Gaussian 09 GINC-KIMIK2021 CBGUSER 000233613 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.0972 0 1 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21O1O1O1NNC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;;s6;s6;s6;s4;s8s10;s9s10;s1s5s7;s7;s7;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16523.inp" -scrdir="/scratch/" chk=000233613.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 000233613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 4 4 10 13 20 21 7 8 9 13 14 15 11 16 12 17 11 12 18 19 1.2145 1.2209 1.221 1.4766 1.3975 1.0013 1.0104 1.5036 1.405 1.4051 1.5204 1.1136 1.1129 1.3936 1.0901 1.3935 1.0899 1.4041 1.404 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 13 13 20 7 7 8 6 6 6 13 13 14 6 6 11 6 6 12 4 4 11 8 8 10 9 9 10 1 1 5 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 10 10 20 21 21 8 9 9 13 14 15 14 15 15 11 16 16 12 17 17 11 12 12 10 18 18 10 19 19 5 7 7 124.6628 117.6758 117.6607 124.241 119.3097 116.4487 119.9411 119.8977 120.1591 111.5739 110.2514 110.2216 109.5307 110.2018 104.8507 120.1261 120.2152 119.6459 120.1225 120.2569 119.6117 119.4452 119.4325 121.1214 119.2304 120.9398 119.8298 119.2339 120.9434 119.8227 119.6798 125.5997 114.7193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 20 20 21 21 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 14 14 15 15 6 6 16 16 6 6 17 17 4 4 12 12 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 11 12 11 12 1 7 1 7 13 14 15 13 14 15 11 16 11 16 12 17 12 17 1 5 1 5 1 5 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 -0.4148 179.914 179.8664 0.1952 -179.9337 0.4349 -0.2158 -179.8472 -88.8499 33.0925 148.3722 91.6681 -146.3896 -31.1098 -179.1225 2.1802 0.3582 -178.3391 179.1001 -1.9909 -0.3809 178.5281 4.9098 -175.484 -117.4474 62.1587 127.6991 -52.6948 0.2632 -179.6355 178.968 -0.9307 -0.2186 179.6953 -179.1346 0.7792 179.4581 -0.642 -0.8764 179.0235 -179.4805 0.6047 0.854 -179.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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= 4465 NPrTT= 23302 LenC2= 4075 LenP2D= 14286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.54D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00676 0.00726 0.01598 0.01648 0.01700 0.01781 0.01955 0.02062 0.02092 0.02106 0.02123 0.02127 0.02196 0.04441 0.04778 0.06511 0.08470 0.09765 0.13497 0.15000 0.15701 0.15998 0.16003 0.16043 0.16195 0.18329 0.20291 0.22040 0.22887 0.24423 0.24975 0.25014 0.25260 0.25557 0.27311 0.29293 0.31762 0.32195 0.32400 0.34177 0.34233 0.34639 0.34876 0.35370 0.40867 0.41919 0.44814 0.44878 0.45342 0.45641 0.46541 0.47720 0.47886 0.65403 0.94224 0.94974 RFO step: Lambda=-1.24320522D-07. 1 2 3 0.00273908 0.00000335 0.00000000 0.00000189 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.39079 2.44078 2.44244 2.80200 2.61313 1.92374 1.92839 2.88228 2.68692 2.68195 2.91697 2.09030 2.08660 2.65908 2.06894 2.66214 2.07131 2.66994 2.66657 2.06566 2.06560 2.16324 2.06039 2.05956 2.13868 2.06595 2.07804 2.10379 2.09999 2.07939 1.96019 1.91142 1.92292 1.84709 1.94374 1.87489 2.10506 2.07761 2.10036 2.11228 2.08922 2.08166 2.07954 2.07591 2.12774 2.07429 2.12481 2.08408 2.06759 2.12961 2.08598 2.13486 2.13085 2.01747 -0.00750 3.13416 3.13363 -0.00790 -3.11712 0.02032 -0.01040 3.12704 -0.94998 1.09688 -3.12771 2.19908 -2.03725 0.02134 -3.13383 0.02653 0.00039 -3.12244 3.13147 -0.00351 -0.00276 -3.13774 1.23405 -1.90341 -0.85078 2.29495 -2.88291 0.26282 0.00243 -3.13924 3.12501 -0.01666 0.00222 -3.13919 3.13723 -0.00418 3.13865 -0.00287 -0.00301 3.13865 -3.14096 0.00045 0.00070 -3.14107 -0.00005 0.00006 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00007 0.00005 -0.00034 0.00003 0.00001 0.00003 0.00009 0.00008 -0.00003 0.00009 -0.00007 0.00002 0.00000 -0.00005 -0.00004 0.00000 0.00009 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00006 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00024 0.00002 0.00000 0.00025 -0.00004 0.00004 -0.00005 0.00010 -0.00005 -0.00001 0.00003 -0.00002 0.00009 0.00006 -0.00015 0.00009 -0.00002 -0.00007 0.00011 -0.00004 -0.00006 0.00010 0.00003 -0.00013 0.00011 0.00016 0.00026 0.00031 -0.00021 -0.00081 0.00006 -0.00053 -0.00085 -0.00068 -0.00061 -0.00091 -0.00073 -0.00067 -0.00001 0.00011 0.00004 0.00016 -0.00003 0.00001 -0.00008 -0.00005 -0.00035 0.00025 -0.00040 0.00020 -0.00056 0.00003 0.00001 -0.00007 -0.00011 -0.00019 0.00006 0.00008 0.00003 0.00005 0.00002 0.00010 -0.00003 0.00005 -0.00006 -0.00008 -0.00001 -0.00003 -0.00005 0.00002 -0.00003 0.00013 0.00001 -0.00004 -0.00004 0.00005 -0.00009 -0.00005 -0.00010 -0.00005 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00006 -0.00004 0.00000 -0.00002 -0.00009 0.00006 0.00003 -0.00008 0.00007 0.00002 -0.00010 0.00013 -0.00003 -0.00045 0.00013 -0.00006 0.00014 0.00004 0.00024 0.00004 0.00006 -0.00009 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00005 -0.00007 0.00060 0.00046 0.00004 -0.00010 -0.00031 -0.00036 0.00010 0.00005 -0.00324 -0.00326 -0.00292 -0.00287 -0.00289 -0.00255 0.00014 -0.00016 -0.00023 -0.00053 0.00005 -0.00010 0.00042 0.00026 0.00231 0.00236 0.00232 0.00237 0.00193 0.00198 -0.00004 0.00006 0.00026 0.00037 -0.00033 -0.00017 -0.00017 -0.00002 0.00000 -0.00011 0.00014 0.00003 0.00019 0.00004 0.00005 -0.00010 -0.00006 0.00009 0.00002 -0.00021 0.00004 -0.00003 -0.00001 0.00014 -0.00001 -0.00007 0.00000 -0.00011 0.00003 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00011 0.00004 0.00006 -0.00002 0.00007 -0.00003 -0.00011 0.00012 -0.00002 -0.00069 0.00015 -0.00006 0.00039 0.00000 0.00028 -0.00001 0.00015 -0.00014 0.00001 0.00001 -0.00002 0.00005 0.00009 -0.00014 0.00009 -0.00003 -0.00005 0.00008 -0.00006 -0.00002 0.00012 0.00009 -0.00021 0.00071 0.00062 0.00030 0.00021 -0.00052 -0.00117 0.00017 -0.00048 -0.00409 -0.00393 -0.00354 -0.00377 -0.00362 -0.00322 0.00012 -0.00006 -0.00019 -0.00037 0.00003 -0.00010 0.00034 0.00022 0.00196 0.00261 0.00192 0.00257 0.00136 0.00201 -0.00003 0.00000 0.00015 0.00018 -0.00026 -0.00009 -0.00014 0.00003 0.00002 -0.00001 0.00011 0.00008 0.00013 -0.00004 0.00004 -0.00013 2.39073 2.44087 2.44246 2.80179 2.61316 1.92371 1.92838 2.88242 2.68691 2.68188 2.91696 2.09019 2.08663 2.65904 2.06890 2.66213 2.07129 2.66997 2.66656 2.06567 2.06561 2.16313 2.06043 2.05962 2.13866 2.06602 2.07801 2.10368 2.10011 2.07937 1.95950 1.91156 1.92286 1.84748 1.94374 1.87517 2.10505 2.07776 2.10022 2.11229 2.08923 2.08165 2.07959 2.07600 2.12760 2.07438 2.12478 2.08403 2.06767 2.12956 2.08596 2.13497 2.13093 2.01727 -0.00678 3.13479 3.13393 -0.00769 -3.11764 0.01916 -0.01024 3.12656 -0.95406 1.09295 -3.13125 2.19530 -2.04087 0.01812 -3.13371 0.02647 0.00020 -3.12281 3.13150 -0.00360 -0.00243 -3.13753 1.23601 -1.90080 -0.84886 2.29751 -2.88155 0.26483 0.00239 -3.13924 3.12516 -0.01648 0.00196 -3.13928 3.13709 -0.00415 3.13867 -0.00288 -0.00290 3.13874 -3.14083 0.00041 0.00074 -3.14120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000019 0.009388 0.002740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.720738e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 4 4 10 13 20 21 7 8 9 13 14 15 11 16 12 17 11 12 18 19 1.2652 1.2916 1.2925 1.4828 1.3828 1.018 1.0205 1.5252 1.4219 1.4192 1.5436 1.1061 1.1042 1.4071 1.0948 1.4087 1.0961 1.4129 1.4111 1.0931 1.0931 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 13 13 20 7 7 8 6 6 6 13 13 14 6 6 11 6 6 12 4 4 11 8 8 10 9 9 10 1 1 5 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 10 10 20 21 21 8 9 9 13 14 15 14 15 15 11 16 16 12 17 17 11 12 12 10 18 18 10 19 19 5 7 7 123.9443 118.0516 118.0042 122.5372 118.3705 119.0627 120.538 120.3203 119.1403 112.3106 109.5162 110.1751 105.8304 111.3679 107.4234 120.6113 119.0382 120.3416 121.025 119.7035 119.2705 119.1488 118.9407 121.9105 118.8482 121.7427 119.4091 118.4644 122.0178 119.5179 122.3183 122.0887 115.5926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 20 20 21 21 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 14 14 15 15 6 6 16 16 6 6 17 17 4 4 12 12 4 4 11 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 11 12 11 12 1 7 1 7 13 14 15 13 14 15 11 16 11 16 12 17 12 17 1 5 1 5 1 5 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 -0.4295 179.5743 179.5437 -0.4525 -178.5979 1.1645 -0.596 179.1665 -54.4296 62.8466 -179.2048 125.9978 -116.726 1.2227 -179.5553 1.52 0.0222 -178.9025 179.4201 -0.2009 -0.1584 -179.7794 70.7057 -109.0573 -48.7462 131.4908 -165.1788 15.0582 0.139 -179.8652 179.0497 -0.9546 0.1272 -179.8621 179.7498 -0.2395 179.8314 -0.1644 -0.1726 179.8316 -179.9637 0.0259 0.0403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21O1O1O1NNC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;;s6;s6;s6;s4;s8s10;s9s10;s1s5s7;s7;s7;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.790521 0.000000 6.834534 2.162599 0.000000 6.198487 1.220869 1.220957 0.000000 2.260266 8.509440 8.492027 7.872789 0.000000 2.812282 4.947670 4.947366 4.260991 3.764174 0.000000 2.436517 6.423261 6.422742 5.764437 2.457991 1.503615 0.000000 3.395977 4.129634 4.724252 3.762767 4.599830 1.405035 2.518701 0.000000 3.497631 4.724328 4.129106 3.762646 4.565578 1.405104 2.518209 2.435601 0.000000 4.869022 2.312024 2.311913 1.476589 6.425248 2.784421 4.287922 2.413390 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21O1O1O1NNC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;;s6;s6;s6;s4;s8s10;s9s10;s1s5s7;s7;s7;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.121132 0.000000 7.758914 2.281021 0.000000 6.787443 1.291604 1.292481 0.000000 2.320210 8.002405 8.026489 7.350235 0.000000 3.154497 5.033990 5.033356 4.295633 3.477603 0.000000 2.461333 6.529695 6.526997 5.820821 2.477683 1.525235 0.000000 3.129024 4.186330 4.808265 3.782430 4.217188 1.421856 2.559660 0.000000 4.476323 4.803153 4.181965 3.777779 4.276798 1.419227 2.554629 2.449724 0.000000 5.424624 2.380765 2.380910 1.482754 5.947666 2.812880 4.338079 2.427891 2.422934 0.000000 4.422713 2.779937 3.654741 2.497111 5.429768 2.457490 3.855091 1.407122 2.829617 1.412870 0.000000 5.470651 3.650858 2.774051 2.492924 5.481015 2.461652 3.855970 2.837898 1.408746 1.411087 2.468818 0.000000 1.265154 7.127264 7.384189 6.572344 1.382808 2.548837 1.543594 3.087750 3.686814 5.133549 4.417234 4.862425 0.000000 2.667309 6.889507 7.043130 6.273479 3.226919 2.162668 1.106140 2.875970 3.248890 4.818474 4.195453 4.464551 2.130204 0.000000 3.345326 7.147103 6.805199 6.285085 2.569831 2.169618 1.104182 3.467171 2.629418 4.829255 4.626757 4.036536 2.200890 1.781628 0.000000 2.495758 4.853749 5.783444 4.670025 4.144940 2.175214 2.751618 1.094834 3.437765 3.426676 2.176029 3.932560 2.877001 2.833739 3.817649 0.000000 4.952959 5.772127 4.836761 4.657118 4.274723 2.181112 2.756556 3.443978 1.096089 3.416867 3.925700 2.167005 3.950868 3.481321 2.366724 4.343241 0.000000 4.890970 2.435177 3.976693 2.693741 6.190182 3.458380 4.746952 2.189358 3.922362 2.169747 1.093098 3.447989 5.128947 4.981591 5.607495 2.535362 5.018419 0.000000 6.488931 3.972010 2.427810 2.689549 6.268129 3.462585 4.746697 3.930623 2.193668 2.169297 3.449027 1.093070 5.791788 5.374561 4.738533 5.025343 2.524360 4.332995 0.000000 3.241795 8.231017 7.968373 7.441247 1.018000 3.621216 2.651532 4.621239 4.108322 6.050522 5.759773 5.358313 2.112519 3.496737 2.314290 4.756657 3.857878 6.629595 6.008934 0.000000 2.549858 8.574693 8.729413 8.010792 1.020460 4.337452 3.415796 4.881494 5.179269 6.658526 6.052979 6.301777 2.072323 4.080127 3.586297 4.668651 5.229385 6.706548 7.096764 1.756964 0.000000 2.1717789 0.3550157 0.3233738 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= 141 141 141 141 141 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 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= 4465 NPrTT= 23302 LenC2= 4073 LenP2D= 14277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.36D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -643.578360449743 -643.576764005927 0.001596443816 -641.080995673566 2.495768332362 -643.687309776605 -2.606314103039 -643.883811131175 -0.196501354570 -643.711702181731 0.172108949444 -643.917896980347 -0.206194798616 -643.952190949738 -0.034293969391 -643.953249771115 -0.001058821377 -643.954599068583 -0.001349297468 -643.954660239014 -0.000061170431 -643.954668271524 -0.000008032510 -643.954674666619 -0.000006395095 -643.954682958782 -0.000008292163 -643.954685499123 -0.000002540341 -643.954640149886 0.000045349237 -643.954640329074 -0.000000179188 -643.954640190786 0.000000138288 -643.954640357874 -0.000000167088 -643.954640385101 -0.000000027227 -643.954640385677 -0.000000000575 -643.954640385809 -0.000000000133 -643.954640385830 -0.000000000021 -643.954640386 23 6.419098884871e+02 -2.986191771485e+03 9.602763061204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91493697e+00 -1.46856481e-01 -1.55407034e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.031449268 0.007425658 0.062635392 0.041832925 0.086291468 0.007007923 0.041654339 -0.086094474 0.009678555 -0.067334694 -0.000196843 -0.013589429 0.005813032 0.000088773 -0.000509650 -0.008744082 -0.000119488 -0.007418772 0.000311102 -0.000643699 -0.017823259 -0.002284437 0.001639744 0.001152369 -0.002123201 -0.001328641 0.000881689 -0.011721000 -0.000001722 -0.001903671 0.011465193 0.010461122 0.002468018 0.011647129 -0.010405369 0.002881037 -0.043519674 -0.006232473 -0.044130202 -0.000265748 -0.001458034 0.004398850 -0.000558141 0.001709394 0.004260650 -0.002006602 0.002538337 -0.001214322 -0.002176171 -0.002795415 -0.001136768 0.000694437 -0.001886641 -0.000069380 0.000722801 0.001857088 -0.000119726 -0.003292943 -0.001783489 -0.016910606 -0.001563531 0.000934705 0.009461300 0.086291468 0.023115482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -643.973952884495 -643.975097047084 -0.001144162590 -643.975100452131 -0.000003405047 -643.975100433056 0.000000019075 -643.975102508509 -0.000002075453 -643.975100511601 0.000001996909 -643.975099356444 0.000001155156 -643.975100673946 -0.000001317502 -643.975100636310 0.000000037636 -643.975100691112 -0.000000054802 -643.975100694058 -0.000000002946 -643.975100694155 -0.000000000097 -643.975100694171 -0.000000000016 -643.975100694159 0.000000000012 -643.975100694 14 6.410595868820e+02 -2.964302408838e+03 9.498494894677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.798919 -18.798676 -18.752594 -14.209616 -14.045050 -10.028608 -9.976560 -9.954498 -9.941523 -9.939219 -9.938819 -9.938582 -9.930193 -1.107742 -0.966244 -0.952294 -0.849424 -0.820955 -0.759733 -0.708646 -0.699748 -0.628348 -0.582552 -0.562363 -0.539283 -0.513917 -0.496329 -0.467150 -0.465737 -0.450625 -0.439421 -0.422149 -0.419122 -0.404328 -0.397313 -0.370924 -0.359005 -0.347538 -0.337509 -0.330403 -0.268526 -0.258773 -0.255953 -0.255540 -0.249813 -0.236931 -0.221558 -0.137306 -0.067462 -0.054869 -0.037987 0.031955 0.055110 0.069401 0.080373 0.095588 0.100771 0.122351 0.130608 0.137354 0.142207 0.150881 0.156937 0.159488 0.183714 0.189913 0.209676 0.215795 0.244852 0.260278 0.271747 0.286541 0.293710 0.305125 0.314858 0.319747 0.324292 0.331406 0.341455 0.348387 0.369321 0.370126 0.376973 0.387071 0.397131 0.401048 0.411523 0.433884 0.445360 0.459040 0.471405 0.481858 0.502843 0.524207 0.533349 0.538511 0.543672 0.567172 0.595469 0.620698 0.626171 0.652899 0.671476 0.679028 0.692226 0.719951 0.734687 0.775762 0.796608 0.817312 0.837799 0.850930 0.870488 0.881288 0.891263 0.907632 0.942513 0.958019 0.995899 1.023351 1.030078 1.089230 1.098579 1.163386 1.186435 1.252105 1.325772 1.360408 1.381133 1.445846 1.542609 1.648115 1.740489 22.241516 22.432130 22.516851 22.548794 22.591544 22.630447 22.685528 22.749020 31.342926 31.416655 41.449494 41.527659 41.553955 29.116823 29.116921 29.117676 22.046879 22.046112 15.959025 15.954740 15.956130 15.954331 15.955144 15.954171 15.954868 15.954292 2.496380 2.490017 2.819197 2.139205 1.565002 1.710822 1.634420 1.714173 1.966703 1.477598 1.806060 1.594255 1.341575 2.091276 1.696581 1.539232 1.562828 2.086258 1.359214 1.668583 1.224225 1.442779 1.546583 2.052606 1.161793 1.563660 1.388122 2.241822 1.431758 1.463513 2.316398 1.953407 2.587420 2.309215 2.443346 1.400184 1.902662 2.098944 1.296908 2.420107 1.716611 1.471206 1.885428 1.474131 1.430560 1.470439 1.334948 1.365773 1.748698 1.940944 1.859680 1.453234 1.610080 1.876594 1.735909 1.353255 1.317358 1.458272 1.664861 1.876964 1.821612 1.562673 1.821950 1.535831 1.845924 1.751755 1.768507 1.966057 1.913122 1.822221 1.838186 1.894763 2.182442 2.366429 1.684755 2.103492 1.830713 2.344306 2.988475 2.352250 2.067844 2.161583 2.556213 2.124477 2.272914 3.436079 2.683049 2.126094 1.888271 2.529181 2.546570 2.246048 2.471685 2.304034 2.830625 2.559172 2.443586 2.533944 2.636025 2.659370 3.114965 2.669298 2.850920 2.822638 2.935362 2.995087 3.032283 2.973500 2.750789 2.753310 2.888925 2.567319 2.714111 2.939778 3.244442 3.697840 3.025294 4.858015 5.111227 5.361871 57.411255 57.402028 57.410242 57.406887 57.401287 57.384315 57.397936 57.382952 80.066806 80.074126 105.851876 105.846434 105.838817 6.410595868820D+02 PT1928.700S 2017-12-19T10:40:18.000+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 O O O N N C C C C C C C C H H H H H H H H -0.199603 -0.188291 -0.188714 0.039538 -0.626564 0.533609 -0.720612 -0.352254 -0.361782 0.336125 -0.357571 -0.355678 0.233888 0.255423 0.249558 0.246940 0.246192 0.281732 0.281692 0.311292 0.335081 0.00000 -10.02861 -9.97656 -9.95450 -9.94152 -9.93922 -9.93882 -9.93858 -9.93019 -1.10774 -0.96624 -0.95229 -0.84942 -0.82096 -0.75973 -0.70865 -0.69975 -0.62835 -0.58255 -0.56236 -0.53928 -0.51392 -0.49633 -0.46715 -0.46574 -0.45062 -0.43942 -0.42215 -0.41912 -0.40433 -0.39731 -0.37092 -0.35901 -0.34754 -0.33751 -0.33040 -0.26853 -0.25877 -0.25595 -0.25554 -0.24981 -0.23693 -0.22156 -0.13731 -0.06746 -0.05487 -0.03799 0.03195 0.05511 0.06940 0.08037 0.09559 0.10077 0.12235 0.13061 0.13735 0.14221 0.15088 0.15694 0.15949 0.18371 0.18991 0.20968 0.21580 0.24485 0.26028 0.27175 0.28654 0.29371 0.30512 0.31486 0.31975 0.32429 0.33141 0.34145 0.34839 0.36932 0.37013 0.37697 0.38707 0.39713 0.40105 0.41152 0.43388 0.44536 0.45904 0.47140 0.48186 0.50284 0.52421 0.53335 0.53851 0.54367 0.56717 0.59547 0.62070 0.62617 0.65290 0.67148 0.67903 0.69223 0.71995 0.73469 0.77576 0.79661 0.81731 0.83780 0.85093 0.87049 0.88129 0.89126 0.90763 0.94251 0.95802 0.99590 1.02335 1.03008 1.08923 1.09858 1.16339 1.18644 1.25211 1.32577 1.36041 1.38113 1.44585 1.54261 1.64812 1.74049 22.24152 22.43213 22.51685 22.54879 22.59154 22.63045 22.68553 22.74902 31.34293 31.41665 41.44949 41.52766 41.55395 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 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 -18.79892 -18.79868 -18.75259 -14.20962 -14.04505 -10.02861 -9.97656 -9.95450 -9.94152 -9.93922 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85920 0.97368 0.85602 1.16798 1.03729 1.17224 0.42399 0.22779 0.40670 1.13276 0.85882 0.99138 0.93071 1.26332 0.99103 1.03109 0.40131 0.25187 0.35583 1.13276 0.85883 0.99092 0.93052 1.24053 0.96814 1.07746 0.39043 0.24096 0.38179 1.15967 0.83046 0.89546 0.64552 1.00309 0.94147 0.96215 0.18775 0.05588 0.29287 1.15915 0.83129 0.82945 0.71620 1.07687 0.98419 1.07511 0.37220 0.18938 0.36894 1.17445 0.81398 0.76175 0.39899 0.88044 0.91679 0.76387 -0.11173 -0.24211 0.16222 1.17421 0.81416 0.72325 0.71441 0.86908 0.93757 0.89605 0.10287 0.24543 0.17372 1.17438 0.81403 0.75291 0.57482 0.90979 0.93883 0.76635 0.05269 0.14688 0.19303 1.17439 0.81405 0.75169 0.56201 0.90658 0.92120 0.78565 0.10610 0.13989 0.24323 1.17440 0.81401 0.76871 0.36476 0.77460 0.95385 0.84441 -0.04976 -0.20424 0.18586 1.17439 0.81403 0.75607 0.56191 0.91909 0.92955 0.76366 0.10017 0.12184 0.21276 1.17439 0.81405 0.75621 0.55447 0.91949 0.93425 0.75945 0.11622 0.12282 0.19706 1.17461 0.81414 0.79332 0.24682 0.79848 0.84853 0.80906 0.12565 0.01511 0.12975 0.50386 0.23275 0.51365 0.27439 0.50778 0.20369 0.51522 0.24625 0.50650 0.20669 0.50675 0.20736 0.49262 0.18709 0.48652 0.17205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C H H H H H H H H -0.257405 -0.208124 -0.212331 0.025682 -0.602792 0.481337 -0.650761 -0.323705 -0.404795 0.373391 -0.353477 -0.348395 0.244522 0.263393 0.211960 0.288534 0.238536 0.286816 0.285886 0.320296 0.341429 0.00000 -2.55712250e+00 -1.39290866e+00 -6.22704920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4996 -3.5404 -1.5828 7.5686 -83.7073 -76.0526 -73.3998 15.1527 -4.6148 -0.1292 -5.9874 1.6673 4.3201 15.1527 -4.6148 -0.1292 -125.3425 -38.6166 23.0953 17.1199 -55.2310 6.1695 -2.4668 -7.6572 0.2448 2.7504 -3281.4671 -531.2325 -240.6622 358.2705 -322.8187 213.0517 -26.1009 -115.0976 -39.8059 -713.0738 -531.2118 -131.9742 -31.8942 -34.3489 41.4815 0 -643.9751007 4.667E-9 3.192E-5 -4.4515133,1.2395906,3.2119227,11.2656848,-3.4310194,-0.0960903 C01 [X(C8H8N2O3)] -2.5571225 -1.3929087 -0.6227049 @ 0.000025511 -0.000058113 0.000007892 0.000029149 0.000048145 0.000027195 0.000011694 -0.000009252 0.000001334 -0.000069641 -0.000027065 -0.000059203 0.000029151 -0.000037518 0.000032257 0.000032850 -0.000032300 0.000080383 -0.000079537 0.000038151 -0.000054672 0.000003361 0.000017138 -0.000023499 -0.000001985 0.000007361 0.000005010 0.000085845 -0.000006837 0.000024068 -0.000035665 -0.000025710 -0.000017246 -0.000031811 0.000021088 0.000001097 -0.000041406 0.000063755 -0.000049313 0.000014083 0.000008332 0.000041464 0.000006545 -0.000011093 -0.000016665 0.000012051 0.000002892 -0.000004281 0.000002995 0.000006915 -0.000000031 0.000001786 0.000004121 0.000002684 -0.000000255 -0.000000035 -0.000006255 -0.000006730 0.000009282 0.000002109 0.000012009 -0.000019255 0.000005673 172.0972 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21O1O1O1NNC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;;s6;s6;s6;s4;s8s10;s9s10;s1s5s7;s7;s7;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000233613 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21O1O1O1NNC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;;s6;s6;s6;s4;s8s10;s9s10;s1s5s7;s7;s7;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17347.inp" -scrdir="/scratch/" chk=000233613-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 000233613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000123 0.000043 0.047458 0.014620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.134039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.4182128655 146 344 146 47 47 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 0 172.0972 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21O1O1O1NNC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;;s6;s6;s6;s4;s8s10;s9s10;s1s5s7;s7;s7;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.121132 0.000000 7.758914 2.281021 0.000000 6.787443 1.291605 1.292481 0.000000 2.320210 8.002405 8.026490 7.350235 0.000000 3.154497 5.033989 5.033356 4.295632 3.477603 0.000000 2.461333 6.529696 6.526998 5.820821 2.477682 1.525236 0.000000 3.129023 4.186331 4.808265 3.782430 4.217188 1.421856 2.559660 0.000000 4.476323 4.803153 4.181966 3.777779 4.276798 1.419227 2.554629 2.449725 0.000000 5.424624 2.380765 2.380910 1.482754 5.947666 2.812880 4.338079 2.427891 2.422935 0.000000 4.422713 2.779938 3.654742 2.497111 5.429767 2.457489 3.855090 1.407122 2.829617 1.412870 0.000000 5.470651 3.650858 2.774052 2.492923 5.481015 2.461651 3.855970 2.837898 1.408746 1.411087 2.468818 0.000000 1.265154 7.127264 7.384189 6.572344 1.382808 2.548837 1.543593 3.087750 3.686814 5.133549 4.417234 4.862424 0.000000 2.667310 6.889507 7.043131 6.273479 3.226919 2.162668 1.106140 2.875970 3.248890 4.818474 4.195453 4.464551 2.130205 0.000000 3.345326 7.147104 6.805200 6.285085 2.569831 2.169619 1.104182 3.467170 2.629418 4.829255 4.626757 4.036536 2.200890 1.781628 0.000000 2.495758 4.853749 5.783444 4.670025 4.144940 2.175214 2.751618 1.094834 3.437766 3.426676 2.176029 3.932560 2.877001 2.833740 3.817650 0.000000 4.952960 5.772127 4.836762 4.657118 4.274723 2.181112 2.756556 3.443978 1.096088 3.416867 3.925700 2.167005 3.950868 3.481320 2.366724 4.343241 0.000000 4.890971 2.435177 3.976693 2.693741 6.190182 3.458380 4.746953 2.189358 3.922363 2.169748 1.093099 3.447989 5.128947 4.981592 5.607495 2.535362 5.018420 0.000000 6.488931 3.972010 2.427810 2.689548 6.268129 3.462586 4.746698 3.930624 2.193668 2.169297 3.449026 1.093071 5.791789 5.374561 4.738533 5.025344 2.524361 4.332995 0.000000 3.241796 8.231018 7.968374 7.441247 1.018001 3.621217 2.651532 4.621239 4.108322 6.050522 5.759773 5.358313 2.112519 3.496737 2.314290 4.756658 3.857878 6.629596 6.008935 0.000000 2.549858 8.574693 8.729413 8.010792 1.020460 4.337452 3.415795 4.881494 5.179268 6.658526 6.052978 6.301776 2.072322 4.080127 3.586296 4.668651 5.229384 6.706548 7.096764 1.756964 0.000000 C8H8N2O3 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 0 172.0972 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,1,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:21O1O1O1NNC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;;;s6;s6;s6;s4;s8s10;s9s10;s1s5s7;s7;s7;s8;s9;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1717789 0.3550157 0.3233738 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= 23302 LenC2= 4073 LenP2D= 14277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.36D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -643.586273910056 -643.591242694485 -0.004968784429 -641.117336024948 2.473906669537 -643.670632328571 -2.553296303623 -643.847924826450 -0.177292497879 -643.813082189667 0.034842636782 -643.850338690988 -0.037256501321 -643.956244978491 -0.105906287503 -643.964528873388 -0.008283894897 -643.974669971110 -0.010141097722 -643.975012347366 -0.000342376256 -643.975025712063 -0.000013364696 -643.975027250077 -0.000001538014 -643.975098847622 -0.000071597545 -643.975083983651 0.000014863970 -643.975100262812 -0.000016279161 -643.975100843610 -0.000000580798 -643.975101174179 -0.000000330569 -643.975101197650 -0.000000023472 -643.975101204656 -0.000000007006 -643.975101205184 -0.000000000528 -643.975101205237 -0.000000000053 -643.975101205235 0.000000000002 -643.975101205 23 6.410595166882e+02 -2.964302207440e+03 9.498493766808e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 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= 7.05D-15 1.52D-09 XBig12= 4.48D+02 1.27D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 5.11D+02 6.14D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 8.61D-01 1.31D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 8.23D-04 4.12D-03. 50 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.43D-07 4.19D-05. 9 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 2.05D-11 8.71D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 8.30D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.227 3.730 117.831 -6.263 3.858 59.206 305.011 1.662 322.984 -26.214 18.832 93.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753.200S 2017-12-19T10:43:33.000+01:00 -18.79891 -18.79868 -18.75259 -14.20962 -14.04505 -10.02860 -9.97657 -9.95451 -9.94153 -9.93922 -9.93882 -9.93859 -9.93020 -1.10774 -0.96624 -0.95229 -0.84942 -0.82096 -0.75973 -0.70865 -0.69975 -0.62835 -0.58256 -0.56236 -0.53929 -0.51392 -0.49633 -0.46715 -0.46574 -0.45063 -0.43942 -0.42215 -0.41912 -0.40433 -0.39731 -0.37093 -0.35901 -0.34754 -0.33751 -0.33041 -0.26853 -0.25877 -0.25595 -0.25554 -0.24981 -0.23693 -0.22156 -0.13731 -0.06746 -0.05487 -0.03799 0.03196 0.05509 0.06940 0.08037 0.09558 0.10077 0.12235 0.13059 0.13735 0.14221 0.15087 0.15692 0.15948 0.18372 0.18992 0.20966 0.21578 0.24477 0.26026 0.27170 0.28652 0.29369 0.30507 0.31484 0.31974 0.32426 0.33138 0.34145 0.34840 0.36929 0.37011 0.37688 0.38702 0.39712 0.40106 0.41152 0.43390 0.44533 0.45901 0.47139 0.48186 0.50285 0.52415 0.53334 0.53853 0.54371 0.56716 0.59545 0.62069 0.62620 0.65292 0.67148 0.67903 0.69223 0.71994 0.73469 0.77575 0.79658 0.81729 0.83778 0.85091 0.87049 0.88129 0.89126 0.90763 0.94250 0.95802 0.99585 1.02333 1.03010 1.08921 1.09858 1.16338 1.18642 1.25209 1.32574 1.36040 1.38108 1.44581 1.54259 1.64811 1.74050 22.24151 22.43213 22.51684 22.54879 22.59154 22.63044 22.68552 22.74902 31.34292 31.41665 41.44949 41.52766 41.55396 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 O O O N N C C C C C C C C H H H H H H H H -0.257414 -0.208129 -0.212330 0.025736 -0.602846 0.481148 -0.650634 -0.323579 -0.404721 0.373397 -0.353578 -0.348428 0.244562 0.263352 0.211941 0.288481 0.238535 0.286844 0.285915 0.320304 0.341444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.257414 -0.208129 -0.212330 0.025736 0.058903 0.481148 -0.175342 -0.035099 -0.166186 0.373397 -0.066734 -0.062513 0.244562 0.00000 2.44112517e+00 1.70498639e+00 2.05350737e-02 1.68227356e+02 3.72962987e+00 1.17830562e+02 -6.26282876e+00 3.85844375e+00 5.92061880e+01 -10.4300 -2.1019 -0.0008 -0.0006 0.0003 9.2277 27.3029 31.8465 65.5508 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 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