Gaussian 09 GINC-KIMIK2064 CBGUSER 000137036 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 45.0158032 0 1 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3FN1C2/rB:;s1s2;/rC:;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3704.inp" -scrdir="/scratch/" chk=000137036.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137036 1 2 3 19 14 12 18.9984033 14.0030740 12.0000000 1 2 0 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 1 2 3 3 1.3379 1.16 estimate D2E/DX2|estimate D2E/DX2 A1 A2 1 1 3 3 2 2 -2 -3 -1 -2 179.9908 estimate D2E/DX2|estimate D2E/DX2 180.0 3.00e-01 1.00e-07 1.00e-06 20 100 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 3 3 3 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= 171 NPrTT= 966 LenC2= 170 LenP2D= 808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 30 RedAO= T EigKep= 1.47D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04867 0.04867 0.79994 R1 R2 A1 A2 2.47329 2.24706 3.14092 3.14159 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00053 0.00000 0.00002 -0.00001 -0.00053 0.00000 2.47331 2.24705 3.14039 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000015 0.000414 0.000254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.961907e-09 Optimization completed. -- Stationary point found. R1 R2 1 2 3 3 1.3088 1.1891 -DE/DX = 0.0|-DE/DX = 0.0 A1 1 3 2 -2 -1 179.9613 -DE/DX|=|0.0 1 0 0 0 45.0158032 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3FN1C2/rB:;s1s2;/rC:;;; 0.000000 2.497900 0.000000 1.337900 1.160000 0.000000 0.0000000 9.9135022 9.9135022 -0.60460 -0.48146 -0.48146 -0.34976 -0.33563 -0.33563 -0.06842 -0.02491 -0.02491 0.22137 0.24315 0.24315 0.35515 0.44059 0.52149 0.52149 0.75207 0.84421 0.84421 0.85019 1.23512 1.78531 22.28947 31.41819 52.82616 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 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 -24.38950 -14.06374 -10.05385 -1.22139 -0.90080 -0.60460 -0.48146 -0.48146 -0.34976 -0.33563 -0.33563 -0.06842 -0.02491 -0.02491 0.22137 0.24315 0.24315 0.35515 0.44059 0.52149 0.52149 0.75207 0.84421 0.84421 0.85019 1.23512 1.78531 22.28947 31.41819 52.82616 0.57958 0.00000 -0.00002 -0.13952 0.01502 0.05490 0.00000 0.00000 -0.00443 0.00000 0.00000 0.04543 0.00000 -0.00004 -0.03337 0.00000 -0.00001 0.00108 0.01538 0.00000 0.00001 -0.04180 0.00002 0.00000 -0.01140 -0.00726 0.14724 0.00096 0.00019 -1.73499 0.46071 -0.00002 -0.00004 -0.18513 0.02045 0.07322 0.00000 0.00000 -0.00599 0.00000 0.00000 0.06095 0.00000 -0.00005 -0.04371 0.00000 -0.00001 -0.00005 0.02173 0.00000 0.00001 -0.06079 0.00003 0.00000 -0.01731 -0.01092 0.24166 0.00040 -0.00004 1.88411 0.00636 0.00020 0.00048 0.55511 -0.07098 -0.22504 0.00000 0.00000 0.01907 0.00000 0.00000 -0.18951 0.00000 0.00015 0.10954 0.00000 0.00001 0.04360 -0.09414 0.00000 -0.00002 0.30246 -0.00021 0.00000 0.10796 0.06265 -1.97782 -0.02321 -0.00391 -0.41176 -0.00411 -0.00069 -0.00106 0.43401 -0.01273 -0.26110 0.00000 0.00001 0.04416 0.00000 0.00003 -0.52506 0.00000 0.00042 0.73102 0.00000 0.00016 -0.41840 -0.04829 0.00000 -0.00008 0.04019 -0.00020 0.00000 0.07165 -0.09079 2.97362 0.03958 0.01215 0.37536 0.00123 0.00001 -0.00015 0.15660 0.01639 0.59140 0.00000 -0.00006 0.14276 0.00000 0.00008 -0.48778 0.00000 0.00037 -0.11207 0.00000 -0.00005 0.36067 -0.10401 0.00000 0.00004 -0.42385 -0.00161 0.00000 0.62224 -0.18792 -0.06651 0.00786 -0.00469 -0.00802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.66219 0.00000 0.00000 -0.37065 0.00000 0.00000 -0.25812 0.00000 0.00000 -0.09576 0.00000 0.00000 0.00000 0.19991 0.00000 0.00000 0.00000 -0.82614 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00000 0.66219 0.00015 0.00000 -0.37065 -0.00022 0.00000 -0.25812 0.00004 0.00000 -0.09576 0.00003 -0.00005 0.00000 0.19991 0.00012 -0.82614 0.00000 -0.00207 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00130 -0.00111 -0.00138 0.02511 0.04638 0.18909 0.00000 -0.00002 0.04001 0.00000 0.00004 -0.40682 0.00000 0.00032 0.03455 0.00000 0.00001 -0.16369 -0.01768 0.00000 -0.00007 1.12759 0.00225 0.00000 -0.83239 0.70437 0.76016 0.04865 0.06287 0.07095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.27516 0.00000 0.00000 -0.19970 0.00000 0.00000 -0.14562 0.00000 0.00000 -0.11666 0.00000 0.00000 0.00000 -0.09247 0.00000 0.00000 0.00000 1.36667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.27516 0.00008 0.00000 -0.19970 -0.00013 0.00000 -0.14562 0.00005 0.00000 -0.11666 -0.00001 0.00003 0.00000 -0.09247 -0.00013 1.36666 0.00000 0.00346 -0.00012 0.00007 0.00000 0.00000 0.00001 0.00000 0.59298 -0.00027 -0.00235 -0.11549 0.02670 0.00000 0.00000 -0.08637 0.00000 -0.00003 0.03281 0.00000 -0.00003 0.04971 0.00000 0.00001 0.03935 0.00837 0.00000 0.00000 0.00406 -0.00013 0.00000 0.05586 0.15229 0.01025 -0.02874 -1.76097 -0.00024 -0.00001 0.44334 -0.00015 -0.00343 -0.14774 0.03382 0.00000 0.00000 -0.11251 0.00000 -0.00004 0.04442 0.00000 -0.00004 0.06174 0.00000 0.00001 0.05238 0.00729 0.00000 0.00000 0.00242 -0.00019 0.00000 0.08199 0.24843 0.01408 0.01900 1.92797 0.00037 0.00004 0.01364 -0.00044 0.01310 0.42985 -0.09120 0.00000 0.00000 0.33956 0.00000 0.00011 -0.15963 0.00000 0.00013 -0.08560 0.00000 -0.00002 -0.16182 0.10853 0.00000 0.00001 0.11122 0.00103 0.00000 -0.44845 -2.28434 -0.06658 0.03848 -0.48841 0.00267 0.00025 -0.01116 0.00098 0.05538 0.18784 -0.06875 0.00000 0.00003 0.47823 0.00000 0.00016 -0.40542 0.00000 0.00036 -2.20323 0.00000 -0.00030 -1.13789 -0.34726 0.00000 0.00000 -0.86026 0.00089 0.00000 -0.37322 5.20691 -0.60797 -0.02085 0.65004 -0.06347 -0.00006 -0.00290 0.00034 -0.01736 -0.25498 0.01981 0.00000 0.00001 0.50955 0.00000 0.00025 0.34962 0.00000 -0.00029 -0.08853 0.00000 -0.00001 -0.24648 -0.28895 0.00000 -0.00008 0.68857 -0.00198 0.00000 0.82244 -0.09774 0.23054 -0.05545 0.01900 0.01068 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14185 0.00000 0.00000 0.52761 0.00000 0.00000 -0.58262 0.00000 0.00000 -0.11453 0.00000 0.00000 0.00000 -0.88376 0.00000 0.00000 0.00000 -0.17813 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.14185 -0.00023 0.00000 0.52761 -0.00045 0.00000 -0.58262 -0.00001 0.00000 -0.11453 0.00003 0.00005 0.00000 -0.88376 -0.00007 -0.17813 0.00000 -0.00049 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00036 0.00361 0.00070 -0.02358 0.03268 -0.04123 0.00000 0.00000 0.12744 0.00000 0.00006 0.25062 0.00000 -0.00024 0.65423 0.00000 0.00009 1.29011 1.33125 0.00000 0.00018 0.18390 0.00052 0.00000 -0.20391 -1.30531 -0.24498 -0.02354 -0.15777 -0.02427 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 0.17316 0.00000 0.00000 -0.48838 0.00000 0.00000 -0.12799 0.00000 0.00000 0.00000 1.48878 0.00000 0.00000 0.00000 0.72069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00037 -0.00007 0.00000 0.17316 -0.00034 0.00000 -0.48838 -0.00007 0.00000 -0.12799 -0.00012 -0.00013 0.00000 1.48878 -0.00006 0.72069 0.00000 0.00176 0.00009 -0.00010 0.00000 0.00001 -0.00001 0.00001 0.00003 0.60016 -0.04041 -0.09139 -0.06149 0.00000 0.00000 0.05959 0.00000 0.00002 -0.07365 0.00000 0.00005 -0.01126 0.00000 0.00000 0.08930 -0.10674 0.00000 0.00000 -0.02687 0.00020 0.00000 -0.07897 -0.01480 0.01102 -1.76085 0.03052 -0.00185 -0.00001 0.00028 0.43445 -0.05027 -0.11380 -0.07954 0.00000 -0.00001 0.07869 0.00000 0.00002 -0.09607 0.00000 0.00007 -0.01521 0.00000 0.00000 0.13348 -0.16768 0.00000 -0.00001 -0.03666 0.00033 0.00000 -0.12843 -0.01630 0.02478 1.92308 -0.04462 0.00368 0.00024 -0.00095 0.01685 0.13921 0.31736 0.26274 0.00000 0.00002 -0.26191 0.00000 -0.00007 0.23561 0.00000 -0.00015 0.04693 0.00000 0.00000 -0.91111 1.31760 0.00000 0.00006 0.09756 -0.00252 0.00000 0.96350 -0.04191 -0.18736 -0.39427 0.03373 -0.01728 0.00132 0.00721 -0.00515 -0.01297 0.11021 0.07393 0.00000 0.00000 -0.14816 0.00000 -0.00002 1.38797 0.00000 -0.00106 1.43204 0.00000 0.00021 2.51855 -0.22613 0.00000 0.00005 0.18276 0.00007 0.00000 -0.00957 -3.48875 -0.73668 0.16171 -0.40867 -0.08329 -0.00039 -0.00141 -0.00067 -0.15045 0.29220 -0.33057 0.00000 0.00000 -0.21548 0.00000 -0.00007 -0.40638 0.00000 0.00031 0.01894 0.00000 -0.00005 0.66592 0.10878 0.00000 0.00001 1.12058 -0.00149 0.00000 0.66258 -0.02485 0.65183 -0.01367 0.04025 0.04398 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.32152 0.00000 0.00000 0.44602 0.00000 0.00000 0.68029 0.00000 0.00000 -0.80001 0.00000 0.00000 0.00000 0.14831 0.00000 0.00000 0.00000 -0.03894 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.32152 -0.00015 0.00000 0.44602 0.00045 0.00000 0.68029 0.00013 0.00000 -0.80001 -0.00004 -0.00003 0.00000 0.14831 -0.00002 -0.03894 0.00000 -0.00018 0.00006 0.00003 0.00001 0.00000 0.00000 -0.00119 0.00307 -0.00070 -0.00611 -0.00708 0.05536 0.00000 -0.00001 0.07340 0.00000 0.00004 -0.04905 0.00000 0.00003 2.25586 0.00000 0.00042 -0.20468 -0.35821 0.00000 -0.00014 -0.12285 -0.00062 0.00000 0.24258 -1.83145 1.12473 0.02655 -0.20308 0.12770 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08443 0.00000 0.00000 0.09118 0.00000 0.00000 0.48370 0.00000 0.00000 1.30166 0.00000 0.00000 0.00000 -0.80360 0.00000 0.00000 0.00000 -0.93024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.08443 -0.00004 0.00000 0.09118 0.00025 0.00000 0.48370 -0.00030 0.00000 1.30166 -0.00002 0.00002 0.00000 -0.80360 0.00009 -0.93024 0.00000 -0.00232 0.00021 0.00010 0.00000 0.00002 0.00001 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13107 0.86120 1.04338 0.89280 1.06466 1.41594 1.41594 0.30976 0.48112 0.48112 1.16054 0.82948 0.95983 0.76798 1.01436 0.84269 0.84269 0.16198 0.22957 0.22957 1.17447 0.81448 0.78112 0.17043 0.80593 0.86509 0.86509 0.05655 0.16559 0.16559 -1.6078 0.0000 0.0001 1.6078 -19.3506 -15.0425 -15.0425 0.0000 -0.0001 0.0000 -2.8721 1.4360 1.4360 0.0000 -0.0001 0.0000 -7.8454 0.0000 -0.0016 -1.2150 0.0000 -0.0006 -1.2150 0.0000 -0.0005 0.0000 -117.6702 -12.1335 -12.1335 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -20.2891 -20.2891 -4.0445 0.0000 -0.0001 0.0000 0 0 0 45.0158032 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3FN1C2/rB:;s1s2;/rC:;;; 0.000000 2.497901 0.000000 1.308809 1.189092 0.000000 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= 30 30 30 30 30 MxSgAt= 3 MxSgA2= 3. 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 3 3 3 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 3 3 3 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= 171 NPrTT= 966 LenC2= 170 LenP2D= 806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 30 RedAO= T EigKep= 1.52D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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= 30 30 30 30 30 MxSgAt= 3 MxSgA2= 3. 1 Closed 1 0 1 -192.323422276468 -192.040832658598 0.282589617870 -192.196142545106 -0.155309886507 -192.415450404819 -0.219307859714 -192.420651379073 -0.005200974254 -192.420776697112 -0.000125318039 -192.420779591682 -0.000002894570 -192.420779700922 -0.000000109239 -192.420754469068 0.000025231854 -192.420754471686 -0.000000002618 -192.420754470754 0.000000000932 -192.420754472178 -0.000000001424 -192.420754472327 -0.000000000149 -192.420754472334 -0.000000000008 -192.420754472334 0.000000000000 -192.420754472 15 1.916819650169e+02 -5.617730103663e+02 1.238054258578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=989957. IVT= 21616 IEndB= 21616 NGot= 402653184 MDV= 402523224 LenX= 402523224 LenY= 402521883 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.32565440e-01 -1.73932388e-17 2.99279118e-05 1 2 3 9 7 6 0.012813958 0.000000000 0.000007013 0.078493524 0.000000000 0.000000269 -0.091307482 0.000000000 -0.000007282 0.091307482 0.040362919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -192.423215721138 -192.423218937975 -0.000003216837 -192.423204037367 0.000014900608 -192.423225600561 -0.000021563194 -192.423227082264 -0.000001481703 -192.423227108664 -0.000000026399 -192.423227110278 -0.000000001614 -192.423227110282 -0.000000000004 -192.423227110 8 1.916358993414e+02 -5.617080374815e+02 1.237780672431e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=989957. IVT= 21616 IEndB= 21616 NGot= 402653184 MDV= 402523224 LenX= 402523224 LenY= 402521883 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= 465 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 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 -24.394515 -14.064855 -10.056305 -1.238700 -0.885642 -0.612696 -0.490777 -0.490777 -0.351454 -0.327133 -0.327133 -0.056370 -0.031570 -0.031569 0.220056 0.243318 0.243318 0.365829 0.443373 0.519744 0.519744 0.719032 0.826159 0.843046 0.843047 1.232619 1.784423 22.283341 31.408054 52.824916 37.167277 22.048788 15.953867 3.728368 2.309201 3.126810 2.710934 2.710934 2.139952 1.960909 1.960909 2.834779 2.191075 2.191096 0.953015 1.146437 1.146438 2.472274 1.806927 2.086040 2.086040 3.744874 4.157482 3.250868 3.250881 3.855793 6.218495 57.412424 80.061721 135.443002 1.916358993414D+02 PT38.800S 2017-07-12T05:30:20.000+02:00 Mulliken charges: 1 1 2 3 F N C -0.097003 -0.038671 0.135675 0.00000 -0.61270 -0.49078 -0.49078 -0.35145 -0.32713 -0.32713 -0.05637 -0.03157 -0.03157 0.22006 0.24332 0.24332 0.36583 0.44337 0.51974 0.51974 0.71903 0.82616 0.84305 0.84305 1.23262 1.78442 22.28334 31.40805 52.82492 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 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 -24.39451 -14.06486 -10.05630 -1.23870 -0.88564 -0.61270 -0.49078 -0.49078 -0.35145 -0.32713 -0.32713 -0.05637 -0.03157 -0.03157 0.22006 0.24332 0.24332 0.36583 0.44337 0.51974 0.51974 0.71903 0.82616 0.84305 0.84305 1.23262 1.78442 22.28334 31.40805 52.82492 0.57957 0.00000 -0.00003 -0.13869 0.01539 0.05652 0.00000 0.00000 -0.00480 0.00000 -0.00001 0.04644 0.00000 -0.00026 -0.03345 0.00000 -0.00002 -0.00154 0.01471 0.00000 0.00002 -0.04290 0.00382 0.00000 -0.00004 -0.00544 0.14740 0.00052 0.00000 -1.73500 0.46070 -0.00001 -0.00005 -0.18409 0.02094 0.07534 0.00000 0.00000 -0.00652 0.00000 -0.00001 0.06237 0.00000 -0.00035 -0.04378 0.00000 -0.00003 -0.00358 0.02078 0.00000 0.00003 -0.06186 0.00627 0.00000 -0.00006 -0.00801 0.24225 0.00041 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0.00002 0.00000 0.59301 -0.00020 -0.00203 -0.11502 0.02696 0.00000 -0.00001 -0.08712 0.00000 -0.00007 0.03406 0.00000 -0.00019 0.04978 0.00000 0.00004 0.03906 0.00930 0.00000 0.00000 0.01369 -0.05512 0.00000 0.00022 0.15110 0.00793 -0.02693 -1.76096 -0.00003 -0.00001 0.44336 -0.00010 -0.00297 -0.14723 0.03420 0.00000 -0.00001 -0.11338 0.00000 -0.00009 0.04609 0.00000 -0.00026 0.06187 0.00000 0.00005 0.05187 0.00864 0.00000 0.00000 0.01637 -0.08156 0.00000 0.00032 0.24654 0.01035 0.01775 1.92727 0.00001 0.00004 0.01345 -0.00044 0.01104 0.43062 -0.09303 0.00000 0.00002 0.34166 0.00000 0.00028 -0.16394 0.00000 0.00092 -0.08849 0.00000 -0.00012 -0.16086 0.09577 0.00000 0.00003 0.02267 0.47972 0.00000 -0.00197 -2.26829 -0.03671 0.03373 -0.48431 0.00340 0.00019 -0.01103 0.00138 0.05681 0.20305 -0.07262 0.00000 0.00013 0.47860 0.00000 0.00039 -0.44098 0.00000 0.00263 -2.14758 0.00000 -0.00130 -1.07613 -0.28695 0.00000 -0.00002 -0.76072 0.09915 0.00000 -0.00036 5.12467 -0.61171 -0.02671 0.64114 -0.06126 -0.00004 -0.00270 0.00029 -0.01724 -0.24937 0.01968 0.00000 0.00003 0.50195 0.00000 0.00074 0.37005 0.00000 -0.00214 -0.07560 0.00000 -0.00003 -0.27612 -0.25960 0.00000 -0.00032 0.81461 -0.66431 0.00000 0.00244 -0.10101 0.20732 -0.05016 0.01655 0.00970 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.12209 0.00000 0.00000 0.53346 0.00000 0.00000 -0.57912 0.00000 0.00000 -0.11755 0.00000 0.00000 0.00000 -0.88224 0.00000 0.00000 0.00000 -0.17858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00003 0.00000 0.12209 -0.00065 0.00000 0.53346 -0.00321 0.00000 -0.57911 -0.00002 0.00000 -0.11755 0.00015 0.00019 0.00000 -0.88224 -0.00034 -0.00048 0.00000 -0.17858 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00035 0.00359 0.00045 -0.02576 0.02641 -0.03899 0.00000 -0.00002 0.12664 0.00000 0.00020 0.28781 0.00000 -0.00178 0.66987 0.00000 0.00042 1.30668 1.26150 0.00000 0.00075 0.06463 0.28614 0.00000 -0.00093 -1.32554 -0.22123 -0.02008 -0.15920 -0.02270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00213 0.00000 0.00000 0.17963 0.00000 0.00000 -0.46780 0.00000 0.00000 -0.14479 0.00000 0.00000 0.00000 1.46958 0.00000 0.00000 0.00000 0.71100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00213 -0.00020 0.00000 0.17963 -0.00245 0.00000 -0.46780 -0.00027 0.00000 -0.14479 -0.00052 -0.00052 0.00000 1.46958 -0.00019 0.00246 0.00000 0.71100 0.00036 -0.00043 0.00001 0.00005 -0.00005 0.00001 0.00002 0.60020 -0.04260 -0.08947 -0.06110 0.00000 -0.00002 0.06028 0.00000 0.00003 -0.07278 0.00000 0.00037 -0.01272 0.00000 0.00000 0.09031 -0.11241 0.00000 -0.00002 -0.03562 0.06648 0.00000 -0.00020 -0.01295 0.01226 -1.76083 0.02824 -0.00145 0.00000 0.00025 0.43445 -0.05296 -0.11160 -0.07891 0.00000 -0.00002 0.07952 0.00000 0.00004 -0.09490 0.00000 0.00049 -0.01721 0.00000 -0.00001 0.13480 -0.17629 0.00000 -0.00003 -0.05022 0.10923 0.00000 -0.00033 -0.01230 0.02838 1.92269 -0.04137 0.00298 0.00027 -0.00080 0.01679 0.14776 0.31428 0.26317 0.00000 0.00007 -0.26441 0.00000 -0.00015 0.22359 0.00000 -0.00111 0.05296 0.00000 0.00000 -0.90979 1.36450 0.00000 0.00024 0.17340 -0.86628 0.00000 0.00232 -0.05893 -0.24030 -0.39219 0.02895 -0.02027 0.00139 0.00704 -0.00530 -0.01588 0.10739 0.06642 0.00000 -0.00002 -0.16344 0.00000 0.00000 1.46562 0.00000 -0.00806 1.36615 0.00000 0.00094 2.41848 -0.33554 0.00000 0.00024 0.04621 0.10091 0.00000 -0.00025 -3.42129 -0.75073 0.16332 -0.39844 -0.08770 -0.00036 -0.00127 -0.00126 -0.16029 0.28631 -0.32749 0.00000 0.00000 -0.22209 0.00000 -0.00018 -0.37745 0.00000 0.00206 0.02163 0.00000 -0.00016 0.67380 0.13855 0.00000 0.00003 1.22231 -0.42871 0.00000 0.00203 -0.05073 0.64172 -0.00413 0.03450 0.04370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.31442 0.00000 0.00000 0.44977 0.00000 0.00000 0.68422 0.00000 0.00000 -0.79877 0.00000 0.00000 0.00000 0.13153 0.00000 0.00000 0.00000 -0.04526 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00010 -0.00003 0.00000 0.31442 -0.00038 0.00000 0.44977 0.00344 0.00000 0.68421 0.00055 0.00000 -0.79877 -0.00013 -0.00011 0.00000 0.13153 -0.00010 0.00014 0.00000 -0.04526 0.00025 0.00012 0.00002 0.00001 0.00001 -0.00116 0.00312 -0.00075 -0.00470 -0.00610 0.05806 0.00000 -0.00006 0.06991 0.00000 0.00013 -0.04900 0.00000 0.00026 2.24994 0.00000 0.00175 -0.18460 -0.35484 0.00000 -0.00057 -0.11456 -0.24590 0.00000 0.00075 -1.83161 1.12287 0.02812 -0.20417 0.12656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07845 0.00000 0.00000 0.10150 0.00000 0.00000 0.46033 0.00000 0.00000 1.31079 0.00000 0.00000 0.00000 -0.76805 0.00000 0.00000 0.00000 -0.92837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.07845 -0.00011 0.00000 0.10150 0.00203 0.00000 0.46032 -0.00125 0.00000 1.31079 -0.00011 0.00007 0.00000 -0.76805 0.00034 -0.00300 0.00000 -0.92837 0.00090 0.00042 -0.00001 0.00009 0.00005 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13104 0.86122 1.04308 0.88475 1.08432 1.41304 1.41304 0.29848 0.47531 0.47531 1.16060 0.82947 0.96317 0.78945 0.98785 0.84135 0.84135 0.16568 0.24136 0.24136 1.17447 0.81449 0.78543 0.16634 0.80667 0.85880 0.85880 0.05349 0.17015 0.17015 Mulliken charges: 1 1 2 3 F N C -0.079586 -0.061620 0.141206 0.00000 -6.84314922e-01 -6.50238923e-15 1.03793462e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7394 0.0000 0.0003 1.7394 -19.3031 -15.1291 -15.1291 0.0000 -0.0002 0.0000 -2.7827 1.3913 1.3913 0.0000 -0.0002 0.0000 -8.0111 0.0000 -0.0020 -1.3796 0.0000 -0.0007 -1.3796 0.0000 -0.0007 0.0000 -117.6147 -12.3562 -12.3562 0.0000 0.0010 0.0000 0.0000 -0.0001 0.0000 -20.3513 -20.3513 -4.1187 0.0000 0.0000 0.0000 0 -192.4232271 2.857E-9 0.006059 -2.0688591,1.0344295,1.0344296,0.,-0.0001381,0. CS [SG(C1F1N1)] -0.6843149 0. 0.0001038 @ -0.012863935 0.000000000 0.000021368 0.012840281 0.000000000 0.000023521 0.000023654 0.000000000 -0.000044889 45.0158032 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3FN1C2/rB:;s1s2;/rC:;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000137036 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 2 C*V[C*(FCN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 45.0158032 0 1 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3FN1C2/rB:;s1s2;/rC:;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5343.inp" -scrdir="/scratch/" chk=000137036-Freq.chk nprocshared=8 mem=21GB #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 000137036 1 2 3 19 14 12 18.9984033 14.0030740 12.0000000 1 2 0 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| 0.012864 0.006059 0.021596 0.009281 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.477912e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 53.8708584441 30 72 30 11 11 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 3 3 3 1.00e+00 60 F 0 0 0 45.0158032 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3FN1C2/rB:;s1s2;/rC:;;; 0.000000 2.497900 0.000000 1.308809 1.189091 0.000000 CFN C*V 4 C2V 4 C1 1 0 0 0 45.0158032 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3FN1C2/rB:;s1s2;/rC:;;; 0.0000000 9.9398030 9.9398030 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= 171 NPrTT= 966 LenC2= 170 LenP2D= 806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 30 RedAO= T EigKep= 3.05D-02 NBF= 18 0 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 18 0 6 6 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= 30 30 30 30 30 MxSgAt= 3 MxSgA2= 3. 1 = 1.15D-01 ExpMax= 9.99D+03 ExpMxC= 1.51D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI) (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) Closed 1 0 1 -192.321520242196 -192.312663015538 0.008857226658 -192.413913461186 -0.101250445648 -192.420437037833 -0.006523576648 -192.423199041749 -0.002762003916 -192.423242465737 -0.000043423988 -192.423244189171 -0.000001723434 -192.423227104033 0.000017085138 -192.423227003317 0.000000100716 -192.423227113436 -0.000000110119 -192.423227113786 -0.000000000350 -192.423227113818 -0.000000000033 -192.423227113830 -0.000000000011 -192.423227114 13 1.916359018269e+02 -5.617080690101e+02 1.237780816253e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=992111. IVT= 21790 IEndB= 21790 NGot= 2818572288 MDV= 2818513290 LenX= 2818513290 LenY= 2818511949 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 3. Will process 4 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 2818572224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=969898. 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 1.74D-15 8.33D-09 XBig12= 5.46D+01 4.63D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.74D-15 8.33D-09 XBig12= 6.01D+01 3.75D+00. 9 vectors produced by pass 2 Test12= 1.74D-15 8.33D-09 XBig12= 3.48D-01 2.22D-01. 9 vectors produced by pass 3 Test12= 1.74D-15 8.33D-09 XBig12= 4.86D-04 1.09D-02. 5 vectors produced by pass 4 Test12= 1.74D-15 8.33D-09 XBig12= 1.40D-07 1.93D-04. 3 vectors produced by pass 5 Test12= 1.74D-15 8.33D-09 XBig12= 1.08D-10 3.26D-06. 1 vectors produced by pass 6 Test12= 1.74D-15 8.33D-09 XBig12= 3.11D-14 6.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 45 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 14.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 8.492 0.000 8.492 0.000 0.000 25.157 11.390 0.000 11.390 0.000 0.000 69.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16.900S 2017-07-12T05:30:24.000+02:00 -24.39451 -14.06486 -10.05630 -1.23870 -0.88564 -0.61270 -0.49078 -0.49078 -0.35145 -0.32713 -0.32713 -0.05637 -0.03157 -0.03157 0.22006 0.24332 0.24332 0.36583 0.44337 0.51974 0.51974 0.71903 0.82616 0.84305 0.84305 1.23262 1.78442 22.28334 31.40805 52.82492 1-SG. Mulliken charges: 1 1 2 3 F N C -0.079586 -0.061620 0.141205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 F N C -0.079586 -0.061620 0.141205 0.00000 1-SG. -1.41321645e-20 -8.88829614e-33 -6.84314983e-01 8.49232440e+00 -3.82040621e-12 8.49232440e+00 1.17968412e-10 1.30303459e-10 2.51569376e+01 -95.0336 -95.0336 -0.0017 -0.0017 -0.0016 414.0969 414.0969 1001.2557 2283.9410 1 2 3 4 PI|PI|SG|SG 414.0940 414.0940 1001.2557 2283.9410 12.8023 12.8023 16.1404 12.6965 1.2934 1.2934 9.5336 39.0216 2.2399 2.2399 47.3106 74.1201 9 7 6 0.00 0.26 0.00 0.00 0.40 0.00 0.00 -0.88 0.00 0.26 0.00 0.00 0.40 0.00 0.00 -0.88 0.00 0.00 0.00 0.00 0.68 0.00 0.00 -0.66 0.00 0.00 -0.32 0.00 0.00 0.13 0.00 0.00 0.54 0.00 0.00 -0.83 298.150 1.00000 1 2 3 9 7 6 18.99840 14.00307 12.00000 45.00148 0.00000 181.56710 181.56710 0.0 1.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 1 24603.5 595.79 595.79 1440.58 3286.08 0.009371 0.012360 0.013304 -0.012370 -192.413856 -192.410867 -192.409923 -192.435597 7.756 8.227 54.036 0.000 0.000 0.000 0.889 2.981 37.338 0.592 1.987 14.780 6.275 3.259 1.918 1 0.778 1.440 0.912 2 0.778 1.440 0.912 0.489620e+06 5.689859 13.101385 0.100046e+11 10.000202 23.026315 0.660206e-04 -4.180321 -9.625544 1 0.425939e+00 -0.370653 -0.853459 2 0.425939e+00 -0.370653 -0.853459 0.134903e+01 0.130022 0.299386 1 0.115683e+01 0.063269 0.145682 2 0.115683e+01 0.063269 0.145682 0.100000e+01 0.000000 0.000000 0.118658e+08 7.074295 16.289167 0.625007e+03 2.795885 6.437763 000137036 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.7394 1.7394 -15.1291 -15.1291 -19.7107 0.0000 0.0000 0.0000 1.5272 1.5272 -3.0544 0.0000 0.0000 0.0000 0.0000 0.0000 -14.8679 0.0000 0.0000 -3.1522 0.0000 0.0000 -3.1522 0.0000 -12.3562 -12.3562 -122.9705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -4.1187 -20.8823 -20.8823 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI) 0 1-SG -192.4232271 8.945E-9 0.006059 0.009371 0.0123601 C*V [C*(F1C1N1)] -0.684315 0. -0.0000071 -0.908058 0. -0.0000103 0. 0.0850908 0. -0.0000103 0. 0.0850908 -0.0762719 0. 0.0000014 0. -0.2109194 0. 0.0000014 0. -0.2109194 0.9843299 0. 0.0000089 0. 0.1258287 0. 0.0000089 0. 0.1258287 25.1569376|0.|8.4923244|0.0001731|0.|8.4923244 0.49621948 0. 0.00993220 0.00000505 0. 0.00993220 0.01282683 0. -0.00000004 1.07102173 0. 0.01687380 0. 0. 0.01282557 -0.00000004 0. 0.01687380 0.00001099 0. 0.01282557 -0.50904631 0. -0.00000501 -1.08384856 0. -0.00001095 1.59289486 0. -0.02680600 0. 0. -0.02969936 0. 0. 0.05650536 -0.00000501 0. -0.02680600 -0.00001095 0. -0.02969936 0.00001596 0. 0.05650536 0.01286392 0. 0.00000013 -0.01284166 0. -0.00000013 -0.00002226 0. 0. -0.012863919 0.000000000 -0.000000134 0.012841659 0.000000000 0.000000133 0.000022260 0.000000000 0.000000000 45.0158032 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3FN1C2/rB:;s1s2;/rC:;;;