Gaussian 09 GINC-KIMIK2124 CBGUSER 000069130 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,12,8,9,4,5,6,7,3,1,2/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;s4;;s3s6;s4s6;s5s7;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8988.inp" -scrdir="/scratch/" chk=000069130.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 2 3 4 4 4 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 3 3 7 5 8 10 9 11 7 8 12 9 13 14 15 16 17 18 19 20 21 22 23 1.2537 1.2536 1.4222 1.395 1.3948 1.4936 1.3949 1.4935 1.3948 1.3949 1.4949 1.3948 1.0874 1.0876 1.0948 1.0956 1.0947 1.0956 1.0949 1.0949 1.095 1.095 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 8 4 4 9 7 7 8 3 3 6 4 4 6 5 5 7 4 4 4 15 15 16 5 5 5 18 18 19 6 6 6 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 7 7 8 10 10 9 11 11 8 12 12 6 9 9 6 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 122.2163 118.8907 118.893 120.0018 120.9435 119.0547 119.9943 120.9439 119.0618 120.0095 121.3213 118.6693 120.9506 119.0538 119.9957 119.9949 119.8917 120.1134 120.0038 118.733 121.2631 110.6227 111.7774 110.6193 107.1167 109.4468 107.1247 111.8498 110.6069 110.6135 107.1054 107.1043 109.426 112.0089 112.0103 110.2476 112.4809 104.7879 104.7914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 8 8 10 10 5 5 10 10 5 5 5 8 8 8 4 4 11 11 4 4 4 9 9 9 8 8 12 12 7 7 12 12 7 7 7 8 8 8 3 3 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 6 9 6 9 9 11 9 11 6 13 6 13 15 16 17 15 16 17 7 14 7 14 18 19 20 18 19 20 3 9 3 9 4 13 4 13 21 22 23 21 22 23 5 14 5 14 -179.9833 0.0075 -0.0065 179.9843 0.0 -179.9962 179.951 -0.0452 0.0095 179.9831 -179.9424 0.0312 60.6555 179.9295 -60.7888 -119.393 -0.119 119.1627 -0.0095 -179.9928 179.9867 0.0034 179.9743 -60.729 60.6747 -0.0219 119.2748 -119.3215 179.9907 0.0 0.0268 -179.964 -0.0095 -179.9831 179.9554 -0.0181 -63.7462 63.7168 179.9878 116.2893 -116.2477 0.0234 -179.9814 0.0015 0.0095 179.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4465 NPrTT= 22863 LenC2= 4240 LenP2D= 14915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.34D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00833 0.00851 0.00852 0.01398 0.01561 0.01610 0.01669 0.01937 0.02155 0.02156 0.02157 0.02157 0.02157 0.06229 0.07154 0.07187 0.07212 0.07254 0.07268 0.09702 0.14803 0.15717 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16009 0.16015 0.16093 0.22715 0.23344 0.24244 0.24974 0.25000 0.25000 0.25092 0.29881 0.32502 0.33055 0.33235 0.33815 0.34154 0.34171 0.34243 0.34250 0.34256 0.34260 0.34269 0.34355 0.35045 0.35177 0.40630 0.41512 0.43366 0.44281 0.45397 0.46500 0.49593 0.54201 0.75748 0.81608 RFO step: Lambda=-3.97080569D-07. 1 2 0.00025395 0.00000004 0.00000024 0.00000024 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 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 2.44758 2.44501 2.80226 2.70424 2.67242 2.86335 2.65709 2.86581 2.69516 2.68154 2.86488 2.67698 2.07207 2.06615 2.09173 2.08312 2.09176 2.08311 2.09170 2.09169 2.08552 2.08552 2.08504 2.14154 2.06235 2.07929 2.07764 2.10727 2.09827 2.06506 2.11569 2.10244 2.01443 2.19662 2.07213 2.13223 2.02380 2.12716 2.16335 2.06602 2.05381 2.11873 2.10781 2.05664 1.94350 1.94636 1.94342 1.88421 1.85848 1.88416 1.94146 1.94670 1.94672 1.88154 1.88156 1.86217 1.94959 1.94958 1.91783 1.84043 1.90211 1.90210 3.14137 -0.00023 0.00009 -3.14151 -0.00001 3.14159 3.14150 -0.00009 0.00002 -3.14158 -3.14149 0.00010 1.03465 3.14062 -1.03671 -2.10702 -0.00105 2.10480 -0.00001 3.14159 3.14158 0.00000 3.14120 -1.04059 1.03976 -0.00040 2.10100 -2.10183 -3.14159 0.00001 0.00000 3.14159 -0.00002 3.14158 3.14158 -0.00001 -1.02830 1.02839 -3.14155 2.11329 -2.11321 0.00003 -3.14158 0.00000 0.00001 -3.14159 -0.00032 -0.00003 -0.00016 0.00007 -0.00006 -0.00001 -0.00006 -0.00004 -0.00016 0.00011 -0.00009 0.00005 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00018 -0.00007 -0.00011 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00000 0.00006 -0.00004 0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00005 -0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 -0.00004 -0.00002 -0.00006 -0.00003 -0.00003 -0.00004 -0.00006 0.00002 -0.00009 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00008 -0.00012 0.00009 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00007 -0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00005 0.00001 -0.00010 0.00000 0.00000 0.00010 0.00010 -0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00001 -0.00033 0.00020 -0.00009 0.00001 -0.00013 -0.00010 -0.00030 0.00028 -0.00025 0.00014 -0.00004 0.00006 0.00002 0.00006 0.00001 0.00005 0.00001 0.00001 0.00007 0.00007 0.00002 0.00070 -0.00030 -0.00039 0.00013 -0.00013 0.00000 -0.00006 0.00005 0.00001 -0.00005 0.00007 -0.00001 -0.00015 -0.00006 0.00021 -0.00013 0.00011 0.00001 -0.00010 0.00025 -0.00015 0.00004 0.00007 0.00005 -0.00011 0.00004 -0.00010 0.00008 0.00004 0.00004 -0.00009 -0.00009 0.00001 0.00012 0.00012 0.00032 -0.00030 -0.00015 -0.00015 0.00007 0.00007 -0.00007 -0.00007 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00019 0.00013 0.00008 0.00021 0.00015 0.00010 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00006 0.00002 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00006 -0.00037 0.00017 -0.00016 -0.00002 -0.00015 -0.00015 -0.00036 0.00030 -0.00034 0.00014 -0.00004 0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00008 0.00008 -0.00006 0.00057 -0.00022 -0.00036 0.00016 -0.00016 0.00000 -0.00007 0.00003 0.00004 -0.00005 0.00012 -0.00007 -0.00018 -0.00004 0.00023 -0.00015 0.00011 0.00004 -0.00012 0.00032 -0.00020 0.00005 0.00009 0.00006 -0.00012 0.00002 -0.00012 0.00009 0.00005 0.00005 -0.00011 -0.00011 0.00000 0.00017 0.00017 0.00033 -0.00040 -0.00015 -0.00015 0.00018 0.00018 -0.00017 -0.00017 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00020 0.00014 0.00009 0.00022 0.00016 0.00011 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00006 0.00002 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00015 0.00000 0.00014 -0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.44712 2.44495 2.80189 2.70442 2.67226 2.86333 2.65693 2.86567 2.69481 2.68184 2.86454 2.67713 2.07202 2.06618 2.09174 2.08315 2.09176 2.08313 2.09170 2.09169 2.08560 2.08560 2.08498 2.14212 2.06213 2.07894 2.07780 2.10712 2.09827 2.06499 2.11572 2.10247 2.01438 2.19674 2.07207 2.13205 2.02375 2.12739 2.16320 2.06613 2.05385 2.11862 2.10813 2.05644 1.94355 1.94645 1.94348 1.88408 1.85851 1.88405 1.94155 1.94676 1.94677 1.88144 1.88145 1.86217 1.94976 1.94975 1.91815 1.84003 1.90196 1.90195 3.14155 -0.00005 -0.00008 3.14151 -0.00001 3.14158 3.14152 -0.00008 0.00002 -3.14158 -3.14151 0.00008 1.03486 3.14076 -1.03661 -2.10680 -0.00090 2.10491 0.00000 3.14159 -3.14159 0.00000 3.14122 -1.04060 1.03983 -0.00038 2.10099 -2.10177 -3.14159 0.00001 0.00000 -3.14159 -0.00002 3.14158 3.14158 -0.00001 -1.02816 1.02824 -3.14156 2.11342 -2.11336 0.00003 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000049 0.001214 0.000254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.223402e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 3 3 7 5 8 10 9 11 7 8 12 9 13 14 15 16 17 18 19 20 21 22 23 1.2952 1.2938 1.4829 1.431 1.4142 1.5152 1.4061 1.5165 1.4262 1.419 1.516 1.4166 1.0965 1.0934 1.1069 1.1023 1.1069 1.1023 1.1069 1.1069 1.1036 1.1036 1.1034 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 1 1 2 5 5 8 4 4 9 7 7 8 3 3 6 4 4 6 5 5 7 4 4 4 15 15 16 5 5 5 18 18 19 6 6 6 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 7 7 8 10 10 9 11 11 8 12 12 6 9 9 6 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 122.7014 118.1639 119.1347 119.04 120.7379 120.222 118.3191 121.2201 120.4609 115.4183 125.8571 118.7246 122.1677 115.9551 121.8772 123.9509 118.3743 117.6748 121.3945 120.7685 117.837 111.3542 111.5185 111.3497 107.9572 106.4833 107.9545 111.2375 111.538 111.5387 107.8044 107.8054 106.6943 111.7032 111.7028 109.8835 105.4491 108.9828 108.9825 -DE/DX = 0.0002|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 8 8 10 10 5 5 10 10 5 5 5 8 8 8 4 4 11 11 4 4 4 9 9 9 8 8 12 12 7 7 12 12 7 7 7 8 8 8 3 3 6 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 6 9 6 9 9 11 9 11 6 13 6 13 15 16 17 15 16 17 7 14 7 14 18 19 20 18 19 20 3 9 3 9 4 13 4 13 21 22 23 21 22 23 5 14 5 179.9871 -0.013 0.005 180.0049 -0.0003 179.9997 179.9949 -0.005 0.0012 -179.9992 -179.9941 0.0056 59.2813 179.9444 -59.3991 -120.7235 -0.0604 120.5961 -0.0004 180.0 -180.0005 -0.0001 179.9773 -59.6214 59.574 -0.0227 120.3787 -120.4259 -179.9998 0.0004 -0.0002 -180.0001 -0.0012 179.9992 179.9993 -0.0004 -58.9171 58.9222 -179.9978 121.0825 -121.0783 0.0018 -179.9995 0.0001 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,8,9,4,5,6,7,3,1,2/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;s4;;s3s6;s4s6;s5s7;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195211 0.000000 1.253695 1.253589 0.000000 4.930772 4.951194 4.211864 0.000000 4.102584 4.720777 3.708629 1.394955 0.000000 3.577473 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3.910378 5.057334 5.932615 0.000000 5.776515 4.968448 4.693241 2.162411 3.438978 2.158980 3.399689 1.096491 3.880953 2.719864 4.727892 2.680948 0.000000 2.303569 3.892764 2.602101 3.439275 2.178388 3.453649 2.156080 3.877168 1.093357 4.734118 2.758820 4.774068 4.973658 0.000000 6.861034 7.151015 6.305685 2.177741 2.881153 4.532735 4.859525 3.280340 4.199934 1.106898 2.950497 5.752126 3.497201 4.986639 0.000000 7.123839 6.911742 6.308361 2.176320 3.480646 4.057685 4.837621 2.638715 4.612212 1.102340 4.083215 4.974150 2.350743 5.598354 1.786827 0.000000 6.861256 7.150585 6.305523 2.177695 2.881868 4.532066 4.859352 3.279568 4.200327 1.106913 2.952097 5.751124 3.496015 4.987290 1.773632 1.786810 0.000000 4.677472 6.185277 4.923057 3.482935 2.173959 4.918748 4.050370 4.625976 2.635103 4.081908 1.102336 6.421802 5.593739 2.392972 4.014807 5.165311 4.016156 0.000000 5.756127 6.827745 5.682566 2.895427 2.181173 4.937522 4.504567 4.223600 3.276880 2.960405 1.106878 6.418449 4.981290 3.532777 2.510259 4.024055 3.076090 1.785075 0.000000 5.756664 6.828057 5.682898 2.895127 2.181179 4.937534 4.504772 4.223411 3.277156 2.959711 1.106873 6.418449 4.980997 3.533229 3.073262 4.023841 2.511147 1.785083 1.776020 0.000000 4.353865 2.509469 3.104596 4.528417 4.952100 2.180302 2.962930 3.272496 4.296750 5.759239 6.445019 1.103607 3.462459 5.044756 6.308930 5.706155 6.550211 6.847539 6.845497 7.069710 0.000000 4.354025 2.509613 3.104652 4.528387 4.952090 2.180298 2.962954 3.272469 4.296764 5.759159 6.445006 1.103608 3.462421 5.044782 6.550924 5.706377 6.307696 6.847434 7.069700 6.845582 1.756355 0.000000 5.461808 3.834171 4.177568 3.995688 4.861646 2.157207 3.499492 2.581562 4.639889 4.927647 6.348110 1.103353 2.263094 5.602661 5.655232 4.606322 5.653996 6.983372 6.742329 6.742227 1.796528 1.796526 0.000000 1.5672973 0.6757161 0.4763635 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= 140 140 140 141 141 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 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= 4465 NPrTT= 22863 LenC2= 4223 LenP2D= 14785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.78D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.587052327176 -553.723460409059 -0.136408081883 -553.920770412943 -0.197310003884 -553.944136608505 -0.023366195562 -553.950538207266 -0.006401598760 -553.958006147676 -0.007467940410 -553.961688343869 -0.003682196193 -553.961813977615 -0.000125633746 -553.961822069552 -0.000008091937 -553.961866044494 -0.000043974942 -553.961866159875 -0.000000115381 -553.961866212879 -0.000000053004 -553.961866216247 -0.000000003368 -553.961866325752 -0.000000109505 -553.961866327357 -0.000000001604 -553.961866327474 -0.000000000118 -553.961866327495 -0.000000000021 -553.961866327490 0.000000000005 -553.961866327 18 5.523040591675e+02 -2.679548379245e+03 8.797310988281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26597855e+00 6.27835841e-01 -3.40195124e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007664437 -0.054356237 0.000005702 0.041487787 0.031417605 0.000009856 -0.007575777 -0.000225027 -0.000038490 -0.012459049 0.018555882 -0.000042300 0.005443989 -0.020244477 0.000009529 0.016306510 0.025538464 -0.000028988 -0.023013917 -0.002623472 0.000030362 0.000349251 -0.004382635 0.000001113 -0.004035134 -0.011120501 -0.000000892 -0.003878962 0.005227989 0.000107921 -0.001337885 -0.006555789 -0.000016411 -0.008751242 0.025602700 0.000076516 0.000251517 0.004482685 0.000004559 0.005115621 -0.002269766 0.000004853 -0.006800889 -0.004369092 0.003284703 0.000333013 0.004783496 -0.000002131 -0.006812901 -0.004377651 -0.003368222 0.002703157 -0.003836722 -0.000000970 -0.007938535 -0.000215188 0.003419678 -0.007924615 -0.000206715 -0.003401401 0.009535195 -0.002853640 -0.002031748 0.009564367 -0.002859167 0.001977917 -0.008225937 0.004887257 -0.000001155 0.054356237 0.011946933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -553.979762524706 -553.979897611498 -0.000135086792 -553.979888589455 0.000009022043 -553.979901543313 -0.000012953858 -553.979902084984 -0.000000541670 -553.979903493141 -0.000001408157 -553.979903559486 -0.000000066345 -553.979903566232 -0.000000006746 -553.979903566272 -0.000000000040 -553.979903566303 -0.000000000031 -553.979903566291 0.000000000013 -553.979903566 11 5.513406618555e+02 -2.647741258992e+03 8.644701587930e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 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 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 -18.789818 -18.788398 -14.201727 -9.967981 -9.947218 -9.940152 -9.935179 -9.925450 -9.922147 -9.911091 -9.907655 -9.898820 -1.098447 -0.941413 -0.815025 -0.752737 -0.725627 -0.684599 -0.659223 -0.623540 -0.589536 -0.560336 -0.514927 -0.474274 -0.460203 -0.459303 -0.428322 -0.422933 -0.404695 -0.403256 -0.375740 -0.374815 -0.371193 -0.369726 -0.360080 -0.341224 -0.326825 -0.319291 -0.317169 -0.258523 -0.246581 -0.244059 -0.232209 -0.226091 -0.127754 -0.052556 -0.041245 0.059661 0.068527 0.078780 0.098235 0.101539 0.105399 0.119000 0.128921 0.134976 0.138263 0.153668 0.155767 0.157555 0.167452 0.169029 0.192007 0.198309 0.211074 0.214920 0.224374 0.240421 0.248632 0.254599 0.267827 0.277946 0.289906 0.296804 0.310311 0.328802 0.354378 0.359150 0.359543 0.366642 0.372008 0.382926 0.384198 0.397923 0.404942 0.418154 0.423658 0.446617 0.470862 0.471210 0.497783 0.521354 0.541272 0.567666 0.576021 0.586415 0.610123 0.617380 0.680267 0.685050 0.709959 0.719733 0.735887 0.748785 0.809193 0.848787 0.865014 0.881965 0.904806 0.925129 0.987541 0.988356 0.993786 1.016167 1.056607 1.075469 1.083230 1.092431 1.118951 1.136375 1.157666 1.180279 1.188333 1.294536 1.320602 1.348398 1.395990 1.406883 1.581685 1.756749 22.275944 22.521304 22.595877 22.600808 22.626884 22.638382 22.668709 22.697397 22.785241 31.353244 41.464092 41.565478 29.116687 29.116825 22.047053 15.954107 15.955808 15.955307 15.955122 15.952935 15.953656 15.955656 15.955804 15.955617 2.490850 2.817563 1.546128 1.672547 1.601049 1.624889 1.445504 1.646797 1.754376 1.406430 1.990266 1.956608 1.423325 1.678500 1.795461 1.956690 0.898507 1.273286 0.982999 1.335419 0.996988 1.140747 1.134852 1.257191 1.488595 1.089562 1.438931 2.428132 2.368580 1.302846 1.260542 2.591597 2.449593 1.446264 1.771432 2.216844 1.379479 1.775292 1.373496 1.303508 1.463837 1.236981 0.967619 1.197473 1.092024 1.262184 1.268218 1.599202 0.797656 2.023253 0.976654 2.229574 1.298205 1.997091 1.263592 1.722408 1.335238 1.024455 1.769831 1.590527 1.471123 1.350142 2.280056 1.759949 1.997030 1.464848 1.849513 2.530839 1.937443 2.403028 1.773645 1.912130 1.486589 1.467164 1.782199 2.425530 2.146013 1.613794 2.457240 1.598808 2.279969 1.975925 3.100207 2.352057 3.191238 2.603658 2.328721 2.650210 2.446487 2.244296 2.122046 2.289957 2.352738 3.118165 2.666858 2.873331 2.614030 2.843750 2.940282 2.520173 2.815401 3.004764 2.800994 2.779837 2.929129 2.536917 2.919408 2.553381 2.715388 2.800380 2.586087 2.704459 2.961374 2.669330 3.286837 3.433358 4.857191 5.358043 57.412186 57.416932 57.409361 57.397479 57.402100 57.391526 57.388486 57.394084 57.385335 80.066763 105.851265 105.838546 5.513406618555D+02 PT735.300S Sat Jun 3 14:29:19 2017 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 O O N C C C C C C C C C H H H H H H H H H H H -0.208557 -0.195146 0.025012 0.367781 0.393330 0.384553 0.216684 -0.640174 -0.605119 -0.814169 -0.809881 -0.791486 0.259873 0.292494 0.233859 0.239638 0.234006 0.242137 0.229807 0.229744 0.251832 0.251837 0.211946 0.00000 -9.94015 -9.93518 -9.92545 -9.92215 -9.91109 -9.90766 -9.89882 -1.09845 -0.94141 -0.81503 -0.75274 -0.72563 -0.68460 -0.65922 -0.62354 -0.58954 -0.56034 -0.51493 -0.47427 -0.46020 -0.45930 -0.42832 -0.42293 -0.40469 -0.40326 -0.37574 -0.37482 -0.37119 -0.36973 -0.36008 -0.34122 -0.32682 -0.31929 -0.31717 -0.25852 -0.24658 -0.24406 -0.23221 -0.22609 -0.12775 -0.05256 -0.04125 0.05966 0.06853 0.07878 0.09823 0.10154 0.10540 0.11900 0.12892 0.13498 0.13826 0.15367 0.15577 0.15756 0.16745 0.16903 0.19201 0.19831 0.21107 0.21492 0.22437 0.24042 0.24863 0.25460 0.26783 0.27795 0.28991 0.29680 0.31031 0.32880 0.35438 0.35915 0.35954 0.36664 0.37201 0.38293 0.38420 0.39792 0.40494 0.41815 0.42366 0.44662 0.47086 0.47121 0.49778 0.52135 0.54127 0.56767 0.57602 0.58642 0.61012 0.61738 0.68027 0.68505 0.70996 0.71973 0.73589 0.74878 0.80919 0.84879 0.86501 0.88196 0.90481 0.92513 0.98754 0.98836 0.99379 1.01617 1.05661 1.07547 1.08323 1.09243 1.11895 1.13638 1.15767 1.18028 1.18833 1.29454 1.32060 1.34840 1.39599 1.40688 1.58168 1.75675 22.27594 22.52130 22.59588 22.60081 22.62688 22.63838 22.66871 22.69740 22.78524 31.35324 41.46409 41.56548 1 2 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-0.02508 0.02944 0.02616 -0.02654 0.08311 -0.09640 -0.02724 -0.04032 0.01131 0.01316 -0.01705 0.00895 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13275 0.85884 0.98968 0.92956 1.35778 0.88327 1.04797 0.44761 0.19297 0.37806 1.13275 0.85884 0.98933 0.93367 1.10570 1.14424 1.04075 0.31309 0.31204 0.38024 1.15968 0.83045 0.89448 0.65301 0.99728 0.94659 0.95967 0.16770 0.05680 0.31653 1.17444 0.81388 0.76035 0.41475 0.90883 0.91858 0.73561 -0.07039 -0.20564 0.19915 1.17439 0.81393 0.75411 0.41773 0.91254 0.90378 0.76485 -0.11292 -0.22384 0.21071 1.17444 0.81391 0.76164 0.38960 0.92589 0.90050 0.73797 -0.06472 -0.22154 0.18632 1.17437 0.81387 0.75900 0.42478 0.77965 0.93652 0.85921 -0.04084 -0.14911 0.22787 1.17438 0.81395 0.75115 0.56349 0.90791 0.93481 0.77504 0.17285 0.25060 0.26084 1.17436 0.81393 0.75307 0.57732 0.92001 0.95274 0.74903 0.19118 0.22887 0.22954 1.17418 0.81430 0.72270 0.73830 0.87852 0.93378 0.92385 0.15615 0.24330 0.22441 1.17418 0.81431 0.72255 0.73560 0.91114 0.90026 0.92351 0.20544 0.19894 0.22139 1.17419 0.81429 0.72620 0.71978 0.92089 0.87483 0.93727 0.17839 0.18598 0.24513 0.51638 0.24039 0.50741 0.20249 0.50644 0.26051 0.51156 0.25156 0.50643 0.26047 0.51112 0.24721 0.50734 0.26349 0.50735 0.26352 0.50418 0.24281 0.50418 0.24281 0.51329 0.27471 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 O O N C C C C C C C C C H H H H H H H H H H H -0.218485 -0.210651 0.017805 0.350443 0.384719 0.395998 0.214677 -0.605017 -0.590060 -0.809503 -0.807327 -0.776948 0.243233 0.290100 0.233047 0.236881 0.233103 0.241669 0.229165 0.229133 0.253012 0.253006 0.211999 0.00000 -2.28899096e+00 7.26453296e-01 -4.07019338e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8180 1.8465 -0.0010 6.1040 -76.9615 -67.5678 -71.6570 6.0302 0.0000 0.0002 -4.8994 4.4943 0.4051 6.0302 0.0000 0.0002 -54.4990 9.9232 0.0353 -8.4532 12.0745 0.0019 10.5293 -2.9249 0.0101 0.0048 -2069.7305 -901.6186 -91.4849 11.3367 -0.0741 -0.4676 0.0392 -0.0663 0.0283 -497.2290 -323.1748 -177.8106 0.0079 -0.0355 -3.1458 0 -553.9799036 6.853E-9 8.095E-5 -3.6425729,3.3414082,0.3011647,4.4832698,0.000022,0.0001779 C01 [X(C9H11N1O2)] -2.288991 0.7264533 -0.000407 @ -0.000154769 0.000290962 -0.000014497 -0.000102931 0.000060879 -0.000014230 0.000102232 -0.000302674 0.000040768 0.000068614 0.000099750 -0.000000586 0.000020739 -0.000097575 -0.000000685 0.000247811 -0.000118714 -0.000001339 0.000087680 0.000133720 -0.000009508 -0.000178699 0.000038045 0.000002706 -0.000115533 -0.000045469 -0.000002519 0.000023284 -0.000044786 -0.000002256 0.000030609 0.000065107 0.000000448 -0.000143336 -0.000125102 -0.000000789 0.000012997 -0.000010756 0.000000056 0.000029546 -0.000012472 0.000000060 0.000000135 0.000015549 0.000006474 -0.000012947 0.000019580 -0.000000697 -0.000000219 0.000013989 -0.000003506 -0.000008956 -0.000017950 0.000000078 0.000001488 -0.000005457 0.000003222 0.000001742 -0.000005675 -0.000003575 0.000027838 0.000013786 0.000007600 0.000028244 0.000014021 -0.000007098 0.000034430 0.000021241 -0.000000129 154.10179999999997 AuxInfo=1/0/N:10,11,12,8,9,4,5,6,7,3,1,2/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;s4;;s3s6;s4s6;s5s7;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000069130 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,12,8,9,4,5,6,7,3,1,2/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;s4;;s3s6;s4s6;s5s7;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12676.inp" -scrdir="/scratch/" chk=000069130-Freq.chk nprocshared=8 mem=31GB #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 000069130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000317 0.000085 0.002107 0.000613 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.639868e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 677.9505293664 142 332 142 44 44 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,8,9,4,5,6,7,3,1,2/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;s4;;s3s6;s4s6;s5s7;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272076 0.000000 1.295206 1.293846 0.000000 4.995477 5.108658 4.303326 0.000000 4.122493 4.849240 3.774659 1.431024 0.000000 3.696099 2.873172 2.546574 2.500992 2.902268 0.000000 2.385288 2.396085 1.482890 2.823319 2.461503 1.426219 0.000000 4.788891 4.282251 3.796746 1.414182 2.452032 1.419011 2.405210 0.000000 2.717421 3.639620 2.458556 2.435957 1.406070 2.484911 1.416600 2.784511 0.000000 6.477600 6.597119 5.818542 1.515219 2.561294 3.872871 4.338247 2.540268 3.834513 0.000000 5.030020 6.171668 4.990814 2.568540 1.516523 4.418712 3.849266 3.853337 2.537488 2.991531 0.000000 4.396257 2.740731 3.103862 3.858907 4.416148 1.516030 2.620214 2.525813 3.910378 5.057334 5.932614 0.000000 5.776515 4.968449 4.693241 2.162411 3.438978 2.158980 3.399689 1.096491 3.880953 2.719864 4.727891 2.680948 0.000000 2.303568 3.892764 2.602100 3.439274 2.178387 3.453649 2.156080 3.877167 1.093357 4.734118 2.758819 4.774068 4.973658 0.000000 6.861034 7.151015 6.305685 2.177740 2.881153 4.532735 4.859525 3.280340 4.199934 1.106897 2.950496 5.752126 3.497201 4.986638 0.000000 7.123839 6.911742 6.308360 2.176320 3.480646 4.057684 4.837622 2.638715 4.612212 1.102340 4.083215 4.974150 2.350743 5.598354 1.786828 0.000000 6.861256 7.150585 6.305523 2.177695 2.881868 4.532065 4.859353 3.279568 4.200327 1.106914 2.952097 5.751124 3.496015 4.987289 1.773632 1.786811 0.000000 4.677471 6.185277 4.923057 3.482935 2.173959 4.918748 4.050370 4.625976 2.635103 4.081908 1.102337 6.421802 5.593740 2.392971 4.014807 5.165312 4.016157 0.000000 5.756126 6.827745 5.682565 2.895426 2.181172 4.937522 4.504568 4.223600 3.276880 2.960404 1.106878 6.418449 4.981290 3.532777 2.510258 4.024055 3.076090 1.785075 0.000000 5.756663 6.828056 5.682897 2.895126 2.181178 4.937533 4.504772 4.223410 3.277155 2.959710 1.106873 6.418449 4.980997 3.533229 3.073261 4.023841 2.511147 1.785083 1.776019 0.000000 4.353865 2.509470 3.104596 4.528417 4.952100 2.180302 2.962929 3.272497 4.296750 5.759239 6.445018 1.103607 3.462459 5.044756 6.308930 5.706154 6.550211 6.847539 6.845497 7.069710 0.000000 4.354025 2.509613 3.104652 4.528388 4.952090 2.180298 2.962954 3.272469 4.296764 5.759160 6.445006 1.103608 3.462422 5.044781 6.550925 5.706377 6.307696 6.847434 7.069700 6.845582 1.756355 0.000000 5.461808 3.834172 4.177568 3.995689 4.861647 2.157207 3.499492 2.581563 4.639889 4.927648 6.348109 1.103353 2.263095 5.602661 5.655232 4.606322 5.653996 6.983372 6.742329 6.742227 1.796528 1.796526 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,8,9,4,5,6,7,3,1,2/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;s4;;s3s6;s4s6;s5s7;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5672973 0.6757161 0.4763635 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= 4465 NPrTT= 22863 LenC2= 4223 LenP2D= 14785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.78D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.600371459726 -553.733730765142 -0.133359305416 -553.924538634853 -0.190807869712 -553.508314370962 0.416224263891 -553.923599071494 -0.415284700532 -553.759445557180 0.164153514314 -553.970577173354 -0.211131616173 -553.974910488353 -0.004333314999 -553.979833673693 -0.004923185340 -553.979872791944 -0.000039118251 -553.979873287690 -0.000000495746 -553.979895445121 -0.000022157431 -553.979895387239 0.000000057883 -553.979895088701 0.000000298537 -553.979895634260 -0.000000545559 -553.979895676527 -0.000000042267 -553.979895677506 -0.000000000979 -553.979895677571 -0.000000000064 -553.979895677571 -0.000000000001 -553.979895677583 -0.000000000012 -553.979895678 20 5.513406645413e+02 -2.647741227614e+03 8.644701380282e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 4160749568 MDV= 4109121476 LenX= 4109121476 LenY= 4109100871 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= 10153 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= 4160749192 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 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= 5.99D-15 1.39D-09 XBig12= 4.50D+02 1.31D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 3.42D+02 4.42D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 1.27D+00 1.10D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 5.98D-04 3.15D-03. 45 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 6.96D-08 3.61D-05. 10 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 6.55D-12 3.34D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 2.11D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.239 -1.444 130.364 0.010 0.007 58.168 329.131 -6.530 305.618 0.020 0.023 91.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT592.800S Sat Jun 3 14:30:35 2017 -18.78982 -18.78840 -14.20173 -9.96798 -9.94722 -9.94015 -9.93518 -9.92545 -9.92215 -9.91109 -9.90766 -9.89882 -1.09845 -0.94141 -0.81503 -0.75274 -0.72563 -0.68460 -0.65922 -0.62354 -0.58954 -0.56034 -0.51493 -0.47427 -0.46020 -0.45930 -0.42832 -0.42293 -0.40470 -0.40326 -0.37574 -0.37481 -0.37119 -0.36973 -0.36008 -0.34122 -0.32682 -0.31929 -0.31717 -0.25852 -0.24658 -0.24406 -0.23221 -0.22609 -0.12776 -0.05256 -0.04125 0.05966 0.06853 0.07878 0.09823 0.10154 0.10540 0.11900 0.12892 0.13498 0.13826 0.15366 0.15576 0.15755 0.16745 0.16903 0.19201 0.19831 0.21107 0.21492 0.22437 0.24041 0.24862 0.25459 0.26783 0.27794 0.28990 0.29680 0.31031 0.32880 0.35438 0.35914 0.35954 0.36664 0.37200 0.38293 0.38419 0.39791 0.40493 0.41815 0.42365 0.44662 0.47086 0.47121 0.49778 0.52135 0.54128 0.56766 0.57602 0.58642 0.61013 0.61738 0.68027 0.68505 0.70996 0.71973 0.73589 0.74878 0.80920 0.84879 0.86501 0.88197 0.90479 0.92513 0.98754 0.98836 0.99379 1.01617 1.05660 1.07547 1.08323 1.09243 1.11894 1.13637 1.15766 1.18028 1.18833 1.29453 1.32060 1.34840 1.39599 1.40688 1.58168 1.75675 22.27594 22.52130 22.59588 22.60081 22.62688 22.63838 22.66871 22.69740 22.78524 31.35324 41.46409 41.56548 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 O O N C C C C C C C C C H H H H H H H H H H H -0.218484 -0.210644 0.017811 0.350461 0.384735 0.396027 0.214626 -0.604942 -0.590100 -0.809516 -0.807353 -0.776974 0.243225 0.290102 0.233048 0.236885 0.233104 0.241672 0.229162 0.229131 0.253015 0.253009 0.212002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.218484 -0.210644 0.017811 0.350461 0.384735 0.396027 0.214626 -0.361717 -0.299998 -0.106480 -0.107388 -0.058948 0.00000 2.26865823e+00 7.87666666e-01 4.07046500e-04 1.64239463e+02 -1.44395436e+00 1.30364065e+02 9.64577231e-03 7.38215399e-03 5.81675497e+01 -0.0007 -0.0007 0.0003 5.3595 17.2260 17.2543 26.0589 86.9040 117.2796 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 25.8678 86.8796 117.2660 138.3888 178.1330 216.9687 229.3474 249.0044 289.8160 319.1879 340.6011 353.7485 402.1183 446.3708 469.8428 564.0966 568.2493 598.9218 689.8070 713.0029 726.8892 745.2138 802.1201 886.1421 925.5900 989.6182 997.0159 1020.6644 1032.4692 1035.0936 1042.1404 1054.4738 1158.5247 1196.8948 1204.9386 1265.1875 1276.3310 1340.6392 1371.3330 1395.6329 1398.9188 1407.8431 1410.5562 1454.7346 1461.9232 1463.0783 1473.7698 1475.9110 1479.9299 1496.7608 1567.6317 1626.3228 2973.7972 2975.3136 2995.1420 3045.4636 3049.2575 3081.1695 3091.2358 3093.4949 3095.0493 3126.8751 3170.5079 8.9702 3.5798 1.0390 2.0635 1.2791 5.6003 1.2915 2.0122 2.5448 3.3536 3.7558 5.5781 5.4545 2.8915 5.0571 3.4170 4.0827 5.1434 4.2842 6.0054 4.3266 7.6723 4.0807 1.2770 1.3479 1.6066 1.6649 2.9435 1.4660 1.4472 1.5588 1.6585 3.1557 2.1106 9.1983 5.0478 1.2604 6.6703 4.3992 1.2398 2.4248 1.2759 1.6147 1.0458 1.0464 1.1292 1.2266 1.0450 1.1760 2.7255 6.5784 6.8332 1.0379 1.0387 1.0363 1.0967 1.0966 1.0960 1.0987 1.0980 1.1012 1.0913 1.0914 0.0035 0.0159 0.0084 0.0233 0.0239 0.1553 0.0400 0.0735 0.1259 0.2013 0.2567 0.4113 0.5197 0.3394 0.6577 0.6406 0.7767 1.0870 1.2011 1.7988 1.3469 2.5104 1.5469 0.5908 0.6804 0.9270 0.9751 1.8067 0.9208 0.9136 0.9975 1.0865 2.4955 1.7815 7.8684 4.7606 1.2098 7.0635 4.8743 1.4228 2.7958 1.4899 1.8929 1.3040 1.3176 1.4241 1.5697 1.3412 1.5175 3.5974 9.5248 10.6485 5.4077 5.4175 5.4774 5.9931 6.0072 6.1303 6.1856 6.1911 6.2153 6.2867 6.4637 0.0005 0.9101 0.2099 2.0919 0.1839 1.8469 1.7604 0.7632 0.1504 1.8881 2.2769 0.2636 0.0126 5.6311 0.1904 1.5246 4.0755 2.1272 3.0587 7.7451 2.4783 10.5003 7.7562 7.1124 10.3356 2.4306 6.1959 15.1772 9.7225 4.2181 19.7899 0.4397 4.6542 76.9472 257.6045 16.7409 2.2800 78.6561 82.5131 5.0654 7.0313 14.4178 16.9247 11.3888 0.4521 2.4943 27.1762 34.8860 7.4619 50.4394 30.1004 21.3745 43.5350 6.7287 14.9721 35.1815 0.0133 7.8034 29.4168 2.1629 26.0644 18.8328 2.7237 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.46 0.00 0.00 -0.52 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 -0.07 -0.02 0.05 -0.03 0.00 0.00 0.07 0.02 -0.05 -0.03 0.00 0.00 -0.18 -0.02 0.05 -0.16 0.02 -0.05 -0.16 0.14 0.19 0.04 -0.14 -0.19 0.04 0.00 0.00 0.46 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.28 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 0.05 0.00 0.00 -0.14 0.16 -0.02 0.38 0.00 0.00 0.28 -0.16 0.02 0.38 0.00 0.00 -0.25 -0.02 0.07 -0.20 0.02 -0.07 -0.20 0.00 -0.10 -0.19 0.00 0.10 -0.19 0.00 0.00 -0.31 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 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