Gaussian 09 GINC-KIMIK2025 CBGUSER 000219784 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11849999999993 0 1 AuxInfo=1/0/N:13,10,12,11,14,7,9,8,3,6,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ONNN2N2N2C3C3C3CC3CCC3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s5s6;s10;s10;s3;s11;s12;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2602.inp" -scrdir="/scratch/" chk=000219784.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219784 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 10 11 12 12 13 13 13 14 12 25 4 8 13 9 10 17 11 8 14 9 14 8 9 11 12 15 16 18 19 20 21 22 23 24 1.4433 0.9758 1.3738 1.3913 1.4687 1.385 1.4807 1.0215 1.353 1.3803 1.3513 1.3751 1.3787 1.4434 1.427 1.4345 1.5345 1.1166 1.1176 1.0782 1.1046 1.1048 1.1061 1.1062 1.1078 1.1036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 4 4 8 9 9 10 2 8 9 8 8 9 2 2 5 3 3 6 3 3 3 12 12 15 4 4 7 1 1 1 10 10 19 2 2 2 21 21 22 5 5 6 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 25 8 13 13 10 17 17 11 14 14 9 11 11 5 7 7 6 7 7 12 15 16 15 16 16 7 18 18 10 19 20 19 20 20 21 22 23 22 23 23 6 24 24 110.2767 110.9737 121.395 127.6311 121.0407 117.7308 114.5748 107.8243 113.5402 118.6341 116.3232 105.1815 138.4914 129.4337 106.0241 124.5421 119.6096 120.7838 119.4976 112.2207 107.3447 109.9693 109.6569 109.8318 107.6857 109.9962 122.5067 127.4969 104.4422 108.8611 109.6127 111.4934 112.4185 109.8294 110.6466 110.6254 109.7863 108.0885 108.8441 108.7963 127.437 117.2452 115.3159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 25 25 25 8 13 4 4 13 13 4 4 4 8 8 8 10 10 17 17 9 9 9 17 17 17 2 2 14 14 8 8 14 14 9 9 9 9 11 11 8 8 11 11 8 8 9 9 3 3 3 15 15 15 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 4 4 8 8 8 8 13 13 13 13 13 13 9 9 9 9 10 10 10 10 10 10 11 11 8 8 14 14 9 9 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 10 19 20 11 11 5 7 5 7 21 22 23 21 22 23 6 7 6 7 12 15 16 12 15 16 7 18 2 7 6 24 3 7 5 24 2 5 2 5 3 6 3 6 4 18 4 18 1 19 20 1 19 20 1 19 20 174.3833 -66.4207 53.7301 0.0252 -179.8263 179.9176 0.0773 -0.2424 179.9173 -59.8472 59.9111 179.9956 120.3279 -119.9138 0.1706 -11.4722 172.3425 -161.3264 22.4884 -82.1538 157.2975 40.4182 68.5846 -51.9641 -168.8434 -0.1201 179.7318 -179.795 0.0187 0.3766 179.8497 -174.2984 1.9363 -1.3911 179.1271 -179.5651 0.5846 -0.1424 -179.9927 174.6263 -1.5632 -4.5329 179.2776 0.1644 -179.6781 179.3836 -0.459 -71.0497 171.551 47.7141 48.152 -69.2472 166.9158 166.3004 48.9012 -74.9357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5208 LenP2D= 17803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.47D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00398 0.00657 0.00850 0.01109 0.01299 0.01662 0.01725 0.01818 0.01835 0.01893 0.01912 0.02125 0.02410 0.04380 0.04683 0.05092 0.05331 0.05655 0.06129 0.07412 0.07699 0.09028 0.11062 0.13011 0.13485 0.14043 0.15633 0.15952 0.16005 0.16029 0.16107 0.16909 0.21474 0.21745 0.22672 0.23545 0.23998 0.24193 0.24760 0.25112 0.26123 0.28313 0.28951 0.31914 0.32423 0.32870 0.32999 0.33029 0.33175 0.33241 0.33388 0.33812 0.35732 0.35853 0.36468 0.37916 0.39408 0.40246 0.42044 0.44593 0.45420 0.47328 0.48547 0.48671 0.51102 0.51630 0.52290 0.53367 RFO step: Lambda=-4.20310821D-08. 1 2 0.00093350 0.00000058 0.00000038 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.79431 1.86810 2.64793 2.61321 2.75982 2.58983 2.77237 1.93104 2.57713 2.59011 2.57140 2.59808 2.59080 2.70642 2.71664 2.70894 2.89120 2.09390 2.08264 2.05806 2.09596 2.09596 2.08420 2.08411 2.08101 2.06834 1.92431 1.94826 2.10841 2.22652 2.17028 2.09181 2.02080 1.84086 1.95447 2.06866 2.01846 1.83422 2.43051 2.21754 1.86005 2.20559 2.07149 2.13119 2.08050 1.91910 1.92287 1.88369 1.90189 1.94463 1.89152 1.94139 2.06980 2.27199 1.84028 1.93769 1.93135 1.91549 1.92520 1.91288 1.92597 1.92577 1.87772 1.90318 1.91554 1.91560 2.23869 2.02899 2.01550 3.11018 -1.09962 1.02855 0.00016 -3.14109 -3.14156 0.00019 -0.00034 3.14141 -1.05259 1.05182 3.14118 2.08940 -2.08937 -0.00001 -0.00183 3.13817 -3.11630 0.02370 -2.31815 1.86850 -0.19368 0.79731 -1.29922 2.92178 -0.00046 3.13962 -3.14082 0.00058 -0.00247 3.14055 3.13979 -0.00025 0.00239 -3.14061 -3.14060 0.00115 -0.00045 3.14131 -3.14127 -0.00128 0.00244 -3.14075 0.00058 -3.13928 3.14019 0.00033 -0.97490 -3.06304 1.11081 1.13430 -0.95384 -3.06318 -3.06263 1.13242 -0.97692 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00013 0.00014 0.00013 -0.00018 -0.00011 0.00010 0.00012 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00008 0.00008 0.00008 -0.00001 0.00001 0.00010 0.00012 0.00019 0.00017 0.00017 0.00009 0.00006 0.00007 0.00017 0.00008 -0.00001 -0.00004 0.00006 -0.00004 0.00002 0.00000 -0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00010 0.00000 -0.00009 0.00002 0.00005 0.00002 0.00005 0.00004 0.00001 0.00004 0.00003 0.00000 0.00003 0.00003 0.00000 -0.00002 0.00003 0.00007 0.00004 -0.00001 0.00002 0.00012 -0.00003 0.00002 -0.00002 0.00000 0.00005 0.00004 -0.00009 0.00016 -0.00004 -0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00010 0.00021 -0.00011 -0.00004 -0.00012 0.00015 0.00010 -0.00006 0.00001 -0.00005 0.00004 0.00001 -0.00011 0.00004 0.00007 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00008 0.00009 -0.00007 0.00010 -0.00009 -0.00014 0.00023 0.00007 -0.00006 -0.00001 -0.00008 0.00003 0.00005 -0.00005 0.00006 -0.00005 -0.00001 0.00005 -0.00001 0.00003 -0.00004 0.00002 0.00179 0.00170 0.00171 0.00041 0.00035 -0.00010 -0.00067 -0.00003 -0.00060 0.00064 0.00065 0.00064 0.00057 0.00058 0.00057 -0.00006 -0.00001 0.00014 0.00018 0.00130 0.00121 0.00115 0.00111 0.00102 0.00096 0.00002 -0.00013 -0.00083 -0.00016 0.00043 -0.00036 0.00012 0.00007 -0.00040 0.00038 0.00046 -0.00011 0.00063 0.00007 0.00010 0.00015 -0.00016 -0.00011 -0.00041 -0.00024 -0.00017 0.00001 -0.00080 -0.00072 -0.00075 -0.00078 -0.00071 -0.00073 -0.00064 -0.00057 -0.00060 0.00004 0.00000 -0.00008 0.00005 0.00007 0.00003 0.00000 0.00003 0.00012 -0.00004 0.00001 -0.00002 0.00002 0.00003 0.00005 -0.00008 0.00015 -0.00005 -0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00009 0.00023 -0.00014 -0.00005 -0.00010 0.00015 0.00011 -0.00005 0.00000 -0.00006 0.00004 0.00002 -0.00011 0.00003 0.00008 -0.00001 0.00000 0.00001 -0.00002 -0.00005 -0.00004 0.00013 -0.00011 0.00009 -0.00010 -0.00012 0.00022 0.00009 -0.00005 0.00000 -0.00009 0.00002 0.00003 -0.00005 0.00006 -0.00006 0.00000 0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00191 0.00184 0.00185 0.00023 0.00024 0.00000 -0.00055 -0.00001 -0.00056 0.00064 0.00065 0.00063 0.00065 0.00066 0.00065 -0.00007 0.00000 0.00023 0.00030 0.00149 0.00138 0.00132 0.00119 0.00108 0.00102 0.00019 -0.00005 -0.00085 -0.00019 0.00049 -0.00040 0.00013 0.00007 -0.00044 0.00044 0.00044 -0.00010 0.00062 0.00008 0.00010 0.00017 -0.00017 -0.00010 -0.00051 -0.00023 -0.00026 0.00002 -0.00075 -0.00070 -0.00070 -0.00074 -0.00069 -0.00069 -0.00062 -0.00057 -0.00057 2.79435 1.86810 2.64785 2.61326 2.75990 2.58986 2.77238 1.93107 2.57725 2.59007 2.57141 2.59807 2.59082 2.70645 2.71668 2.70886 2.89136 2.09386 2.08259 2.05806 2.09595 2.09593 2.08418 2.08412 2.08101 2.06834 1.92433 1.94817 2.10864 2.22638 2.17023 2.09171 2.02095 1.84097 1.95442 2.06866 2.01839 1.83426 2.43053 2.21743 1.86008 2.20567 2.07149 2.13119 2.08051 1.91908 1.92282 1.88365 1.90202 1.94453 1.89160 1.94130 2.06968 2.27221 1.84037 1.93764 1.93135 1.91540 1.92522 1.91292 1.92592 1.92583 1.87766 1.90318 1.91560 1.91559 2.23871 2.02897 2.01550 3.11209 -1.09778 1.03039 0.00039 -3.14084 -3.14157 -0.00036 -0.00036 3.14085 -1.05195 1.05246 -3.14137 2.09006 -2.08872 0.00064 -0.00191 3.13816 -3.11606 0.02400 -2.31666 1.86988 -0.19236 0.79850 -1.29814 2.92281 -0.00027 3.13956 3.14151 0.00038 -0.00198 3.14015 3.13993 -0.00019 0.00195 -3.14017 -3.14016 0.00105 0.00018 3.14139 -3.14117 -0.00111 0.00227 -3.14085 0.00006 -3.13951 3.13993 0.00035 -0.97566 -3.06374 1.11011 1.13355 -0.95453 -3.06387 -3.06325 1.13185 -0.97749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.003560 0.000934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.217767e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 10 11 12 12 13 13 13 14 12 25 4 8 13 9 10 17 11 8 14 9 14 8 9 11 12 15 16 18 19 20 21 22 23 24 1.4787 0.9886 1.4012 1.3828 1.4604 1.3705 1.4671 1.0219 1.3638 1.3706 1.3607 1.3748 1.371 1.4322 1.4376 1.4335 1.53 1.108 1.1021 1.0891 1.1091 1.1091 1.1029 1.1029 1.1012 1.0945 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 4 4 8 9 9 10 2 8 9 8 8 9 2 2 5 3 3 6 3 3 3 12 12 15 4 4 7 1 1 1 10 10 19 2 2 2 21 21 22 5 5 6 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 25 8 13 13 10 17 17 11 14 14 9 11 11 5 7 7 6 7 7 12 15 16 15 16 16 7 18 18 10 19 20 19 20 20 21 22 23 22 23 23 6 24 24 110.2548 111.627 120.8028 127.5702 124.3481 119.8519 115.7832 105.4735 111.983 118.5253 115.6491 105.0928 139.2581 127.056 106.5731 126.371 118.6878 122.1082 119.204 109.9564 110.1725 107.9274 108.9705 111.4193 108.376 111.2336 118.591 130.1754 105.4405 111.0213 110.6583 109.7493 110.3058 109.6002 110.3498 110.3385 107.5854 109.0444 109.7524 109.7558 128.2676 116.2526 115.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 25 25 25 8 13 4 4 13 13 4 4 4 8 8 8 10 10 17 17 9 9 9 17 17 17 2 2 14 14 8 8 14 14 9 9 9 9 11 11 8 8 11 11 8 8 9 9 3 3 3 15 15 15 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 4 4 8 8 8 8 13 13 13 13 13 13 9 9 9 9 10 10 10 10 10 10 11 11 8 8 14 14 9 9 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 10 19 20 11 11 5 7 5 7 21 22 23 21 22 23 6 7 6 7 12 15 16 12 15 16 7 18 2 7 6 24 3 7 5 24 2 5 2 5 3 6 3 6 4 18 4 18 1 19 20 1 19 20 1 19 178.2 -63.0038 58.9314 0.0094 -179.9709 -179.9984 0.0109 -0.0197 179.9895 -60.309 60.2646 -180.0234 119.714 -119.7123 -0.0004 -0.105 179.8038 -178.5506 1.3581 -132.8203 107.0572 -11.097 45.6825 -74.4399 167.4059 -0.0264 179.8869 180.044 0.033 -0.1414 179.9401 179.897 -0.0145 0.1371 -179.9439 -179.9433 0.0658 -0.0256 179.9836 -179.9817 -0.0734 0.1401 -179.9517 0.033 -179.8674 179.9194 0.019 -55.8579 -175.4993 63.6445 64.9904 -54.651 -175.5072 -175.4758 64.8829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 AuxInfo=1/0/N:13,10,12,11,14,7,9,8,3,6,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ONNN2N2N2C3C3C3CC3CCC3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s5s6;s10;s10;s3;s11;s12;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.018022 0.000000 2.934704 4.707485 0.000000 6.652125 1.373809 4.487218 0.000000 6.547275 2.506095 4.244235 3.624021 0.000000 4.525452 4.115955 2.385620 4.618535 2.447834 0.000000 4.895578 2.264478 2.444901 2.283880 2.499585 2.420620 0.000000 6.118085 1.391306 3.722945 2.278465 1.380281 2.746013 1.443408 0.000000 3.943750 3.591288 1.385028 3.702937 2.862360 1.375088 1.426960 2.438507 0.000000 2.354279 6.052959 1.480700 5.940378 5.153861 2.839597 3.805656 4.931713 2.495148 0.000000 5.387761 2.203648 3.220075 1.353049 3.623051 3.835803 1.434535 2.286005 2.675810 4.688902 0.000000 1.443281 6.637883 2.503173 6.543894 5.688464 3.457745 4.484520 5.531748 3.266162 1.534544 5.334835 0.000000 8.422928 1.468734 6.143498 2.479270 3.166304 5.269644 3.704381 2.566765 4.960186 7.448851 3.602645 7.995119 0.000000 5.791596 3.634975 3.634954 4.516064 1.351339 1.378666 2.738881 2.284997 2.368240 4.218261 4.125444 4.735463 4.488870 0.000000 2.500308 6.794450 2.103566 6.522231 6.100814 3.847978 4.538857 5.768779 3.356684 1.116578 5.212373 2.180441 8.223151 5.216267 0.000000 3.329201 6.239882 2.138192 6.341728 4.941794 2.523831 4.100660 4.993351 2.693009 1.117617 5.194434 2.183478 7.551212 3.830005 1.803893 0.000000 2.751919 4.803407 1.021467 4.298349 4.833795 3.277972 2.642646 4.061549 2.068410 2.119881 2.952833 2.845467 6.270980 4.427946 2.406066 3.018650 0.000000 5.098216 3.232964 3.246847 2.135675 4.641483 4.473866 2.259049 3.339245 3.160722 4.677542 1.078166 5.312170 4.566856 4.995009 5.003769 5.358655 2.666256 0.000000 2.081837 7.628851 3.459569 7.607180 6.454532 4.132001 5.489727 6.456410 4.193043 2.194805 6.409434 1.104625 8.954476 5.368908 2.599000 2.473092 3.872587 6.399805 0.000000 2.091429 6.104625 2.714332 6.146997 5.054139 3.046916 4.125223 4.988532 3.016870 2.206470 5.065292 1.104795 7.382021 4.151141 3.110718 2.653798 3.107934 5.207416 1.807962 0.000000 8.728980 2.127472 6.713705 2.802607 3.919928 5.951022 4.289576 3.282006 5.578982 8.025759 4.006231 8.411325 1.106052 5.212719 8.816683 8.224853 6.734148 4.874851 9.393839 7.728931 0.000000 9.117985 2.127341 6.678633 2.802779 3.917930 5.951821 4.287671 3.279717 5.573136 8.030679 4.004433 8.723749 1.106228 5.211161 8.714067 8.119362 6.772134 4.871582 9.694329 8.202864 1.790777 0.000000 8.713503 2.118023 6.415785 3.384851 2.767298 5.131449 4.062745 2.693900 5.117437 7.597667 4.314402 8.116785 1.107817 4.113707 8.450891 7.553552 6.701622 5.350971 8.997647 7.440426 1.800595 1.800200 0.000000 6.416060 4.575595 4.484718 5.561110 2.099855 2.102318 3.841595 3.293109 3.340241 4.793884 5.227275 5.211886 5.230012 1.103564 5.800587 4.203357 5.354533 6.095861 5.658143 4.605301 5.946837 5.946201 4.660682 0.000000 0.975813 7.507052 3.777296 7.154839 7.042555 5.129700 5.501011 6.645058 4.628820 3.230678 5.957232 2.002855 8.863772 6.310948 3.445556 4.118331 3.563150 5.678549 2.395505 2.329413 9.070642 9.625679 9.143207 6.886549 0.000000 1.5043059 0.3838456 0.3260947 -13.99350 -9.99321 -9.97567 -9.96213 -9.95122 -9.93872 -9.93819 -9.93474 -9.92043 -0.97951 -0.94718 -0.90609 -0.86581 -0.80079 -0.77531 -0.72807 -0.68367 -0.65057 -0.61193 -0.59005 -0.56733 -0.53657 -0.50977 -0.47882 -0.47319 -0.45704 -0.43998 -0.43391 -0.41441 -0.40417 -0.39353 -0.38902 -0.37763 -0.36397 -0.35666 -0.33917 -0.33808 -0.31098 -0.29046 -0.25076 -0.24584 -0.23301 -0.23031 -0.22786 -0.20315 -0.19568 -0.06817 -0.03726 -0.00302 0.03210 0.05425 0.08402 0.09512 0.09739 0.10145 0.11198 0.11676 0.12614 0.12836 0.14230 0.14705 0.15238 0.16394 0.16840 0.17427 0.17958 0.19620 0.20134 0.21655 0.22277 0.22617 0.23817 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76665 -14.08230 -14.03292 -14.03153 -14.00051 -13.99350 -9.99321 -9.97567 -9.96213 -9.95122 -9.93872 -9.93819 -9.93474 -9.92043 -0.97951 -0.94718 -0.90609 -0.86581 -0.80079 -0.77531 -0.72807 -0.68367 -0.65057 -0.61193 -0.59005 -0.56733 -0.53657 -0.50977 -0.47882 -0.47319 -0.45704 -0.43998 -0.43391 -0.41441 -0.40417 -0.39353 -0.38902 -0.37763 -0.36397 -0.35666 -0.33917 -0.33808 -0.31098 -0.29046 -0.25076 -0.24584 -0.23301 -0.23031 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13230 0.85957 0.94093 0.90409 1.29994 1.04211 1.11736 0.49178 0.30940 0.36220 1.15924 0.83099 0.83415 0.70433 0.99259 0.94124 1.12272 0.11601 0.08967 0.35854 1.15917 0.83112 0.82495 0.73880 0.95050 0.98511 1.16599 0.08961 0.14852 0.44466 1.15999 0.83012 0.90683 0.79784 1.01589 0.94315 0.88212 0.09788 0.11853 0.25497 1.15973 0.83037 0.88389 0.73765 1.07472 0.95069 0.90893 0.16577 0.03353 0.29750 1.15969 0.83040 0.87877 0.74179 1.08420 0.96160 0.89734 0.21030 0.04919 0.28073 1.17420 0.81399 0.74560 0.44551 0.90345 0.90116 0.85997 -0.04029 -0.04071 0.22457 1.17432 0.81411 0.76638 0.26883 0.86130 0.87765 0.83745 0.06917 0.00369 0.19783 1.17440 0.81404 0.77452 0.27283 0.88787 0.88137 0.78043 0.00400 0.04430 0.15261 1.17432 0.81424 0.73374 0.63216 0.79705 0.93851 0.89702 0.08245 0.20434 0.10778 1.17430 0.81413 0.75831 0.53551 0.85472 0.93208 0.83570 0.12567 0.15729 0.23074 1.17442 0.81426 0.75132 0.59319 0.93776 0.72661 0.92552 0.20179 0.04002 0.15233 1.17423 0.81439 0.73558 0.70052 0.76290 0.97481 0.95610 0.08327 0.20474 0.20175 1.17448 0.81424 0.78183 0.47327 0.83698 0.94298 0.76998 0.21481 0.14161 0.21133 0.50635 0.25900 0.50119 0.25845 0.49417 0.19234 0.51716 0.21990 0.51742 0.28225 0.51576 0.25551 0.50803 0.24616 0.50788 0.24537 0.50234 0.23711 0.51180 0.24896 0.49569 0.15380 -1.9817 -0.7934 1.3403 2.5205 -66.8146 -86.9830 -79.5111 1.5473 -4.4048 -1.8005 10.9550 -9.2134 -1.7415 1.5473 -4.4048 -1.8005 32.9617 21.1488 11.5899 -12.7842 13.0339 40.3653 -11.5456 -3.0894 3.2113 2.2609 -2853.2802 -786.3661 -238.1660 5.7580 -135.3336 101.2975 -42.8244 -31.5460 -67.6852 -753.5297 -495.9663 -164.0864 -91.3210 -7.1229 42.0439 0 0 0 0 0 0 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:13,10,12,11,14,7,9,8,3,6,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ONNN2N2N2C3C3C3CC3CCC3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s5s6;s10;s10;s3;s11;s12;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.132775 0.000000 2.757607 4.714293 0.000000 6.607359 1.401223 4.539359 0.000000 6.941046 2.464786 4.243191 3.628993 0.000000 4.933833 4.095837 2.361648 4.645462 2.458046 0.000000 4.960129 2.256815 2.457485 2.308863 2.501576 2.426015 0.000000 6.320353 1.382849 3.711249 2.303044 1.370628 2.729843 1.432176 0.000000 4.094292 3.587254 1.370479 3.739185 2.873684 1.374846 1.437582 2.429026 0.000000 2.394142 6.066695 1.467077 5.993490 5.182639 2.858213 3.830826 4.937104 2.509853 0.000000 5.254315 2.200661 3.259921 1.363757 3.611610 3.842651 1.433511 2.274914 2.691531 4.726539 0.000000 1.478685 7.009481 2.454639 6.768527 6.332887 4.100129 4.790544 5.985286 3.632062 1.529959 5.458341 0.000000 8.584969 1.460436 6.136259 2.488405 3.099912 5.229579 3.687046 2.551064 4.941931 7.447305 3.593506 8.415170 0.000000 6.249747 3.599573 3.607639 4.526213 1.360728 1.370991 2.731446 2.264176 2.360100 4.229201 4.113424 5.435346 4.432882 0.000000 2.661324 6.608138 2.121613 6.491438 5.756690 3.473690 4.401963 5.510090 3.151130 1.108046 5.220387 2.161190 7.984582 4.803178 0.000000 3.377940 6.134010 2.088606 6.304736 4.822882 2.373091 4.021167 4.870227 2.589475 1.102086 5.153298 2.187898 7.419805 3.680967 1.792291 0.000000 2.374672 4.828135 1.021865 4.351201 4.857595 3.290032 2.664036 4.069938 2.077641 2.121483 2.992433 2.643655 6.287169 4.432797 2.583768 2.982524 0.000000 4.809209 3.228464 3.354473 2.113638 4.657468 4.531541 2.292468 3.346792 3.227047 4.775891 1.089080 5.299274 4.549716 5.022924 5.197593 5.406315 2.761592 0.000000 2.143203 8.022884 3.412874 7.838472 7.155223 4.799861 5.795308 6.934624 4.544934 2.172041 6.529659 1.109135 9.412476 6.133551 2.460082 2.560536 3.672945 6.378149 0.000000 2.138667 6.834146 2.746828 6.643927 6.154226 4.084862 4.734117 5.834712 3.673602 2.179157 5.409457 1.109134 8.190541 5.310022 3.086951 2.512029 2.966330 5.320210 1.812649 0.000000 8.977369 2.114132 6.688917 2.801130 3.846020 5.905858 4.266307 3.258063 5.553887 8.023837 3.993353 8.844744 1.102911 5.148535 8.652052 8.019155 6.765648 4.849020 9.873130 8.507889 0.000000 9.120617 2.113956 6.688284 2.800635 3.846065 5.905393 4.266000 3.257889 5.553180 8.023912 3.992697 9.056415 1.102866 5.148816 8.443226 8.064770 6.770843 4.847585 10.053216 8.934072 1.796253 0.000000 8.929875 2.077829 6.347736 3.373578 2.652797 5.035967 4.000727 2.636720 5.045566 7.537409 4.268535 8.583975 1.101225 4.008060 8.085758 7.350407 6.664601 5.306292 9.518867 8.340110 1.802786 1.802787 0.000000 6.976616 4.523650 4.450586 5.557060 2.089765 2.090136 3.825495 3.260991 3.326329 4.803393 5.205250 6.001049 5.151816 1.094520 5.330576 4.051473 5.354682 6.116185 6.556606 5.862807 5.859609 5.860283 4.534324 0.000000 0.988555 7.859713 3.660267 7.266560 7.751893 5.783030 5.749149 7.105598 4.951867 3.276300 5.939936 2.043492 9.300858 7.079637 3.574341 4.167795 3.222096 5.411853 2.446074 2.416124 9.610586 9.865524 9.679561 7.793436 0.000000 1.5201638 0.3721062 0.3047942 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5179 LenP2D= 17658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.49D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -659.380231845404 -659.393314531541 -0.013082686138 -659.541924431135 -0.148609899594 -659.547000472579 -0.005076041444 -659.563747880602 -0.016747408023 -659.566261314814 -0.002513434212 -659.566447279769 -0.000185964955 -659.566465145936 -0.000017866167 -659.566467880176 -0.000002734240 -659.566400427387 0.000067452789 -659.566400503265 -0.000000075878 -659.566400562965 -0.000000059701 -659.566400626114 -0.000000063148 -659.566400632944 -0.000000006830 -659.566400633322 -0.000000000378 -659.566400633374 -0.000000000052 -659.566400633388 -0.000000000014 -659.566400633 17 6.566244712718e+02 -3.274220811735e+03 1.090200684914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.79671351e-01 -3.12147742e-01 5.27296911e-01 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001518321 -0.020894985 -0.008151797 -0.000059841 0.020980959 0.005922223 -0.005710718 0.009795024 0.009499030 0.008868147 -0.024205028 -0.005351928 0.013451605 -0.007997809 -0.000822997 -0.001486060 0.000534642 -0.001894630 0.012463471 0.001199373 0.003105225 -0.013177057 0.005355508 0.000840515 -0.002429285 0.002561281 -0.004743040 0.000409693 0.011128771 -0.007057359 -0.004244704 0.016752423 0.003909409 -0.000853528 0.005031467 -0.002789611 0.003354967 -0.000572498 0.000314780 -0.008819797 -0.001781991 -0.000694235 0.001855202 0.002062740 0.007579704 0.003370295 -0.010436996 0.002417823 0.001784338 -0.000801111 -0.001840281 0.001479767 -0.009025188 -0.002524046 0.000354820 0.007595421 -0.001569495 0.003793076 0.006964413 -0.001861875 -0.002219998 0.000415582 -0.001102542 -0.002549883 -0.000030325 0.000444669 -0.004971483 -0.003715998 -0.001972900 0.001235239 -0.005901840 -0.001359334 -0.004379945 -0.005013835 0.009702691 0.024205028 0.007128009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.573565144781 -659.573587505003 -0.000022360222 -659.573587416667 0.000000088336 -659.573587651524 -0.000000234857 -659.573587697120 -0.000000045597 -659.573587704064 -0.000000006944 -659.573587704918 -0.000000000854 -659.573587704995 -0.000000000077 -659.573587704983 0.000000000012 -659.573587705 9 6.566115835200e+02 -3.262861246882e+03 1.084575697767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779136 -14.073108 -14.030536 -14.030075 -13.996002 -13.990739 -9.993861 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13235 0.85955 0.94157 0.91770 1.22857 0.99668 1.21247 0.45034 0.26922 0.47219 1.15925 0.83097 0.83389 0.70892 0.98818 0.92390 1.14068 0.10413 0.08201 0.39480 1.15909 0.83121 0.81963 0.72049 0.95269 0.99282 1.18017 0.08328 0.16564 0.45739 1.16010 0.83001 0.91394 0.81551 0.98850 0.92943 0.88989 0.08304 0.11557 0.29183 1.15975 0.83033 0.88576 0.74495 1.08408 0.94816 0.89841 0.19618 0.00218 0.30699 1.15968 0.83041 0.87915 0.73369 1.06995 0.97325 0.90521 0.19669 0.04429 0.32115 1.17419 0.81401 0.74481 0.43304 0.90217 0.90176 0.86531 -0.04036 -0.07540 0.25598 1.17430 0.81409 0.76853 0.25377 0.87399 0.88431 0.82974 0.07362 -0.02697 0.20560 1.17441 0.81406 0.77532 0.25251 0.88362 0.89055 0.77475 -0.00069 0.02776 0.17949 1.17427 0.81426 0.73391 0.61966 0.79567 0.92416 0.93447 0.04534 0.14725 0.16428 1.17433 0.81413 0.75886 0.54471 0.85618 0.93694 0.81715 0.11437 0.15610 0.24329 1.17444 0.81427 0.74679 0.60812 0.93900 0.71672 0.92020 0.17647 0.04579 0.17568 1.17422 0.81438 0.73657 0.69856 0.75836 0.97926 0.96441 0.07846 0.20141 0.20643 1.17448 0.81423 0.78268 0.46519 0.84001 0.96098 0.75110 0.21314 0.14264 0.21448 0.51142 0.25499 0.50341 0.23333 0.48783 0.17849 0.51286 0.22698 0.51404 0.28351 0.51333 0.27502 0.50953 0.24667 0.50949 0.24608 0.50495 0.23275 0.51628 0.24266 0.48721 0.15524 Mulliken charges: 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 O N N N N N C C C C C C C C H H H H H H H H H H H -0.480630 -0.166740 -0.362408 -0.017810 -0.056792 -0.113478 0.024496 0.149009 0.228231 -0.353282 -0.416075 -0.317494 -0.612047 -0.358927 0.233594 0.263257 0.333682 0.260162 0.202451 0.211658 0.243794 0.244431 0.262307 0.241061 0.357550 0.00000 -1.41160303e+00 -4.37167875e-01 5.05082814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5879 -1.1112 1.2838 3.9694 -58.5437 -86.5386 -82.4815 4.4662 -6.0651 -2.1609 17.3109 -10.6840 -6.6269 4.4662 -6.0651 -2.1609 -43.1847 13.3054 1.5780 -26.9821 -12.1686 38.0976 0.3217 1.3654 4.5842 9.4619 -2681.8966 -862.2893 -133.0876 86.1845 -161.6501 98.5781 -14.8495 2.6557 -19.3405 -741.3482 -576.8963 -177.3616 -78.2009 -19.6198 4.5292 0 -659.5735877 8.168E-9 2.063E-5 12.8702412,-7.9433053,-4.9269359,3.3205068,-4.50926,-1.6065615 C01 [X(C8H11N5O1)] -1.411603 -0.4371679 0.5050828 @ 0.000002757 -0.000015862 0.000034729 0.000021410 -0.000003858 -0.000001238 -0.000052206 -0.000004467 0.000008944 0.000013138 0.000008042 -0.000007391 0.000024419 -0.000004085 0.000022147 0.000000474 -0.000025934 0.000021002 0.000003954 -0.000027004 -0.000037562 0.000007250 0.000009685 0.000029202 0.000036041 0.000042445 0.000001017 0.000019352 0.000042501 -0.000012032 -0.000077110 0.000021152 0.000025849 -0.000016130 -0.000012085 0.000031855 0.000006276 0.000013915 -0.000000165 -0.000029569 -0.000005560 -0.000060480 -0.000000922 0.000001211 -0.000007500 0.000004570 -0.000014947 -0.000022668 0.000007788 -0.000013403 -0.000002145 0.000011075 -0.000007372 0.000005684 0.000007556 -0.000001205 0.000001627 0.000004436 -0.000007923 -0.000014693 -0.000001194 -0.000002809 -0.000003784 0.000006823 0.000004233 -0.000002309 -0.000000105 0.000001492 0.000001070 0.000008749 -0.000002488 0.000014723 -0.000008830 0.000004327 -0.000025881 182.11849999999993 AuxInfo=1/0/N:13,10,12,11,14,7,9,8,3,6,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ONNN2N2N2C3C3C3CC3CCC3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s5s6;s10;s10;s3;s11;s12;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000219784 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11849999999993 0 1 AuxInfo=1/0/N:13,10,12,11,14,7,9,8,3,6,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ONNN2N2N2C3C3C3CC3CCC3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s5s6;s10;s10;s3;s11;s12;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22798.inp" -scrdir="/scratch/" chk=000219784-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 000219784 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000075 0.000023 0.017766 0.004094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.274639e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.1003981329 162 380 162 51 51 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 AuxInfo=1/0/N:13,10,12,11,14,7,9,8,3,6,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ONNN2N2N2C3C3C3CC3CCC3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s5s6;s10;s10;s3;s11;s12;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.132775 0.000000 2.757606 4.714293 0.000000 6.607359 1.401223 4.539359 0.000000 6.941046 2.464786 4.243191 3.628993 0.000000 4.933833 4.095836 2.361648 4.645462 2.458045 0.000000 4.960128 2.256815 2.457485 2.308863 2.501576 2.426014 0.000000 6.320353 1.382848 3.711250 2.303043 1.370628 2.729843 1.432176 0.000000 4.094292 3.587253 1.370480 3.739184 2.873683 1.374846 1.437581 2.429026 0.000000 2.394142 6.066695 1.467077 5.993490 5.182639 2.858213 3.830826 4.937105 2.509854 0.000000 5.254314 2.200660 3.259922 1.363757 3.611609 3.842651 1.433511 2.274914 2.691530 4.726539 0.000000 1.478685 7.009482 2.454639 6.768527 6.332887 4.100130 4.790545 5.985287 3.632063 1.529960 5.458341 0.000000 8.584969 1.460436 6.136259 2.488406 3.099912 5.229578 3.687046 2.551064 4.941931 7.447305 3.593506 8.415170 0.000000 6.249747 3.599573 3.607640 4.526213 1.360727 1.370991 2.731447 2.264176 2.360100 4.229201 4.113424 5.435347 4.432881 0.000000 2.661324 6.608138 2.121612 6.491438 5.756689 3.473690 4.401962 5.510090 3.151130 1.108046 5.220386 2.161190 7.984582 4.803178 0.000000 3.377939 6.134009 2.088606 6.304736 4.822881 2.373091 4.021167 4.870226 2.589475 1.102086 5.153297 2.187899 7.419805 3.680967 1.792290 0.000000 2.374672 4.828134 1.021865 4.351200 4.857594 3.290031 2.664036 4.069938 2.077641 2.121483 2.992433 2.643655 6.287169 4.432797 2.583768 2.982523 0.000000 4.809209 3.228464 3.354474 2.113637 4.657468 4.531541 2.292468 3.346792 3.227047 4.775891 1.089080 5.299274 4.549716 5.022924 5.197592 5.406314 2.761592 0.000000 2.143203 8.022883 3.412874 7.838471 7.155222 4.799862 5.795307 6.934624 4.544934 2.172041 6.529659 1.109134 9.412476 6.133551 2.460082 2.560536 3.672945 6.378149 0.000000 2.138667 6.834147 2.746829 6.643927 6.154226 4.084863 4.734117 5.834713 3.673603 2.179158 5.409458 1.109134 8.190542 5.310023 3.086952 2.512029 2.966331 5.320211 1.812649 0.000000 8.977369 2.114132 6.688918 2.801131 3.846020 5.905858 4.266308 3.258063 5.553887 8.023838 3.993353 8.844745 1.102911 5.148535 8.652052 8.019155 6.765648 4.849020 9.873130 8.507890 0.000000 9.120616 2.113956 6.688284 2.800634 3.846065 5.905392 4.266000 3.257888 5.553179 8.023912 3.992697 9.056415 1.102865 5.148816 8.443225 8.064769 6.770843 4.847584 10.053215 8.934072 1.796253 0.000000 8.929875 2.077830 6.347737 3.373579 2.652797 5.035966 4.000728 2.636720 5.045566 7.537409 4.268536 8.583976 1.101225 4.008060 8.085757 7.350406 6.664601 5.306292 9.518866 8.340111 1.802787 1.802788 0.000000 6.976616 4.523650 4.450587 5.557060 2.089765 2.090136 3.825495 3.260991 3.326329 4.803393 5.205250 6.001050 5.151815 1.094520 5.330576 4.051473 5.354682 6.116185 6.556606 5.862808 5.859609 5.860283 4.534324 0.000000 0.988555 7.859713 3.660267 7.266560 7.751892 5.783030 5.749149 7.105598 4.951867 3.276300 5.939936 2.043491 9.300858 7.079637 3.574341 4.167794 3.222096 5.411853 2.446073 2.416123 9.610586 9.865524 9.679561 7.793436 0.000000 C8H11N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11849999999993 AuxInfo=1/0/N:13,10,12,11,14,7,9,8,3,6,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ONNN2N2N2C3C3C3CC3CCC3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s5s6;s10;s10;s3;s11;s12;s12;s13;s13;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5201638 0.3721062 0.3047942 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5179 LenP2D= 17658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.49D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -659.394675960394 -659.410214527647 -0.015538567253 -659.549685599802 -0.139471072154 -659.556021082955 -0.006335483153 -659.570840865161 -0.014819782206 -659.573406138046 -0.002565272885 -659.573616085267 -0.000209947221 -659.573635131247 -0.000019045980 -659.573637482477 -0.000002351230 -659.573588987084 0.000048495393 -659.573589102489 -0.000000115405 -659.573589157081 -0.000000054592 -659.573589251755 -0.000000094674 -659.573589260140 -0.000000008385 -659.573589260615 -0.000000000475 -659.573589260701 -0.000000000086 -659.573589260729 -0.000000000028 -659.573589261 17 6.566115691760e+02 -3.262861210880e+03 1.084575654311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339015. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 4.32D+02 1.65D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 2.35D+02 2.32D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 8.16D-01 1.09D-01. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 3.03D-04 1.69D-03. 53 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 4.79D-08 2.63D-05. 9 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 3.23D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 5.52D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.451 -4.054 134.054 4.686 1.955 67.059 345.780 -10.297 280.156 18.978 9.320 105.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1036.599S 2017-11-27T18:32:41.000+01:00 -18.77914 -14.07311 -14.03054 -14.03008 -13.99600 -13.99074 -9.99386 -9.97049 -9.96234 -9.95794 -9.93868 -9.93274 -9.93159 -9.91889 -0.96751 -0.94401 -0.90514 -0.86579 -0.80113 -0.77135 -0.72734 -0.69079 -0.64617 -0.60890 -0.58943 -0.56619 -0.53884 -0.50354 -0.48227 -0.46984 -0.45294 -0.44276 -0.42936 -0.41552 -0.39765 -0.39312 -0.38382 -0.37910 -0.36556 -0.35436 -0.34658 -0.33366 -0.31137 -0.29778 -0.25079 -0.24336 -0.23962 -0.23335 -0.22519 -0.20338 -0.19079 -0.06499 -0.03100 -0.00119 0.01814 0.06235 0.08446 0.09256 0.10108 0.10313 0.11067 0.12086 0.12525 0.12673 0.14251 0.14751 0.15668 0.16774 0.17316 0.17476 0.17923 0.18554 0.20642 0.20799 0.22569 0.22894 0.23741 0.24855 0.25849 0.26800 0.27736 0.28587 0.29110 0.29642 0.30416 0.31013 0.31876 0.32853 0.33343 0.35208 0.35394 0.35851 0.38308 0.39945 0.40685 0.41713 0.43007 0.44686 0.47073 0.48567 0.50050 0.51664 0.53476 0.53646 0.54669 0.57700 0.58081 0.60629 0.61972 0.62306 0.64694 0.65529 0.67934 0.69283 0.71156 0.71551 0.72868 0.73903 0.77686 0.83040 0.84313 0.84961 0.88429 0.89553 0.90918 0.93891 0.95318 0.97047 0.97945 1.00806 1.04073 1.05691 1.06447 1.07368 1.10939 1.12677 1.14510 1.16856 1.19230 1.20112 1.20733 1.24879 1.35576 1.37728 1.45745 1.47139 1.54646 1.59734 22.32577 22.47382 22.48271 22.55024 22.57503 22.59972 22.60740 22.71948 31.44540 31.48093 31.49201 31.54416 31.56937 41.44628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N N C C C C C C C C H H H H H H H H H H H -0.480620 -0.166725 -0.362398 -0.017799 -0.056819 -0.113508 0.024518 0.149011 0.228246 -0.353285 -0.416091 -0.317532 -0.612030 -0.358932 0.233596 0.263254 0.333681 0.260170 0.202459 0.211671 0.243788 0.244427 0.262300 0.241069 0.357549 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 -0.123071 -0.166725 -0.028717 -0.017799 -0.056819 -0.113508 0.024518 0.149011 0.228246 0.143565 -0.155921 0.096597 0.138486 -0.117863 0.00000 -1.41792305e+00 -4.05312107e-01 5.13868024e-01 1.84451497e+02 -4.05446031e+00 1.34054018e+02 4.68646052e+00 1.95470848e+00 6.70586832e+01 -5.3075 -4.8482 -0.0005 0.0002 0.0005 6.5035 27.8837 62.8343 84.1737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8646 62.8336 84.1665 104.9845 121.0178 166.0117 176.3645 245.3416 254.2024 279.3614 285.5831 303.5018 363.5263 470.9052 517.9849 524.1361 543.3386 619.4955 630.0981 640.3320 666.8635 717.0497 735.9073 786.3825 827.3911 839.4014 870.2214 897.4040 933.5653 955.0004 1001.6002 1026.9423 1073.4288 1114.1559 1122.6172 1129.0158 1178.9384 1189.4750 1206.9665 1220.7215 1249.3387 1267.9583 1309.7965 1330.9230 1345.5142 1358.7088 1387.8970 1399.4838 1416.0897 1432.6499 1451.3328 1467.1047 1469.2771 1471.0913 1488.8980 1497.8666 1542.7072 1601.6528 2963.2128 2986.5164 3003.2127 3027.5388 3091.2493 3095.0579 3124.1655 3158.3184 3213.1844 3556.7683 3591.9085 4.2977 3.9401 3.8536 1.2079 2.5272 4.2316 4.9538 4.6222 3.1828 1.4920 2.4387 4.8734 2.4629 4.2397 5.5844 3.3076 3.7682 2.0047 6.1982 1.9222 10.9955 4.8022 5.8602 3.2378 1.7718 2.7310 3.9993 3.6052 1.4337 2.8122 3.0778 3.2548 1.7842 2.2368 2.2805 1.3103 2.1741 1.5278 1.1640 2.2229 5.4490 1.2738 5.2022 2.7160 1.4876 3.4818 1.7625 1.4580 1.6851 1.8125 1.9277 1.0899 1.0439 1.0856 1.4330 2.9567 6.4531 6.2345 1.0554 1.0697 1.0331 1.1061 1.0954 1.1025 1.1016 1.0919 1.0974 1.0771 1.0668 0.0020 0.0092 0.0161 0.0078 0.0218 0.0687 0.0908 0.1639 0.1212 0.0686 0.1172 0.2645 0.1918 0.5539 0.8828 0.5354 0.6554 0.4533 1.4499 0.4644 2.8810 1.4548 1.8699 1.1797 0.7146 1.1337 1.7844 1.7106 0.7362 1.5111 1.8192 2.0224 1.2113 1.6360 1.6933 0.9841 1.7804 1.2736 0.9991 1.9516 5.0111 1.2066 5.2583 2.8346 1.5867 3.7871 2.0003 1.6824 1.9910 2.1919 2.3924 1.3821 1.3277 1.3842 1.8717 3.9085 9.0486 9.4229 5.4602 5.6212 5.4897 5.9736 6.1673 6.2226 6.3347 6.4174 6.6753 8.0278 8.1094 1.8132 4.3017 4.5702 0.7974 3.1987 7.8653 0.5661 14.2055 8.3360 101.4415 50.7581 3.1766 21.2298 9.6714 2.2454 7.5552 7.7622 47.3897 25.6995 60.6975 5.4102 3.2350 17.2862 32.6366 13.0628 1.0040 46.5788 15.3532 9.9751 9.1251 2.3568 69.5368 21.9962 24.9937 19.2266 1.0466 7.9770 60.9472 3.5448 3.8681 36.4828 38.3334 45.7884 51.6391 95.4744 15.5407 9.6622 0.3361 8.4174 2.0636 83.8677 15.5239 15.7996 8.6367 8.9434 5.5734 127.7765 666.4480 69.3744 28.6009 52.6130 94.7968 8.0200 19.9348 3.2177 23.1424 2.3821 91.3110 6.4908 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 0.04 0.26 -0.01 0.00 0.04 0.01 -0.03 -0.21 0.01 0.01 -0.07 -0.04 -0.01 0.11 -0.03 -0.02 -0.03 0.00 -0.01 -0.10 -0.02 0.00 0.03 -0.01 -0.02 -0.11 -0.01 -0.05 -0.15 0.02 0.00 -0.16 0.11 0.08 0.07 -0.02 0.01 0.16 -0.04 -0.02 0.07 -0.14 -0.19 -0.10 0.03 -0.01 -0.31 0.02 -0.03 -0.18 0.04 0.00 -0.25 0.10 0.09 0.14 0.25 0.20 0.02 -0.09 -0.03 0.16 0.04 0.06 0.18 -0.04 0.01 0.22 -0.06 -0.02 0.13 0.10 0.11 0.41 0.18 -0.10 -0.05 -0.05 -0.03 0.04 -0.01 0.09 -0.05 -0.10 -0.02 0.03 0.02 0.00 -0.04 0.03 0.08 -0.09 -0.03 0.05 -0.09 -0.01 0.01 -0.04 -0.01 0.08 -0.09 -0.04 0.07 0.14 -0.08 0.03 -0.05 0.07 -0.14 0.12 -0.06 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