Gaussian 09 GINC-KIMIK2064 CBGUSER 000189819 EM64L-G09RevD.01 24-Oct-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 182.11849999999993 0 1 AuxInfo=1/0/N:8,9,11,12,14,7,10,13,5,6,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.2,12.2,13.2,14.1/rA:19O1N2N2N2N1N1C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3;s4;;s7;s7;s2;s8s10;s9s10;s1s7;s3s13;s8;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13873.inp" -scrdir="/scratch/" chk=000189819.chk nprocshared=4 mem=3GB #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 000189819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 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 (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 1 2 2 3 3 4 7 7 7 8 8 9 9 10 10 11 12 13 14 13 4 10 5 14 6 8 9 13 11 15 12 16 11 12 17 18 14 19 1.2125 1.2488 1.44 1.1262 1.3058 1.1369 1.4003 1.4003 1.5017 1.3959 1.0913 1.3959 1.0913 1.4056 1.4056 1.0902 1.0902 1.4647 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 9 7 7 11 7 7 12 2 2 11 8 8 10 9 9 10 1 1 7 3 3 13 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 9 13 13 11 15 15 12 16 16 11 12 12 10 17 17 10 18 18 7 14 14 13 19 19 123.2377 120.7584 119.6139 119.6139 119.9075 120.1695 119.9216 119.9075 120.1693 119.9218 119.2799 119.2799 121.1611 119.1309 120.5116 120.343 119.1309 120.5118 120.3428 122.9004 123.1934 113.9062 122.1019 120.1188 117.7793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 5 2 5 2 3 4 3 4 14 6 14 6 1 19 1 19 -1 -1 -2 -2 180.2368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 191.5681 180.0061 180.0036 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 4 4 9 9 13 13 8 8 13 13 8 8 9 9 7 7 15 15 7 7 16 16 2 2 12 12 2 2 11 11 1 1 7 7 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 10 10 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 11 12 11 15 11 15 12 16 12 16 1 14 1 14 10 17 10 17 10 18 10 18 8 17 8 17 9 18 9 18 3 19 3 19 -92.9961 92.9997 0.7143 -178.8541 179.3549 -0.2135 -0.714 178.8544 -179.3546 0.2138 -89.3017 90.6844 89.3547 -90.6593 -0.3508 -178.9674 179.2186 0.602 0.3503 178.967 -179.2191 -0.6025 -173.8927 4.7263 -0.0047 178.6143 173.893 -4.7261 0.005 -178.6141 0.0006 179.9969 -179.9854 0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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 19 19 19 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= 23745 LenC2= 3968 LenP2D= 13943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.66D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00751 0.00911 0.01625 0.01800 0.01967 0.02029 0.02069 0.02094 0.02117 0.02197 0.02277 0.02361 0.03703 0.04087 0.07228 0.09798 0.11866 0.12258 0.15301 0.15963 0.16016 0.16080 0.19893 0.21010 0.22563 0.22678 0.22915 0.23594 0.24872 0.26120 0.29462 0.33299 0.34453 0.34643 0.34705 0.34791 0.35031 0.36723 0.39359 0.41565 0.42745 0.43515 0.45136 0.47245 0.48314 0.59128 0.66482 0.80230 1.08057 1.45167 RFO step: Lambda=-1.27818696D-07. 1 2 3 0.00112769 0.00000169 0.00000000 0.00000092 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.40920 2.39509 2.70009 2.22424 2.50776 2.24073 2.68747 2.68620 2.84052 2.65135 2.06883 2.65609 2.06837 2.68823 2.67902 2.07131 2.06680 2.78666 2.05744 2.11821 2.06934 2.03914 2.17469 2.11640 2.05403 2.11275 2.10955 2.11384 2.05973 2.16648 2.01957 2.09713 2.08346 2.09795 2.10178 2.09047 2.11705 2.07566 2.11297 2.12163 2.04857 2.06553 2.03331 2.18408 3.04876 3.32939 3.13946 3.17418 -0.00042 -3.13936 0.00527 -3.13483 3.14020 0.00009 -0.00358 3.12514 -3.13794 -0.00923 -0.08079 3.05447 3.05369 -0.09423 -0.00248 3.13917 3.13758 -0.00396 -0.00085 3.13797 -3.12995 0.00887 -3.14091 0.00063 -0.00207 3.13946 -3.14040 0.00389 0.00372 -3.13516 -0.01569 3.10015 3.13227 -0.03508 0.00004 0.00018 -0.00001 0.00004 0.00001 0.00005 -0.00002 0.00004 0.00000 0.00004 0.00000 -0.00007 0.00001 -0.00004 0.00005 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00007 0.00001 -0.00008 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00005 0.00001 0.00005 0.00013 0.00000 -0.00001 0.00006 0.00003 -0.00007 0.00002 0.00008 0.00002 0.00000 -0.00003 -0.00001 -0.00006 0.00009 -0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00005 0.00006 0.00002 0.00006 -0.00008 -0.00002 0.00003 -0.00001 -0.00002 0.00009 -0.00007 0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00003 0.00008 0.00002 -0.00011 -0.00005 -0.00001 0.00007 0.00011 0.00005 0.00005 0.00011 -0.00101 -0.00086 -0.00024 0.00004 -0.00005 0.00023 0.00007 0.00009 -0.00013 -0.00011 -0.00016 -0.00048 0.00004 -0.00028 0.00034 0.00029 0.00005 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 -0.00011 -0.00006 -0.00028 -0.00022 -0.00003 -0.00001 0.00011 0.00014 -0.00086 0.00000 -0.00053 0.00032 0.00000 0.00019 -0.00002 0.00002 0.00003 0.00003 -0.00004 0.00006 -0.00007 0.00008 0.00000 -0.00014 0.00003 -0.00005 0.00010 0.00001 0.00001 0.00003 0.00003 -0.00021 0.00002 0.00006 -0.00009 -0.00002 0.00008 -0.00006 -0.00002 -0.00007 0.00009 0.00010 -0.00007 -0.00003 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00006 0.00010 0.00012 -0.00022 0.00006 -0.00003 -0.00002 -0.00013 0.00005 0.00031 0.00035 0.00105 0.00053 0.00053 -0.00011 0.00034 -0.00030 -0.00033 -0.00047 -0.00013 -0.00027 -0.00167 -0.00088 -0.00186 -0.00107 -0.00053 -0.00040 0.00014 0.00026 0.00013 0.00008 0.00027 0.00022 -0.00022 -0.00034 0.00032 0.00020 0.00037 0.00041 -0.00012 -0.00008 -0.00093 -0.00035 -0.00172 -0.00114 0.00005 0.00033 -0.00002 0.00001 0.00009 0.00005 -0.00011 0.00007 0.00001 0.00010 0.00000 -0.00017 0.00002 -0.00011 0.00019 0.00000 0.00004 -0.00001 0.00003 -0.00023 0.00002 0.00001 -0.00003 0.00000 0.00014 -0.00014 -0.00004 -0.00005 0.00009 0.00008 0.00001 -0.00010 0.00003 -0.00002 0.00000 0.00009 0.00000 -0.00009 0.00018 0.00015 -0.00032 0.00001 -0.00004 0.00006 -0.00003 0.00011 0.00036 0.00046 0.00003 -0.00033 0.00029 -0.00007 0.00029 -0.00007 -0.00025 -0.00038 -0.00025 -0.00038 -0.00182 -0.00135 -0.00182 -0.00135 -0.00018 -0.00011 0.00018 0.00025 0.00012 0.00005 0.00024 0.00017 -0.00033 -0.00040 0.00004 -0.00003 0.00033 0.00040 -0.00001 0.00006 -0.00178 -0.00035 -0.00226 -0.00082 2.40924 2.39542 2.70006 2.22425 2.50785 2.24078 2.68736 2.68628 2.84053 2.65145 2.06882 2.65592 2.06840 2.68812 2.67921 2.07131 2.06684 2.78665 2.05747 2.11798 2.06936 2.03914 2.17466 2.11640 2.05417 2.11261 2.10951 2.11379 2.05981 2.16656 2.01959 2.09704 2.08349 2.09792 2.10177 2.09056 2.11705 2.07558 2.11315 2.12178 2.04824 2.06554 2.03327 2.18413 3.04873 3.32949 3.13981 3.17464 -0.00039 -3.13969 0.00556 -3.13490 3.14049 0.00003 -0.00383 3.12476 -3.13820 -0.00961 -0.08261 3.05312 3.05187 -0.09558 -0.00266 3.13906 3.13776 -0.00370 -0.00074 3.13802 -3.12971 0.00904 -3.14124 0.00023 -0.00203 3.13943 -3.14007 0.00430 0.00372 -3.13510 -0.01748 3.09981 3.13001 -0.03589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000030 0.006402 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.917300e-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 1 2 2 3 3 4 7 7 7 8 8 9 9 10 10 11 12 13 14 13 4 10 5 14 6 8 9 13 11 15 12 16 11 12 17 18 14 19 1.2749 1.2674 1.4288 1.177 1.327 1.1857 1.4221 1.4215 1.5031 1.403 1.0948 1.4055 1.0945 1.4225 1.4177 1.0961 1.0937 1.4746 1.0887 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 4 8 8 9 7 7 11 7 7 12 2 2 11 8 8 10 9 9 10 1 1 7 3 3 13 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 9 13 13 11 15 15 12 16 16 11 12 12 10 17 17 10 18 18 7 14 14 13 19 19 121.3646 118.5645 116.8339 124.6004 121.2606 117.6875 121.0518 120.8684 121.114 118.0136 124.1299 115.713 120.157 119.3735 120.2036 120.4229 119.7752 121.2978 118.9268 121.0642 121.5605 117.3743 118.3463 116.5 125.1385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 5 2 5 3 4 3 14 6 14 1 19 1 -1 -1 -2 174.6809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 190.7598 179.8776 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 4 4 9 9 13 13 8 8 13 13 8 8 9 9 7 7 15 15 7 7 16 16 2 2 12 12 2 2 11 11 1 1 7 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 10 10 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 11 12 11 15 11 15 12 16 12 16 1 14 1 14 10 17 10 17 10 18 10 18 8 17 8 17 9 18 9 18 3 19 3 -0.0239 -179.8722 0.302 -179.6128 179.9201 0.0053 -0.205 179.057 -179.791 -0.5289 -4.6288 175.0083 174.9637 -5.3992 -0.142 179.8613 179.7699 -0.2268 -0.0488 179.7925 -179.3331 0.5081 -179.9608 0.036 -0.1189 179.8778 -179.9319 0.2231 0.2134 -179.6316 -0.8992 177.6256 179.4656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11849999999993 AuxInfo=1/0/N:8,9,11,12,14,7,10,13,5,6,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.2,12.2,13.2,14.1/rA:19O1N2N2N2N1N1C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3;s4;;s7;s7;s2;s8s10;s9s10;s1s7;s3s13;s8;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.425423 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6PY 6PZ 3 N 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13246 0.85921 0.97630 0.83752 1.27283 1.14467 0.98569 0.35841 0.24756 0.34627 1.15957 0.83057 0.86502 0.79192 0.91740 0.90952 1.12255 0.06326 0.16750 0.33561 1.15945 0.83059 0.90098 0.46097 1.06080 0.97387 1.01397 -0.04298 0.26434 0.29090 1.15944 0.83065 0.89623 0.43832 1.03836 0.99241 1.01770 0.13713 0.17520 0.29986 1.16044 0.82953 0.95572 0.82139 0.99474 0.70713 0.98353 0.14364 0.14036 0.22635 1.16038 0.82961 0.94943 0.80381 0.86999 0.88498 0.95337 0.17415 0.17387 0.23604 1.17431 0.81395 0.75764 0.39750 0.90707 0.79013 0.92760 -0.10109 0.21515 -0.19836 1.17437 0.81404 0.75462 0.53473 0.92606 0.76090 0.93985 0.06922 0.23459 0.14294 1.17437 0.81404 0.75462 0.53473 0.92606 0.76091 0.93985 0.06918 0.23460 0.14295 1.17438 0.81404 0.76484 0.36984 0.79159 0.83152 0.95515 -0.11157 0.21957 -0.13789 1.17437 0.81404 0.75459 0.53257 0.92939 0.76590 0.93228 0.07786 0.23313 0.13488 1.17437 0.81404 0.75459 0.53257 0.92939 0.76590 0.93227 0.07788 0.23312 0.13487 1.17449 0.81383 0.78994 0.32066 0.92965 0.87567 0.72549 0.11167 0.05275 0.18675 1.17409 0.81446 0.74084 0.42942 0.77182 0.94726 0.97679 0.04710 0.14726 0.31073 0.51547 0.22847 0.51547 0.22848 0.51350 0.22787 0.51350 0.22788 0.49895 0.21321 -0.4141 -2.8100 0.0018 2.8404 -101.3108 -85.9496 -70.3419 11.1323 -0.0048 0.0034 -15.4434 -0.0821 15.5256 11.1323 -0.0048 0.0034 -26.8942 -19.0592 -0.0095 -13.0594 6.3374 0.0128 3.9517 3.1350 0.0101 0.0029 -5331.2122 -387.2713 -287.0929 197.2229 0.0481 77.4006 0.0147 0.1006 0.0330 -907.4872 -754.6112 -122.2774 0.0262 0.0083 3.2697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 AuxInfo=1/0/N:8,9,11,12,14,7,10,13,5,6,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.2,12.2,13.2,14.1/rA:19O1N2N2N2N1N1C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3;s4;;s7;s7;s2;s8s10;s9s10;s1s7;s3s13;s8;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.485393 0.000000 2.773250 7.916106 0.000000 7.090504 1.267427 8.825224 0.000000 3.435969 9.056181 1.177017 9.930146 0.000000 7.958794 2.442320 9.865862 1.185743 10.944606 0.000000 2.421245 4.265076 3.752393 5.086764 4.843781 6.114329 0.000000 2.810134 3.777306 4.896663 4.284899 5.885822 5.159710 1.422149 0.000000 3.730596 3.710806 4.319552 4.785703 5.490004 5.930125 1.421478 2.444649 0.000000 5.073084 1.428824 6.521501 2.352238 7.650145 3.487914 2.838894 2.439283 2.442214 0.000000 4.212592 2.519129 6.174052 2.888220 7.214479 3.764876 2.462088 1.403032 2.830336 1.422548 0.000000 4.879034 2.410193 5.724366 3.588404 6.893893 4.767990 2.458926 2.822939 1.405542 1.417678 2.461652 0.000000 1.274891 5.767144 2.407049 6.553327 3.412852 7.540779 1.503139 2.492360 2.589721 4.339704 3.802176 3.866373 0.000000 2.401640 6.613701 1.327048 7.559323 2.501377 8.627172 2.544081 3.821817 2.993887 5.234248 5.003083 4.398537 1.474635 0.000000 2.419754 4.689875 4.953025 5.001066 5.792237 5.721131 2.160531 1.094776 3.425445 3.441890 2.179821 3.917342 2.635723 4.099494 0.000000 4.116647 4.559035 3.957306 5.715661 5.124453 6.884610 2.196945 3.448487 1.094536 3.421889 3.924525 2.149113 2.856466 2.684500 4.342359 0.000000 4.850103 2.789391 7.067521 2.648184 8.051404 3.218025 3.453646 2.171917 3.926427 2.191847 1.096092 3.456596 4.664259 5.962439 2.519168 5.020593 0.000000 5.862479 2.587751 6.379582 3.854809 7.555588 5.027671 3.456720 3.916434 2.183780 2.169320 3.444822 1.093704 4.768512 5.064979 5.010947 2.488006 4.350232 0.000000 3.401525 6.430235 2.058103 7.493332 3.175364 8.620226 2.827827 4.233259 2.726618 5.143337 5.210437 4.072640 2.282113 1.088750 4.740079 2.054129 6.251631 4.532900 0.000000 3.0379183 0.2592757 0.2389666 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= 144 144 144 144 144 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 23745 LenC2= 3947 LenP2D= 13859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.69D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -655.568800928038 -654.669346449692 0.899454478347 -655.545530259189 -0.876183809498 -655.283505007293 0.262025251897 -655.847019421177 -0.563514413884 -655.847516865488 -0.000497444311 -655.848762337719 -0.001245472231 -655.849486144322 -0.000723806603 -655.849679381916 -0.000193237594 -655.849774787298 -0.000095405382 -655.849785777553 -0.000010990255 -655.849751861480 0.000033916073 -655.849750111006 0.000001750474 -655.849752213291 -0.000002102285 -655.849752141471 0.000000071820 -655.849752260282 -0.000000118811 -655.849752265971 -0.000000005689 -655.849752268600 -0.000000002629 -655.849752269013 -0.000000000412 -655.849752269031 -0.000000000018 -655.849752269015 0.000000000016 -655.849752269 21 6.537229661808e+02 -3.009831029654e+03 9.599405100705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62929215e-01 -1.10554854e+00 6.93593184e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.038850339 0.073849548 -0.000040590 -0.009228360 0.016946590 -0.000003180 0.096372991 0.000852708 0.000017181 -0.063062678 0.057334349 -0.000007808 -0.118305816 -0.006807585 -0.000019436 0.079478787 -0.075641940 0.000011740 -0.008414339 -0.001881972 0.000012926 -0.003711636 -0.001046974 -0.007801900 -0.003710070 -0.001048567 0.007800464 0.008752483 -0.000560696 0.000001145 0.005316124 0.001384644 -0.004729076 0.005321863 0.001387278 0.004727405 0.023687059 -0.055345554 0.000011889 0.031437620 -0.006845252 0.000018231 -0.001552155 -0.000184808 -0.002130722 -0.001551147 -0.000184059 0.002131355 0.002666595 0.000217011 -0.001574203 0.002666877 0.000218130 0.001573513 -0.007313858 -0.002642851 0.000001065 0.118305816 0.031099787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.886067993474 -655.886102207189 -0.000034213715 -655.886101698382 0.000000508807 -655.886139756850 -0.000038058469 -655.886132688895 0.000007067955 -655.886139653245 -0.000006964351 -655.886140047049 -0.000000393803 -655.886140090213 -0.000000043164 -655.886140090612 -0.000000000399 -655.886140091244 -0.000000000632 -655.886140091357 -0.000000000113 -655.886140091355 0.000000000002 -655.886140091 12 6.528169280608e+02 -2.994457260902e+03 9.528661243534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.756038 -14.185141 -14.164908 -14.122113 -14.106703 -14.090164 -10.007312 -9.989654 -9.972440 -9.942439 -9.941874 -9.938551 -9.936589 -9.932996 -1.073719 -1.056021 -0.953533 -0.938364 -0.813713 -0.810422 -0.735864 -0.709848 -0.651057 -0.600945 -0.570861 -0.535661 -0.512020 -0.495217 -0.477514 -0.473825 -0.457931 -0.436598 -0.423347 -0.419950 -0.408911 -0.404731 -0.402094 -0.379494 -0.375866 -0.358241 -0.350907 -0.332399 -0.291909 -0.287058 -0.258875 -0.228655 -0.222046 -0.219665 -0.129461 -0.117817 -0.107538 -0.082502 -0.063959 -0.037995 0.018400 0.046305 0.068974 0.086493 0.093865 0.111624 0.119584 0.136580 0.147105 0.156764 0.174602 0.181743 0.196894 0.216938 0.235272 0.238411 0.261509 0.263115 0.271648 0.287170 0.292437 0.300689 0.308822 0.311709 0.323280 0.341540 0.342303 0.347719 0.357271 0.359232 0.368924 0.374266 0.379453 0.402731 0.407365 0.411196 0.420255 0.429412 0.436296 0.447173 0.450026 0.459544 0.475880 0.495211 0.506859 0.516942 0.537989 0.566460 0.575343 0.582236 0.599189 0.620828 0.621273 0.638411 0.640830 0.659099 0.690302 0.722321 0.767496 0.776934 0.780247 0.821566 0.862892 0.889257 0.900782 0.905002 0.951314 0.997772 1.018768 1.036326 1.074104 1.112742 1.131585 1.192587 1.255086 1.285104 1.312654 1.330324 1.379294 1.445653 1.476363 1.669139 22.235502 22.457908 22.532966 22.544726 22.568704 22.648531 22.695688 22.749912 31.156623 31.236001 31.477968 31.483728 31.519575 41.544481 29.117448 22.041970 22.040824 22.048157 22.048348 22.046284 15.956602 15.956510 15.954873 15.953774 15.954726 15.954404 15.954333 15.954341 2.395315 2.431619 2.576444 2.231180 1.803570 1.810373 1.768259 1.616768 1.796213 1.625484 1.717737 1.419309 1.349442 1.522200 1.619002 1.711810 1.590244 1.499579 1.724612 1.869739 1.980664 1.556391 1.627841 1.172099 1.753132 1.962913 1.400581 1.533857 1.528110 1.924262 1.144765 1.799757 1.628831 2.333765 2.237673 1.975666 2.330896 2.026825 1.552718 2.077869 2.033783 2.061020 2.069719 1.272477 1.916665 1.825982 1.307424 1.653482 1.834656 1.514444 1.892218 1.050727 1.353997 1.711007 1.711547 1.493548 1.907070 1.396842 1.649675 1.436918 1.630280 1.361712 1.729847 1.531718 1.927257 1.853729 1.425905 2.009347 1.486067 1.561460 1.646693 2.176529 1.699049 2.275033 1.866093 1.618551 2.265093 1.586162 2.149186 1.818309 2.431266 2.106851 1.603681 2.074036 2.478475 2.500514 1.938486 2.936299 2.011814 2.172252 3.258831 2.488372 2.105003 2.251007 2.412973 2.353929 2.862690 2.922776 2.859519 2.708101 2.287606 2.808501 2.978793 2.847411 2.957925 2.825262 2.887280 3.001667 3.046576 3.024365 3.027845 2.801866 3.437737 2.678697 3.326017 3.236929 3.718782 3.561839 2.972485 3.054117 4.091878 5.173717 57.414600 57.414050 57.404048 57.406697 57.395344 57.388315 57.399109 57.381598 80.098103 80.077475 80.058359 80.058244 80.051710 105.844081 6.528169280608D+02 PT3573.900S 2017-10-24T03:48:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N N C C C C C C C C H H H H H -0.160918 -0.162934 0.087101 0.014692 0.037172 -0.035627 0.316089 -0.351318 -0.351319 0.328510 -0.349000 -0.349003 0.019116 -0.359755 0.256056 0.256050 0.258622 0.258621 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0.88346 0.76977 0.88725 1.05988 0.96555 0.02853 0.31420 0.16850 1.15952 0.83060 0.89551 0.52775 1.03599 0.99711 0.96811 -0.03037 0.30162 0.25831 1.15949 0.83073 0.89205 0.50943 1.02266 1.01196 0.97504 0.08822 0.29883 0.21561 1.16060 0.82942 0.96927 0.85488 0.93940 0.95400 0.73209 0.14603 0.23816 0.16067 1.16058 0.82947 0.96644 0.84793 0.86042 0.93084 0.84827 0.17191 0.24351 0.18565 1.17436 0.81390 0.75442 0.46244 0.89443 0.79803 0.91061 -0.07367 0.20413 -0.25425 1.17441 0.81400 0.75657 0.56775 0.91920 0.73811 0.94602 0.04663 0.20592 0.16260 1.17438 0.81400 0.75235 0.56341 0.92896 0.75988 0.92168 0.08170 0.23101 0.07712 1.17443 0.81406 0.77290 0.36105 0.80046 0.81790 0.94678 -0.06520 0.19968 -0.09679 1.17434 0.81408 0.74787 0.55103 0.93438 0.79177 0.90210 0.09980 0.24084 0.07177 1.17435 0.81408 0.75036 0.55531 0.91847 0.78063 0.92462 0.06879 0.22885 0.15307 1.17457 0.81389 0.78972 0.32097 0.91465 0.73435 0.84281 0.06083 0.16688 0.07048 1.17415 0.81439 0.74346 0.46097 0.75370 0.95964 0.95450 0.03571 0.28331 0.16888 0.50742 0.20593 0.51752 0.26630 0.51186 0.24008 0.51131 0.23152 0.50609 0.23396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N N C C C C C C C C H H H H H -0.243347 -0.067168 0.055859 -0.004014 0.015467 -0.045024 0.315603 -0.331227 -0.304500 0.274729 -0.327960 -0.368550 0.110839 -0.348718 0.286654 0.216181 0.248056 0.257165 0.259955 0.00000 2.29196643e-01 -4.32983330e-01 1.26039462e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5826 -1.1005 3.2036 3.4371 -96.9443 -80.9493 -76.7739 3.1617 -9.7519 -1.1410 -12.0551 3.9398 8.1153 3.1617 -9.7519 -1.1410 -24.3155 -10.5745 38.7020 -4.4058 -19.1782 57.1860 -1.7942 -8.8768 8.8905 0.2956 -5649.6484 -120.4521 -461.9367 -85.4740 83.4579 -71.4839 61.2329 34.1193 46.3987 -805.6501 -911.4945 -103.7262 30.2145 18.6630 -12.0436 0 -655.8861401 4.971E-9 4.96E-5 -8.9626744,2.9291695,6.0335048,2.3506679,-7.2502988,-0.8482761 C01 [X(C8H5N5O1)] 0.2291966 -0.4329833 1.2603946 @ -0.000034939 0.000024120 -0.000019698 -0.000119619 -0.000091636 0.000140288 0.000027921 0.000032947 0.000041006 0.000064810 0.000111102 -0.000098463 -0.000040440 0.000007849 -0.000008961 0.000045742 -0.000049448 -0.000044203 -0.000010399 0.000026509 -0.000005642 -0.000065045 0.000005842 0.000014539 0.000102371 0.000002394 0.000052976 0.000038515 0.000046598 -0.000080149 0.000051245 -0.000026506 0.000041478 -0.000123257 -0.000020454 0.000001499 0.000031019 -0.000014673 -0.000032852 0.000019555 -0.000059906 -0.000026716 0.000007690 -0.000006459 -0.000003410 -0.000012399 -0.000004631 -0.000000331 -0.000002960 0.000004726 -0.000002012 0.000013059 -0.000000645 0.000006888 0.000007131 0.000012272 0.000023762 182.11849999999993 AuxInfo=1/0/N:8,9,11,12,14,7,10,13,5,6,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.2,12.2,13.2,14.1/rA:19O1N2N2N2N1N1C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3;s4;;s7;s7;s2;s8s10;s9s10;s1s7;s3s13;s8;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000189819 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.11849999999993 0 1 AuxInfo=1/0/N:8,9,11,12,14,7,10,13,5,6,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.2,12.2,13.2,14.1/rA:19O1N2N2N2N1N1C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3;s4;;s7;s7;s2;s8s10;s9s10;s1s7;s3s13;s8;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15237.inp" -scrdir="/scratch/" chk=000189819-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 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 (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| 0.000152 0.000055 0.057076 0.013330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.051546e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.8880727702 150 356 150 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 AuxInfo=1/0/N:8,9,11,12,14,7,10,13,5,6,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.2,12.2,13.2,14.1/rA:19O1N2N2N2N1N1C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3;s4;;s7;s7;s2;s8s10;s9s10;s1s7;s3s13;s8;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.485392 0.000000 2.773250 7.916105 0.000000 7.090504 1.267427 8.825224 0.000000 3.435969 9.056180 1.177017 9.930146 0.000000 7.958793 2.442320 9.865862 1.185743 10.944606 0.000000 2.421245 4.265076 3.752392 5.086764 4.843781 6.114329 0.000000 2.810134 3.777305 4.896663 4.284899 5.885822 5.159709 1.422149 0.000000 3.730596 3.710806 4.319552 4.785703 5.490003 5.930126 1.421478 2.444649 0.000000 5.073084 1.428824 6.521501 2.352237 7.650145 3.487913 2.838894 2.439283 2.442215 0.000000 4.212592 2.519129 6.174052 2.888220 7.214479 3.764876 2.462088 1.403032 2.830336 1.422547 0.000000 4.879034 2.410192 5.724367 3.588404 6.893894 4.767989 2.458926 2.822939 1.405543 1.417678 2.461651 0.000000 1.274891 5.767143 2.407049 6.553327 3.412852 7.540779 1.503139 2.492360 2.589720 4.339704 3.802177 3.866373 0.000000 2.401641 6.613701 1.327048 7.559324 2.501377 8.627172 2.544081 3.821818 2.993887 5.234248 5.003084 4.398538 1.474635 0.000000 2.419753 4.689875 4.953025 5.001066 5.792236 5.721131 2.160531 1.094776 3.425445 3.441890 2.179821 3.917342 2.635723 4.099494 0.000000 4.116648 4.559035 3.957306 5.715661 5.124453 6.884610 2.196946 3.448487 1.094536 3.421889 3.924525 2.149113 2.856466 2.684500 4.342359 0.000000 4.850103 2.789390 7.067521 2.648184 8.051404 3.218024 3.453647 2.171917 3.926428 2.191847 1.096092 3.456595 4.664259 5.962440 2.519169 5.020593 0.000000 5.862479 2.587751 6.379582 3.854809 7.555589 5.027670 3.456721 3.916434 2.183781 2.169321 3.444822 1.093705 4.768513 5.064980 5.010948 2.488006 4.350233 0.000000 3.401525 6.430235 2.058103 7.493332 3.175364 8.620226 2.827827 4.233259 2.726618 5.143337 5.210437 4.072640 2.282113 1.088750 4.740079 2.054130 6.251632 4.532901 0.000000 C8H5N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 AuxInfo=1/0/N:8,9,11,12,14,7,10,13,5,6,3,2,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1,11.2,12.2,13.2,14.1/rA:19O1N2N2N2N1N1C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;s3;s4;;s7;s7;s2;s8s10;s9s10;s1s7;s3s13;s8;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 3.0379185 0.2592757 0.2389666 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= 23745 LenC2= 3947 LenP2D= 13859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.69D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -655.573125357611 -652.836175585377 2.736949772234 -653.027137152653 -0.190961567276 -655.506654853229 -2.479517700576 -655.527136705265 -0.020481852036 -655.817898994622 -0.290762289356 -655.815276296899 0.002622697722 -655.872766260195 -0.057489963296 -655.884246149292 -0.011479889097 -655.885984624042 -0.001738474750 -655.886131211243 -0.000146587201 -655.886157598434 -0.000026387191 -655.886158516223 -0.000000917789 -655.886139865136 0.000018651087 -655.886139402184 0.000000462952 -655.886139988209 -0.000000586025 -655.886139936327 0.000000051882 -655.886140017983 -0.000000081657 -655.886140027789 -0.000000009805 -655.886140028678 -0.000000000889 -655.886140028868 -0.000000000191 -655.886140028891 -0.000000000023 -655.886140029 22 6.528168531842e+02 -2.994456994591e+03 9.528659286076e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860769. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.16D-15 1.67D-09 XBig12= 1.32D+03 2.97D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.16D-15 1.67D-09 XBig12= 9.65D+02 7.57D+00. 57 vectors produced by pass 2 Test12= 8.16D-15 1.67D-09 XBig12= 4.11D+00 3.33D-01. 57 vectors produced by pass 3 Test12= 8.16D-15 1.67D-09 XBig12= 2.53D-03 5.85D-03. 53 vectors produced by pass 4 Test12= 8.16D-15 1.67D-09 XBig12= 1.21D-06 1.35D-04. 17 vectors produced by pass 5 Test12= 8.16D-15 1.67D-09 XBig12= 2.14D-10 1.30D-06. 2 vectors produced by pass 6 Test12= 8.16D-15 1.67D-09 XBig12= 3.19D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 300 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.280 13.677 113.234 0.716 0.285 47.143 710.483 63.105 293.969 3.914 0.838 68.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT629.300S 2017-10-24T03:51:34.000+02:00 -18.75604 -14.18515 -14.16491 -14.12211 -14.10671 -14.09017 -10.00731 -9.98966 -9.97244 -9.94244 -9.94188 -9.93856 -9.93659 -9.93300 -1.07372 -1.05602 -0.95353 -0.93837 -0.81371 -0.81042 -0.73587 -0.70985 -0.65106 -0.60095 -0.57086 -0.53566 -0.51202 -0.49522 -0.47752 -0.47383 -0.45793 -0.43660 -0.42335 -0.41995 -0.40891 -0.40474 -0.40210 -0.37950 -0.37587 -0.35824 -0.35091 -0.33240 -0.29191 -0.28706 -0.25888 -0.22866 -0.22205 -0.21967 -0.12946 -0.11782 -0.10754 -0.08250 -0.06396 -0.03800 0.01840 0.04630 0.06897 0.08649 0.09386 0.11159 0.11958 0.13657 0.14709 0.15676 0.17457 0.18174 0.19688 0.21693 0.23525 0.23835 0.26148 0.26307 0.27163 0.28717 0.29244 0.30069 0.30882 0.31169 0.32327 0.34154 0.34232 0.34773 0.35728 0.35923 0.36889 0.37425 0.37944 0.40272 0.40740 0.41117 0.42025 0.42942 0.43631 0.44717 0.45002 0.45955 0.47585 0.49520 0.50685 0.51693 0.53799 0.56647 0.57536 0.58224 0.59919 0.62083 0.62128 0.63841 0.64083 0.65910 0.69028 0.72234 0.76750 0.77694 0.78022 0.82157 0.86290 0.88925 0.90078 0.90499 0.95129 0.99773 1.01872 1.03630 1.07406 1.11275 1.13159 1.19257 1.25507 1.28507 1.31265 1.33030 1.37929 1.44565 1.47638 1.66912 22.23550 22.45790 22.53296 22.54472 22.56870 22.64853 22.69568 22.74991 31.15662 31.23600 31.47797 31.48373 31.51957 41.54448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N N C C C C C C C C H H H H H -0.243347 -0.067125 0.055867 -0.004023 0.015455 -0.045014 0.315462 -0.331406 -0.304344 0.274606 -0.327879 -0.368568 0.110943 -0.348655 0.286694 0.216164 0.248053 0.257181 0.259936 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 O N N N N N C C C C C C C C -0.243347 -0.067125 0.055867 -0.004023 0.015455 -0.045014 0.315462 -0.044712 -0.088180 0.274606 -0.079826 -0.111387 0.110943 -0.088719 0.00000 -1.81998033e-01 1.33715617e+00 -8.70152483e-02 3.02280113e+02 1.36774559e+01 1.13233587e+02 7.15859602e-01 2.85286500e-01 4.71427111e+01 -7.3674 -0.8050 -0.0011 -0.0009 -0.0007 7.4178 15.3774 48.2635 81.0611 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 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