Gaussian 09 GINC-KIMIK2028 CBGUSER 000061157 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 80.0449 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:16ONNCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25415.inp" -scrdir="/scratch/" chk=000061157.chk nprocshared=4 mem=7GB #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 000061157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 4 16 5 12 13 6 14 15 5 6 7 8 9 10 11 1.4294 0.9724 1.4566 1.0196 1.0196 1.4614 1.0191 1.0193 1.532 1.5332 1.0973 1.0946 1.0962 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 6 6 14 1 1 1 5 5 6 2 2 2 4 4 8 3 3 3 4 4 10 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 16 12 13 13 14 15 15 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 107.4431 109.4881 109.4525 105.7643 109.2757 109.5892 106.2984 106.9269 109.2283 107.623 112.6367 110.0073 110.2395 112.225 108.3654 107.6504 111.0249 109.9377 107.4617 110.5511 109.7545 109.8735 110.2383 109.8775 106.4629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 12 12 12 13 13 13 14 14 14 15 15 15 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 6 7 4 8 9 4 8 9 4 10 11 4 10 11 2 8 9 2 8 9 2 8 9 3 10 11 3 10 11 3 10 11 -178.9841 58.8593 -60.8251 58.9145 -64.0431 -179.9828 -56.5927 -179.5502 64.5101 176.4206 -61.7647 54.9789 60.3151 -177.8702 -61.1267 57.7845 179.2302 -61.9936 177.7773 -60.777 57.9992 -58.8054 62.6403 -178.5835 179.3108 57.7814 -59.2499 60.6554 -60.874 -177.9052 -62.6327 175.838 58.8067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1574 LenP2D= 6005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.68D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00334 0.00355 0.00837 0.01297 0.02124 0.02926 0.04049 0.04360 0.04534 0.05047 0.05600 0.05650 0.07507 0.09228 0.09792 0.12615 0.13156 0.15914 0.16000 0.16005 0.16074 0.16874 0.17447 0.19740 0.21497 0.22070 0.29260 0.29569 0.33607 0.34019 0.34136 0.34184 0.34394 0.37142 0.37974 0.43036 0.44355 0.44416 0.44579 0.45162 0.52646 RFO step: Lambda=-3.51543779D-07. 1 2 3 0.00232619 0.00000550 0.00000000 0.00000649 0.00000340 0.00000340 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.79479 1.87253 2.78153 1.93723 1.93806 2.78120 1.93046 1.93323 2.91660 2.92426 2.10903 2.08612 2.09313 2.09079 2.11813 1.90970 1.99131 1.95961 1.94994 2.01795 2.01036 1.96916 1.83665 1.92802 1.91493 1.97290 1.90587 1.90423 2.00993 1.91627 1.89596 1.88549 1.87367 1.87802 1.93332 1.89760 1.98593 1.89029 1.89442 1.85877 -3.13448 1.01391 -1.08611 1.29007 -0.84227 -2.89164 -0.95119 -3.08354 1.15028 -2.70635 -0.63119 1.43697 1.22937 -2.97865 -0.91049 1.10446 -3.02991 -1.00917 -3.07318 -0.92437 1.09637 -0.95005 1.19876 -3.06368 -3.00677 1.19685 -0.81456 1.22372 -0.85586 -2.86726 -0.90034 -2.97991 1.29187 0.00017 0.00001 0.00012 0.00007 0.00006 0.00000 0.00000 -0.00001 -0.00010 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00006 -0.00010 -0.00008 -0.00006 0.00003 -0.00006 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00005 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00007 -0.00006 -0.00006 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00039 0.00010 0.00043 0.00025 0.00027 0.00022 0.00004 0.00003 -0.00012 0.00016 0.00018 0.00001 0.00006 -0.00004 -0.00002 -0.00001 -0.00113 -0.00133 -0.00085 -0.00084 -0.00053 -0.00014 0.00016 -0.00061 -0.00004 0.00035 -0.00009 0.00020 -0.00021 0.00015 -0.00037 0.00009 0.00041 -0.00006 0.00053 0.00008 -0.00049 -0.00034 -0.00026 0.00048 0.00071 0.00053 0.00068 -0.00259 -0.00268 -0.00248 0.00080 0.00071 0.00091 0.00304 0.00299 0.00334 0.00475 0.00470 0.00505 -0.00015 -0.00004 0.00016 -0.00059 -0.00047 -0.00028 -0.00015 -0.00004 0.00015 -0.00157 -0.00177 -0.00202 -0.00159 -0.00179 -0.00204 -0.00186 -0.00206 -0.00231 0.00060 -0.00007 0.00044 0.00016 0.00012 0.00010 0.00003 0.00000 -0.00036 -0.00016 -0.00017 -0.00003 -0.00013 -0.00001 -0.00022 -0.00036 -0.00064 -0.00037 -0.00061 -0.00005 0.00010 -0.00007 -0.00025 0.00025 0.00023 -0.00026 0.00004 0.00000 -0.00005 -0.00021 -0.00014 0.00003 0.00012 0.00030 -0.00028 -0.00011 0.00023 0.00016 0.00012 -0.00011 0.00093 0.00125 0.00095 -0.00290 -0.00273 -0.00289 -0.00115 -0.00099 -0.00114 0.00222 0.00218 0.00211 0.00228 0.00223 0.00216 -0.00017 -0.00046 -0.00003 -0.00017 -0.00046 -0.00004 -0.00031 -0.00061 -0.00018 0.00007 0.00028 0.00026 0.00039 0.00060 0.00058 0.00051 0.00071 0.00070 0.00021 0.00003 0.00088 0.00041 0.00039 0.00032 0.00007 0.00004 -0.00048 0.00000 0.00001 -0.00001 -0.00007 -0.00006 -0.00024 -0.00038 -0.00177 -0.00171 -0.00147 -0.00088 -0.00042 -0.00020 -0.00009 -0.00036 0.00019 0.00010 -0.00004 0.00020 -0.00026 -0.00007 -0.00051 0.00012 0.00053 0.00024 0.00025 -0.00003 -0.00026 -0.00018 -0.00014 0.00037 0.00164 0.00178 0.00163 -0.00549 -0.00541 -0.00536 -0.00036 -0.00028 -0.00023 0.00526 0.00516 0.00544 0.00703 0.00694 0.00722 -0.00032 -0.00049 0.00012 -0.00076 -0.00094 -0.00032 -0.00047 -0.00064 -0.00003 -0.00150 -0.00149 -0.00176 -0.00120 -0.00119 -0.00146 -0.00136 -0.00135 -0.00162 2.79500 1.87256 2.78241 1.93764 1.93845 2.78152 1.93053 1.93326 2.91612 2.92426 2.10904 2.08611 2.09306 2.09073 2.11789 1.90932 1.98954 1.95790 1.94847 2.01707 2.00995 1.96896 1.83656 1.92766 1.91512 1.97299 1.90583 1.90443 2.00967 1.91620 1.89544 1.88561 1.87420 1.87826 1.93357 1.89756 1.98567 1.89011 1.89428 1.85914 -3.13284 1.01569 -1.08448 1.28459 -0.84768 -2.89700 -0.95155 -3.08381 1.15005 -2.70110 -0.62603 1.44241 1.23640 -2.97172 -0.90328 1.10415 -3.03040 -1.00905 -3.07394 -0.92531 1.09605 -0.95052 1.19812 -3.06371 -3.00826 1.19536 -0.81631 1.22251 -0.85705 -2.86872 -0.90170 -2.98126 1.29025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000041 0.009532 0.002327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.403692e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 4 16 5 12 13 6 14 15 5 6 7 8 9 10 11 1.4789 0.9909 1.4719 1.0251 1.0256 1.4717 1.0216 1.023 1.5434 1.5475 1.116 1.1039 1.1076 1.1064 1.1209 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 5 12 6 6 14 1 1 1 5 5 6 2 2 2 4 4 8 3 3 3 4 4 10 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 16 12 13 13 14 15 15 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 109.4177 114.0939 112.2772 111.7233 115.6198 115.1853 112.8244 105.2323 110.4676 109.7175 113.0386 109.1983 109.1041 115.1608 109.7941 108.6304 108.0304 107.3535 107.6027 110.7709 108.7244 113.7857 108.3058 108.542 106.4994 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 16 16 12 12 12 13 13 13 14 14 14 15 15 15 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 6 7 4 8 9 4 8 9 4 10 11 4 10 11 2 8 9 2 8 9 2 8 9 3 10 11 3 10 11 3 10 -179.5926 58.093 -62.2294 73.9157 -48.2587 -165.679 -54.4992 -176.6736 65.9061 -155.0627 -36.1645 82.3322 70.4376 -170.6642 -52.1675 63.2812 -173.6012 -57.8212 -176.0803 -52.9626 62.8174 -54.4339 68.6838 -175.5362 -172.275 68.5742 -46.6706 70.1138 -49.037 -164.2819 -51.5857 -170.7365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 80.0449 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:16ONNCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.822702 0.000000 3.704394 4.339165 0.000000 1.429359 2.481281 2.461631 0.000000 2.380183 1.456567 2.987206 1.532016 0.000000 2.416063 3.844376 1.461399 1.533232 2.550690 0.000000 2.048581 2.735793 2.742600 1.097252 2.168251 2.172271 0.000000 3.344809 2.079541 2.681121 2.179124 1.094622 2.821212 2.535628 0.000000 2.645757 2.071600 3.337167 2.166586 1.096208 2.783636 3.074624 1.766350 0.000000 2.660455 4.146591 2.102216 2.171244 2.810915 1.095903 3.079227 3.188558 2.597137 0.000000 2.666412 4.640686 2.103808 2.166766 3.493216 1.096041 2.499311 3.825535 3.775531 1.755879 0.000000 3.143442 1.019572 4.484566 2.678388 2.037643 4.113099 2.502904 2.390695 2.925082 4.643679 4.791139 0.000000 2.445482 1.019625 4.864364 2.660389 2.037255 4.079278 3.000017 2.930026 2.383624 4.281542 4.742716 1.626047 0.000000 4.445598 5.320515 1.019103 3.346695 3.929653 2.039006 3.653188 3.623520 4.124419 2.398249 2.358068 5.500343 5.806596 0.000000 3.974630 4.471771 1.019265 2.664534 3.310824 2.042892 2.515680 2.912644 3.925317 2.947827 2.400514 4.382273 5.049049 1.631102 0.000000 0.972375 3.707602 3.905385 1.954951 3.228448 2.553717 2.285453 4.089803 3.536363 2.897911 2.380026 3.872458 3.322493 4.522438 4.083459 0.000000 5.3726938 2.3305992 1.7589265 -9.89888 -0.95023 -0.82102 -0.79590 -0.66736 -0.58931 -0.53404 -0.48543 -0.43847 -0.42263 -0.41005 -0.39841 -0.35778 -0.34606 -0.32685 -0.30553 -0.28154 -0.22448 -0.18859 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0.50578 0.15090 0.15637 0.33935 -0.47746 -0.09403 0.25046 -0.03848 0.05838 -0.03552 -0.02348 0.00943 -0.02442 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13229 0.85952 0.94102 0.91030 1.20833 0.97256 1.28468 0.44959 0.19843 0.48577 1.15940 0.83099 0.84936 0.75512 0.97950 1.09996 0.98403 0.27517 0.36075 0.20436 1.15941 0.83100 0.84600 0.79578 0.99188 1.07191 0.99525 0.24610 0.37604 0.21645 1.17443 0.81407 0.75028 0.50631 0.86398 0.77757 0.92020 0.08886 0.02391 0.14924 1.17428 0.81424 0.73500 0.59552 0.80351 0.92548 0.92733 0.06644 0.18359 0.20321 1.17430 0.81423 0.73464 0.61553 0.87531 0.83020 0.94445 0.12320 0.10916 0.24581 0.52520 0.29424 0.51585 0.24276 0.51679 0.26354 0.51709 0.24305 0.52445 0.29749 0.51311 0.24637 0.50612 0.21738 0.51090 0.21734 0.51095 0.24012 0.49902 0.16298 3.4385 2.2720 -2.5440 4.8432 -37.6245 -40.4663 -35.0749 -1.0142 0.9410 0.3569 0.0974 -2.7444 2.6470 -1.0142 0.9410 0.3569 28.9781 18.1928 0.1615 5.4097 10.5189 -7.3441 -1.0155 -1.7641 -7.0481 0.3565 -525.7486 -217.2854 -70.4700 -56.2212 10.5051 0.4487 -6.5214 -0.3615 2.9841 -163.8825 -97.0967 -52.0713 12.2064 -0.7286 -0.5528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:16ONNCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.940043 0.000000 3.779197 4.428835 0.000000 1.478940 2.545658 2.485147 0.000000 2.401826 1.471925 3.119017 1.543400 0.000000 2.486443 3.909961 1.471746 1.547451 2.577992 0.000000 2.132271 2.772123 2.670184 1.116049 2.181858 2.184178 0.000000 3.359297 2.117954 2.729892 2.157652 1.103927 2.744540 2.545646 0.000000 2.581717 2.105966 3.555693 2.151446 1.107634 2.813771 3.077572 1.784675 0.000000 2.788930 4.139948 2.106086 2.166615 2.722017 1.106398 3.083944 2.922297 2.508117 0.000000 2.624843 4.711327 2.180142 2.180384 3.513101 1.120866 2.602574 3.813250 3.722321 1.784618 0.000000 3.517420 1.025139 4.588172 2.930549 2.109375 4.305955 2.758500 2.405663 2.986233 4.735803 5.079515 0.000000 2.613365 1.025575 5.008180 2.765350 2.088752 4.226899 3.035245 2.990138 2.468457 4.431966 4.851960 1.697346 0.000000 4.578543 5.249221 1.021553 3.379572 3.867323 2.123629 3.680914 3.379667 4.103501 2.352594 2.691475 5.468466 5.856221 0.000000 4.140740 4.766758 1.023019 2.843372 3.647480 2.119914 2.611631 3.249890 4.290939 2.997875 2.511939 4.724308 5.337842 1.703209 0.000000 0.990903 3.845135 3.977359 2.035574 3.282614 2.657632 2.415785 4.137567 3.500781 3.098266 2.365186 4.298197 3.488750 4.753498 4.204215 0.000000 5.0753164 2.2278715 1.6855277 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1574 LenP2D= 5962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.06D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -304.438869366734 -304.471108096847 -0.032238730113 -304.615766092012 -0.144657995165 -304.617191662224 -0.001425570212 -304.619257639891 -0.002065977667 -304.619305500584 -0.000047860693 -304.619308200671 -0.000002700087 -304.619242759720 0.000065440951 -304.619242774591 -0.000000014871 -304.619242798395 -0.000000023804 -304.619242801848 -0.000000003454 -304.619242802226 -0.000000000377 -304.619242802228 -0.000000000002 -304.619242802229 -0.000000000001 -304.619242802 14 3.036097579544e+02 -1.236491674292e+03 3.662369898847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 939524096 MDV= 934234935 LenX= 934234935 LenY= 934228094 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35279854e+00 8.93873990e-01 -1.00089066e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.020350324 0.013701312 0.012523024 -0.012644693 -0.000230730 -0.003683703 0.006935023 -0.007977722 -0.000449986 0.015156945 -0.015087373 0.011067255 0.001595304 -0.002329228 0.000707194 -0.002247318 -0.001046005 -0.001664611 0.002476238 -0.007766504 -0.012783254 0.006598961 -0.002493401 -0.000434594 0.003764293 0.001825588 0.005963796 -0.003869524 -0.001026831 0.006213657 0.002047147 0.017589798 -0.005233098 -0.003656032 -0.007100196 -0.011153215 -0.006559834 0.007632116 0.006444703 0.009159277 -0.005880221 0.007462048 -0.003185740 -0.006056965 -0.010882313 0.004780278 0.016246363 -0.004096902 0.020350324 0.008346469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -304.629009570753 -304.629080059096 -0.000070488343 -304.629079662072 0.000000397024 -304.629080741645 -0.000001079573 -304.629044086121 0.000036655524 -304.629044109783 -0.000000023662 -304.629044119535 -0.000000009752 -304.629044125872 -0.000000006337 -304.629044125960 -0.000000000088 -304.629044125967 -0.000000000007 -304.629044125967 0.000000000001 -304.629044126 11 3.031560575808e+02 -1.226605627985e+03 3.617228883606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 939524096 MDV= 934234935 LenX= 934234935 LenY= 934228094 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= 3240 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 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 -18.755200 -13.978593 -13.953527 -9.939180 -9.924921 -9.901529 -0.921374 -0.802833 -0.779121 -0.662174 -0.584463 -0.522616 -0.471878 -0.438734 -0.414408 -0.405638 -0.399154 -0.350284 -0.339758 -0.312771 -0.303673 -0.277142 -0.218340 -0.182300 -0.157623 0.039588 0.058140 0.087510 0.112548 0.125914 0.143221 0.148033 0.157200 0.158280 0.171307 0.182564 0.197889 0.233637 0.239402 0.257962 0.297135 0.315655 0.339967 0.370344 0.379898 0.400617 0.415348 0.434532 0.459952 0.500231 0.519756 0.576459 0.615240 0.648641 0.672231 0.725767 0.754669 0.817432 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13237 0.85948 0.94375 0.92506 1.19808 0.95846 1.27585 0.46336 0.21497 0.49659 1.15931 0.83120 0.83603 0.74124 0.96927 1.06312 1.04426 0.27542 0.32210 0.30172 1.15925 0.83133 0.82587 0.75383 1.07043 1.07398 0.94739 0.37991 0.38029 0.16741 1.17454 0.81404 0.75147 0.51058 0.85851 0.74493 0.91351 0.06031 0.01362 0.16915 1.17433 0.81427 0.73341 0.60524 0.79974 0.92308 0.90950 0.07584 0.18829 0.18528 1.17437 0.81429 0.73375 0.61789 0.85960 0.83539 0.92397 0.10854 0.13850 0.20917 0.51585 0.31266 0.51106 0.25251 0.51260 0.27725 0.51324 0.26662 0.51351 0.30779 0.50474 0.24020 0.49937 0.21959 0.50154 0.21223 0.50220 0.23147 0.49037 0.17878 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C H H H H H H H H H H -0.467981 -0.543667 -0.589683 -0.010661 -0.408965 -0.415456 0.171491 0.236438 0.210146 0.220141 0.178696 0.255056 0.281033 0.286231 0.266331 0.330849 0.00000 1.31882788e+00 4.76939088e-01 -8.48789011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3521 1.2123 -2.1574 4.1666 -36.4096 -38.6630 -35.1142 -1.5248 2.7172 -0.3370 0.3193 -1.9340 1.6147 -1.5248 2.7172 -0.3370 20.5226 12.6718 1.1241 6.6946 0.6923 -8.0481 1.3845 -3.6753 -5.8864 -4.0688 -547.4735 -216.5286 -74.7290 -64.4211 29.2836 -0.1489 -11.4933 4.6927 1.3520 -152.7193 -97.7090 -54.7660 11.3021 9.5722 -2.0335 0 -304.6290441 4.079E-9 8.973E-5 0.237392,-1.4379122,1.2005202,-1.1336325,2.0202034,-0.2505607 C01 [X(C3H10N2O1)] 1.3188279 0.4769391 -0.848789 @ -0.000125118 0.000147497 0.000122492 -0.000198536 -0.000171891 0.000127968 -0.000054129 -0.000087306 -0.000065143 0.000088179 -0.000274892 -0.000110885 0.000251803 0.000134741 0.000030823 0.000037131 0.000135013 0.000035703 -0.000011300 0.000009577 0.000016241 -0.000015015 -0.000008840 0.000000395 -0.000043032 0.000026034 -0.000025268 0.000024575 -0.000019637 -0.000011997 -0.000039041 -0.000053386 -0.000017343 0.000047593 0.000046602 -0.000086557 0.000014403 0.000078927 0.000007202 -0.000012017 0.000028431 0.000023803 0.000008616 0.000037006 0.000000916 0.000025887 -0.000027874 -0.000048351 80.0449 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:16ONNCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000061157 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 80.0449 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:16ONNCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30811.inp" -scrdir="/scratch/" chk=000061157-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 000061157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000243 0.000090 0.016144 0.005147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.287691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 257.0976184689 80 184 80 25 25 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:16ONNCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 2.940043 0.000000 3.779197 4.428836 0.000000 1.478940 2.545658 2.485147 0.000000 2.401827 1.471925 3.119016 1.543400 0.000000 2.486444 3.909962 1.471746 1.547451 2.577992 0.000000 2.132271 2.772124 2.670183 1.116050 2.181858 2.184178 0.000000 3.359297 2.117954 2.729892 2.157653 1.103926 2.744541 2.545646 0.000000 2.581718 2.105966 3.555693 2.151447 1.107635 2.813771 3.077573 1.784674 0.000000 2.788930 4.139948 2.106087 2.166615 2.722016 1.106398 3.083944 2.922297 2.508117 0.000000 2.624844 4.711327 2.180142 2.180384 3.513100 1.120865 2.602574 3.813250 3.722320 1.784618 0.000000 3.517420 1.025139 4.588172 2.930549 2.109375 4.305955 2.758500 2.405663 2.986233 4.735802 5.079515 0.000000 2.613365 1.025575 5.008180 2.765350 2.088752 4.226899 3.035245 2.990138 2.468458 4.431966 4.851960 1.697346 0.000000 4.578544 5.249221 1.021554 3.379572 3.867323 2.123628 3.680914 3.379667 4.103501 2.352594 2.691475 5.468466 5.856221 0.000000 4.140740 4.766758 1.023018 2.843372 3.647480 2.119913 2.611631 3.249890 4.290939 2.997875 2.511938 4.724308 5.337842 1.703209 0.000000 0.990903 3.845135 3.977358 2.035573 3.282614 2.657632 2.415784 4.137566 3.500781 3.098266 2.365186 4.298197 3.488750 4.753498 4.204215 0.000000 C3H10N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:16ONNCCCHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;; 5.0753155 2.2278712 1.6855274 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= 1596 NPrTT= 7906 LenC2= 1574 LenP2D= 5962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.06D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -304.455505381968 -304.483651263828 -0.028145881860 -304.624206498956 -0.140555235128 -304.626259569517 -0.002053070560 -304.629006995095 -0.002747425579 -304.629090674806 -0.000083679711 -304.629093276967 -0.000002602161 -304.629029723465 0.000063553502 -304.629029751996 -0.000000028531 -304.629029791192 -0.000000039196 -304.629029796158 -0.000000004966 -304.629029796884 -0.000000000726 -304.629029796896 -0.000000000012 -304.629029796901 -0.000000000005 -304.629029797 14 3.031561385247e+02 -1.226605717103e+03 3.617229303122e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192324. IVT= 38878 IEndB= 38878 NGot= 939524096 MDV= 934234799 LenX= 934234799 LenY= 934227958 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= 3240 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6182946. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.70D-15 1.96D-09 XBig12= 4.42D+01 1.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.70D-15 1.96D-09 XBig12= 3.23D+00 3.37D-01. 48 vectors produced by pass 2 Test12= 2.70D-15 1.96D-09 XBig12= 4.01D-03 9.89D-03. 48 vectors produced by pass 3 Test12= 2.70D-15 1.96D-09 XBig12= 5.02D-07 9.25D-05. 19 vectors produced by pass 4 Test12= 2.70D-15 1.96D-09 XBig12= 1.06D-11 4.36D-07. 1 vectors produced by pass 5 Test12= 2.70D-15 1.96D-09 XBig12= 2.21D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 212 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.086 -1.130 52.488 0.915 1.000 44.531 76.105 -4.390 80.367 0.075 3.206 70.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT210.200S Sun Jun 4 07:20:31 2017 -18.75519 -13.97859 -13.95353 -9.93918 -9.92492 -9.90153 -0.92137 -0.80283 -0.77912 -0.66218 -0.58446 -0.52261 -0.47188 -0.43873 -0.41441 -0.40564 -0.39915 -0.35028 -0.33976 -0.31277 -0.30367 -0.27714 -0.21833 -0.18230 -0.15762 0.03959 0.05814 0.08751 0.11255 0.12591 0.14322 0.14803 0.15720 0.15828 0.17131 0.18256 0.19789 0.23364 0.23940 0.25796 0.29713 0.31566 0.33997 0.37035 0.37990 0.40062 0.41536 0.43453 0.45996 0.50023 0.51976 0.57646 0.61524 0.64864 0.67223 0.72579 0.75467 0.81743 0.87858 0.90373 0.92565 0.93995 0.96873 0.98532 1.00416 1.04318 1.05501 1.09611 1.15201 1.19547 1.26377 1.38934 1.45553 1.67795 22.46598 22.61060 22.64473 31.44777 31.48729 41.50336 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C H H H H H H H H H H -0.467994 -0.543670 -0.589652 -0.010635 -0.408942 -0.415471 0.171501 0.236429 0.210134 0.220137 0.178694 0.255055 0.281030 0.286219 0.266322 0.330845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N N C C C -0.137150 -0.007585 -0.037111 0.160866 0.037621 -0.016641 0.00000 1.33454859e+00 4.58856594e-01 -8.34050044e-01 5.60863967e+01 -1.12972061e+00 5.24881687e+01 9.15143180e-01 9.99769945e-01 4.45311232e+01 -16.6054 -5.4005 0.0004 0.0004 0.0008 8.0128 98.7159 118.7377 180.5589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 98.6785 118.6945 180.5555 217.8805 247.9965 282.9717 295.5168 404.8230 457.1826 500.6327 569.1529 655.5480 804.5674 860.0908 939.0990 993.2130 1039.9954 1087.5641 1104.1461 1128.4667 1161.3937 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