Gaussian 09 GINC-KIMIK2034 CBGUSER 000221390 EM64L-G09RevD.01 5-Dec-2017 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 114.081 0 1 AuxInfo=1/0/N:8,7,6,5,3,9,4,2,1/CRV:6.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s6;s1s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30132.inp" -scrdir="/scratch/" chk=000221390.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 000221390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 9 20 4 5 10 11 7 12 6 13 14 8 15 16 17 18 19 21 22 23 24 1.2204 1.49 1.3936 1.0123 1.5433 1.5332 1.1058 1.108 1.5336 1.1276 1.5349 1.1073 1.1083 1.527 1.1074 1.1077 1.0945 1.0976 1.0961 1.0964 1.096 1.0955 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 4 4 4 5 5 10 2 2 2 3 3 7 3 3 3 6 6 13 5 5 5 8 8 15 4 4 4 17 17 18 6 6 6 21 21 22 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 20 20 5 10 11 10 11 11 3 7 12 7 12 12 6 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 21 22 23 22 23 23 2 24 24 121.8526 116.6891 121.4372 111.9531 110.5916 108.8215 110.1599 109.6599 105.4368 110.2692 109.197 107.5597 110.9001 109.5547 109.2913 111.5086 110.0704 109.9856 109.9299 109.9096 105.2524 111.5742 109.9673 109.914 109.7082 109.6529 105.8642 112.6053 111.0994 110.949 107.4671 107.4608 106.9991 111.5819 111.6586 111.2493 107.2234 107.4178 107.4752 121.6408 123.6317 114.7269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 20 20 20 4 4 20 20 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 2 2 2 3 3 3 12 12 12 3 3 3 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 7 12 3 7 12 1 24 1 24 2 7 12 2 7 12 2 7 12 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 8 15 16 8 15 16 8 15 16 21 22 23 21 22 23 21 22 23 118.1905 -119.7187 -1.2225 -60.1617 61.9291 -179.5748 0.6263 -179.6518 178.9007 -1.3773 -69.3446 169.5755 48.8503 53.9115 -67.1684 172.1065 169.2816 48.2017 -72.5234 -177.9962 59.7238 -55.8012 58.5042 -63.7758 -179.3008 -57.107 -179.3869 65.088 -64.6161 55.9919 174.891 57.0941 177.702 -63.3989 177.975 -61.4171 57.482 179.9631 -58.0659 58.0992 -57.6761 64.2948 -179.5401 57.7243 179.6952 -64.1396 -59.8466 60.1332 -179.7942 178.0332 -61.9871 58.0855 62.168 -177.8523 -57.7797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17625 LenC2= 3418 LenP2D= 11989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.73D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00277 0.00307 0.00327 0.00409 0.00498 0.00897 0.01771 0.03423 0.03446 0.03498 0.03762 0.04459 0.04723 0.04778 0.04819 0.04872 0.05483 0.05496 0.05565 0.05585 0.06163 0.08378 0.08381 0.08506 0.12219 0.12278 0.12295 0.14953 0.15512 0.16000 0.16000 0.16000 0.16013 0.16054 0.16235 0.17204 0.18017 0.21780 0.21835 0.21917 0.22157 0.24629 0.28512 0.28887 0.29043 0.29453 0.30318 0.31722 0.32690 0.32805 0.32854 0.32875 0.32916 0.32961 0.33246 0.33436 0.33985 0.34084 0.34117 0.34220 0.34267 0.34822 0.44951 0.46224 0.81241 RFO step: Lambda=-1.18181471D-06. 1 2 3 0.00128532 0.00000283 0.00000000 0.00000288 0.00000181 0.00000181 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.38791 2.80108 2.61001 1.93428 2.93175 2.91709 2.10111 2.09561 2.91997 2.08995 2.92108 2.09488 2.09592 2.91763 2.09698 2.09657 2.09282 2.08580 2.08807 2.09041 2.09054 2.08910 2.10777 2.16049 2.05704 2.06548 1.98932 1.90575 1.88367 1.91749 1.91013 1.85223 1.93741 1.92497 1.83057 1.95472 1.90314 1.90866 1.97157 1.91206 1.90657 1.90904 1.90967 1.85103 1.96884 1.90715 1.90785 1.91145 1.91109 1.85391 1.94156 1.93346 1.92656 1.89131 1.87902 1.89016 1.93682 1.93706 1.94651 1.87650 1.88190 1.88226 2.18497 2.14184 1.95636 2.06604 -2.04014 0.01310 -1.09660 1.08040 3.13365 -0.00798 3.12727 -3.12844 0.00682 -1.09673 3.02636 0.91149 1.05476 -1.10535 3.06297 3.06085 0.90074 -1.21412 3.13183 0.99898 -1.02165 0.98674 -1.14611 3.11644 -1.04042 3.10992 1.08928 -1.12182 0.98304 3.07655 1.04524 -3.13308 -1.03957 -3.12627 -1.02140 1.07211 3.13555 -1.01709 1.00496 -1.01309 1.11745 3.13951 1.00759 3.13813 -1.12300 -1.04487 1.04058 3.13976 3.11019 -1.08754 1.01164 1.08390 -3.11384 -1.01466 -0.00011 0.00004 0.00009 0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00001 -0.00008 -0.00002 0.00010 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00006 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00025 0.00023 -0.00026 0.00022 -0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00013 -0.00037 0.00009 0.00025 0.00016 0.00023 -0.00018 -0.00036 0.00016 -0.00005 -0.00007 0.00003 -0.00003 0.00003 0.00000 0.00010 0.00000 -0.00007 0.00004 0.00005 0.00003 0.00028 0.00030 0.00044 -0.00070 0.00033 0.00026 -0.00053 0.00048 -0.00050 -0.00008 0.00007 -0.00039 0.00004 -0.00011 0.00038 0.00004 -0.00001 -0.00013 0.00010 0.00002 -0.00008 0.00011 -0.00007 -0.00001 0.00005 0.00002 -0.00004 0.00006 0.00005 -0.00001 -0.00051 0.00022 0.00004 0.00023 0.00002 -0.00007 -0.00012 0.00001 0.00009 0.00008 -0.00011 0.00018 -0.00006 -0.00074 -0.00112 -0.00125 0.00039 0.00002 -0.00011 -0.00153 0.00227 -0.00267 0.00113 -0.00451 -0.00397 -0.00420 -0.00347 -0.00293 -0.00315 -0.00370 -0.00316 -0.00339 0.00192 0.00199 0.00188 0.00098 0.00106 0.00094 0.00110 0.00117 0.00106 -0.00078 -0.00048 -0.00053 -0.00106 -0.00076 -0.00080 -0.00064 -0.00033 -0.00038 0.00075 0.00072 0.00081 0.00060 0.00056 0.00066 0.00069 0.00066 0.00075 0.00026 0.00024 0.00021 0.00031 0.00029 0.00026 0.00026 0.00023 0.00021 0.00001 -0.00001 0.00042 -0.00017 -0.00034 -0.00028 -0.00038 0.00024 0.00064 -0.00018 0.00012 0.00005 -0.00005 0.00009 -0.00009 -0.00003 -0.00020 -0.00004 0.00006 -0.00012 -0.00013 -0.00009 -0.00063 -0.00055 -0.00058 0.00107 -0.00024 -0.00015 0.00033 -0.00054 0.00055 0.00009 0.00032 0.00031 0.00007 0.00004 -0.00051 -0.00024 -0.00007 0.00026 -0.00004 -0.00004 0.00005 -0.00016 0.00009 -0.00002 -0.00003 0.00001 0.00001 -0.00006 -0.00014 0.00003 0.00077 -0.00033 -0.00006 -0.00030 -0.00009 0.00008 0.00019 0.00001 -0.00012 -0.00009 0.00013 -0.00062 0.00052 0.00266 0.00317 0.00307 -0.00056 -0.00005 -0.00015 -0.00455 0.00150 -0.00130 0.00475 0.00586 0.00519 0.00582 0.00488 0.00421 0.00484 0.00509 0.00441 0.00504 -0.00351 -0.00360 -0.00353 -0.00273 -0.00282 -0.00275 -0.00286 -0.00294 -0.00288 0.00303 0.00254 0.00269 0.00370 0.00321 0.00336 0.00291 0.00242 0.00258 -0.00196 -0.00191 -0.00202 -0.00171 -0.00166 -0.00177 -0.00189 -0.00184 -0.00195 -0.00075 -0.00074 -0.00067 -0.00079 -0.00078 -0.00071 -0.00072 -0.00071 -0.00064 0.00016 -0.00014 0.00005 -0.00007 -0.00009 -0.00012 -0.00015 0.00006 0.00027 -0.00002 0.00007 -0.00002 -0.00002 0.00006 -0.00005 -0.00003 -0.00010 -0.00005 -0.00001 -0.00008 -0.00008 -0.00007 -0.00035 -0.00026 -0.00015 0.00037 0.00008 0.00011 -0.00020 -0.00006 0.00005 0.00001 0.00039 -0.00008 0.00011 -0.00007 -0.00014 -0.00021 -0.00009 0.00013 0.00006 -0.00001 -0.00004 -0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00000 -0.00009 0.00002 0.00026 -0.00011 -0.00002 -0.00006 -0.00007 0.00002 0.00007 0.00002 -0.00003 -0.00001 0.00001 -0.00045 0.00045 0.00192 0.00205 0.00182 -0.00017 -0.00003 -0.00026 -0.00607 0.00377 -0.00397 0.00587 0.00135 0.00122 0.00162 0.00141 0.00128 0.00168 0.00138 0.00125 0.00165 -0.00159 -0.00161 -0.00165 -0.00175 -0.00177 -0.00181 -0.00176 -0.00178 -0.00182 0.00224 0.00206 0.00216 0.00264 0.00246 0.00256 0.00228 0.00209 0.00220 -0.00121 -0.00119 -0.00120 -0.00111 -0.00110 -0.00111 -0.00120 -0.00118 -0.00120 -0.00049 -0.00050 -0.00046 -0.00048 -0.00049 -0.00044 -0.00047 -0.00048 -0.00043 2.38807 2.80093 2.61005 1.93421 2.93166 2.91697 2.10096 2.09567 2.92024 2.08993 2.92115 2.09486 2.09590 2.91769 2.09692 2.09654 2.09272 2.08576 2.08805 2.09033 2.09046 2.08903 2.10742 2.16023 2.05689 2.06584 1.98940 1.90587 1.88347 1.91743 1.91018 1.85224 1.93780 1.92489 1.83068 1.95465 1.90300 1.90845 1.97149 1.91219 1.90663 1.90902 1.90963 1.85098 1.96887 1.90711 1.90787 1.91147 1.91106 1.85391 1.94146 1.93348 1.92682 1.89120 1.87900 1.89010 1.93675 1.93708 1.94658 1.87652 1.88187 1.88225 2.18498 2.14139 1.95681 2.06796 -2.03809 0.01493 -1.09677 1.08037 3.13339 -0.01406 3.13104 -3.13241 0.01269 -1.09538 3.02757 0.91311 1.05617 -1.10406 3.06466 3.06223 0.90199 -1.21247 3.13024 0.99738 -1.02330 0.98499 -1.14788 3.11463 -1.04218 3.10814 1.08746 -1.11958 0.98510 3.07871 1.04788 -3.13062 -1.03701 -3.12399 -1.01931 1.07431 3.13434 -1.01828 1.00376 -1.01421 1.11636 3.13840 1.00639 3.13695 -1.12420 -1.04536 1.04008 3.13931 3.10972 -1.08802 1.01120 1.08343 -3.11431 -1.01509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000051 0.005453 0.001285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.637410e-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 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 9 20 4 5 10 11 7 12 6 13 14 8 15 16 17 18 19 21 22 23 24 1.2636 1.4823 1.3812 1.0236 1.5514 1.5437 1.1119 1.1089 1.5452 1.106 1.5458 1.1086 1.1091 1.5439 1.1097 1.1095 1.1075 1.1038 1.105 1.1062 1.1063 1.1055 1.1154 -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 = -0.0001|-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 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 4 4 9 4 4 4 5 5 10 2 2 2 3 3 7 3 3 3 6 6 13 5 5 5 8 8 15 4 4 4 17 17 18 6 6 6 21 21 22 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 20 20 5 10 11 10 11 11 3 7 12 7 12 12 6 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 21 22 23 22 23 23 2 24 24 123.7867 117.8596 118.3431 113.9798 109.1915 107.9264 109.8641 109.4425 106.1247 111.0054 110.2926 104.884 111.9973 109.0421 109.358 112.9629 109.5531 109.2386 109.3798 109.4158 106.0565 112.8064 109.2715 109.312 109.518 109.4974 106.2211 111.2429 110.7792 110.3838 108.3638 107.6602 108.2984 110.9717 110.9855 111.5267 107.5155 107.8248 107.8457 125.1896 122.7183 112.091 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 9 9 9 20 20 20 4 4 20 20 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 2 2 2 3 3 3 12 12 12 3 3 3 13 13 13 14 14 14 5 5 5 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 4 4 4 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 3 7 12 3 7 12 1 24 1 24 2 7 12 2 7 12 2 7 12 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 8 15 16 8 15 16 8 15 16 21 22 23 21 22 23 21 22 118.3752 -116.8916 0.7507 -62.8306 61.9026 179.545 -0.4575 179.1796 -179.2463 0.3908 -62.8377 173.3975 52.2246 60.4331 -63.3317 175.4955 175.3736 51.6088 -69.564 179.4409 57.2375 -58.5363 56.5362 -65.6673 178.559 -59.6115 178.1851 62.4113 -64.2757 56.3241 176.2735 59.8879 -179.5123 -59.5629 -179.1218 -58.522 61.4274 179.6537 -58.2751 57.5799 -58.0458 64.0254 179.8804 57.7305 179.8017 -64.3433 -59.8666 59.621 179.8952 178.201 -62.3113 57.9628 62.1027 -178.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:8,7,6,5,3,9,4,2,1/CRV:6.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s6;s1s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283837 0.000000 3.914836 2.489052 0.000000 2.829255 1.490022 1.543340 0.000000 3.840804 3.082972 1.533178 2.549851 0.000000 5.345341 4.477375 2.536150 3.913846 1.534874 0.000000 3.910393 2.464706 2.534256 1.533581 3.895736 5.060945 0.000000 5.866076 5.454243 3.894790 5.081580 2.531994 1.526953 6.382201 0.000000 1.220438 1.393567 3.568559 2.520679 3.696371 5.160684 3.556672 5.828170 0.000000 4.569067 2.704736 1.105792 2.192059 2.177614 2.775521 2.849617 4.195761 3.949862 0.000000 4.696434 3.431669 1.108040 2.170961 2.172897 2.757549 2.672415 4.180463 4.505817 1.761476 0.000000 2.350989 2.122568 2.195036 1.127553 2.717024 4.158466 2.183071 5.123296 2.568053 3.116703 2.598049 0.000000 3.421952 2.754557 2.177576 2.798267 1.107264 2.177269 4.259093 2.763832 3.126288 2.543368 3.092940 3.020130 0.000000 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0.41707 -0.96433 0.16430 0.57436 0.99202 2.69614 -0.21298 -0.05281 -0.50522 -0.77162 0.12284 0.27400 -0.26416 -0.06352 0.16166 -1.55979 -0.10994 -0.03235 -0.00766 0.01176 0.00478 -0.01645 0.00210 -0.01553 -0.10440 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13245 0.85928 0.97096 0.84144 1.07313 1.24553 1.08919 0.39036 0.41557 0.22472 1.15922 0.83118 0.83129 0.68317 1.13360 0.99688 0.96871 0.43146 0.14852 0.14782 1.17430 0.81418 0.72592 0.61886 0.86077 0.89030 0.91002 0.04922 0.14012 0.20816 1.17438 0.81416 0.73027 0.56538 0.86941 0.84110 0.86861 0.02238 0.02210 0.13339 1.17428 0.81423 0.72493 0.60504 0.86574 0.88103 0.91769 0.03835 0.11803 0.19910 1.17428 0.81427 0.72459 0.60073 0.86509 0.88321 0.91284 0.07156 0.12097 0.18871 1.17423 0.81428 0.72678 0.68700 0.91524 0.88538 0.92238 0.22113 0.15465 0.22443 1.17423 0.81434 0.72637 0.67430 0.90831 0.88947 0.92172 0.20047 0.16556 0.23309 1.17452 0.81433 0.79941 0.35054 0.76500 0.85356 0.91217 0.16810 0.12779 0.10376 0.51535 0.29335 0.51287 0.29006 0.50094 0.24873 0.51345 0.28422 0.51291 0.28590 0.51536 0.29157 0.51498 0.29001 0.51553 0.28049 0.51229 0.24959 0.51347 0.26406 0.50176 0.21464 0.51455 0.26868 0.51487 0.27112 0.51572 0.26712 0.51648 0.30520 -0.9230 -2.5245 -2.8142 3.8916 -59.9130 -60.5806 -54.0235 -3.7304 -6.0270 -4.6789 -1.7406 -2.4082 4.1488 -3.7304 -6.0270 -4.6789 34.2277 -7.9434 -4.0749 5.8520 -7.6820 -9.6686 15.0917 -2.1858 -7.5209 -9.5494 -1720.2469 -633.2361 -147.0393 52.5635 6.7925 42.0611 -24.3957 9.9772 -0.8160 -407.8773 -308.1588 -125.4573 -23.0671 -11.8217 15.4015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,7,6,5,3,9,4,2,1/CRV:6.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s6;s1s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348591 0.000000 4.029219 2.500526 0.000000 2.940427 1.482266 1.551416 0.000000 3.982098 3.076825 1.543658 2.595454 0.000000 5.494712 4.489559 2.575679 3.972776 1.545771 0.000000 4.004038 2.484628 2.567159 1.545183 3.957348 5.140298 0.000000 6.033464 5.476456 3.954061 5.169011 2.573585 1.543944 6.488262 0.000000 1.263627 1.381155 3.587707 2.526194 3.723437 5.200061 3.561747 5.885927 0.000000 4.716254 2.752700 1.111860 2.185682 2.187579 2.801973 2.834298 4.247113 4.009289 0.000000 4.765794 3.437256 1.108948 2.166966 2.179965 2.818318 2.719687 4.251132 4.498678 1.775070 0.000000 2.432117 2.064561 2.179366 1.105956 2.779461 4.236194 2.177988 5.244803 2.535685 3.093945 2.552357 0.000000 3.573655 2.726930 2.181106 2.824167 1.108563 2.180723 4.287781 2.802566 3.156161 2.557340 3.095831 3.069910 0.000000 3.693276 3.443911 2.177449 2.829500 1.109113 2.181598 4.220496 2.800873 3.801073 3.099907 2.523128 2.559983 1.771772 0.000000 5.998137 4.619419 2.805903 4.254770 2.180145 1.109672 5.278771 2.181732 5.479398 2.573625 3.152181 4.765228 2.535567 3.095880 0.000000 6.072023 5.076563 2.800996 4.257482 2.180510 1.109457 5.222324 2.181305 5.876399 3.111276 2.587438 4.453289 3.095249 2.539038 1.774850 0.000000 4.740214 2.794051 2.834314 2.203209 4.308762 5.314944 1.107471 6.738284 4.042753 2.650633 3.057717 3.107767 4.565468 4.812136 5.220325 5.435273 0.000000 3.828900 2.722738 3.527407 2.194537 4.777960 6.083029 1.103759 7.347505 3.484134 3.838068 3.744128 2.516863 4.972842 4.916170 6.265199 6.218955 1.793042 0.000000 4.704560 3.442857 2.817504 2.190409 4.223751 5.248413 1.104957 6.636260 4.463733 3.207078 2.511726 2.530281 4.795184 4.362460 5.473510 5.095605 1.786028 1.790263 0.000000 3.236379 1.023577 2.837854 2.159359 3.500507 4.714995 2.813607 5.750764 2.073072 2.671073 3.818765 2.989034 3.051283 4.110235 4.600525 5.362561 2.709780 3.108327 3.841444 0.000000 5.893248 5.733212 4.275518 5.330388 2.840111 2.197720 6.688912 1.106196 5.980589 4.810312 4.464846 5.173993 3.165016 2.614587 3.107947 2.546886 7.105016 7.477643 6.758865 6.180486 0.000000 5.813872 5.328608 4.278084 5.326890 2.838434 2.197949 6.732453 1.106267 5.586306 4.479373 4.815803 5.444506 2.614731 3.158894 2.548917 3.107791 6.940565 7.515181 7.049102 5.527111 1.784406 0.000000 7.133034 6.463083 4.773599 6.107254 3.537643 2.204199 7.337164 1.105502 6.946784 4.930622 4.944002 6.241920 3.818778 3.818684 2.528699 2.529362 7.505566 8.256043 7.416429 6.657083 1.787311 1.787607 0.000000 2.089128 2.076148 4.410597 3.467295 4.470640 5.838543 4.377495 6.422419 1.115385 4.627105 5.404400 3.629639 3.702932 4.676440 5.980314 6.629707 4.660590 4.236047 5.369919 2.290425 6.611326 5.953643 7.452030 0.000000 2.1058247 0.7843295 0.6211412 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 3570 NPrTT= 17625 LenC2= 3408 LenP2D= 11929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.91D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.894777365907 -404.858736278104 0.036041087803 -405.071671081179 -0.212934803075 -404.964467706193 0.107203374986 -405.157376113908 -0.192908407715 -405.183053015118 -0.025676901210 -405.183403193975 -0.000350178857 -405.183477840464 -0.000074646489 -405.183485730635 -0.000007890171 -405.183589651083 -0.000103920449 -405.183589760556 -0.000000109472 -405.183589757272 0.000000003284 -405.183589775166 -0.000000017895 -405.183589781105 -0.000000005939 -405.183589781258 -0.000000000152 -405.183589781260 -0.000000000003 -405.183589781267 -0.000000000006 -405.183589781 17 4.033920519800e+02 -1.869205858498e+03 5.978290150852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27415781. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.63118062e-01 -9.93228057e-01 -1.10719398e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004993957 0.028472584 0.058704268 -0.000536252 0.006981542 0.010324027 0.001254753 0.002975480 0.006250378 0.003430545 -0.000937907 0.001493418 -0.001750068 -0.001636240 -0.001109195 -0.000390945 0.000354476 0.000135517 0.006616609 -0.000483108 0.005734060 -0.005831473 0.000710556 -0.000115892 -0.008495226 -0.032984310 -0.043093195 0.001285239 -0.000131869 -0.003526320 0.000335030 0.000238083 0.001604489 -0.000379140 -0.002970637 -0.014707061 -0.000028402 -0.000077720 -0.001568600 -0.000332422 -0.001487242 0.000886253 0.000672618 -0.000121690 -0.001567484 0.000555651 -0.000770493 0.001138724 -0.002386729 -0.002732188 -0.007764154 0.004550328 0.001913283 0.000580554 -0.003249221 -0.003546249 0.004212781 0.001324321 -0.000536185 -0.009584112 0.001251874 0.001384876 0.006154531 0.002372856 0.004542844 -0.004348560 -0.007030949 -0.000665898 -0.000942827 0.001767048 0.001508013 -0.008891603 0.058704268 0.010765912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -405.189522443530 -405.189599691059 -0.000077247530 -405.189595808760 0.000003882299 -405.189600494814 -0.000004686054 -405.189755406105 -0.000154911291 -405.189755469994 -0.000000063888 -405.189755486102 -0.000000016109 -405.189755490412 -0.000000004310 -405.189755497349 -0.000000006937 -405.189755497412 -0.000000000063 -405.189755497415 -0.000000000002 -405.189755497 11 4.030763958353e+02 -1.859086063711e+03 5.929199377796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27414580. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.730602 -14.026832 -9.991034 -9.941340 -9.898163 -9.892921 -9.890330 -9.887480 -9.879279 -0.938508 -0.845061 -0.727393 -0.695402 -0.643537 -0.587320 -0.559271 -0.535921 -0.516047 -0.464535 -0.431122 -0.406647 -0.394048 -0.389131 -0.360640 -0.356017 -0.345577 -0.338121 -0.331295 -0.327900 -0.308059 -0.298532 -0.285606 -0.277621 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1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13254 0.85921 0.97430 0.86091 1.07265 1.22544 1.07335 0.40221 0.42197 0.24870 1.15922 0.83117 0.83239 0.67787 1.13004 0.99995 0.96863 0.42368 0.14504 0.15353 1.17432 0.81419 0.72538 0.62447 0.85402 0.88756 0.91040 0.04624 0.13986 0.19787 1.17437 0.81416 0.73173 0.56172 0.87045 0.83755 0.87644 0.02653 0.01969 0.13889 1.17430 0.81425 0.72450 0.61118 0.86026 0.87732 0.91907 0.03909 0.11796 0.19731 1.17431 0.81428 0.72420 0.60863 0.85754 0.87912 0.91242 0.07197 0.12237 0.18838 1.17426 0.81431 0.72567 0.69589 0.91048 0.87884 0.91690 0.21505 0.15326 0.21730 1.17426 0.81437 0.72491 0.68541 0.90101 0.88202 0.91683 0.19788 0.16534 0.23245 1.17457 0.81437 0.79727 0.35191 0.75413 0.84341 0.90690 0.17608 0.13212 0.10298 0.51273 0.30561 0.51227 0.29144 0.51008 0.23867 0.51268 0.28921 0.51237 0.28850 0.51428 0.29466 0.51410 0.29220 0.51017 0.29165 0.50942 0.25401 0.50960 0.27045 0.49678 0.21445 0.51064 0.27550 0.51081 0.27869 0.51139 0.27411 0.51182 0.32440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C H H H H H H H H H H H H H H H -0.271273 -0.321533 -0.374314 -0.051513 -0.335248 -0.353231 -0.701952 -0.694467 -0.053745 0.181651 0.196289 0.251253 0.198108 0.199131 0.191051 0.193697 0.198182 0.236567 0.219944 0.288770 0.213861 0.210495 0.214498 0.163778 0.00000 -4.71844597e-01 -1.12559214e+00 -1.16700254e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1993 -2.8610 -2.9662 4.2921 -60.7798 -61.4609 -54.1550 -4.9642 -6.5445 -5.0850 -1.9812 -2.6623 4.6436 -4.9642 -6.5445 -5.0850 28.3913 -11.2314 -6.3566 3.0947 -11.1110 -11.3264 14.1048 -2.5943 -8.1020 -10.4599 -1775.5328 -655.6265 -146.1041 41.8241 -1.7636 36.9344 -28.4256 3.7803 -4.3850 -427.7915 -317.8272 -128.2671 -26.3182 -14.5060 14.9977 0 -405.1897555 4.961E-9 1.066E-4 -1.4730061,-1.9793734,3.4523795,-3.6907254,-4.8656746,-3.7805883 C01 [X(C7H15N1O1)] -0.4718446 -1.1255921 -1.1670025 @ -0.000257089 0.000041894 -0.000107665 -0.000103416 0.000043720 -0.000179822 0.000023552 -0.000000982 -0.000015199 -0.000012690 0.000062983 0.000085111 -0.000012440 -0.000055020 0.000010032 -0.000020348 0.000049951 0.000015916 -0.000056460 0.000047808 0.000017494 0.000028673 -0.000036743 -0.000013595 0.000699802 -0.000132170 0.000286284 -0.000019839 -0.000008790 -0.000020424 0.000001022 0.000008192 0.000001137 -0.000001914 -0.000050304 -0.000044844 0.000004889 -0.000001631 -0.000009963 -0.000013408 0.000025708 0.000019106 0.000007031 -0.000001908 -0.000013780 -0.000002954 -0.000008226 0.000003933 -0.000002522 -0.000012002 -0.000041488 0.000043669 0.000003969 0.000021759 -0.000005310 -0.000032378 0.000038176 -0.000053218 -0.000051104 0.000009682 -0.000001862 0.000014054 0.000034387 0.000008877 0.000033882 -0.000030461 -0.000034273 0.000007583 -0.000011755 -0.000219770 0.000051514 -0.000054023 114.081 AuxInfo=1/0/N:8,7,6,5,3,9,4,2,1/CRV:6.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s6;s1s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000221390 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,7,6,5,3,9,4,2,1/CRV:6.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s6;s1s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13604.inp" -scrdir="/scratch/" chk=000221390-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 000221390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.000710 0.000119 0.202198 0.034432 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.513348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 457.8999500821 120 276 120 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,7,6,5,3,9,4,2,1/CRV:6.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s6;s1s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348591 0.000000 4.029219 2.500526 0.000000 2.940427 1.482267 1.551417 0.000000 3.982098 3.076825 1.543657 2.595454 0.000000 5.494712 4.489559 2.575679 3.972776 1.545771 0.000000 4.004038 2.484628 2.567159 1.545183 3.957348 5.140298 0.000000 6.033465 5.476456 3.954061 5.169011 2.573585 1.543944 6.488262 0.000000 1.263627 1.381156 3.587708 2.526194 3.723438 5.200061 3.561747 5.885928 0.000000 4.716254 2.752700 1.111860 2.185682 2.187578 2.801973 2.834298 4.247113 4.009289 0.000000 4.765795 3.437257 1.108948 2.166967 2.179965 2.818318 2.719688 4.251131 4.498679 1.775071 0.000000 2.432118 2.064562 2.179366 1.105955 2.779461 4.236193 2.177987 5.244803 2.535685 3.093944 2.552357 0.000000 3.573656 2.726930 2.181106 2.824167 1.108562 2.180723 4.287781 2.802566 3.156162 2.557340 3.095831 3.069909 0.000000 3.693276 3.443911 2.177449 2.829500 1.109114 2.181598 4.220496 2.800873 3.801074 3.099907 2.523128 2.559982 1.771772 0.000000 5.998138 4.619420 2.805903 4.254771 2.180145 1.109672 5.278772 2.181732 5.479399 2.573625 3.152181 4.765228 2.535567 3.095881 0.000000 6.072023 5.076562 2.800995 4.257482 2.180510 1.109457 5.222324 2.181305 5.876399 3.111276 2.587438 4.453288 3.095249 2.539037 1.774850 0.000000 4.740214 2.794051 2.834314 2.203209 4.308761 5.314944 1.107471 6.738283 4.042753 2.650633 3.057717 3.107767 4.565468 4.812136 5.220325 5.435272 0.000000 3.828900 2.722738 3.527408 2.194537 4.777960 6.083029 1.103759 7.347505 3.484135 3.838068 3.744129 2.516863 4.972843 4.916170 6.265199 6.218954 1.793042 0.000000 4.704560 3.442857 2.817504 2.190408 4.223750 5.248412 1.104957 6.636259 4.463733 3.207077 2.511726 2.530281 4.795184 4.362459 5.473509 5.095604 1.786028 1.790264 0.000000 3.236379 1.023577 2.837854 2.159359 3.500507 4.714994 2.813608 5.750764 2.073072 2.671073 3.818765 2.989034 3.051283 4.110235 4.600525 5.362561 2.709780 3.108327 3.841445 0.000000 5.893249 5.733213 4.275517 5.330389 2.840111 2.197720 6.688912 1.106195 5.980589 4.810312 4.464845 5.173993 3.165015 2.614587 3.107947 2.546885 7.105015 7.477643 6.758864 6.180486 0.000000 5.813872 5.328608 4.278084 5.326890 2.838434 2.197950 6.732453 1.106268 5.586306 4.479373 4.815803 5.444506 2.614730 3.158895 2.548917 3.107791 6.940565 7.515181 7.049102 5.527110 1.784407 0.000000 7.133034 6.463083 4.773598 6.107254 3.537643 2.204199 7.337164 1.105502 6.946784 4.930622 4.944002 6.241920 3.818778 3.818684 2.528699 2.529361 7.505566 8.256043 7.416429 6.657083 1.787311 1.787608 0.000000 2.089129 2.076147 4.410598 3.467295 4.470641 5.838543 4.377494 6.422419 1.115385 4.627105 5.404401 3.629639 3.702933 4.676440 5.980314 6.629707 4.660590 4.236046 5.369919 2.290424 6.611327 5.953643 7.452030 0.000000 C7H15NO 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 0 114.081 AuxInfo=1/0/N:8,7,6,5,3,9,4,2,1/CRV:6.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s6;s1s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1058246 0.7843294 0.6211412 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= 3570 NPrTT= 17625 LenC2= 3408 LenP2D= 11929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.91D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.907856194350 -404.819292922195 0.088563272155 -405.062663099796 -0.243370177601 -404.978438998578 0.084224101218 -405.166002844999 -0.187563846421 -405.189247381989 -0.023244536990 -405.189686986881 -0.000439604892 -405.189766726016 -0.000079739135 -405.189776066991 -0.000009340975 -405.189728743497 0.000047323495 -405.189728801727 -0.000000058231 -405.189728804501 -0.000000002774 -405.189728833969 -0.000000029468 -405.189728842514 -0.000000008545 -405.189728842642 -0.000000000127 -405.189728842647 -0.000000000005 -405.189728843 16 4.030765802555e+02 -1.859086315506e+03 5.929200563254e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27414784. IVT= 63442 IEndB= 63442 NGot= 402653184 MDV= 376232313 LenX= 376232313 LenY= 376217472 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27414824. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.03D-15 1.33D-09 XBig12= 9.90D+01 5.86D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 1.42D+01 1.01D+00. 72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 4.50D-02 2.72D-02. 72 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 7.40D-06 2.78D-04. 30 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 2.21D-10 1.83D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 4.40D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 321 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.566 -2.326 91.259 -0.027 2.273 76.673 114.221 -12.321 148.815 -2.874 18.622 146.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574.400S Tue Dec 5 01:10:40 2017 -18.73060 -14.02683 -9.99103 -9.94133 -9.89816 -9.89291 -9.89033 -9.88747 -9.87928 -0.93851 -0.84506 -0.72739 -0.69540 -0.64354 -0.58732 -0.55927 -0.53592 -0.51604 -0.46453 -0.43112 -0.40665 -0.39404 -0.38912 -0.36064 -0.35602 -0.34558 -0.33812 -0.33129 -0.32790 -0.30806 -0.29853 -0.28561 -0.27762 -0.27686 -0.21473 -0.19903 -0.02193 0.05564 0.08034 0.08919 0.10197 0.10849 0.11318 0.13325 0.14258 0.14452 0.15279 0.15665 0.16273 0.17327 0.18228 0.18656 0.18941 0.19248 0.19974 0.20932 0.22330 0.24575 0.24902 0.26061 0.26913 0.27852 0.28403 0.29155 0.31048 0.31509 0.33153 0.34687 0.35814 0.36346 0.37507 0.38595 0.41213 0.43029 0.43960 0.47599 0.48774 0.50190 0.51120 0.52762 0.60032 0.62682 0.65707 0.68565 0.74656 0.77563 0.79512 0.81530 0.86437 0.87970 0.90879 0.94427 0.97877 0.99356 1.02044 1.03881 1.05539 1.07034 1.08445 1.09002 1.09992 1.11218 1.14984 1.17001 1.18426 1.19573 1.22175 1.30611 1.37270 1.47129 1.65314 22.39655 22.48231 22.56916 22.61377 22.63807 22.66212 22.67903 31.44566 41.52648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C H H H H H H H H H H H H H H H -0.271286 -0.321614 -0.374377 -0.051269 -0.335206 -0.353218 -0.701969 -0.694493 -0.053717 0.181649 0.196280 0.251208 0.198095 0.199119 0.191037 0.193680 0.198157 0.236560 0.219934 0.288770 0.213865 0.210503 0.214512 0.163779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.271286 -0.032844 0.003552 0.199940 0.062008 0.031499 -0.047318 -0.055613 0.110062 0.00000 -3.55079055e-01 1.18409431e+00 1.15036500e+00 8.95661855e+01 -2.32593744e+00 9.12594993e+01 -2.72989094e-02 2.27276294e+00 7.66733658e+01 -15.7871 -9.6621 -0.0005 -0.0004 -0.0004 4.2494 10.7713 49.2261 68.8478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.6778 49.1085 68.8339 116.4786 135.1280 192.1982 213.2634 219.8044 228.6565 295.5737 321.3974 388.7006 469.3760 503.9013 584.6329 718.2918 726.6178 774.7584 846.1046 892.3087 905.3195 919.4224 962.6925 1003.1814 1031.7114 1056.9985 1080.0454 1122.4936 1129.3041 1155.6112 1187.1201 1218.1423 1249.2955 1274.3848 1285.6198 1310.7295 1329.4155 1341.7104 1353.0327 1368.4225 1385.2130 1390.2185 1450.8473 1464.0334 1466.1735 1472.8745 1475.0780 1476.1261 1484.1559 1487.2322 1638.1712 2921.4767 2948.4936 2960.0494 2972.4318 2974.1784 2975.4386 2998.0570 3008.0274 3029.9926 3041.5246 3070.3056 3072.0696 3072.6981 3092.1378 3521.3202 6.5435 1.5730 2.8613 2.9002 2.0280 3.0006 1.5605 1.3287 1.2928 2.4739 3.6590 2.6164 2.6237 2.8026 1.2272 1.8276 1.7645 1.2748 1.9811 1.7913 1.3504 1.7305 1.5820 1.4144 3.1168 2.1855 2.1900 2.0494 2.0513 2.2422 2.0905 1.6451 1.2964 1.2240 1.0636 1.2999 1.2948 1.4474 1.6448 1.2211 1.2198 1.2168 1.1903 1.1857 1.0756 1.0508 1.0806 1.0425 1.2491 1.1043 5.7582 1.0860 1.0625 1.0589 1.0549 1.0405 1.0378 1.0967 1.0980 1.0889 1.1019 1.1003 1.0976 1.0994 1.1000 1.0776 0.0001 0.0022 0.0080 0.0232 0.0218 0.0653 0.0418 0.0378 0.0398 0.1273 0.2227 0.2329 0.3406 0.4193 0.2471 0.5556 0.5489 0.4509 0.8356 0.8403 0.6521 0.8619 0.8638 0.8386 1.9547 1.4386 1.5051 1.5214 1.5413 1.7642 1.7357 1.4383 1.1921 1.1712 1.0357 1.3158 1.3483 1.5351 1.7741 1.3473 1.3790 1.3856 1.4762 1.4973 1.3623 1.3431 1.3853 1.3384 1.6211 1.4391 9.1045 5.4614 5.4425 5.4663 5.4917 5.4230 5.4134 5.8077 5.8534 5.8901 6.0061 6.1114 6.1031 6.1159 6.1968 7.8724 8.5105 0.5150 1.8190 1.9586 1.2936 9.3599 15.5461 7.6273 8.6478 3.6174 9.5592 1.6977 2.2084 2.3084 113.7853 10.2004 5.7442 0.5638 1.3433 4.7055 3.5934 2.9808 1.1853 4.4410 1.1397 5.8519 1.8092 14.5386 6.7002 10.6937 40.8811 27.8097 3.0868 8.6102 2.9921 0.7703 3.4665 3.8466 0.1106 21.9154 18.3270 8.3496 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