.01 -0.01 -0.04 0.00 0.00 0.14 0.01 0.00 0.13 -0.01 -0.01 -0.08 0.14 0.16 -0.17 -0.07 -0.08 -0.18 -0.01 -0.01 0.09 -0.02 -0.01 -0.04 0.00 0.00 0.08 -0.02 -0.02 -0.11 -0.08 -0.09 -0.11 0.14 0.15 -0.35 0.18 0.21 -0.11 0.21 0.25 -0.13 -0.07 -0.09 -0.34 -0.17 -0.19 -0.12 0.00 -0.01 -0.14 -0.02 -0.02 -0.10 -0.01 -0.01 -0.09 0.01 0.01 0.22 0.01 0.00 0.09 0.00 -0.01 -0.05 0.01 0.00 0.00 0.01 0.00 0.05 0.01 0.00 0.00 0.01 0.01 0.10 0.02 -0.02 -0.08 -0.16 0.16 -0.14 0.09 -0.12 0.17 0.00 -0.01 -0.03 0.00 -0.01 -0.04 0.01 0.00 0.05 0.01 0.00 0.00 0.13 -0.09 -0.24 -0.15 0.15 -0.18 -0.21 0.22 -0.31 -0.26 0.24 0.01 0.11 -0.14 0.14 0.23 -0.26 0.21 -0.01 -0.04 0.35 0.00 -0.01 -0.08 0.01 0.01 0.09 0.01 0.00 0.09 0.01 0.01 0.12 0.02 -0.09 0.03 -0.04 0.09 0.01 0.07 0.03 0.02 0.07 -0.10 -0.01 0.20 -0.02 0.01 -0.13 0.03 -0.01 -0.20 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