Gaussian 09 GINC-KIMIK2030 CBGUSER 000295773 EM64L-G09RevD.01 18-Apr-2018 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 178.14809999999994 0 1 AuxInfo=1/0/N:11,10,12,9,8,7,5,6,4,3,2,1/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.2,10.1,11.1/rA:17SO1O1NN2N2C3C3C3C3CC2HHHHH/rB:;;;;;s1s4s5;s2s4;s6s8;s5s9;s1;s3s6;s4;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1223.inp" -scrdir="/scratch/" chk=000295773.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 000295773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 6 6 8 9 10 11 11 11 7 11 8 12 7 8 13 7 10 9 12 9 10 14 15 16 17 1.7595 1.7963 1.2136 1.1693 1.3972 1.4377 1.0275 1.3253 1.3914 1.4018 1.2471 1.4784 1.3794 1.0991 1.1008 1.0989 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 7 9 1 1 4 2 2 4 6 6 8 5 5 9 1 1 1 15 15 16 3 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 11 8 13 13 10 12 4 5 5 4 9 9 8 10 10 9 14 14 15 16 17 16 17 17 6 104.0891 120.6624 121.67 117.6676 118.5056 132.6131 115.2366 120.7553 124.0081 118.3319 127.6422 114.0259 120.3072 118.9628 120.73 122.068 115.3577 122.5742 112.0467 108.0715 112.0489 108.8142 106.9678 108.8126 164.2689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 7 8 8 13 13 7 7 13 13 10 10 7 7 12 12 9 2 2 4 4 6 6 8 8 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 8 8 8 8 9 9 9 9 7 7 11 11 11 7 7 7 7 8 8 8 8 7 7 10 10 9 9 12 9 9 9 9 10 10 10 10 4 5 15 16 17 1 5 1 5 2 9 2 9 1 4 9 14 8 10 3 6 10 6 10 5 14 5 14 179.9871 -0.0143 -60.1738 179.9492 60.0729 179.9994 0.0008 -0.0052 179.9962 179.9999 0.0004 0.0044 -179.9952 -179.9999 -0.0015 0.0008 -179.9994 -0.0123 179.9876 -179.9934 -0.0005 179.9996 179.999 -0.001 -179.9996 0.0006 0.0004 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 102 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 17 17 17 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= 3741 NPrTT= 19181 LenC2= 3370 LenP2D= 11655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.96D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00419 0.00906 0.01252 0.01469 0.01666 0.01700 0.01765 0.01867 0.02163 0.02261 0.03700 0.03720 0.04164 0.09957 0.10493 0.10673 0.16000 0.16004 0.16013 0.16346 0.20197 0.23185 0.24267 0.24883 0.25001 0.25143 0.25414 0.26538 0.27815 0.31218 0.33594 0.33693 0.33874 0.34004 0.34370 0.39341 0.43314 0.43885 0.45434 0.47052 0.49371 0.59226 0.81397 0.91276 1.16666 RFO step: Lambda=-2.72653080D-06. 1 2 3 0.00130216 0.00000144 0.00000000 0.00000150 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.43214 3.55721 2.38832 2.28877 2.62701 2.69256 1.94073 2.50762 2.62188 2.61835 2.33413 2.79138 2.63219 2.06636 2.07474 2.07968 2.07474 1.73721 2.15528 2.11146 2.01645 2.05578 2.43093 2.01763 2.12437 2.14119 2.12396 2.19000 1.96923 2.05786 2.13372 2.09160 2.15329 2.02942 2.10048 1.90671 1.83372 1.90709 1.94501 1.92372 1.94504 2.96147 3.13851 -0.00225 -1.04873 -3.13729 1.05711 -3.14122 -0.00046 -0.00006 3.14070 -3.14125 0.00048 0.00076 -3.14070 3.14076 0.00006 0.00027 -3.14156 -0.00033 3.14109 3.14146 -0.00019 3.14158 3.14126 -0.00016 3.14156 0.00022 -0.00021 -3.14155 0.00029 -0.00043 0.00036 0.00109 -0.00026 0.00013 0.00004 0.00025 -0.00011 0.00007 -0.00009 -0.00008 0.00006 -0.00001 0.00002 0.00007 0.00002 0.00000 0.00014 -0.00003 -0.00011 -0.00009 -0.00004 0.00005 -0.00003 -0.00002 0.00002 0.00010 -0.00012 -0.00003 0.00000 0.00004 0.00007 0.00006 -0.00013 0.00011 0.00008 0.00010 -0.00010 -0.00008 -0.00010 0.00016 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00305 -0.00028 0.00067 -0.00032 0.00098 0.00009 0.00032 -0.00017 0.00051 -0.00005 -0.00009 0.00008 -0.00006 0.00023 0.00012 0.00023 -0.00041 0.00072 -0.00006 -0.00066 -0.00055 0.00108 -0.00001 0.00003 -0.00002 0.00028 0.00076 -0.00103 -0.00024 -0.00015 0.00039 0.00049 0.00006 -0.00055 0.00147 0.00052 0.00143 -0.00113 -0.00095 -0.00113 0.00093 0.00010 0.00055 -0.00032 -0.00002 0.00029 0.00023 -0.00023 0.00026 -0.00020 -0.00004 0.00013 -0.00007 0.00011 -0.00030 0.00019 -0.00008 -0.00011 0.00003 0.00008 0.00000 0.00019 0.00015 0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00115 -0.00009 0.00041 0.00057 -0.00048 -0.00005 0.00003 0.00030 -0.00016 -0.00046 -0.00055 -0.00014 0.00010 0.00005 -0.00008 0.00017 -0.00008 0.00064 0.00020 0.00000 -0.00020 -0.00002 0.00142 0.00033 -0.00021 -0.00012 -0.00029 0.00030 -0.00001 0.00016 -0.00007 -0.00009 0.00005 0.00042 -0.00046 -0.00011 0.00036 -0.00009 -0.00007 0.00002 -0.00010 0.00084 0.00087 -0.00054 0.00002 -0.00004 -0.00008 -0.00070 0.00073 -0.00051 0.00092 -0.00023 -0.00019 -0.00041 -0.00037 0.00078 -0.00073 0.00025 0.00046 -0.00003 -0.00006 -0.00001 -0.00025 -0.00023 -0.00030 -0.00027 0.00029 0.00007 0.00026 0.00004 0.00093 -0.00315 0.00013 0.00124 -0.00080 0.00092 0.00012 0.00062 -0.00033 0.00004 -0.00060 -0.00023 0.00017 -0.00001 0.00015 0.00029 0.00015 0.00023 0.00092 -0.00007 -0.00086 -0.00058 0.00249 0.00032 -0.00018 -0.00014 -0.00001 0.00105 -0.00104 -0.00008 -0.00022 0.00030 0.00053 0.00048 -0.00101 0.00135 0.00088 0.00134 -0.00120 -0.00093 -0.00123 0.00177 0.00097 0.00001 -0.00030 -0.00007 0.00021 -0.00047 0.00050 -0.00025 0.00072 -0.00027 -0.00005 -0.00048 -0.00026 0.00048 -0.00054 0.00017 0.00035 0.00001 0.00002 -0.00002 -0.00006 -0.00007 -0.00028 -0.00030 0.00024 0.00005 0.00026 0.00007 3.43306 3.55406 2.38845 2.29001 2.62621 2.69348 1.94085 2.50824 2.62155 2.61839 2.33353 2.79116 2.63236 2.06635 2.07488 2.07998 2.07489 1.73744 2.15620 2.11140 2.01559 2.05521 2.43342 2.01795 2.12418 2.14105 2.12395 2.19105 1.96819 2.05779 2.13350 2.09190 2.15383 2.02990 2.09946 1.90806 1.83460 1.90843 1.94381 1.92278 1.94381 2.96324 3.13948 -0.00224 -1.04903 -3.13736 1.05732 3.14150 0.00004 -0.00031 3.14141 -3.14152 0.00043 0.00028 -3.14096 3.14125 -0.00048 0.00044 -3.14121 -0.00032 3.14111 3.14144 -0.00024 3.14150 3.14098 -0.00046 -3.14138 0.00027 0.00005 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001085 0.000167 0.004447 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.489621e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 6 6 8 9 10 11 11 11 7 11 8 12 7 8 13 7 10 9 12 9 10 14 15 16 17 1.8162 1.8824 1.2638 1.2112 1.3902 1.4248 1.027 1.327 1.3874 1.3856 1.2352 1.4771 1.3929 1.0935 1.0979 1.1005 1.0979 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0011|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 7 7 7 8 7 9 1 1 4 2 2 4 6 6 8 5 5 9 1 1 1 15 15 16 3 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 11 8 13 13 10 12 4 5 5 4 9 9 8 10 10 9 14 14 15 16 17 16 17 17 6 99.5348 123.4882 120.9778 115.534 117.7878 139.2819 115.6014 121.7174 122.6812 121.6939 125.4777 112.8284 117.9068 122.2533 119.8399 123.3746 116.277 120.3485 109.2463 105.0644 109.2685 111.441 110.2209 111.4427 169.6798 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 11 11 7 7 7 8 8 13 13 7 7 13 13 10 10 7 7 12 12 9 2 2 4 4 6 6 8 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 8 8 8 8 9 9 9 7 7 11 11 11 7 7 7 7 8 8 8 8 7 7 10 10 9 9 12 9 9 9 9 10 10 10 4 5 15 16 17 1 5 1 5 2 9 2 9 1 4 9 14 8 10 3 6 10 6 10 5 14 5 179.8235 -0.1291 -60.088 -179.7535 60.5678 180.0216 -0.0264 -0.0033 179.9487 -179.9801 0.0275 0.0436 -179.9488 179.9525 0.0034 0.0154 -179.9983 -0.0189 179.971 179.9921 -0.0108 179.999 179.9812 -0.009 -180.0017 0.0125 -0.012 -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 0 178.14809999999994 AuxInfo=1/0/N:11,10,12,9,8,7,5,6,4,3,2,1/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.2,10.1,11.1/rA:17SO1O1NN2N2C3C3C3C3CC2HHHHH/rB:;;;;;s1s4s5;s2s4;s6s8;s5s9;s1;s3s6;s4;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.947474 0.000000 7.939365 3.637425 0.000000 2.672937 2.279511 5.432302 0.000000 2.690276 4.085311 5.999438 2.404214 0.000000 5.915852 2.937637 2.393642 3.747964 3.689103 0.000000 1.759542 3.547669 6.225756 1.397222 1.325349 4.156609 0.000000 4.037012 1.213634 3.995671 1.437738 2.875034 2.498515 2.463381 0.000000 4.514887 2.418745 3.585004 2.446171 2.424159 1.401814 2.756238 1.478439 0.000000 3.978213 3.627810 4.773019 2.771602 1.391368 2.395931 2.335076 2.484483 1.379385 0.000000 1.796289 6.340494 8.866829 4.103044 2.937188 6.611795 2.803827 5.264340 5.286763 4.315305 0.000000 6.845994 2.938525 1.169287 4.425894 4.833156 1.247064 5.111615 3.013620 2.426398 3.606382 7.712985 0.000000 2.780934 2.495838 6.006582 1.027507 3.326391 4.595191 2.124974 2.120092 3.382829 3.798994 4.464626 5.105049 0.000000 4.800541 4.576672 5.018537 3.868265 2.110374 2.666894 3.298372 3.501597 2.177865 1.099068 4.784624 3.907281 4.895131 0.000000 2.433689 6.496263 8.769082 4.360186 2.867140 6.471089 3.029768 5.376896 5.218123 4.145310 1.100793 7.610891 4.842596 4.476001 0.000000 2.378827 7.235732 9.917056 4.962241 4.028528 7.689645 3.761824 6.217792 6.347818 5.411129 1.098881 8.770636 5.159760 5.875295 1.788715 0.000000 2.433723 6.495607 8.767987 4.359633 2.865554 6.469742 3.028926 5.376065 5.216855 4.143722 1.100802 7.609722 4.842445 4.474177 1.769399 1.788704 0.000000 2.6997038 0.3876233 0.3396748 -14.02444 -10.04763 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 S 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74101 1.22741 0.97686 1.00826 1.08576 0.78984 1.79002 1.79776 1.81003 0.21158 0.21038 0.20897 0.60135 0.70037 0.84956 0.27813 0.51068 0.89686 1.13244 0.85922 0.97097 0.84691 1.21433 1.14552 1.05076 0.34759 0.27750 0.36910 1.13255 0.85907 0.99384 0.80792 1.07915 1.13599 1.17150 0.19205 0.32859 0.37719 1.15922 0.83104 0.83424 0.72975 0.97591 0.99199 1.13457 0.07836 0.17753 0.44783 1.15965 0.83044 0.87860 0.72167 1.02165 1.03139 0.90740 0.06714 0.05681 0.29711 1.15936 0.83081 0.85722 0.63940 0.93472 1.05038 1.05703 -0.13668 0.28771 0.34342 1.17436 0.81433 0.77506 0.46929 0.88659 0.87303 0.81606 0.03389 0.15287 0.22070 1.17444 0.81397 0.79259 0.15880 0.82636 0.92100 0.78333 0.07166 0.12505 0.15815 1.17430 0.81421 0.76105 0.34186 0.82843 0.91318 0.86755 -0.02366 -0.00803 0.23522 1.17440 0.81409 0.76568 0.51589 0.85246 0.96858 0.76558 0.11187 0.16615 0.20806 1.17419 0.81435 0.72845 0.81252 0.91685 0.84468 0.97628 0.19403 0.12152 0.26265 1.17447 0.81423 0.79422 0.29072 0.92917 0.78660 0.81929 0.07022 0.16280 0.13809 0.48072 0.16874 0.50864 0.22162 0.50322 0.20749 0.50422 0.23827 0.50320 0.20745 -5.2489 1.3722 0.2733 5.4322 -77.1150 -76.3008 -75.6030 3.0402 -0.6889 -0.0869 -0.7754 0.0388 0.7366 3.0402 -0.6889 -0.0869 -43.2939 9.3448 -25.4339 11.8829 33.6655 -0.6936 31.5615 1.1357 -7.5018 0.2621 -3195.3553 -513.0730 -120.9870 -7.4504 134.8719 96.2741 21.4946 143.7127 29.1683 -637.7033 -561.8407 -107.0036 16.9660 38.3075 12.4567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14809999999994 AuxInfo=1/0/N:11,10,12,9,8,7,5,6,4,3,2,1/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.2,10.1,11.1/rA:17SO1O1NN2N2C3C3C3C3CC2HHHHH/rB:;;;;;s1s4s5;s2s4;s6s8;s5s9;s1;s3s6;s4;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.060685 0.000000 8.070103 3.636561 0.000000 2.722706 2.349394 5.482230 0.000000 2.755640 4.156196 6.090974 2.384436 0.000000 5.971767 2.865806 2.436417 3.689685 3.716871 0.000000 1.816208 3.626314 6.310128 1.390156 1.326974 4.157794 0.000000 4.093380 1.263844 4.059336 1.424839 2.893731 2.453072 2.479619 0.000000 4.586249 2.438492 3.653095 2.417687 2.447730 1.385570 2.772338 1.477136 0.000000 4.032751 3.665747 4.861289 2.725033 1.387439 2.433074 2.324323 2.483872 1.392895 0.000000 1.882394 6.444612 8.950970 4.137434 2.917825 6.621475 2.823942 5.297833 5.300994 4.289457 0.000000 6.949473 2.939833 1.211163 4.448043 4.885294 1.235168 5.164045 3.054230 2.457580 3.651001 7.758470 0.000000 2.807639 2.535882 6.034489 1.026990 3.306703 4.517724 2.111140 2.084796 3.345452 3.751995 4.518606 5.112337 0.000000 4.868409 4.585503 5.072816 3.817626 2.112808 2.694483 3.292788 3.483487 2.162161 1.093470 4.761545 3.910566 4.844416 0.000000 2.472100 6.518393 8.783243 4.314462 2.797436 6.423166 2.984736 5.335235 5.167262 4.067937 1.097903 7.586080 4.814217 4.415147 0.000000 2.414828 7.340170 10.001750 4.996711 4.008687 7.697787 3.773798 6.248938 6.361314 5.385898 1.100521 8.817495 5.216237 5.855391 1.816558 0.000000 2.472406 6.525434 8.791776 4.320236 2.803217 6.431190 2.989593 5.342228 5.174826 4.075011 1.097904 7.594406 4.819356 4.421927 1.801124 1.816577 0.000000 2.6745304 0.3787997 0.3325193 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= 133 133 133 133 133 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 19181 LenC2= 3363 LenP2D= 11620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.89D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 133 133 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -943.382978088098 -943.131441522991 0.251536565107 -943.522087877912 -0.390646354922 -943.525615831434 -0.003527953522 -943.625498378102 -0.099882546668 -943.641031454820 -0.015533076718 -943.643718973961 -0.002687519141 -943.644049875866 -0.000330901905 -943.644135994341 -0.000086118475 -943.644139038949 -0.000003044609 -943.644229842653 -0.000090803703 -943.644229558957 0.000000283696 -943.644229887758 -0.000000328801 -943.644229952877 -0.000000065119 -943.644230008783 -0.000000055906 -943.644230009832 -0.000000001048 -943.644230010016 -0.000000000184 -943.644230010033 -0.000000000017 -943.644230010023 0.000000000009 -943.644230010 19 9.406938964518e+02 -3.674334823108e+03 1.063276057469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06506738e+00 5.39879858e-01 1.07529721e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.014448954 -0.035163444 0.006361192 0.055496332 -0.052176117 0.002527007 0.071991167 -0.027817440 -0.002446062 -0.001595466 0.023641253 -0.003242286 0.003148359 0.004465625 -0.000923419 -0.005973764 -0.015408394 0.002757889 0.012626768 0.002460669 -0.001523755 -0.047094733 0.038096895 -0.001264925 0.010450277 0.005941439 -0.001795437 -0.016673907 0.003330775 0.001025575 -0.009063836 0.032759775 -0.003888876 -0.065470646 0.032560682 0.001180278 0.002684209 0.000799306 -0.000354784 0.002016317 -0.004936455 0.000523861 0.001358324 -0.001952292 0.001245295 -0.000631423 -0.004322370 0.000679316 0.001180973 -0.002279908 -0.000860869 0.071991167 0.022143038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.657881314868 -943.657915179791 -0.000033864923 -943.657901338200 0.000013841591 -943.657916056094 -0.000014717894 -943.657916796710 -0.000000740616 -943.657916837725 -0.000000041015 -943.657916853681 -0.000000015956 -943.657916854586 -0.000000000905 -943.657916854614 -0.000000000027 -943.657916854645 -0.000000000031 -943.657916854632 0.000000000013 -943.657916855 11 9.402051095356e+02 -3.659931470092e+03 1.056353009971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 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 -88.131475 -18.826043 -18.767361 -14.090745 -14.054724 -14.032315 -10.049749 -10.038732 -10.036949 -9.991764 -9.972870 -9.946302 -7.732841 -5.756335 -5.750541 -5.742254 -1.025436 -0.989478 -0.939896 -0.906208 -0.859292 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22.390077 22.519815 22.525873 22.622982 31.416026 31.475690 31.497003 41.440746 41.541807 191.625963 121.096084 29.117282 29.117456 22.044022 22.044514 22.045676 15.952985 15.956188 15.957167 15.956141 15.954969 15.956191 18.392222 17.451827 17.460924 17.472690 2.782564 2.280641 2.153133 2.175187 2.162378 1.902873 1.958016 1.699351 1.672752 2.010643 1.783194 1.587193 1.781907 1.523642 1.228163 2.569577 1.469257 1.426570 1.783083 1.106851 1.559592 2.208743 1.529705 1.553778 1.871201 2.133595 1.968245 2.007053 1.933197 2.376516 1.927616 1.815723 2.130807 2.153096 2.058320 2.574170 2.300272 2.062547 1.683693 2.307026 1.308341 1.510743 2.039672 0.930055 1.478365 1.759842 1.917550 1.471219 1.169516 1.362304 1.285610 1.977440 1.547102 1.273438 1.679495 1.803610 1.546219 1.567236 1.352742 2.058936 1.404016 2.201315 2.788970 2.257474 2.985421 1.466157 1.731689 2.206158 2.571386 3.201552 2.123924 3.277004 2.515313 2.608186 2.389288 2.427428 2.263430 2.363138 2.150242 2.164766 2.594022 2.421202 2.547563 2.840248 2.670937 2.556406 2.825597 3.375114 3.408592 2.909853 2.898966 2.879177 2.829853 2.953218 2.724163 2.713100 2.821130 2.532606 2.722096 2.646227 3.073734 3.705203 3.794774 3.864427 4.963579 5.206323 13.839648 13.881865 13.886565 29.759669 57.407445 57.400410 57.402922 57.393484 57.395312 57.391493 80.074840 80.067505 80.070931 105.846291 105.842780 495.215899 9.402051095356D+02 PT643.700S 2018-04-18T04:17:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N N C C C C C C H H H H H 0.305197 -0.214353 -0.077836 -0.360440 0.028144 -0.023386 -0.216192 0.174649 0.095888 -0.342762 -0.845515 0.020185 0.350540 0.269745 0.289290 0.257501 0.289348 0.00000 -14.03231 -10.04975 -10.03873 -10.03695 -9.99176 -9.97287 -9.94630 -7.73284 -5.75634 -5.75054 -5.74225 -1.02544 -0.98948 -0.93990 -0.90621 -0.85929 -0.77522 -0.73493 -0.66270 -0.63647 -0.60112 -0.57901 -0.51707 -0.49679 -0.45603 -0.44440 -0.43897 -0.41839 -0.41132 -0.40670 -0.40305 -0.38636 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 S 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74106 1.22733 0.97792 1.00770 1.08967 0.82260 1.78884 1.79620 1.81021 0.21215 0.21097 0.20925 0.57998 0.67461 0.84747 0.30985 0.52647 0.91783 1.13254 0.85914 0.97504 0.86806 1.17865 1.13984 1.05102 0.35052 0.30631 0.38380 1.13263 0.85901 0.99637 0.83026 1.04770 1.13513 1.16846 0.20988 0.35130 0.39156 1.15921 0.83105 0.83485 0.72199 0.97934 1.00128 1.12941 0.05669 0.17769 0.44152 1.15966 0.83043 0.87984 0.72504 1.01805 1.03680 0.90320 0.06077 0.05280 0.29535 1.15921 0.83102 0.84469 0.59841 0.94744 1.08042 1.05543 -0.17347 0.30349 0.34204 1.17440 0.81435 0.77022 0.49172 0.87202 0.86821 0.80895 0.03147 0.15368 0.21829 1.17448 0.81400 0.79031 0.19071 0.82039 0.91155 0.77526 0.07944 0.12281 0.17015 1.17430 0.81425 0.76060 0.34019 0.82919 0.91546 0.86169 -0.01717 -0.02759 0.23106 1.17439 0.81411 0.76571 0.51005 0.85235 0.96885 0.76718 0.10842 0.17123 0.20997 1.17430 0.81430 0.73166 0.81513 0.91395 0.79824 0.97502 0.19669 0.12546 0.25422 1.17448 0.81436 0.78863 0.30553 0.92571 0.77914 0.80988 0.07720 0.15927 0.14055 0.48199 0.16654 0.51124 0.21912 0.50426 0.20525 0.50488 0.24578 0.50431 0.20528 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N N C C C C C C H H H H H 0.249891 -0.244922 -0.122296 -0.333029 0.038076 0.011337 -0.203313 0.150878 0.118022 -0.342250 -0.798970 0.025240 0.351470 0.269634 0.290484 0.249335 0.290415 0.00000 -2.27325149e+00 6.96367900e-01 1.04647662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7780 1.7700 0.2660 6.0489 -79.4445 -76.3872 -75.7960 4.0113 -0.7060 -0.1547 -2.2353 0.8220 1.4132 4.0113 -0.7060 -0.1547 -52.4277 12.8899 -26.0945 12.3905 36.2706 -0.2551 32.0905 2.4763 -7.6400 0.2341 -3329.4471 -521.5909 -122.3494 -2.0080 139.8667 97.4509 22.4287 147.4869 29.9901 -652.5636 -577.1177 -108.0756 16.4471 38.8910 11.6954 0 -943.6579169 3.379E-9 2.962E-4 -1.6618649,0.6111505,1.0507144,2.9823402,-0.5248696,-0.1150329 C01 [X(C6H5N3O2S1)] -2.2732515 0.6963679 0.1046477 @ -0.000479783 0.000328215 -0.000007099 0.000205103 -0.000296935 0.000032382 0.001012466 -0.000396273 -0.000035066 -0.000277166 0.000431891 -0.000037120 0.000131583 0.000306536 -0.000068917 0.000130683 -0.000074244 0.000001520 0.000363519 -0.000447503 0.000067672 0.000059844 0.000212406 -0.000057327 -0.000110166 -0.000062134 0.000023033 -0.000272349 -0.000031764 0.000022651 0.000395510 -0.000596215 0.000051545 -0.001070973 0.000484079 0.000024418 0.000025440 -0.000049568 -0.000001745 0.000087264 -0.000028971 -0.000003381 -0.000056473 0.000075763 -0.000004274 -0.000087044 0.000069601 -0.000002006 -0.000057457 0.000075116 -0.000006286 178.14809999999994 AuxInfo=1/0/N:11,10,12,9,8,7,5,6,4,3,2,1/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.2,10.1,11.1/rA:17SO1O1NN2N2C3C3C3C3CC2HHHHH/rB:;;;;;s1s4s5;s2s4;s6s8;s5s9;s1;s3s6;s4;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000295773 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H5N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.14809999999994 0 1 AuxInfo=1/0/N:11,10,12,9,8,7,5,6,4,3,2,1/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.2,10.1,11.1/rA:17SO1O1NN2N2C3C3C3C3CC2HHHHH/rB:;;;;;s1s4s5;s2s4;s6s8;s5s9;s1;s3s6;s4;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4878.inp" -scrdir="/scratch/" chk=000295773-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 000295773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001077 0.000302 0.011888 0.003642 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.540897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.7154171435 138 320 138 47 47 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14809999999994 AuxInfo=1/0/N:11,10,12,9,8,7,5,6,4,3,2,1/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.2,10.1,11.1/rA:17SO1O1NN2N2C3C3C3C3CC2HHHHH/rB:;;;;;s1s4s5;s2s4;s6s8;s5s9;s1;s3s6;s4;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.060685 0.000000 8.070104 3.636562 0.000000 2.722707 2.349394 5.482230 0.000000 2.755640 4.156196 6.090975 2.384436 0.000000 5.971767 2.865806 2.436417 3.689685 3.716872 0.000000 1.816209 3.626314 6.310128 1.390156 1.326974 4.157794 0.000000 4.093381 1.263843 4.059336 1.424839 2.893731 2.453072 2.479619 0.000000 4.586250 2.438491 3.653096 2.417687 2.447730 1.385570 2.772338 1.477136 0.000000 4.032751 3.665747 4.861289 2.725033 1.387439 2.433075 2.324323 2.483872 1.392895 0.000000 1.882393 6.444612 8.950970 4.137434 2.917825 6.621475 2.823942 5.297832 5.300994 4.289457 0.000000 6.949474 2.939833 1.211163 4.448043 4.885294 1.235168 5.164045 3.054230 2.457580 3.651002 7.758469 0.000000 2.807639 2.535882 6.034490 1.026991 3.306703 4.517725 2.111139 2.084796 3.345452 3.751995 4.518606 5.112337 0.000000 4.868410 4.585503 5.072816 3.817625 2.112808 2.694483 3.292788 3.483487 2.162161 1.093470 4.761545 3.910566 4.844415 0.000000 2.472099 6.518393 8.783243 4.314462 2.797436 6.423167 2.984736 5.335234 5.167262 4.067937 1.097903 7.586080 4.814216 4.415147 0.000000 2.414827 7.340169 10.001750 4.996711 4.008686 7.697787 3.773798 6.248938 6.361313 5.385897 1.100521 8.817495 5.216236 5.855390 1.816558 0.000000 2.472406 6.525434 8.791776 4.320237 2.803217 6.431190 2.989593 5.342229 5.174826 4.075012 1.097904 7.594407 4.819356 4.421927 1.801124 1.816577 0.000000 C6H5N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14809999999994 AuxInfo=1/0/N:11,10,12,9,8,7,5,6,4,3,2,1/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.2,10.1,11.1/rA:17SO1O1NN2N2C3C3C3C3CC2HHHHH/rB:;;;;;s1s4s5;s2s4;s6s8;s5s9;s1;s3s6;s4;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 2.6745306 0.3787996 0.3325192 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= 3741 NPrTT= 19181 LenC2= 3363 LenP2D= 11620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.89D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 133 133 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -943.388033771245 -942.879419960101 0.508613811144 -943.332409000040 -0.452989039939 -943.576175453558 -0.243766453518 -943.604524749087 -0.028349295529 -943.652741754213 -0.048217005125 -943.656268423488 -0.003526669275 -943.657749196195 -0.001480772707 -943.657909331771 -0.000160135575 -943.657921519894 -0.000012188123 -943.657919210860 0.000002309034 -943.657918930343 0.000000280517 -943.657919233950 -0.000000303608 -943.657919401907 -0.000000167957 -943.657919446095 -0.000000044188 -943.657919449955 -0.000000003860 -943.657919450364 -0.000000000409 -943.657919450433 -0.000000000069 -943.657919450435 -0.000000000003 -943.657919450431 0.000000000004 -943.657919450 20 9.402050033958e+02 -3.659931071895e+03 1.056352731905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346513. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.92D-15 1.85D-09 XBig12= 7.32D+02 2.24D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 2.67D+02 4.44D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 1.21D+00 2.23D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 1.12D-03 4.72D-03. 45 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 4.32D-07 9.11D-05. 14 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 5.36D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 7.46D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 265 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.443 -10.020 99.453 -0.013 0.008 44.937 472.686 -55.928 231.770 -0.119 0.050 65.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT493.400S 2018-04-18T04:19:44.000+02:00 -88.13146 -18.82605 -18.76738 -14.09076 -14.05473 -14.03233 -10.04975 -10.03874 -10.03696 -9.99177 -9.97288 -9.94630 -7.73283 -5.75632 -5.75053 -5.74224 -1.02544 -0.98949 -0.93991 -0.90621 -0.85930 -0.77522 -0.73493 -0.66270 -0.63648 -0.60112 -0.57902 -0.51708 -0.49679 -0.45603 -0.44442 -0.43897 -0.41839 -0.41132 -0.40671 -0.40305 -0.38636 -0.37597 -0.35863 -0.33593 -0.32916 -0.28149 -0.28011 -0.25200 -0.25074 -0.24224 -0.21187 -0.10278 -0.06611 -0.04358 -0.03443 -0.00559 -0.00489 0.04228 0.05318 0.07162 0.09798 0.11780 0.12971 0.14436 0.15548 0.16338 0.18181 0.19994 0.21265 0.21805 0.23072 0.23636 0.24189 0.26014 0.27124 0.28060 0.28710 0.29538 0.31217 0.31336 0.34315 0.35029 0.36242 0.37719 0.40642 0.41779 0.41997 0.45446 0.48833 0.50271 0.50518 0.51494 0.54342 0.56346 0.58204 0.59244 0.60093 0.61397 0.63625 0.65688 0.70048 0.72833 0.76602 0.76892 0.77474 0.77857 0.79338 0.81851 0.84053 0.85945 0.89306 0.91271 0.92833 0.95348 0.99398 1.02152 1.04300 1.04884 1.07298 1.15712 1.22866 1.30703 1.35407 1.43160 1.57205 1.69443 5.08222 5.09535 5.16032 7.37423 22.30378 22.37743 22.39006 22.51981 22.52586 22.62298 31.41601 31.47569 31.49699 41.44074 41.54179 191.62598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N N C C C C C C H H H H H 0.249724 -0.244833 -0.122301 -0.332925 0.038247 0.011413 -0.203426 0.150720 0.118106 -0.342389 -0.798883 0.025237 0.351469 0.269673 0.290459 0.249325 0.290384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N N N C C C C C C 0.249724 -0.244833 -0.122301 0.018544 0.038247 0.011413 -0.203426 0.150720 0.118106 -0.072716 0.031285 0.025237 0.00000 2.30456715e+00 -5.93281088e-01 2.06224750e-03 2.19443208e+02 -1.00198269e+01 9.94527590e+01 -1.32520662e-02 7.71833755e-03 4.49369963e+01 -7.1912 -0.0006 0.0014 0.0017 5.5948 7.7807 50.3745 61.2296 65.5554 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 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 50.3648 61.2194 65.5457 97.6266 142.2353 158.5752 171.4062 276.8919 322.4542 350.7404 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