Gaussian 09 GINC-KIMIK2068 CBGUSER 000220916 EM64L-G09RevD.01 5-Dec-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 225.59019999999987 0 1 AuxInfo=1/0/N:13,10,14,15,11,12,9,6,16,8,7,1,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:26ClO1NN2N2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s2;s3;s5s6;s3;s4s7;s6;s8;s8;s9;s11;s12;s1s14s15;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3242.inp" -scrdir="/scratch/" chk=000220916.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220916 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 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 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 R27 1 2 3 3 3 4 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 5 4 6 8 9 7 7 10 9 11 12 13 17 18 19 14 20 15 21 22 23 24 16 25 16 26 1.7214 1.1972 1.3888 1.3916 1.4425 1.3554 1.4084 1.4202 1.4689 1.453 1.4056 1.4077 1.4741 1.1 1.1034 1.1115 1.3962 1.0901 1.3947 1.0942 1.1034 1.1012 1.1032 1.3977 1.0914 1.3986 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 4 4 6 3 2 3 3 7 5 5 6 3 3 11 4 4 7 6 6 6 17 17 18 8 8 14 8 8 15 9 9 9 22 22 23 11 11 16 12 12 16 1 1 14 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 8 8 9 7 7 10 10 6 9 9 11 12 12 7 13 13 17 18 19 18 19 19 14 20 20 15 21 21 22 23 24 23 24 24 16 25 25 16 26 26 14 15 15 111.7385 119.0728 129.1753 106.7689 119.2518 105.8624 125.9336 128.1977 131.4836 122.4719 106.037 119.6827 119.1458 121.1693 109.5898 123.4319 126.9783 113.6378 111.7974 110.1367 108.0518 107.4137 105.3817 119.283 120.8934 119.8147 119.3233 120.1413 120.5308 110.8701 112.5925 110.9259 107.8012 106.4859 107.9054 119.1325 120.3598 120.5058 119.0944 120.3822 120.5233 118.9915 119.0277 121.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 6 8 4 4 8 8 4 4 6 6 3 3 2 2 3 3 10 10 3 3 3 7 7 7 5 5 6 6 3 3 12 12 3 3 11 11 4 4 4 7 7 7 8 8 20 20 8 8 21 21 11 11 25 25 12 12 26 26 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 6 6 6 6 8 8 8 8 9 9 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 9 7 10 7 10 11 12 11 12 7 13 6 9 5 9 5 9 17 18 19 17 18 19 4 13 4 13 14 20 14 20 15 21 15 21 22 23 24 22 23 24 16 25 16 25 16 26 16 26 1 15 1 15 1 14 1 14 0.613 179.404 -0.4425 178.7036 -179.0794 0.0667 139.0595 -40.3989 -42.3893 138.1524 -0.5254 179.4967 0.3919 179.2492 179.1033 0.1064 -0.0168 -179.0137 -34.9055 87.733 -155.4648 144.0493 -93.3122 23.4899 -178.8445 1.1324 0.2648 -179.7583 179.0309 -2.0584 -1.522 177.3887 -179.3453 1.4354 1.2047 -178.0146 -120.7801 0.0853 121.1246 59.246 -179.8886 -58.8493 0.7198 -179.7771 -178.2029 1.3003 -0.0927 179.9961 179.1234 -0.7878 -179.8682 0.384 0.6294 -179.1184 179.5505 -0.7018 -0.5384 179.2093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6432 LenP2D= 21476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.44D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00853 0.01164 0.01401 0.01475 0.01548 0.01650 0.01816 0.01870 0.02034 0.02100 0.02110 0.02114 0.02127 0.02132 0.02136 0.02157 0.03172 0.03306 0.07273 0.07490 0.07547 0.07678 0.15359 0.15867 0.15988 0.15998 0.16004 0.16021 0.16039 0.16057 0.16124 0.16269 0.20385 0.22004 0.22902 0.23669 0.24607 0.24902 0.24999 0.25111 0.25820 0.26259 0.28905 0.30562 0.32484 0.33311 0.33324 0.33371 0.33577 0.33655 0.34349 0.34630 0.34741 0.34836 0.35438 0.35683 0.36870 0.38794 0.39641 0.40609 0.41770 0.42042 0.43315 0.44926 0.45991 0.46091 0.47472 0.48701 0.51772 0.55440 0.81150 RFO step: Lambda=-3.95520471D-07. 1 2 3 0.00226308 0.00000367 0.00000000 0.00000344 0.00000011 0.00000011 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 R27 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 A44 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 D57 D58 3.43693 2.45966 2.70965 2.60642 2.70858 2.55365 2.66922 2.70365 2.83045 2.73702 2.67691 2.67754 2.83187 2.08425 2.09219 2.08098 2.66624 2.06500 2.66185 2.06410 2.08676 2.08180 2.08614 2.66112 2.06638 2.66422 2.06646 1.96819 2.04089 2.27378 1.82628 2.02390 1.83316 2.20176 2.24575 2.29891 2.12193 1.86188 2.11508 2.06885 2.09868 1.93507 2.11730 2.23080 1.95639 1.94547 1.89550 1.89261 1.92440 1.84646 2.09297 2.10916 2.08049 2.09345 2.08003 2.10964 1.93308 1.92344 1.93148 1.90277 1.86309 1.90878 2.07878 2.10101 2.10325 2.07944 2.10148 2.10226 2.07970 2.08085 2.12259 0.01731 3.13426 -0.01984 3.05082 -3.13264 -0.06198 2.55962 -0.54573 -0.61175 2.56608 -0.00722 3.12847 0.06944 -3.10941 3.12279 0.01434 0.05456 -3.05389 -0.44125 1.68392 -2.57178 2.61256 -1.54545 0.48203 -3.11689 0.03109 -0.00433 -3.13954 -3.13722 -0.03193 -0.03248 3.07281 3.13277 0.00395 0.02707 -3.10175 -2.06420 0.04280 2.15629 1.07041 -3.10578 -0.99229 0.01425 3.13730 -3.09164 0.03141 -0.00355 3.13670 3.12505 -0.01788 3.14060 0.00948 0.01757 -3.11355 3.13722 -0.01485 -0.00303 3.12809 0.00006 0.00003 -0.00013 0.00003 -0.00001 0.00005 -0.00019 -0.00001 -0.00009 0.00001 -0.00006 -0.00004 -0.00006 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00004 -0.00011 -0.00003 -0.00001 0.00007 -0.00006 0.00005 -0.00003 0.00001 -0.00010 0.00009 -0.00001 0.00001 0.00000 -0.00008 0.00003 0.00005 -0.00004 -0.00005 0.00010 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00007 0.00004 0.00004 -0.00007 0.00003 0.00004 -0.00007 -0.00007 0.00014 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00026 0.00005 0.00007 -0.00010 0.00008 0.00013 -0.00003 0.00007 -0.00013 0.00001 -0.00005 0.00008 -0.00006 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00006 -0.00002 0.00000 -0.00005 0.00006 -0.00003 -0.00027 -0.00005 -0.00003 0.00007 -0.00025 0.00015 0.00009 -0.00001 -0.00003 0.00003 -0.00001 -0.00014 0.00015 0.00000 -0.00019 0.00002 0.00019 0.00003 -0.00005 0.00000 -0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00012 -0.00006 0.00000 -0.00005 0.00011 0.00013 -0.00009 0.00006 0.00003 -0.00008 0.00004 0.00004 -0.00007 -0.00006 0.00014 -0.00058 -0.00017 0.00027 0.00011 -0.00021 -0.00037 -0.00208 -0.00162 -0.00158 -0.00112 0.00064 0.00049 0.00016 -0.00014 -0.00014 0.00012 0.00003 0.00029 0.00290 0.00301 0.00285 0.00270 0.00281 0.00265 -0.00026 -0.00010 -0.00050 -0.00033 0.00032 0.00009 -0.00015 -0.00038 -0.00031 -0.00024 0.00015 0.00022 0.00231 0.00212 0.00225 0.00213 0.00194 0.00207 0.00001 -0.00006 0.00024 0.00017 -0.00001 0.00002 -0.00008 -0.00004 -0.00005 0.00013 0.00002 0.00020 0.00005 -0.00013 0.00002 -0.00017 0.00020 -0.00002 -0.00032 0.00003 0.00007 0.00013 -0.00018 -0.00008 -0.00020 0.00002 -0.00009 -0.00006 -0.00011 -0.00002 -0.00004 0.00009 0.00001 0.00005 0.00004 0.00001 0.00003 0.00000 -0.00004 -0.00011 -0.00005 -0.00013 -0.00005 0.00003 0.00036 -0.00040 0.00007 0.00004 -0.00001 -0.00037 0.00043 -0.00018 0.00016 0.00001 -0.00035 0.00019 0.00018 -0.00011 -0.00017 0.00028 0.00002 -0.00005 0.00021 0.00008 -0.00013 -0.00014 -0.00004 -0.00015 0.00021 -0.00006 0.00007 0.00000 0.00012 -0.00003 0.00007 -0.00021 0.00003 0.00001 -0.00023 0.00012 0.00011 -0.00022 0.00010 0.00012 -0.00021 -0.00018 0.00039 -0.00024 -0.00045 -0.00015 0.00049 0.00009 0.00072 -0.00014 -0.00090 -0.00038 -0.00115 0.00052 -0.00007 -0.00007 -0.00038 0.00017 0.00045 -0.00044 -0.00017 0.00083 0.00091 0.00084 0.00158 0.00167 0.00160 -0.00038 0.00026 -0.00063 0.00002 -0.00047 0.00000 0.00031 0.00078 0.00037 0.00041 -0.00037 -0.00033 0.00290 0.00270 0.00274 0.00219 0.00199 0.00203 -0.00002 0.00013 -0.00047 -0.00033 0.00015 0.00009 0.00011 0.00005 0.00008 -0.00021 -0.00006 -0.00035 -0.00015 0.00015 -0.00009 0.00020 0.00049 0.00024 -0.00027 0.00011 -0.00003 0.00021 -0.00005 -0.00011 -0.00013 -0.00011 -0.00008 -0.00011 -0.00004 -0.00008 -0.00006 0.00008 0.00002 0.00006 0.00006 0.00004 0.00004 -0.00002 -0.00006 -0.00015 -0.00008 -0.00019 -0.00007 0.00003 0.00032 -0.00034 0.00004 -0.00023 -0.00006 -0.00040 0.00049 -0.00042 0.00031 0.00010 -0.00036 0.00016 0.00021 -0.00012 -0.00031 0.00042 0.00002 -0.00024 0.00022 0.00027 -0.00010 -0.00019 -0.00004 -0.00020 0.00025 -0.00006 0.00009 -0.00003 0.00000 -0.00009 0.00007 -0.00026 0.00014 0.00015 -0.00032 0.00018 0.00014 -0.00030 0.00014 0.00016 -0.00028 -0.00024 0.00052 -0.00081 -0.00061 0.00013 0.00060 -0.00012 0.00035 -0.00222 -0.00252 -0.00196 -0.00226 0.00116 0.00041 0.00008 -0.00052 0.00004 0.00057 -0.00041 0.00013 0.00373 0.00392 0.00369 0.00428 0.00447 0.00425 -0.00065 0.00017 -0.00113 -0.00032 -0.00015 0.00009 0.00015 0.00039 0.00007 0.00017 -0.00022 -0.00012 0.00521 0.00482 0.00499 0.00432 0.00393 0.00410 0.00000 0.00007 -0.00023 -0.00016 0.00014 0.00011 0.00003 0.00001 0.00003 -0.00008 -0.00004 -0.00015 -0.00010 0.00002 -0.00007 0.00004 3.43742 2.45991 2.70938 2.60652 2.70855 2.55386 2.66917 2.70354 2.83032 2.73691 2.67682 2.67743 2.83184 2.08417 2.09212 2.08106 2.66626 2.06506 2.66192 2.06414 2.08680 2.08178 2.08608 2.66097 2.06631 2.66403 2.06638 1.96822 2.04121 2.27344 1.82633 2.02367 1.83310 2.20136 2.24625 2.29849 2.12224 1.86198 2.11472 2.06901 2.09889 1.93495 2.11698 2.23123 1.95641 1.94523 1.89573 1.89287 1.92430 1.84627 2.09293 2.10896 2.08075 2.09339 2.08011 2.10961 1.93308 1.92335 1.93155 1.90251 1.86323 1.90893 2.07846 2.10119 2.10339 2.07914 2.10162 2.10242 2.07942 2.08061 2.12311 0.01649 3.13365 -0.01971 3.05143 -3.13276 -0.06162 2.55740 -0.54825 -0.61372 2.56382 -0.00606 3.12888 0.06952 -3.10994 3.12283 0.01490 0.05416 -3.05377 -0.43752 1.68784 -2.56809 2.61684 -1.54098 0.48627 -3.11754 0.03125 -0.00546 -3.13986 -3.13737 -0.03185 -0.03233 3.07320 3.13284 0.00412 0.02685 -3.10187 -2.05899 0.04762 2.16128 1.07473 -3.10184 -0.98818 0.01424 3.13737 -3.09187 0.03126 -0.00341 3.13681 3.12508 -0.01788 3.14063 0.00939 0.01753 -3.11371 3.13712 -0.01484 -0.00310 3.12812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000041 0.009651 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.137668e-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 R27 1 2 3 3 3 4 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 5 4 6 8 9 7 7 10 9 11 12 13 17 18 19 14 20 15 21 22 23 24 16 25 16 26 1.8187 1.3016 1.4339 1.3793 1.4333 1.3513 1.4125 1.4307 1.4978 1.4484 1.4166 1.4169 1.4986 1.1029 1.1071 1.1012 1.4109 1.0928 1.4086 1.0923 1.1043 1.1016 1.1039 1.4082 1.0935 1.4098 1.0935 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 A44 4 4 6 3 2 3 3 7 5 5 6 3 3 11 4 4 7 6 6 6 17 17 18 8 8 14 8 8 15 9 9 9 22 22 23 11 11 16 12 12 16 1 1 14 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 8 8 9 7 7 10 10 6 9 9 11 12 12 7 13 13 17 18 19 18 19 19 14 20 20 15 21 21 22 23 24 23 24 24 16 25 25 16 26 26 14 15 15 112.7687 116.9345 130.278 104.6384 115.961 105.0321 126.1518 128.672 131.7179 121.5779 106.6777 121.1854 118.5363 120.2456 110.8713 121.3121 127.8156 112.0926 111.4671 108.6044 108.4384 110.2598 105.7941 119.9183 120.846 119.2035 119.9456 119.1768 120.8734 110.7571 110.2051 110.6659 109.0208 106.7473 109.365 119.1052 120.3791 120.5071 119.1433 120.406 120.4507 119.1582 119.2238 121.6153 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 D57 6 8 4 4 8 8 4 4 6 6 3 3 2 2 3 3 10 10 3 3 3 7 7 7 5 5 6 6 3 3 12 12 3 3 11 11 4 4 4 7 7 7 8 8 20 20 8 8 21 21 11 11 25 25 12 12 26 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 6 6 6 6 8 8 8 8 9 9 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 9 7 10 7 10 11 12 11 12 7 13 6 9 5 9 5 9 17 18 19 17 18 19 4 13 4 13 14 20 14 20 15 21 15 21 22 23 24 22 23 24 16 25 16 25 16 26 16 26 1 15 1 15 1 14 1 0.9916 179.5799 -1.1367 174.7993 -179.487 -3.5511 146.6552 -31.2682 -35.051 147.0256 -0.4138 179.2478 3.9787 -178.1563 178.9227 0.8214 3.1261 -174.9752 -25.282 96.4816 -147.3524 149.6885 -88.5479 27.6181 -178.5847 1.7812 -0.2482 -179.8823 -179.7494 -1.8295 -1.8611 176.0588 179.4946 0.2263 1.551 -177.7173 -118.27 2.4522 123.5462 61.3299 -177.948 -56.8539 0.8162 179.7539 -177.1379 1.7998 -0.2033 179.7197 179.0523 -1.0247 179.943 0.543 1.0068 -178.3933 179.7494 -0.8509 -0.1735 -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|-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 0 225.59019999999987 AuxInfo=1/0/N:13,10,14,15,11,12,9,6,16,8,7,1,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:26ClO1NN2N2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s2;s3;s5s6;s3;s4s7;s6;s8;s8;s9;s11;s12;s1s14s15;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.742335 0.000000 5.927955 4.229141 0.000000 6.716863 4.543076 1.388774 0.000000 9.448627 1.197184 3.633361 3.629199 0.000000 6.888746 2.934177 1.391631 2.301508 2.578801 0.000000 8.126091 2.250451 2.243647 2.295453 1.408364 1.420183 0.000000 4.485525 5.494017 1.442523 2.440593 5.025560 2.560023 3.662433 0.000000 7.982860 3.584214 2.202727 1.355412 2.508418 2.295296 1.453033 3.563739 0.000000 6.890453 3.046173 2.548228 3.715953 3.262928 1.468885 2.598946 3.165677 3.736154 0.000000 3.988097 5.916787 2.462667 3.622032 5.667262 3.132942 4.420434 1.405603 4.603814 3.192912 0.000000 3.987418 6.569188 2.457700 2.927171 5.993516 3.700609 4.612706 1.407657 4.200840 4.387154 2.450581 0.000000 9.196643 4.291575 3.626098 2.492290 3.095934 3.732051 2.619322 4.903316 1.474056 5.131860 5.991218 5.340473 0.000000 2.692403 7.263569 3.736461 4.786928 7.046221 4.489043 5.789993 2.417582 5.889280 4.411107 1.396151 2.817267 7.234890 0.000000 2.693670 7.803527 3.732542 4.284386 7.310392 4.901536 5.937272 2.418589 5.578940 5.339265 2.818326 1.394682 6.704816 2.445467 0.000000 1.721408 8.083506 4.206619 5.031542 7.743664 5.197450 6.410038 2.764148 6.275043 5.326864 2.408888 2.407957 7.521106 1.397684 1.398617 0.000000 6.160518 4.007625 2.803053 4.109529 4.217302 2.159464 3.443219 2.958462 4.395966 1.099989 2.866469 4.021827 5.834942 3.860601 4.782539 4.693261 0.000000 6.990851 3.407945 3.080978 4.242362 3.725249 2.139791 3.166600 3.550548 4.280017 1.103378 3.193657 4.901015 5.641848 4.370492 5.736094 5.497228 1.783147 0.000000 7.889007 2.392552 3.408468 4.392167 2.948963 2.125395 2.765837 4.184237 4.112527 1.111538 4.292676 5.316911 5.367274 5.472569 6.308324 6.352566 1.782502 1.761699 0.000000 4.848756 5.418964 2.698685 3.911819 5.309046 2.937549 4.213115 2.176548 4.645158 2.735802 1.090067 3.439984 6.047242 2.156582 3.908038 3.398549 2.637705 2.399883 3.818933 0.000000 4.859757 6.601773 2.678225 2.677833 5.893543 3.923124 4.548021 2.173866 3.895733 4.837470 3.438572 1.094226 4.834569 3.911290 2.166331 3.406711 4.577497 5.489518 5.644455 4.340172 0.000000 9.859573 4.264429 4.232079 3.219996 3.112402 4.163574 2.949625 5.540515 2.132856 5.474599 6.468545 6.139465 1.103362 7.756280 7.481926 8.179076 6.313073 5.811659 5.658538 6.365155 5.746486 0.000000 9.084394 5.362152 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72230 -18.79091 -14.10531 -14.08568 -14.03446 -9.98091 -9.97957 -9.97782 -9.95238 -9.94157 -9.93898 -9.93774 -9.93734 -9.93399 -9.91745 -9.89833 -9.20350 -7.02881 -7.01544 -7.01473 -1.08888 -0.99133 -0.85234 -0.82144 -0.77997 -0.76858 -0.71881 -0.70785 -0.68476 -0.65547 -0.63300 -0.59327 -0.56723 -0.53090 -0.52149 -0.49527 -0.46276 -0.46069 -0.43769 -0.43408 -0.42346 -0.41476 -0.41142 -0.40254 -0.38905 -0.38670 -0.38135 -0.36682 -0.36493 -0.36068 -0.35117 -0.34260 -0.32938 -0.31765 -0.28717 -0.26391 -0.25942 -0.24909 -0.23721 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 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 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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|26 H 1S|2S 0.74381 1.22405 0.97435 1.00995 1.08834 0.92440 1.78314 1.80320 1.80264 0.22822 0.22701 0.22735 0.68173 0.93234 0.92194 0.51540 0.94820 0.95567 1.13254 0.85904 0.98075 0.90243 1.41553 1.01114 0.93232 0.46733 0.17872 0.32884 1.15927 0.83089 0.83541 0.74804 0.98775 0.94983 1.11494 0.15149 0.11024 0.41103 1.16000 0.83001 0.90301 0.82949 0.97419 0.94257 0.92585 0.08702 0.13030 0.29870 1.16004 0.82982 0.93615 0.74946 1.09375 0.98324 0.74314 0.23877 -0.00011 0.20234 1.17438 0.81403 0.76692 0.27882 0.86662 0.90030 0.79405 -0.03326 -0.08520 0.17079 1.17428 0.81386 0.75452 0.46637 0.85742 0.90171 0.87034 0.12889 0.04841 0.26095 1.17434 0.81411 0.76532 0.29654 0.79577 0.92946 0.86626 -0.07891 -0.09480 0.06095 1.17441 0.81400 0.77570 0.31595 0.86837 0.92190 0.77304 -0.02046 -0.01249 0.20318 1.17411 0.81434 0.72212 0.70962 0.96285 0.87184 0.93269 0.24176 0.13826 0.21739 1.17434 0.81405 0.75480 0.52666 0.93220 0.88772 0.81580 0.05433 0.16294 0.20836 1.17436 0.81405 0.75637 0.54030 0.92640 0.89667 0.80242 0.07501 0.17262 0.20552 1.17413 0.81436 0.72493 0.70594 0.91874 0.90403 0.93732 0.18513 0.18457 0.21545 1.17435 0.81407 0.75207 0.52031 0.92251 0.88990 0.82037 0.00342 0.12678 0.17421 1.17435 0.81407 0.75340 0.51508 0.92932 0.88396 0.81711 0.02153 0.09172 0.18150 1.17438 0.81398 0.75616 0.61193 0.79977 0.92811 0.87077 -0.06088 0.08752 0.18862 0.50770 0.24251 0.50558 0.25182 0.49715 0.21369 0.51531 0.22780 0.50863 0.21040 0.50543 0.24735 0.50691 0.25180 0.50533 0.24751 0.51226 0.22672 0.51176 0.22566 3.0397 0.1491 -0.0176 3.0435 -120.6955 -94.2892 -97.7764 8.7090 2.3004 -5.2224 -16.4418 9.9645 6.4773 8.7090 2.3004 -5.2224 -52.1731 -2.1935 -0.1646 -24.7733 -52.3825 -8.4970 -41.0741 2.6450 -0.3633 -10.6819 -6563.9237 -1011.6330 -212.8460 126.2435 53.1408 -12.1789 -24.7992 2.9475 -8.3636 -1141.5432 -998.2062 -193.4287 -47.8000 11.4162 -20.1993 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 0 225.59019999999987 AuxInfo=1/0/N:13,10,14,15,11,12,9,6,16,8,7,1,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:26ClO1NN2N2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s2;s3;s5s6;s3;s4s7;s6;s8;s8;s9;s11;s12;s1s14s15;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.902620 0.000000 6.054188 4.229406 0.000000 6.803962 4.603172 1.433886 0.000000 9.602007 1.301598 3.624701 3.634049 0.000000 7.041159 2.937172 1.379256 2.342896 2.594547 0.000000 8.257210 2.301939 2.229994 2.306183 1.412489 1.430709 0.000000 4.621196 5.489060 1.433316 2.443835 5.018365 2.552033 3.645938 0.000000 8.071276 3.645556 2.204880 1.351334 2.497098 2.309565 1.448368 3.544378 0.000000 7.094733 3.021135 2.565776 3.786238 3.309152 1.497812 2.639781 3.192391 3.777053 0.000000 4.103935 5.904615 2.482685 3.690907 5.699583 3.137272 4.443949 1.416558 4.645439 3.197861 0.000000 4.103816 6.611733 2.449964 2.842415 5.989691 3.723647 4.594148 1.416893 4.130003 4.472905 2.456871 0.000000 9.267734 4.402962 3.650830 2.485284 3.107112 3.773697 2.646692 4.898248 1.498562 5.200836 6.058479 5.253143 0.000000 2.790442 7.283550 3.767181 4.838277 7.099405 4.521743 5.828180 2.447655 5.925150 4.463713 1.410913 2.834250 7.286014 0.000000 2.792710 7.867498 3.743739 4.222761 7.333073 4.946064 5.941850 2.446276 5.526999 5.451633 2.833757 1.408593 6.627307 2.460119 0.000000 1.818743 8.139048 4.235486 5.031848 7.793188 5.247768 6.440902 2.802469 6.272743 5.427394 2.430345 2.430235 7.511283 1.408202 1.409845 0.000000 6.295173 4.047384 2.767511 4.131343 4.294483 2.168539 3.484281 2.911366 4.412710 1.102938 2.726127 4.081654 5.883318 3.792048 4.861404 4.721757 0.000000 7.313829 3.244186 3.152956 4.357670 3.697960 2.164012 3.173968 3.669233 4.328411 1.107137 3.337347 5.056231 5.711329 4.561284 5.936873 5.714197 1.792947 0.000000 8.054225 2.422770 3.373031 4.403882 3.015749 2.123327 2.792095 4.156110 4.112620 1.101205 4.265953 5.340864 5.400553 5.492127 6.364884 6.408379 1.808391 1.761274 0.000000 4.955606 5.381711 2.734456 4.036064 5.360578 2.935413 4.260850 2.188173 4.738263 2.682827 1.092750 3.450898 6.181879 2.165475 3.925581 3.417584 2.389155 2.502437 3.764806 0.000000 4.973462 6.647340 2.651761 2.515559 5.860580 3.935623 4.501071 2.170165 3.769781 4.921693 3.439534 1.092274 4.673314 3.926213 2.180874 3.428742 4.667275 5.615927 5.663853 4.345524 0.000000 9.912770 4.404097 4.247286 3.201239 3.158690 4.212495 2.993114 5.522893 2.153610 5.568368 6.541332 6.022565 1.104264 7.808129 7.374603 8.153254 6.377237 5.894961 5.750877 6.522426 5.545702 0.000000 9.066193 5.455988 3.965923 2.584579 4.171181 4.425432 3.521229 5.000093 2.144684 5.909012 6.248013 5.080220 1.101642 7.347836 6.379404 7.387101 6.466240 6.440667 6.227765 6.529609 4.362353 1.796095 0.000000 9.948123 4.350523 4.267565 3.229272 3.081457 4.201681 2.964943 5.551775 2.152220 5.518028 6.744262 5.868031 1.103939 7.985270 7.256911 8.188104 6.200726 6.138365 5.514462 6.863455 5.216990 1.772178 1.799669 0.000000 2.921860 7.817456 4.657280 5.799588 7.773577 5.231545 6.581471 3.441659 6.812652 4.931229 2.178723 3.927582 8.200321 1.093483 3.448637 2.177642 4.234027 4.835217 5.938184 2.497275 5.019459 8.649056 8.315833 8.913046 0.000000 2.923921 8.759912 4.624816 4.879512 8.148271 5.870747 6.759481 3.440628 6.195568 6.449804 3.927225 2.176950 7.148389 3.448128 1.093521 2.178555 5.851075 6.991987 7.314650 5.018862 2.522605 7.952786 6.761821 7.736558 4.347613 0.000000 1.2774541 0.2036984 0.1789445 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6414 LenP2D= 21396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.89D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1123.39568119348 -1123.48556722754 -0.089886034056 -1123.52877393594 -0.043206708402 -1121.48796539861 2.040808537327 -1123.48526916052 -1.997303761905 -1123.63712342784 -0.151854267328 -1123.65903521297 -0.021911785128 -1123.66016551972 -0.001130306745 -1123.66045298383 -0.000287464108 -1123.66047498776 -0.000022003934 -1123.66047644000 -0.000001452244 -1123.66059238057 -0.000115940564 -1123.66059242908 -0.000000048517 -1123.66059230159 0.000000127499 -1123.66059263280 -0.000000331212 -1123.66059265955 -0.000000026757 -1123.66059266062 -0.000000001060 -1123.66059266077 -0.000000000151 -1123.66059266079 -0.000000000021 -1123.66059266076 0.000000000027 -1123.66059266 20 1.120054285467e+03 -4.848176256115e+03 1.499795897018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19592863e+00 5.86662179e-02 -6.92803793e-03 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.046313447 0.003655742 0.001025566 -0.017922724 0.131758266 0.022110185 -0.004169906 0.019290769 0.002345777 -0.004806209 -0.026941577 -0.002616068 0.000353152 -0.129304430 -0.021058207 0.003856075 -0.008894492 -0.001634599 0.018963480 -0.010737155 -0.003157420 -0.016004837 -0.001107832 0.000771337 0.010028767 0.017313245 0.003236914 -0.003075263 0.021815986 0.009326480 -0.005556225 0.003142673 -0.001331891 -0.008681479 -0.006684774 0.002387288 -0.009347482 -0.013113390 -0.002224050 0.001408398 0.006698940 -0.003782235 0.001772891 -0.006422157 0.003267895 -0.022986141 -0.001406241 -0.000621436 0.004403239 -0.001419141 -0.000663036 0.001042081 0.001880466 -0.002055408 0.003190024 -0.004574241 -0.003775520 -0.001288446 0.000793343 -0.000998196 -0.001055079 0.001465583 -0.000865896 -0.001088736 0.000809549 -0.000205023 0.003319723 0.000900972 0.000120351 -0.001119213 0.000802086 0.000599476 0.001290313 0.000815901 -0.000774514 0.001160151 -0.000538092 0.000572230 0.131758266 0.023107917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1123.68064634082 -1123.68070315490 -0.000056814084 -1123.68070220640 0.000000948498 -1123.68080905582 -0.000106849417 -1123.68080621597 0.000002839854 -1123.68080950815 -0.000003292184 -1123.68080946849 0.000000039657 -1123.68080952658 -0.000000058089 -1123.68080952997 -0.000000003391 -1123.68080953004 -0.000000000068 -1123.68080953005 -0.000000000010 -1123.68080953007 -0.000000000018 -1123.68080953 12 1.119295181678e+03 -4.823343357559e+03 1.487842912543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S 0.74384 1.22401 0.97466 1.01028 1.08975 0.92761 1.78162 1.80322 1.80261 0.22888 0.22728 0.22769 0.65533 0.92929 0.91749 0.55426 0.96658 0.97353 1.13274 0.85893 0.98867 0.93693 1.40727 0.94081 0.93259 0.49407 0.20554 0.36271 1.15930 0.83087 0.83615 0.75515 0.98968 0.94321 1.10950 0.14661 0.11371 0.41234 1.16011 0.82988 0.91208 0.84369 0.97788 0.90090 0.92970 0.08756 0.12893 0.30909 1.16028 0.82966 0.94315 0.80686 1.07206 0.94008 0.72418 0.23511 0.01241 0.23199 1.17441 0.81404 0.76772 0.29968 0.86400 0.89922 0.78256 -0.03215 -0.09398 0.16399 1.17430 0.81387 0.75594 0.47285 0.85706 0.89633 0.86587 0.10225 0.03172 0.25979 1.17435 0.81414 0.76537 0.30354 0.79885 0.93482 0.85321 -0.07117 -0.10787 0.10057 1.17443 0.81398 0.77654 0.33422 0.87069 0.92400 0.76076 -0.02385 -0.01582 0.20387 1.17415 0.81433 0.72426 0.71681 0.96359 0.85408 0.93374 0.22947 0.13341 0.22462 1.17436 0.81408 0.75386 0.53637 0.92269 0.89651 0.80435 0.05184 0.15932 0.21664 1.17438 0.81405 0.75642 0.55038 0.92100 0.90815 0.78662 0.06260 0.16775 0.21331 1.17416 0.81436 0.72538 0.71042 0.91751 0.89126 0.93839 0.18341 0.17653 0.21631 1.17437 0.81409 0.75296 0.53455 0.91502 0.89898 0.80425 0.00658 0.10929 0.19125 1.17438 0.81409 0.75406 0.53065 0.92145 0.89568 0.79920 0.01597 0.08481 0.19632 1.17451 0.81399 0.75176 0.65121 0.75573 0.92731 0.84961 -0.04435 0.04452 0.19806 0.50755 0.24792 0.50263 0.24804 0.50012 0.21058 0.51451 0.22187 0.50825 0.20457 0.50477 0.24695 0.50680 0.25363 0.50467 0.24598 0.51049 0.22799 0.51022 0.22692 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 26 Cl O N N N C C C C C C C C C C C H H H H H H H H H H -0.037939 -0.260264 -0.296521 -0.079823 0.044223 0.360509 -0.229978 0.434189 0.181193 -0.768442 -0.330019 -0.354662 -0.747720 -0.201334 -0.186605 -0.122348 0.244531 0.249323 0.289304 0.263624 0.287181 0.248280 0.239567 0.249347 0.261521 0.262861 0.00000 1.17310251e+00 -1.09841994e-01 3.35119271e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9817 -0.2792 0.0085 2.9948 -125.9285 -93.2188 -98.8971 10.6591 1.3038 -4.4036 -19.9137 12.7960 7.1177 10.6591 1.3038 -4.4036 -57.2300 -2.6855 1.6887 -22.0851 -58.3338 -4.9980 -44.8202 3.2217 0.7330 -11.8278 -6844.3993 -1055.9201 -185.0180 194.2255 27.9397 22.5253 -16.3407 -1.5797 3.8608 -1175.6901 -1024.7455 -200.5615 -35.4905 4.6963 -10.2168 0 -1123.6808095 7.097E-9 7.839E-5 -14.8053566,9.5135302,5.2918264,7.9247593,0.9693066,-3.2739936 C01 [X(C11H10Cl1N3O1)] 1.1731025 -0.109842 0.0033512 @ 0.000064094 0.000007464 -0.000000999 0.000007519 0.000027073 0.000005467 0.000044619 -0.000150873 0.000001361 0.000056210 0.000160868 -0.000109932 0.000172516 -0.000097733 -0.000016110 -0.000117300 0.000111899 0.000080858 -0.000110858 0.000067326 -0.000035139 0.000098911 -0.000007266 -0.000003116 -0.000170974 -0.000050012 0.000063561 0.000087665 -0.000120416 -0.000075357 -0.000060632 -0.000040072 0.000014803 -0.000048121 0.000074636 -0.000006096 0.000081562 0.000040913 0.000049452 0.000183382 0.000027975 -0.000014932 0.000191818 -0.000008207 0.000010908 -0.000375517 -0.000022883 0.000000785 -0.000017737 0.000005064 0.000013066 -0.000005085 -0.000004587 0.000013754 -0.000017158 0.000025502 0.000011597 -0.000023321 0.000000668 0.000017726 -0.000003136 -0.000011932 0.000002188 0.000023664 -0.000020644 -0.000016599 -0.000015487 -0.000001777 0.000005271 -0.000005348 -0.000010741 -0.000010896 -0.000019440 -0.000025122 0.000015694 -0.000021847 0.000022877 -0.000017315 225.59019999999987 AuxInfo=1/0/N:13,10,14,15,11,12,9,6,16,8,7,1,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:26ClO1NN2N2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s2;s3;s5s6;s3;s4s7;s6;s8;s8;s9;s11;s12;s1s14s15;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000220916 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.59019999999987 0 1 AuxInfo=1/0/N:13,10,14,15,11,12,9,6,16,8,7,1,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:26ClO1NN2N2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s2;s3;s5s6;s3;s4s7;s6;s8;s8;s9;s11;s12;s1s14s15;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3889.inp" -scrdir="/scratch/" chk=000220916-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220916 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 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 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| 0.000374 0.000078 0.044881 0.009477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.5244535314 188 436 188 61 61 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 26 26 26 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 0 225.59019999999987 AuxInfo=1/0/N:13,10,14,15,11,12,9,6,16,8,7,1,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:26ClO1NN2N2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s2;s3;s5s6;s3;s4s7;s6;s8;s8;s9;s11;s12;s1s14s15;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.902620 0.000000 6.054188 4.229406 0.000000 6.803962 4.603173 1.433886 0.000000 9.602007 1.301598 3.624701 3.634049 0.000000 7.041159 2.937172 1.379256 2.342896 2.594547 0.000000 8.257210 2.301939 2.229993 2.306183 1.412489 1.430709 0.000000 4.621195 5.489061 1.433316 2.443835 5.018365 2.552034 3.645938 0.000000 8.071276 3.645556 2.204879 1.351334 2.497097 2.309565 1.448368 3.544378 0.000000 7.094733 3.021135 2.565776 3.786238 3.309151 1.497812 2.639781 3.192392 3.777052 0.000000 4.103935 5.904615 2.482685 3.690907 5.699583 3.137272 4.443949 1.416558 4.645438 3.197861 0.000000 4.103816 6.611733 2.449964 2.842414 5.989691 3.723647 4.594148 1.416894 4.130002 4.472906 2.456872 0.000000 9.267734 4.402962 3.650830 2.485284 3.107111 3.773697 2.646692 4.898248 1.498562 5.200836 6.058479 5.253143 0.000000 2.790442 7.283551 3.767181 4.838277 7.099405 4.521743 5.828180 2.447654 5.925150 4.463714 1.410913 2.834250 7.286014 0.000000 2.792711 7.867498 3.743739 4.222760 7.333073 4.946064 5.941850 2.446276 5.526999 5.451634 2.833758 1.408593 6.627307 2.460119 0.000000 1.818743 8.139048 4.235486 5.031847 7.793188 5.247767 6.440902 2.802468 6.272743 5.427394 2.430345 2.430235 7.511283 1.408201 1.409845 0.000000 6.295173 4.047383 2.767510 4.131342 4.294482 2.168538 3.484280 2.911366 4.412709 1.102938 2.726127 4.081654 5.883317 3.792049 4.861404 4.721757 0.000000 7.313829 3.244186 3.152956 4.357670 3.697960 2.164012 3.173968 3.669233 4.328411 1.107138 3.337347 5.056232 5.711329 4.561284 5.936873 5.714196 1.792948 0.000000 8.054225 2.422771 3.373031 4.403882 3.015749 2.123327 2.792095 4.156110 4.112620 1.101205 4.265953 5.340864 5.400553 5.492127 6.364884 6.408378 1.808390 1.761274 0.000000 4.955606 5.381711 2.734455 4.036063 5.360577 2.935412 4.260849 2.188172 4.738262 2.682827 1.092750 3.450898 6.181879 2.165476 3.925581 3.417584 2.389155 2.502436 3.764805 0.000000 4.973462 6.647340 2.651761 2.515558 5.860580 3.935623 4.501070 2.170165 3.769780 4.921693 3.439534 1.092274 4.673314 3.926213 2.180874 3.428743 4.667275 5.615927 5.663853 4.345524 0.000000 9.912769 4.404098 4.247286 3.201239 3.158690 4.212496 2.993115 5.522893 2.153610 5.568368 6.541332 6.022565 1.104264 7.808129 7.374602 8.153254 6.377237 5.894961 5.750878 6.522425 5.545702 0.000000 9.066193 5.455988 3.965924 2.584579 4.171181 4.425432 3.521229 5.000093 2.144684 5.909012 6.248013 5.080220 1.101641 7.347836 6.379404 7.387101 6.466239 6.440667 6.227765 6.529609 4.362353 1.796094 0.000000 9.948123 4.350523 4.267565 3.229272 3.081457 4.201681 2.964943 5.551775 2.152220 5.518028 6.744261 5.868030 1.103939 7.985270 7.256910 8.188104 6.200725 6.138365 5.514463 6.863455 5.216990 1.772178 1.799669 0.000000 2.921860 7.817456 4.657280 5.799588 7.773577 5.231544 6.581471 3.441658 6.812652 4.931229 2.178723 3.927582 8.200321 1.093483 3.448637 2.177642 4.234027 4.835217 5.938183 2.497276 5.019459 8.649056 8.315833 8.913046 0.000000 2.923921 8.759912 4.624816 4.879512 8.148271 5.870746 6.759481 3.440628 6.195568 6.449804 3.927225 2.176950 7.148389 3.448127 1.093521 2.178555 5.851075 6.991986 7.314650 5.018862 2.522605 7.952785 6.761821 7.736558 4.347612 0.000000 C11H10ClN3O 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 0 225.59019999999987 AuxInfo=1/0/N:13,10,14,15,11,12,9,6,16,8,7,1,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:26ClO1NN2N2C3C3C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s2;s3;s5s6;s3;s4s7;s6;s8;s8;s9;s11;s12;s1s14s15;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2774541 0.2036984 0.1789445 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= 7260 NPrTT= 36950 LenC2= 6414 LenP2D= 21396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.89D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1123.41372108149 -1123.41228808588 0.001432995616 -1122.95533209700 0.456955988879 -1123.52745043365 -0.572118336653 -1123.58625228699 -0.058801853334 -1123.67203029529 -0.085778008305 -1123.67866153859 -0.006631243297 -1123.68039139954 -0.001729860956 -1123.68065412597 -0.000262726421 -1123.68070053064 -0.000046404679 -1123.68070425812 -0.000003727475 -1123.68080894602 -0.000104687902 -1123.68080860735 0.000000338671 -1123.68080898561 -0.000000378259 -1123.68080915668 -0.000000171069 -1123.68080931202 -0.000000155339 -1123.68080931704 -0.000000005024 -1123.68080931753 -0.000000000492 -1123.68080931756 -0.000000000025 -1123.68080931756 -0.000000000006 -1123.68080932 20 1.119295180494e+03 -4.823343340526e+03 1.487842897183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207668. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.56D-15 1.23D-09 XBig12= 8.60D+02 2.09D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.56D-15 1.23D-09 XBig12= 3.18D+02 4.52D+00. 78 vectors produced by pass 2 Test12= 9.56D-15 1.23D-09 XBig12= 1.47D+00 1.42D-01. 78 vectors produced by pass 3 Test12= 9.56D-15 1.23D-09 XBig12= 1.68D-03 4.33D-03. 65 vectors produced by pass 4 Test12= 9.56D-15 1.23D-09 XBig12= 5.41D-07 5.52D-05. 15 vectors produced by pass 5 Test12= 9.56D-15 1.23D-09 XBig12= 6.41D-11 7.24D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.23D-09 XBig12= 8.70D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.172 8.878 151.267 0.247 -9.177 75.864 542.063 69.597 332.042 6.236 -27.250 128.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1313.300S Tue Dec 5 07:11:57 2017 -100.71993 -18.78370 -14.11248 -14.08469 -14.04454 -9.98958 -9.98932 -9.98616 -9.96128 -9.94791 -9.94593 -9.94551 -9.94398 -9.94139 -9.92407 -9.90548 -9.19893 -7.02475 -7.01098 -7.01051 -1.01067 -0.98857 -0.84117 -0.81662 -0.78080 -0.76562 -0.71784 -0.71144 -0.68722 -0.66055 -0.63773 -0.59374 -0.56899 -0.53158 -0.52824 -0.49760 -0.45983 -0.45743 -0.43527 -0.43116 -0.41708 -0.41402 -0.40895 -0.39266 -0.38937 -0.38076 -0.37150 -0.36730 -0.36404 -0.36081 -0.35030 -0.34450 -0.31644 -0.31189 -0.28510 -0.26599 -0.26541 -0.26063 -0.24279 -0.22776 -0.16576 -0.13218 -0.07865 -0.07373 -0.03672 -0.02997 0.02483 0.05226 0.06765 0.06912 0.09439 0.10100 0.11254 0.11476 0.12289 0.12816 0.13408 0.13841 0.14373 0.15364 0.16745 0.17595 0.17981 0.18829 0.19371 0.19928 0.22038 0.22701 0.23777 0.25025 0.25213 0.25462 0.26407 0.27540 0.28794 0.28845 0.29703 0.31460 0.31944 0.32363 0.33545 0.33894 0.34681 0.35435 0.36185 0.36555 0.36974 0.38209 0.38729 0.39087 0.39444 0.40873 0.41998 0.42816 0.43882 0.43949 0.46730 0.47635 0.48593 0.50264 0.51616 0.54361 0.55017 0.57386 0.57700 0.58638 0.59883 0.61281 0.61785 0.63192 0.64688 0.66370 0.67497 0.69172 0.69862 0.70743 0.72886 0.76619 0.77073 0.81620 0.84152 0.86072 0.87155 0.88583 0.91620 0.94608 0.95569 0.96224 0.96899 0.99902 1.01768 1.05367 1.06310 1.07373 1.09027 1.09871 1.11986 1.14025 1.18058 1.21118 1.25402 1.29332 1.33958 1.37605 1.42613 1.45173 1.46424 1.59876 5.85851 5.89011 5.89310 8.79100 22.24725 22.34366 22.48738 22.53459 22.53771 22.58696 22.61107 22.63045 22.65974 22.69073 22.74022 31.44492 31.46832 31.50741 41.47278 217.69294 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 26 Cl O N N N C C C C C C C C C C C H H H H H H H H H H -0.037938 -0.260262 -0.296526 -0.079823 0.044224 0.360510 -0.229988 0.434179 0.181207 -0.768438 -0.330017 -0.354657 -0.747722 -0.201332 -0.186600 -0.122349 0.244530 0.249322 0.289303 0.263625 0.287179 0.248279 0.239568 0.249346 0.261521 0.262859 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 15 16 Cl O N N N C C C C C C C C C C C -0.037938 -0.260262 -0.296526 -0.079823 0.044224 0.360510 -0.229988 0.434179 0.181207 0.014718 -0.066392 -0.067478 -0.010528 0.060189 0.076258 -0.122349 0.00000 1.17278944e+00 1.13214541e-01 -1.75829509e-03 2.77171582e+02 8.87836287e+00 1.51266742e+02 2.47321462e-01 -9.17700726e+00 7.58643240e+01 -4.5604 -0.0028 -0.0027 -0.0022 2.1381 6.2577 43.9766 47.4921 72.5794 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 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|A|A|A 43.9674 47.4854 72.5783 82.5754 123.3234 151.3513 164.7031 179.7615 196.6905 237.4526 252.1119 273.7791 294.1607 317.2733 334.8060 406.3086 414.6767 438.6362 495.6365 509.5605 552.2787 606.6152 619.8522 646.5016 698.5138 703.4870 708.7909 727.0038 821.8614 831.6635 835.4851 948.4242 960.9524 969.6225 996.8373 1016.3506 1027.8451 1036.3990 1046.5231 1059.1287 1075.5486 1116.8987 1180.1438 1189.4974 1272.1119 1293.8382 1298.5359 1372.3227 1385.9743 1398.7056 1401.2449 1407.6677 1423.4751 1439.3749 1453.9540 1457.5004 1475.2388 1477.4109 1499.4636 1515.7226 1588.0676 1600.9598 2984.9978 2999.9391 3067.2337 3082.5908 3112.7248 3116.3880 3164.6356 3168.3139 3184.2216 3190.9098 5.4798 4.8557 7.4582 1.0377 3.2883 7.0709 1.8791 4.9073 2.5125 6.2820 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