Gaussian 09 GINC-KIMIK2027 CBGUSER 000260448 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.06281919999992 0 1 AuxInfo=1/0/N:13,12,14,16,15,4,5,6,1,2,3,10,11,9,7,8/E:(6,7,8)(9,10,11)/CRV:3.3,13.2,15.1,16.1/rA:21FFFFFFO1O1NNN2CCC3CCHHHHH/rB:;;;;;;;;;s8s9;s9;s10;s7s9s10;s1s2s3s12;s4s5s6s13;s12;s12;s13;s13;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31296.inp" -scrdir="/scratch/" chk=000260448.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 000260448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 19 19 19 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 14 11 11 12 14 13 14 21 15 17 18 16 19 20 1.3431 1.3401 1.3415 1.3422 1.3431 1.3384 1.214 1.1847 1.3593 1.4885 1.4689 1.4693 1.3943 1.0207 1.5362 1.1204 1.1255 1.5429 1.1277 1.1201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 13 13 14 8 9 9 9 15 15 17 10 10 10 16 16 19 7 7 9 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 14 14 14 21 21 9 15 17 18 17 18 18 16 19 20 19 20 20 9 10 10 2 3 12 3 12 12 5 6 13 6 13 13 123.8278 120.6324 115.4876 118.7608 117.6459 122.6539 119.0389 111.3953 109.4031 109.5728 110.0539 109.795 106.4971 111.8497 110.1446 109.2203 109.3591 109.8877 106.222 119.3332 124.195 116.4078 104.2267 104.0224 112.8154 104.1031 115.2859 115.0999 104.0068 104.4459 113.033 104.2413 114.4654 115.4092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 11 11 11 14 14 14 11 11 12 12 14 14 14 21 21 21 13 13 21 21 9 9 9 17 17 17 18 18 18 10 10 10 19 19 19 20 20 20 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 15 17 18 15 17 18 7 10 7 10 16 19 20 16 19 20 7 9 7 9 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -0.5534 176.7002 -89.5282 32.3732 148.7812 93.0897 -145.0089 -28.6009 -164.6122 12.6025 12.8605 -169.9248 -101.4649 20.3722 136.6689 67.7449 -170.4179 -54.1213 -8.5105 174.4253 -177.1506 5.7852 -177.3422 -57.7648 63.492 61.1341 -179.2885 -58.0317 -55.7806 63.7967 -174.9465 177.8911 -63.2672 57.7541 55.6037 174.4454 -64.5333 -60.6269 58.2148 179.2361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 5671 NPrTT= 30241 LenC2= 4932 LenP2D= 16630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.93D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00250 0.00331 0.00594 0.00836 0.00879 0.01032 0.01777 0.03054 0.04302 0.04831 0.05082 0.05413 0.05573 0.07975 0.08017 0.08460 0.08670 0.09078 0.09274 0.12641 0.12789 0.15687 0.21483 0.22014 0.22068 0.24041 0.24730 0.24912 0.24939 0.24996 0.25004 0.25285 0.25694 0.28139 0.29030 0.30742 0.30953 0.31177 0.31491 0.31724 0.32190 0.33234 0.36302 0.39075 0.43867 0.44372 0.46251 0.50788 0.54383 0.56539 0.56707 0.56865 0.56962 0.57483 0.91809 0.98072 RFO step: Lambda=-9.61550021D-08. 1 2 0.00083534 0.00000054 0.00000054 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.67020 2.66070 2.66591 2.66710 2.68347 2.65543 2.37383 2.39208 2.68235 2.77241 2.74891 2.75058 2.60126 1.93610 2.89825 2.08579 2.08079 2.89437 2.08349 2.08679 2.14587 2.03685 2.09455 2.10490 2.11160 2.06666 2.00558 1.96739 1.89355 1.89625 1.88372 1.88712 1.93638 1.95155 1.89720 1.94408 1.89577 1.87295 1.90118 2.09678 2.20252 1.98368 1.87426 1.87371 1.91312 1.86307 1.96897 1.96591 1.86811 1.87860 1.92943 1.86361 1.94163 1.97747 0.03002 3.05477 -1.62579 0.45936 2.56616 1.63635 -2.56168 -0.45488 -2.95956 0.16148 0.06883 -3.09332 -1.97211 0.12066 2.21552 1.17585 -3.01456 -0.91971 -0.03268 3.13094 3.10271 -0.01686 3.11301 -1.08263 1.02813 1.02217 3.10972 -1.06271 -1.07368 1.01387 3.12463 -3.09928 -1.02620 1.07359 1.09030 -3.11981 -1.02001 -0.96253 1.11055 -3.07285 0.00001 0.00009 0.00006 -0.00001 0.00007 0.00011 0.00000 -0.00004 0.00001 -0.00001 0.00005 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00010 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00008 0.00006 0.00005 0.00008 0.00008 0.00003 0.00002 0.00005 0.00004 0.00001 -0.00006 -0.00002 0.00003 0.00002 0.00002 0.00005 0.00002 0.00006 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00008 -0.00006 -0.00012 0.00002 0.00003 0.00001 -0.00003 -0.00010 0.00007 -0.00002 0.00003 -0.00007 0.00000 -0.00001 0.00007 -0.00007 0.00004 0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00008 -0.00030 -0.00026 -0.00026 -0.00015 -0.00002 -0.00002 0.00009 0.00019 -0.00023 -0.00003 -0.00045 -0.00002 -0.00002 0.00005 -0.00021 -0.00021 -0.00014 -0.00028 0.00017 -0.00010 0.00036 0.00018 0.00017 0.00021 0.00015 0.00014 0.00018 0.00013 0.00013 0.00016 0.00037 0.00034 0.00038 0.00035 0.00032 0.00036 0.00027 0.00024 0.00028 0.00001 0.00016 0.00011 -0.00002 0.00012 0.00018 0.00001 -0.00007 0.00006 -0.00006 0.00015 0.00008 0.00003 0.00000 -0.00009 0.00001 -0.00003 -0.00004 -0.00005 0.00002 -0.00005 0.00009 -0.00001 0.00006 0.00002 -0.00007 -0.00014 0.00000 -0.00007 -0.00008 0.00002 -0.00001 0.00015 0.00008 -0.00009 0.00018 -0.00010 -0.00006 -0.00001 -0.00002 -0.00008 0.00010 0.00003 -0.00002 0.00002 -0.00011 -0.00004 0.00012 0.00004 -0.00006 0.00016 -0.00014 0.00000 -0.00002 -0.00051 -0.00020 0.00046 0.00044 0.00053 0.00014 0.00011 0.00020 -0.00084 -0.00055 -0.00055 -0.00026 0.00008 -0.00005 -0.00001 -0.00052 -0.00065 -0.00062 -0.00033 -0.00065 0.00025 -0.00006 0.00144 0.00147 0.00138 0.00152 0.00155 0.00145 0.00134 0.00137 0.00128 -0.00029 -0.00013 -0.00033 -0.00016 0.00000 -0.00020 -0.00006 0.00010 -0.00010 0.00005 0.00023 0.00017 0.00003 0.00019 0.00026 0.00003 -0.00005 0.00011 -0.00002 0.00015 0.00003 0.00000 0.00003 -0.00007 0.00003 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00007 -0.00002 0.00004 0.00010 -0.00013 -0.00027 0.00002 -0.00004 -0.00007 -0.00001 -0.00011 0.00022 0.00006 -0.00006 0.00011 -0.00011 -0.00007 0.00006 -0.00009 -0.00004 0.00013 0.00002 -0.00006 0.00003 -0.00010 -0.00004 0.00015 0.00002 -0.00007 0.00016 -0.00012 0.00001 -0.00001 -0.00058 -0.00050 0.00021 0.00018 0.00038 0.00012 0.00009 0.00029 -0.00065 -0.00078 -0.00058 -0.00071 0.00006 -0.00007 0.00004 -0.00073 -0.00087 -0.00076 -0.00062 -0.00048 0.00016 0.00030 0.00162 0.00164 0.00158 0.00167 0.00169 0.00163 0.00147 0.00149 0.00144 0.00008 0.00021 0.00006 0.00018 0.00031 0.00016 0.00021 0.00034 0.00018 2.67025 2.66093 2.66608 2.66713 2.68366 2.65569 2.37387 2.39203 2.68246 2.77239 2.74906 2.75061 2.60127 1.93613 2.89818 2.08581 2.08082 2.89435 2.08350 2.08683 2.14584 2.03691 2.09453 2.10494 2.11170 2.06653 2.00532 1.96740 1.89351 1.89619 1.88371 1.88701 1.93660 1.95161 1.89715 1.94419 1.89567 1.87288 1.90124 2.09668 2.20248 1.98381 1.87429 1.87365 1.91315 1.86296 1.96893 1.96606 1.86813 1.87854 1.92959 1.86350 1.94164 1.97746 0.02944 3.05427 -1.62559 0.45954 2.56654 1.63647 -2.56159 -0.45459 -2.96021 0.16070 0.06825 -3.09403 -1.97204 0.12059 2.21555 1.17512 -3.01543 -0.92047 -0.03330 3.13046 3.10287 -0.01656 3.11462 -1.08099 1.02971 1.02383 3.11141 -1.06108 -1.07221 1.01536 3.12606 -3.09920 -1.02599 1.07365 1.09049 -3.11949 -1.01985 -0.96233 1.11088 -3.07267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000024 0.004288 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.315601e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 14 11 11 12 14 13 14 21 15 17 18 16 19 20 1.413 1.408 1.4107 1.4114 1.42 1.4052 1.2562 1.2658 1.4194 1.4671 1.4547 1.4555 1.3765 1.0245 1.5337 1.1038 1.1011 1.5316 1.1025 1.1043 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 13 13 14 8 9 9 9 15 15 17 10 10 10 16 16 19 7 7 9 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 14 14 14 21 21 9 15 17 18 17 18 18 16 19 20 19 20 20 9 10 10 2 3 12 3 12 12 5 6 13 6 13 13 122.9494 116.7028 120.0091 120.6021 120.986 118.4109 114.9115 112.7229 108.4923 108.6474 107.9292 108.1241 110.9462 111.8156 108.7017 111.3876 108.6199 107.3122 108.9295 120.1364 126.1952 113.6565 107.3872 107.3558 109.6139 106.746 112.8137 112.6385 107.035 107.6361 110.5479 106.7771 111.2474 113.3008 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 11 11 11 14 14 14 11 11 12 12 14 14 14 21 21 21 13 13 21 21 9 9 9 17 17 17 18 18 18 10 10 10 19 19 19 20 20 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 8 15 17 18 15 17 18 7 10 7 10 16 19 20 16 19 20 7 9 7 9 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 1.72 175.0257 -93.1512 26.3194 147.03 93.756 -146.7734 -26.0629 -169.5702 9.2521 3.9435 -177.2342 -112.9934 6.9135 126.9398 67.3714 -172.7217 -52.6955 -1.8724 179.3897 177.7721 -0.9658 178.3622 -62.0302 58.9075 58.5659 178.1736 -60.8888 -61.5174 58.0902 179.0279 -177.5754 -58.7968 61.5124 62.4697 -178.7517 -58.4425 -55.1491 63.6296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.06281919999992 AuxInfo=1/0/N:13,12,14,16,15,4,5,6,1,2,3,10,11,9,7,8/E:(6,7,8)(9,10,11)/CRV:3.3,13.2,15.1,16.1/rA:21FFFFFFO1O1NNN2CCC3CCHHHHH/rB:;;;;;;;;;s8s9;s9;s10;s7s9s10;s1s2s3s12;s4s5s6s13;s12;s12;s13;s13;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.117611 0.000000 2.115785 2.114587 0.000000 8.132035 6.159642 7.567141 0.000000 7.594221 5.618919 6.516617 2.116138 0.000000 6.217371 4.159653 5.617017 2.118774 2.116527 0.000000 4.417631 3.278592 4.545995 4.619305 4.698044 3.537994 0.000000 4.488955 4.312832 3.114162 7.500159 6.193272 6.127979 4.496824 0.000000 3.693381 2.937415 2.984441 5.844412 5.020847 4.442991 2.319216 2.194195 0.000000 5.709994 4.214980 4.920653 3.686442 2.975811 2.942614 2.306640 3.979077 2.433824 0.000000 4.552167 3.905888 3.303100 6.353536 5.140118 5.083188 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1.14412 -0.31858 -0.08204 -0.60482 0.23272 0.29873 0.53045 -0.61457 -0.01398 -0.55223 -0.44524 -0.14142 -0.15232 -0.10511 0.07518 0.12292 -0.10984 -0.18738 0.03506 0.10828 0.56114 -0.87154 -0.19617 -0.24811 0.35772 0.14896 0.19958 0.00910 0.11725 -0.25258 -0.00045 0.04867 0.02065 -0.01775 -0.01447 -0.02754 -0.00360 0.02665 -0.03452 0.01391 0.02488 0.00546 0.02591 -0.01184 -0.01654 0.02007 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13096 0.86128 1.03007 0.89210 1.24273 1.29571 1.40765 0.37470 0.41335 0.48302 1.13096 0.86128 1.03062 0.89034 1.26931 1.28301 1.39428 0.38435 0.40317 0.47568 1.13096 0.86128 1.03050 0.88911 1.38574 1.38720 1.17371 0.47705 0.46607 0.32516 1.13096 0.86128 1.02975 0.89218 1.17552 1.36105 1.41028 0.32955 0.45763 0.48527 1.13095 0.86129 1.02902 0.89243 1.40039 1.35368 1.19368 0.48970 0.44935 0.34047 1.13096 0.86128 1.03068 0.89050 1.33945 1.22288 1.38422 0.43373 0.35991 0.46858 1.13245 0.85922 0.97359 0.83785 1.29926 1.06479 1.04909 0.42763 0.27755 0.29317 1.13258 0.85894 0.98770 0.89760 1.08315 1.23243 1.04374 0.21035 0.38003 0.33725 1.15941 0.83071 0.84654 0.70915 0.95934 0.97443 1.09527 0.16516 0.12939 0.32235 1.15911 0.83126 0.81979 0.70618 0.92410 1.08670 1.11052 0.09562 0.30747 0.34873 1.16018 0.82984 0.94612 0.79334 1.09812 0.88300 0.81096 0.09896 0.15058 0.17706 1.17421 0.81430 0.72681 0.69583 0.86598 0.88056 0.92246 0.12904 0.15011 0.16218 1.17425 0.81431 0.72840 0.68514 0.80917 0.93354 0.91508 0.08170 0.19646 0.14120 1.17445 0.81446 0.79856 0.09475 0.84626 0.83308 0.82783 0.03891 0.08468 0.10415 1.17468 0.81394 0.83568 0.16864 0.73114 0.81327 0.82279 0.07505 0.07753 0.08082 1.17469 0.81391 0.83578 0.17899 0.75098 0.77973 0.83368 0.07837 0.07658 0.08035 0.49330 0.21962 0.48669 0.21131 0.48921 0.22233 0.50016 0.23041 0.48162 0.16514 1.1480 2.8455 -3.0828 4.3495 -93.1721 -95.6830 -90.3634 6.3112 1.7419 -3.0536 -0.0993 -2.6101 2.7094 6.3112 1.7419 -3.0536 -8.5287 -23.6078 13.4839 21.7909 17.5398 -37.6147 -3.7976 -2.6536 -1.2010 3.4760 -3622.7886 -875.2482 -475.2245 39.3793 -28.9867 40.7636 10.7214 -15.5913 20.0428 -751.2508 -637.9258 -214.4981 -17.9188 7.1182 -0.6743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.06281919999992 AuxInfo=1/0/N:13,12,14,16,15,4,5,6,1,2,3,10,11,9,7,8/E:(6,7,8)(9,10,11)/CRV:3.3,13.2,15.1,16.1/rA:21FFFFFFO1O1NNN2CCC3CCHHHHH/rB:;;;;;;;;;s8s9;s9;s10;s7s9s10;s1s2s3s12;s4s5s6s13;s12;s12;s13;s13;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273330 0.000000 2.275093 2.262124 0.000000 8.832875 6.820483 7.874684 0.000000 8.078973 6.216715 6.637283 2.276563 0.000000 6.958528 4.814819 5.914541 2.273380 2.267820 0.000000 4.568974 3.221928 4.557908 4.851190 4.847602 3.764622 0.000000 4.440713 4.462260 3.082360 7.480012 5.940732 6.197867 4.601163 0.000000 3.719252 2.978453 2.948611 5.937196 4.956588 4.583156 2.351353 2.265128 0.000000 5.839635 4.376577 4.872959 3.706124 2.901376 2.955738 2.348424 3.917895 2.370189 0.000000 4.614130 4.066101 3.299706 6.237343 4.809575 5.048740 3.593543 1.265835 1.419436 2.652701 0.000000 2.409087 2.451358 2.451124 7.129955 6.314054 5.608706 2.826246 2.752065 1.467098 3.730331 2.536229 0.000000 6.983199 5.298520 6.149820 2.419784 2.436966 2.454210 2.869545 5.365233 3.738952 1.455546 4.099594 4.984247 0.000000 4.616747 3.308728 4.046207 4.674779 4.121898 3.533935 1.256177 3.573824 1.454661 1.376530 2.446738 2.530441 2.460368 0.000000 1.413008 1.407979 1.410738 7.554054 6.684990 5.682044 3.584407 3.469337 2.498572 4.530004 3.409243 1.533687 5.712989 3.404277 0.000000 7.603706 5.644169 6.517784 1.411370 1.420032 1.405192 3.893228 6.118219 4.637645 2.474163 4.890971 5.874521 1.531636 3.488581 6.277952 0.000000 2.632225 3.371216 2.703162 8.002524 7.029317 6.564743 3.785793 2.382173 2.097108 4.431430 2.642604 1.103751 5.765388 3.371052 2.147719 6.722939 0.000000 2.657675 2.685229 3.371622 7.141365 6.668468 5.757572 2.416057 3.726829 2.097108 3.951495 3.362545 1.101108 4.999643 2.607636 2.148325 6.012046 1.816496 0.000000 6.846173 5.155672 6.359171 2.687300 3.370469 2.701296 2.401352 5.879477 3.956313 2.088858 4.638005 4.972502 1.102536 2.517325 5.694738 2.154030 5.838642 4.754528 0.000000 7.847876 6.302883 6.993424 2.610485 2.695100 3.365904 3.691699 5.777122 4.401037 2.123763 4.542841 5.700262 1.104284 3.236334 6.589156 2.138218 6.357583 5.707843 1.795818 0.000000 6.085073 4.777708 4.805312 4.168622 2.800372 3.451346 3.233528 3.401768 2.485457 1.024539 2.182755 3.950134 2.168820 2.070396 4.735147 2.888948 4.467648 4.401656 3.023436 2.534891 0.000000 0.9127316 0.2400197 0.2225006 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= 164 164 164 164 165 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 30241 LenC2= 4873 LenP2D= 16382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.03D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 162 162 162 162 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1105.73092994009 -1105.79745684714 -0.066526907049 -1105.90389834592 -0.106441498780 -1105.12416848395 0.779729861968 -1106.01645607084 -0.892287586883 -1106.06721276875 -0.050756697913 -1106.08113741115 -0.013924642401 -1106.08152058484 -0.000383173689 -1106.08153588065 -0.000015295809 -1106.08155373212 -0.000017851477 -1106.08155116948 0.000002562641 -1106.08155409755 -0.000002928065 -1106.08155412238 -0.000000024832 -1106.08155415428 -0.000000031902 -1106.08155415846 -0.000000004174 -1106.08155415885 -0.000000000393 -1106.08155415886 -0.000000000010 -1106.08155416 17 1.103036091100e+03 -5.111317563326e+03 1.653661961942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51643359e-01 1.11949445e+00 -1.21284883e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 9 9 9 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.053618695 -0.031861549 -0.035055192 0.063644229 -0.033248172 0.003693855 -0.015326734 0.045709497 0.053471740 0.060498460 -0.019050074 -0.033458286 0.003089753 0.053082645 0.051383222 -0.052151051 -0.047551236 0.006964554 0.001530138 -0.044773697 -0.039151447 -0.116330000 0.036611270 0.029893963 -0.005237112 -0.043120101 -0.022373132 -0.001809045 -0.009518761 -0.000105605 0.128141830 -0.002820809 -0.011041926 -0.007322058 0.003745294 -0.015604636 0.001425249 0.004724515 -0.014744410 0.005588898 0.051160125 0.039097948 0.003256144 0.020842324 -0.025973766 -0.011020526 0.016597157 -0.030614067 0.007308467 -0.005140787 0.007488386 0.001154680 0.004784640 0.015432937 -0.002264440 0.006114481 0.015082097 -0.002768946 -0.008660355 0.006227139 -0.007789240 0.002373593 -0.000613376 0.128141830 0.035071318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.13317676361 -1106.13319798207 -0.000021218460 -1106.13319265854 0.000005323528 -1106.13319832807 -0.000005669523 -1106.13319848078 -0.000000152714 -1106.13319852624 -0.000000045463 -1106.13319852855 -0.000000002301 -1106.13319852908 -0.000000000539 -1106.13319852912 -0.000000000039 -1106.13319852913 -0.000000000007 -1106.13319853 10 1.101679730237e+03 -5.053810250741e+03 1.625885825251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.327874 -24.326184 -24.326031 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1.795608 1.651818 2.149806 3.036437 3.087199 3.122991 2.887288 2.375983 2.197568 3.313697 3.315651 3.182369 3.145666 2.860672 2.805789 3.508498 3.513827 2.255792 2.427144 2.080158 2.586795 2.554422 2.435801 2.918602 2.938652 3.246329 3.019239 3.859219 4.026613 2.786194 2.167280 2.050378 2.562922 1.679075 1.529182 1.590876 2.140056 1.902413 1.952979 2.046985 2.045778 1.848814 1.960633 1.543020 1.890897 1.545293 2.467218 2.372719 2.131438 2.185652 2.387269 1.879205 1.898874 2.440179 1.702838 2.204415 1.842198 2.071886 1.966337 3.297417 2.907428 2.275340 2.409069 2.370190 2.106994 2.316841 2.251011 2.533134 2.629778 2.742409 3.012071 2.753225 3.102937 3.180704 3.103169 3.157686 3.111961 2.990718 2.992619 2.960989 2.843754 3.141946 2.892105 3.282824 3.280278 3.340269 3.246027 3.070736 3.229170 3.083019 3.087446 3.272091 3.316707 3.398504 3.223214 2.931956 3.124486 3.431300 3.361740 3.244727 3.450750 3.012948 3.630438 4.049524 5.083813 5.130391 6.283998 6.314713 6.320235 6.302145 6.443585 6.426969 57.397413 57.391931 57.394643 57.390540 57.391073 80.082500 80.067695 80.075569 105.844569 105.845227 135.442215 135.441142 135.438897 135.438049 135.434793 135.434856 1.101679730237D+03 PT1217.300S 2018-02-19T16:48:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F F O O N N N C C C C C H H H H H -0.131576 -0.122984 -0.126794 -0.133471 -0.140966 -0.122196 -0.214600 -0.163773 -0.191748 -0.389476 0.051834 -0.521484 -0.479265 0.382865 0.406473 0.396940 0.287081 0.302002 0.288461 0.269433 0.353245 0.00000 -24.32389 -18.84652 -18.79396 -14.17375 -14.12584 -14.08208 -10.17653 -10.17470 -10.08761 -10.00656 -10.00378 -1.21291 -1.21207 -1.13730 -1.13528 -1.13471 -1.13377 -1.11123 -1.02450 -0.93162 -0.90610 -0.77762 -0.74643 -0.68176 -0.64762 -0.62059 -0.58853 -0.56742 -0.54532 -0.54280 -0.54079 -0.53939 -0.52333 -0.51269 -0.49876 -0.47107 -0.45508 -0.43976 -0.42594 -0.41392 -0.41112 -0.41050 -0.40887 -0.40773 -0.40377 -0.39452 -0.38238 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.32787 -24.32618 -24.32603 -24.32593 -24.32392 -24.32389 -18.84652 -18.79396 -14.17375 -14.12584 -14.08208 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13104 0.86123 1.03276 0.91008 1.16100 1.36489 1.38128 0.36148 0.46955 0.48235 1.13104 0.86122 1.03369 0.90771 1.27965 1.21724 1.41084 0.42512 0.38287 0.49320 1.13104 0.86123 1.03320 0.90781 1.39867 1.37468 1.13436 0.49464 0.47687 0.33790 1.13104 0.86123 1.03253 0.90968 1.12643 1.39030 1.39140 0.33978 0.48762 0.48662 1.13104 0.86125 1.03118 0.91229 1.40515 1.27572 1.22658 0.50241 0.43413 0.39205 1.13104 0.86123 1.03344 0.90808 1.35291 1.18546 1.37009 0.46652 0.36961 0.46672 1.13254 0.85915 0.97709 0.85684 1.29642 1.04187 1.03839 0.44287 0.28685 0.31215 1.13275 0.85882 0.99611 0.93019 1.05274 1.19071 1.04633 0.24164 0.38575 0.36125 1.15942 0.83073 0.84539 0.72487 0.96177 0.98153 1.07055 0.14583 0.16067 0.30275 1.15907 0.83127 0.81957 0.69863 0.93465 1.08286 1.11974 0.08924 0.29447 0.35922 1.16049 0.82960 0.96288 0.84556 1.06480 0.82755 0.79385 0.11159 0.14460 0.19135 1.17419 0.81428 0.73606 0.65996 0.83974 0.91404 0.93463 0.10120 0.14842 0.16219 1.17421 0.81429 0.73486 0.65329 0.80259 0.97011 0.90927 0.06153 0.21688 0.11442 1.17448 0.81448 0.79890 0.09052 0.84192 0.83390 0.82127 0.05674 0.08028 0.10406 1.17493 0.81388 0.83262 0.23085 0.71177 0.78972 0.77069 0.07136 0.07578 0.07880 1.17494 0.81384 0.83229 0.24228 0.74075 0.71669 0.81167 0.07381 0.07212 0.07989 0.49804 0.20903 0.49679 0.20002 0.49831 0.20977 0.50625 0.21890 0.47657 0.15787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F F O O N N N C C C C C H H H H H -0.155650 -0.142580 -0.150389 -0.156635 -0.171797 -0.145079 -0.244183 -0.196287 -0.183524 -0.388708 0.067728 -0.484700 -0.451445 0.383455 0.449602 0.441726 0.292928 0.303194 0.291927 0.274853 0.365564 0.00000 3.28458605e-01 1.15356498e+00 -1.22330440e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8349 2.9321 -3.1093 4.3545 -95.9588 -95.5163 -91.2028 3.8338 0.6569 -4.9154 -1.7329 -1.2903 3.0232 3.8338 0.6569 -4.9154 -17.9050 -21.3869 14.0995 17.3908 14.0934 -35.4244 -4.3783 -2.5784 -1.6758 2.8718 -4035.2415 -820.3809 -475.7447 -67.1993 -66.6954 -31.8938 -36.2170 -38.0074 -24.9993 -785.8168 -692.6216 -211.2440 -36.5587 -7.4559 -21.3935 0 -1106.1331985 4.409E-9 3.962E-5 -1.2883346,-0.9593424,2.247677,2.8503436,0.4883629,-3.6544573 C01 [X(C5H5F6N3O2)] 0.3284586 1.153565 -1.2233044 @ -0.000007040 -0.000003717 0.000000142 0.000060119 -0.000059926 0.000022793 -0.000016567 0.000002777 0.000063123 -0.000007141 -0.000011074 0.000019450 -0.000001424 0.000033614 0.000061423 -0.000039779 -0.000085560 0.000053694 0.000000574 -0.000005754 -0.000001849 0.000013092 -0.000034110 -0.000051007 -0.000080441 -0.000009103 -0.000023850 0.000021090 -0.000008796 -0.000029651 0.000011997 0.000041535 0.000059168 0.000001221 -0.000019978 0.000012855 -0.000006025 -0.000000082 0.000027878 0.000022088 0.000007085 0.000009694 -0.000038427 0.000090867 -0.000103359 0.000053529 0.000066174 -0.000144443 -0.000002533 0.000015331 0.000012674 0.000008535 -0.000011225 0.000001989 0.000001267 -0.000008475 0.000008050 0.000017259 -0.000001761 -0.000000228 -0.000011393 0.000002177 0.000001456 248.06281919999992 AuxInfo=1/0/N:13,12,14,16,15,4,5,6,1,2,3,10,11,9,7,8/E:(6,7,8)(9,10,11)/CRV:3.3,13.2,15.1,16.1/rA:21FFFFFFO1O1NNN2CCC3CCHHHHH/rB:;;;;;;;;;s8s9;s9;s10;s7s9s10;s1s2s3s12;s4s5s6s13;s12;s12;s13;s13;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000260448 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H5F6N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.06281919999992 0 1 AuxInfo=1/0/N:13,12,14,16,15,4,5,6,1,2,3,10,11,9,7,8/E:(6,7,8)(9,10,11)/CRV:3.3,13.2,15.1,16.1/rA:21FFFFFFO1O1NNN2CCC3CCHHHHH/rB:;;;;;;;;;s8s9;s9;s10;s7s9s10;s1s2s3s12;s4s5s6s13;s12;s12;s13;s13;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31877.inp" -scrdir="/scratch/" chk=000260448-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 19 19 19 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000155 0.000052 0.023306 0.008267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.246904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.1115299536 170 404 170 63 63 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 21 21 21 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 0 248.06281919999992 AuxInfo=1/0/N:13,12,14,16,15,4,5,6,1,2,3,10,11,9,7,8/E:(6,7,8)(9,10,11)/CRV:3.3,13.2,15.1,16.1/rA:21FFFFFFO1O1NNN2CCC3CCHHHHH/rB:;;;;;;;;;s8s9;s9;s10;s7s9s10;s1s2s3s12;s4s5s6s13;s12;s12;s13;s13;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273329 0.000000 2.275093 2.262124 0.000000 8.832875 6.820483 7.874684 0.000000 8.078974 6.216715 6.637283 2.276563 0.000000 6.958528 4.814820 5.914542 2.273380 2.267819 0.000000 4.568973 3.221928 4.557907 4.851190 4.847603 3.764622 0.000000 4.440713 4.462260 3.082360 7.480012 5.940732 6.197868 4.601162 0.000000 3.719253 2.978452 2.948611 5.937196 4.956588 4.583156 2.351353 2.265128 0.000000 5.839635 4.376577 4.872958 3.706124 2.901377 2.955738 2.348424 3.917894 2.370188 0.000000 4.614130 4.066101 3.299706 6.237343 4.809576 5.048740 3.593543 1.265835 1.419437 2.652701 0.000000 2.409087 2.451357 2.451123 7.129955 6.314054 5.608705 2.826245 2.752066 1.467098 3.730330 2.536229 0.000000 6.983199 5.298520 6.149821 2.419783 2.436966 2.454209 2.869545 5.365234 3.738952 1.455547 4.099595 4.984248 0.000000 4.616748 3.308728 4.046207 4.674779 4.121898 3.533935 1.256176 3.573825 1.454662 1.376530 2.446739 2.530441 2.460368 0.000000 1.413008 1.407979 1.410737 7.554054 6.684990 5.682044 3.584407 3.469337 2.498573 4.530003 3.409243 1.533687 5.712989 3.404277 0.000000 7.603707 5.644169 6.517784 1.411370 1.420032 1.405192 3.893228 6.118219 4.637644 2.474163 4.890971 5.874521 1.531635 3.488581 6.277952 0.000000 2.632225 3.371216 2.703162 8.002524 7.029317 6.564743 3.785793 2.382173 2.097108 4.431429 2.642604 1.103751 5.765388 3.371052 2.147719 6.722939 0.000000 2.657675 2.685229 3.371621 7.141366 6.668468 5.757573 2.416056 3.726829 2.097108 3.951496 3.362545 1.101108 4.999644 2.607636 2.148325 6.012047 1.816496 0.000000 6.846173 5.155672 6.359171 2.687300 3.370469 2.701296 2.401353 5.879477 3.956313 2.088858 4.638005 4.972502 1.102536 2.517325 5.694739 2.154030 5.838642 4.754529 0.000000 7.847876 6.302884 6.993424 2.610485 2.695101 3.365904 3.691699 5.777122 4.401037 2.123764 4.542841 5.700262 1.104285 3.236334 6.589156 2.138218 6.357583 5.707844 1.795818 0.000000 6.085073 4.777708 4.805312 4.168622 2.800372 3.451346 3.233528 3.401768 2.485457 1.024538 2.182756 3.950134 2.168821 2.070396 4.735147 2.888948 4.467649 4.401657 3.023436 2.534891 0.000000 C5H5F6N3O2 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 0 248.06281919999992 AuxInfo=1/0/N:13,12,14,16,15,4,5,6,1,2,3,10,11,9,7,8/E:(6,7,8)(9,10,11)/CRV:3.3,13.2,15.1,16.1/rA:21FFFFFFO1O1NNN2CCC3CCHHHHH/rB:;;;;;;;;;s8s9;s9;s10;s7s9s10;s1s2s3s12;s4s5s6s13;s12;s12;s13;s13;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9127318 0.2400197 0.2225006 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= 5671 NPrTT= 30241 LenC2= 4873 LenP2D= 16382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.03D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 162 162 162 162 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1105.72926225612 -1105.77148968362 -0.042227427498 -1105.86020595498 -0.088716271359 -1104.82566939419 1.034536560790 -1106.05009834468 -1.224428950487 -1106.06521387606 -0.015115531383 -1106.07427113571 -0.009057259647 -1106.12505285253 -0.050781716824 -1106.13257611157 -0.007523259042 -1106.13315670773 -0.000580596157 -1106.13316411250 -0.000007404771 -1106.13320551401 -0.000041401509 -1106.13319553820 0.000009975814 -1106.13320598299 -0.000010444794 -1106.13320637862 -0.000000395630 -1106.13320646236 -0.000000083742 -1106.13320648518 -0.000000022816 -1106.13320648570 -0.000000000525 -1106.13320648574 -0.000000000040 -1106.13320648578 -0.000000000038 -1106.13320649 20 1.101679570687e+03 -5.053810079681e+03 1.625885772554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146944. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.02D-14 1.52D-09 XBig12= 1.95D+02 9.42D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.02D-14 1.52D-09 XBig12= 1.19D+02 2.43D+00. 63 vectors produced by pass 2 Test12= 1.02D-14 1.52D-09 XBig12= 6.10D-01 8.00D-02. 63 vectors produced by pass 3 Test12= 1.02D-14 1.52D-09 XBig12= 7.94D-04 2.49D-03. 60 vectors produced by pass 4 Test12= 1.02D-14 1.52D-09 XBig12= 1.73D-07 5.32D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.52D-09 XBig12= 1.46D-11 5.64D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.52D-09 XBig12= 5.50D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 328 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.337 5.214 87.670 -3.354 -15.343 66.737 169.651 22.140 202.377 -12.237 -65.085 125.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT876.100S 2018-02-19T16:52:00.000+01:00 -24.32788 -24.32618 -24.32603 -24.32593 -24.32392 -24.32389 -18.84651 -18.79395 -14.17374 -14.12584 -14.08209 -10.17654 -10.17471 -10.08761 -10.00657 -10.00378 -1.21291 -1.21207 -1.13730 -1.13528 -1.13471 -1.13377 -1.11122 -1.02450 -0.93162 -0.90610 -0.77762 -0.74643 -0.68176 -0.64762 -0.62059 -0.58853 -0.56742 -0.54532 -0.54280 -0.54080 -0.53939 -0.52333 -0.51268 -0.49876 -0.47107 -0.45508 -0.43976 -0.42594 -0.41392 -0.41112 -0.41050 -0.40887 -0.40773 -0.40377 -0.39452 -0.38238 -0.38036 -0.37699 -0.37408 -0.37192 -0.36873 -0.36621 -0.36382 -0.29512 -0.28086 -0.27507 -0.24598 -0.16140 -0.05213 -0.00801 0.00271 0.01746 0.01970 0.02344 0.02526 0.04061 0.06464 0.07251 0.07685 0.08998 0.10037 0.10731 0.13073 0.14402 0.15013 0.16705 0.19946 0.20334 0.22706 0.23650 0.25587 0.25915 0.26640 0.27313 0.27924 0.28067 0.30158 0.30520 0.33001 0.35227 0.36662 0.38098 0.39694 0.41003 0.42953 0.45059 0.46598 0.50696 0.54084 0.55303 0.58105 0.59156 0.62838 0.64961 0.66333 0.69822 0.70781 0.72057 0.73851 0.74498 0.75527 0.76802 0.77681 0.79257 0.81520 0.83585 0.85663 0.88194 0.88537 0.90082 0.90250 0.92446 0.94005 0.94976 0.95294 1.01555 1.03884 1.05677 1.07333 1.07778 1.08342 1.08523 1.09733 1.12693 1.13984 1.16241 1.17892 1.25850 1.36990 1.41025 1.63336 1.64610 1.77424 1.79573 1.82665 1.83950 2.09041 2.10102 22.21462 22.25240 22.31753 22.50454 22.51102 31.25210 31.40317 31.43446 41.44621 41.49727 52.88090 52.89156 52.90245 52.90614 53.01069 53.01297 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 F F F F F F O O N N N C C C C C H H H H H -0.155655 -0.142552 -0.150353 -0.156642 -0.171806 -0.145090 -0.244219 -0.196285 -0.183525 -0.388697 0.067718 -0.484732 -0.451509 0.383479 0.449518 0.441773 0.292967 0.303208 0.291927 0.274889 0.365584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F F F O O N N N C C C C C -0.155655 -0.142552 -0.150353 -0.156642 -0.171806 -0.145090 -0.244219 -0.196285 -0.183525 -0.023113 0.067718 0.111443 0.115308 0.383479 0.449518 0.441773 0.00000 -3.51158356e-01 1.00142390e+00 1.34494174e+00 1.08336801e+02 5.21408836e+00 8.76697131e+01 -3.35374353e+00 -1.53430650e+01 6.67374551e+01 -5.3211 0.0006 0.0007 0.0012 1.5292 5.9269 21.7832 26.2078 34.0825 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 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 21.6874 26.1710 34.0604 50.8116 64.5772 77.9730 120.7298 166.0357 200.8087 220.3731 250.8882 253.9298 265.8155 332.4123 351.0001 359.2370 403.4076 442.4169 454.9572 459.7486 464.5162 482.5927 541.2168 595.5833 609.6938 689.3643 706.8050 723.8561 766.4057 771.0073 817.5180 833.2063 909.0059 959.9317 1031.2287 1037.8256 1046.0498 1112.1350 1132.5069 1179.1153 1193.3751 1216.0387 1261.4412 1284.3995 1330.0612 1370.6724 1380.9834 1404.5605 1418.5534 1445.6071 1509.8937 1671.5651 3032.0290 3044.6993 3104.6728 3120.9699 3512.1610 13.8027 17.0437 15.6660 9.2389 10.8353 10.9448 13.6024 6.7648 9.2951 11.8643 10.8389 14.2170 11.9482 3.2114 7.4781 2.4105 9.1125 13.9119 11.3610 6.1284 7.4551 10.5366 6.7004 7.7860 9.0161 1.2642 9.3179 4.3064 7.1223 5.4682 5.9900 3.0792 3.6321 4.1883 6.2396 10.1535 7.7627 2.8651 4.0190 3.4628 7.0249 3.9591 2.9917 1.3068 1.4044 1.3905 1.4613 3.1164 1.3966 1.0780 1.9335 10.0076 1.0615 1.0588 1.1025 1.1037 1.0782 0.0038 0.0069 0.0107 0.0141 0.0266 0.0392 0.1168 0.1099 0.2208 0.3395 0.4020 0.5401 0.4974 0.2091 0.5428 0.1833 0.8737 1.6044 1.3855 0.7632 0.9478 1.4458 1.1564 1.6272 1.9747 0.3540 2.7426 1.3294 2.4648 1.9152 2.3587 1.2595 1.7682 2.2739 3.9095 6.4434 5.0046 2.0879 3.0370 2.8365 5.8944 3.4494 2.8048 1.2702 1.4638 1.5392 1.6420 3.6223 1.6559 1.3273 2.5971 16.4750 5.7495 5.7830 6.2615 6.3343 7.8358 0.2968 0.0116 0.0158 1.2084 2.1344 2.7177 5.6514 8.0757 1.2328 3.4930 1.2966 4.5054 5.1345 1.4814 10.3558 11.5675 25.4529 2.8541 4.5955 0.4291 2.4154 11.3519 54.4573 3.4087 21.9232 76.4075 28.4738 15.5895 5.5928 85.0424 145.4740 7.4875 36.8653 341.7344 3.7048 299.9844 143.6988 108.6553 49.3717 121.2806 126.6606 124.7485 39.4096 62.4978 59.4290 55.6478 72.8201 120.6830 54.5704 20.0781 364.2485 210.4038 21.1865 3.7834 2.1644 5.6402 62.4604 9 9 9 9 9 9 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.23 0.27 0.05 0.30 -0.17 0.25 -0.08 -0.11 0.00 -0.09 0.07 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