Gaussian 09 GINC-KIMIK2101 CBGUSER 000130559 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1801999999999 0 1 AuxInfo=1/0/N:10,11,13,14,8,9,15,12,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1/rA:26SO1O1NN2N1C3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;s1;s7;s7;s4;s4;;s8s12;s9s12;s5s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24919.inp" -scrdir="/scratch/" chk=000130559.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130559 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 4 4 5 5 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 2 3 4 7 10 11 6 15 8 9 13 16 14 17 18 19 20 21 22 23 13 14 15 24 25 26 1.4514 1.4513 1.7245 1.771 1.485 1.4851 1.1408 1.3276 1.3826 1.3825 1.3948 1.0855 1.3949 1.0856 1.0934 1.0947 1.0934 1.0932 1.0933 1.0947 1.3949 1.3949 1.4543 1.087 1.0862 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 10 1 1 8 7 7 13 7 7 14 4 4 4 18 18 19 4 4 4 21 21 22 13 13 14 8 8 12 9 9 12 5 5 12 1 1 1 1 1 1 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 7 4 7 7 10 11 11 8 9 9 13 16 16 14 17 17 18 19 20 19 20 20 21 22 23 22 23 23 14 15 15 12 24 24 12 25 25 12 26 26 119.4511 109.4409 107.269 109.461 107.2492 102.6085 117.834 117.7965 111.9673 119.1015 119.099 121.7994 119.0932 121.9628 118.9426 119.105 121.9831 118.9112 110.7265 109.4319 110.9889 107.1134 109.6706 108.8104 110.5966 110.7676 109.7611 109.6963 107.1246 108.8072 119.9944 119.9992 120.0064 120.0089 119.2065 120.7846 119.9991 117.9839 122.017 122.0664 118.3519 119.5817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 6 6 5 5 15 15 17 17 -1 -2 179.8359 estimate D2E/DX2|estimate D2E/DX2 179.9983 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 2 2 3 3 7 7 2 2 3 3 4 4 1 1 1 11 11 11 1 1 1 10 10 10 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 14 14 15 15 13 13 15 15 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 10 11 10 11 10 11 8 9 8 9 8 9 18 19 20 18 19 20 21 22 23 21 22 23 13 16 13 16 14 17 14 17 12 24 12 24 12 25 12 25 8 24 8 24 9 25 9 25 5 26 5 26 -173.6704 -34.5104 53.6638 -167.1762 -59.9961 79.1639 25.2562 -154.6802 154.7254 -25.211 -90.0018 90.0617 -40.0587 -157.9064 81.9907 178.5337 60.6861 -59.4168 47.5647 -74.2775 165.5505 -171.012 67.1458 -53.0262 -179.9427 0.4799 -0.008 -179.5855 179.9515 -0.3569 0.0169 179.7084 -0.0091 -179.8973 179.5812 -0.3069 -0.0085 179.9158 -179.7097 0.2146 0.0171 179.9035 179.9984 -0.1153 -0.0082 -179.9294 -179.9895 0.0894 179.9566 -0.0056 -0.0622 179.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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= 6786 NPrTT= 34277 LenC2= 6169 LenP2D= 20444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.73D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00553 0.00564 0.00684 0.00754 0.01076 0.01370 0.01541 0.01716 0.01941 0.02156 0.02158 0.02170 0.02191 0.02246 0.02268 0.02359 0.06855 0.06908 0.07670 0.07725 0.08482 0.09381 0.10353 0.10549 0.10845 0.13726 0.15656 0.15848 0.15960 0.15990 0.15999 0.16000 0.16005 0.16009 0.16107 0.16167 0.16355 0.18153 0.18800 0.19552 0.20843 0.22004 0.22543 0.22638 0.23589 0.24934 0.25009 0.26245 0.33227 0.33548 0.34001 0.34273 0.34318 0.34400 0.34430 0.34470 0.34822 0.35177 0.35263 0.35303 0.35342 0.38370 0.42531 0.43079 0.45697 0.46472 0.47547 0.48406 0.49332 0.60990 0.95299 1.38791 RFO step: Lambda=-9.32380255D-07. 1 2 3 0.00207415 0.00000212 0.00000000 0.00000232 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.07424 3.07472 3.58926 3.56796 2.79846 2.79835 2.23967 2.50232 2.65911 2.65961 2.65872 2.06922 2.65848 2.06936 2.08371 2.08842 2.10477 2.08352 2.10481 2.08841 2.69952 2.70074 2.75774 2.07077 2.07090 2.06461 2.16069 1.82932 1.86489 1.83110 1.86643 1.90081 1.93568 1.93271 2.01759 2.06968 2.07015 2.14305 2.06524 2.09749 2.11990 2.06813 2.09466 2.11983 1.89861 1.87117 1.99160 1.88417 1.92002 1.89492 1.89919 1.99090 1.87135 1.92058 1.88408 1.89440 2.07603 2.06630 2.14079 2.10848 2.08576 2.08889 2.10531 2.07945 2.09835 2.13531 2.02027 2.12759 3.13268 3.13893 3.13991 -0.87904 0.84044 3.10467 -1.15274 1.11150 0.39064 -2.72506 2.73659 -0.37911 -1.57656 1.59092 -0.79262 -2.82594 1.35834 -3.01103 1.23883 -0.86008 0.80871 -1.34292 2.84233 3.02862 0.87698 -1.22095 -3.12985 -0.02337 -0.01529 3.09119 3.12965 0.02351 0.01510 -3.09105 0.00337 3.13337 -3.10264 0.02737 -0.00296 -3.13164 3.10265 -0.02603 0.00800 -3.12199 3.13741 0.00743 -0.00820 3.12034 -3.13707 -0.00853 -3.13633 -0.00181 -0.00739 3.12713 -0.00014 -0.00015 0.00022 0.00025 -0.00014 -0.00015 -0.00014 -0.00006 -0.00009 -0.00010 0.00004 -0.00002 0.00006 -0.00002 0.00002 0.00001 0.00003 0.00004 0.00003 0.00001 -0.00005 -0.00006 0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00006 0.00002 0.00002 0.00006 -0.00015 -0.00006 -0.00004 0.00010 -0.00004 -0.00005 0.00009 -0.00004 0.00003 0.00002 -0.00005 0.00005 0.00000 0.00008 0.00006 0.00000 -0.00006 -0.00004 -0.00005 0.00009 0.00001 0.00008 -0.00005 -0.00008 -0.00006 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00009 -0.00001 0.00004 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00049 -0.00046 0.00196 0.00020 -0.00029 -0.00031 0.00020 0.00018 -0.00010 -0.00018 -0.00013 -0.00008 -0.00013 -0.00007 -0.00006 -0.00001 -0.00014 -0.00010 -0.00013 0.00000 -0.00001 -0.00011 -0.00021 -0.00005 -0.00007 0.00009 -0.00018 0.00064 -0.00006 0.00041 -0.00015 -0.00078 -0.00061 -0.00044 0.00042 -0.00011 -0.00007 0.00020 -0.00012 -0.00003 0.00015 -0.00010 0.00001 0.00010 -0.00004 0.00024 0.00008 0.00000 -0.00014 -0.00013 -0.00001 -0.00001 0.00023 -0.00006 0.00008 -0.00022 0.00004 0.00005 -0.00008 -0.00002 0.00011 -0.00008 0.00001 0.00008 -0.00008 -0.00001 0.00006 -0.00005 0.00021 0.00053 0.00032 0.00006 -0.00009 -0.00035 0.00022 -0.00004 0.00021 -0.00048 -0.00017 -0.00085 -0.00014 -0.00082 -0.00059 -0.00070 -0.00075 0.00018 0.00007 0.00002 0.00180 0.00189 0.00201 0.00095 0.00104 0.00116 -0.00060 -0.00034 0.00011 0.00037 0.00060 0.00041 -0.00011 -0.00030 -0.00018 0.00008 -0.00044 -0.00018 0.00018 0.00000 0.00037 0.00019 0.00025 -0.00001 0.00040 0.00014 -0.00025 -0.00006 -0.00041 -0.00022 0.00003 -0.00037 0.00019 -0.00021 -0.00007 -0.00007 0.00102 0.00089 -0.00028 -0.00029 -0.00017 -0.00020 -0.00013 -0.00011 0.00016 0.00000 0.00022 -0.00003 0.00011 0.00007 0.00018 0.00017 0.00018 0.00007 -0.00007 -0.00005 0.00023 0.00002 0.00002 -0.00003 -0.00011 -0.00001 0.00020 -0.00011 0.00044 -0.00054 -0.00054 -0.00049 0.00032 -0.00014 -0.00016 0.00029 -0.00014 0.00011 0.00002 -0.00017 0.00022 -0.00007 0.00061 0.00021 0.00009 -0.00040 -0.00010 -0.00043 0.00060 0.00020 0.00033 -0.00022 -0.00056 -0.00038 0.00014 -0.00003 -0.00011 -0.00005 0.00005 -0.00001 -0.00006 -0.00002 0.00007 0.00014 -0.00004 -0.00009 -0.00001 0.00048 0.00079 0.00039 0.00099 0.00058 0.00078 0.00037 -0.00082 -0.00036 -0.00049 -0.00003 -0.00066 -0.00020 -0.00049 -0.00045 -0.00011 0.00040 0.00044 0.00078 -0.00138 -0.00169 -0.00156 -0.00229 -0.00260 -0.00248 0.00073 0.00023 0.00024 -0.00026 -0.00063 -0.00007 -0.00015 0.00041 -0.00008 -0.00038 0.00043 0.00013 -0.00011 0.00025 -0.00067 -0.00031 -0.00017 0.00013 -0.00004 0.00026 0.00026 -0.00010 0.00013 -0.00023 -0.00156 0.00102 -0.00142 0.00115 -0.00056 -0.00053 0.00298 0.00110 -0.00057 -0.00060 0.00003 -0.00002 -0.00023 -0.00028 0.00003 -0.00008 0.00009 -0.00009 0.00005 0.00006 0.00005 0.00007 0.00005 0.00007 -0.00008 -0.00016 0.00002 -0.00004 -0.00004 0.00006 -0.00028 0.00063 0.00014 0.00030 0.00029 -0.00132 -0.00113 -0.00092 0.00074 -0.00025 -0.00023 0.00049 -0.00026 0.00009 0.00017 -0.00028 0.00024 0.00003 0.00057 0.00044 0.00017 -0.00040 -0.00025 -0.00056 0.00058 0.00020 0.00055 -0.00028 -0.00048 -0.00060 0.00018 0.00002 -0.00019 -0.00007 0.00016 -0.00009 -0.00005 0.00006 -0.00001 0.00013 0.00002 -0.00014 0.00020 0.00101 0.00111 0.00045 0.00089 0.00023 0.00100 0.00034 -0.00061 -0.00084 -0.00066 -0.00089 -0.00079 -0.00102 -0.00108 -0.00115 -0.00086 0.00058 0.00051 0.00081 0.00042 0.00020 0.00045 -0.00135 -0.00156 -0.00132 0.00013 -0.00012 0.00035 0.00011 -0.00003 0.00034 -0.00026 0.00011 -0.00026 -0.00030 -0.00001 -0.00005 0.00007 0.00025 -0.00030 -0.00013 0.00008 0.00012 0.00036 0.00040 0.00002 -0.00016 -0.00028 -0.00045 -0.00153 0.00065 -0.00124 0.00094 3.07367 3.07419 3.59224 3.56905 2.79789 2.79775 2.23970 2.50230 2.65888 2.65933 2.65875 2.06914 2.65857 2.06927 2.08376 2.08847 2.10481 2.08359 2.10486 2.08848 2.69944 2.70057 2.75776 2.07074 2.07086 2.06468 2.16041 1.82995 1.86503 1.83140 1.86672 1.89949 1.93455 1.93179 2.01833 2.06943 2.06992 2.14354 2.06498 2.09758 2.12007 2.06786 2.09490 2.11986 1.89918 1.87162 1.99176 1.88377 1.91978 1.89436 1.89978 1.99110 1.87191 1.92030 1.88360 1.89380 2.07621 2.06632 2.14060 2.10841 2.08592 2.08880 2.10526 2.07951 2.09835 2.13543 2.02029 2.12745 3.13288 3.13994 3.14102 -0.87859 0.84133 3.10490 -1.15174 1.11183 0.39003 -2.72590 2.73593 -0.38000 -1.57735 1.58990 -0.79370 -2.82709 1.35749 -3.01046 1.23934 -0.85927 0.80913 -1.34272 2.84277 3.02727 0.87542 -1.22227 -3.12972 -0.02349 -0.01494 3.09130 3.12962 0.02384 0.01484 -3.09093 0.00311 3.13307 -3.10265 0.02732 -0.00288 -3.13139 3.10235 -0.02615 0.00807 -3.12187 3.13777 0.00782 -0.00818 3.12018 -3.13735 -0.00898 -3.13786 -0.00116 -0.00863 3.12807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000057 0.009794 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.308429e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 4 4 5 5 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 2 3 4 7 10 11 6 15 8 9 13 16 14 17 18 19 20 21 22 23 13 14 15 24 25 26 1.6268 1.6271 1.8994 1.8881 1.4809 1.4808 1.1852 1.3242 1.4071 1.4074 1.4069 1.095 1.4068 1.0951 1.1027 1.1051 1.1138 1.1026 1.1138 1.1051 1.4285 1.4292 1.4593 1.0958 1.0959 1.0925 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 10 1 1 8 7 7 13 7 7 14 4 4 4 18 18 19 4 4 4 21 21 22 13 13 14 8 8 12 9 9 12 5 5 12 1 1 1 1 1 1 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 7 4 7 7 10 11 11 8 9 9 13 16 16 14 17 17 18 19 20 19 20 20 21 22 23 22 23 23 14 15 15 12 24 24 12 25 25 12 26 26 123.7983 104.8121 106.8504 104.9144 106.9383 108.9085 110.9063 110.7363 115.5995 118.5838 118.6109 122.7877 118.3298 120.1773 121.4614 118.4952 120.0153 121.4573 108.7824 107.2102 114.11 107.9549 110.0093 108.5712 108.8157 114.0702 107.2206 110.0412 107.9498 108.5409 118.9478 118.3903 122.6581 120.8069 119.5054 119.6844 120.6254 119.1436 120.2269 122.3441 115.7531 121.9016 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 6 5 15 17 -1 179.4891 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 7 7 2 2 3 3 4 4 1 1 1 11 11 11 1 1 1 10 10 10 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 14 14 15 15 13 13 15 15 13 13 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 10 11 10 11 10 11 8 9 8 9 8 9 18 19 20 18 19 20 21 22 23 21 22 23 13 16 13 16 14 17 14 17 12 24 12 24 12 25 12 25 8 24 8 24 9 25 9 25 5 26 5 179.9037 -50.3652 48.1536 177.8847 -66.0471 63.684 22.3821 -156.1346 156.7951 -21.7216 -90.3302 91.1531 -45.4136 -161.9145 77.8273 -172.5196 70.9796 -49.2787 46.3358 -76.9439 162.8533 173.527 50.2474 -69.9554 -179.3271 -1.3391 -0.8761 177.1119 179.3158 1.3468 0.8652 -177.1038 0.1929 179.529 -177.768 1.5681 -0.1694 -179.4296 177.769 -1.4912 0.4581 -178.8768 179.7604 0.4255 -0.4699 178.7823 -179.7408 -0.4886 -179.6983 -0.1036 -0.4235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1801999999999 AuxInfo=1/0/N:10,11,13,14,8,9,15,12,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1/rA:26SO1O1NN2N1C3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;s1;s7;s7;s4;s4;;s8s12;s9s12;s5s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451359 0.000000 1.451343 2.506833 0.000000 1.724522 2.597408 2.597714 0.000000 6.788775 7.535203 7.150623 7.356229 0.000000 7.592141 8.442725 7.795880 8.131501 1.140760 0.000000 1.770958 2.601685 2.601347 2.728295 5.050848 5.910063 0.000000 2.725716 2.934788 3.829793 3.499031 4.849658 5.870774 1.382584 0.000000 2.725597 3.829806 2.934036 3.499535 4.252398 4.934601 1.382483 2.416032 0.000000 2.751500 3.947888 3.144180 1.485023 7.042972 7.669279 3.210394 4.146767 3.421433 0.000000 2.751008 3.007747 3.939250 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-0.13440 0.00313 0.06739 -0.00529 0.01947 -0.00497 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74090 1.22758 0.97500 1.00643 1.14655 0.41203 1.80004 1.80034 1.79871 0.20828 0.20711 0.20877 0.75315 0.75802 0.72942 0.45390 0.21225 0.40907 1.13253 0.85905 0.95737 1.02268 1.21252 0.99060 1.20699 0.43584 0.29653 0.44536 1.13254 0.85904 0.95812 1.02076 1.24700 1.09274 1.06856 0.46051 0.36269 0.34709 1.15937 0.83092 0.81731 0.79235 1.18810 0.93381 0.90326 0.44040 0.12408 0.14556 1.15945 0.83062 0.89494 0.49047 1.00037 1.01427 1.02349 0.15018 0.10329 0.30095 1.16043 0.82957 0.95256 0.83735 0.81440 0.87722 0.99317 0.14513 0.16110 0.24629 1.17421 0.81390 0.74431 0.52341 0.86211 0.94391 0.87113 -0.03458 0.04586 0.21580 1.17434 0.81399 0.75397 0.52484 0.93984 0.92650 0.77016 0.01616 0.12657 0.18737 1.17434 0.81398 0.75466 0.52086 0.92522 0.93801 0.77309 -0.05288 0.17306 0.20806 1.17425 0.81438 0.73466 0.68985 0.93626 0.81747 0.93951 0.19044 0.10058 0.21418 1.17425 0.81439 0.73479 0.68865 0.95402 0.88944 0.84983 0.19781 0.16288 0.13911 1.17435 0.81397 0.76572 0.36589 0.89409 0.93290 0.79616 -0.12879 -0.29545 0.13977 1.17431 0.81403 0.74788 0.55288 0.92021 0.92165 0.80332 0.07663 0.14549 0.24105 1.17429 0.81401 0.74624 0.56087 0.93020 0.91752 0.80181 0.15375 0.10344 0.22633 1.17406 0.81449 0.73127 0.47509 0.85618 0.85507 0.96998 0.07887 0.16316 0.27945 0.51356 0.20299 0.51390 0.20529 0.51229 0.22476 0.51269 0.23726 0.51689 0.25953 0.51070 0.21164 0.51849 0.25986 0.51213 0.24549 0.51823 0.23930 0.51926 0.23652 0.49993 0.23170 -3.9598 0.5190 -5.4644 6.7683 -106.2732 -91.7524 -99.7526 -9.2231 -13.5255 -1.6297 -7.0138 7.5070 -0.4932 -9.2231 -13.5255 -1.6297 -106.1679 3.7782 -17.6433 -35.2199 34.6304 -59.9359 -28.7113 1.7102 -14.9300 9.0872 -4560.4563 -660.6596 -599.2164 -200.8274 -89.1202 -32.2817 -15.1098 -55.7238 19.7295 -868.3076 -808.4838 -222.3801 -12.0706 -27.0714 8.8028 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 0 214.1801999999999 AuxInfo=1/0/N:10,11,13,14,8,9,15,12,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1/rA:26SO1O1NN2N1C3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;s1;s7;s7;s4;s4;;s8s12;s9s12;s5s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626816 0.000000 1.627070 2.870317 0.000000 1.899356 2.798918 2.801016 0.000000 6.980143 7.795671 7.406322 7.815442 0.000000 7.830235 8.763262 8.077010 8.633236 1.185182 0.000000 1.888081 2.827032 2.828823 3.081662 5.120837 6.025896 0.000000 2.843792 3.097022 4.086336 3.856591 4.900325 5.969734 1.407141 0.000000 2.844395 4.083129 3.097385 3.865406 4.345055 5.064249 1.407407 2.470981 0.000000 2.794271 4.101871 3.096220 1.480882 7.601654 8.263926 3.512449 4.512546 3.769234 0.000000 2.791434 3.110599 4.101369 1.480824 7.890894 8.810831 3.482745 3.727609 4.485739 2.506168 0.000000 4.694327 5.391964 5.393699 5.616200 2.439420 3.509771 2.806324 2.465520 2.463754 5.692485 5.649472 0.000000 4.154280 4.482174 5.212221 5.082140 3.707836 4.847245 2.416292 1.406932 2.837543 5.505332 4.871293 1.428522 0.000000 4.155832 5.210804 4.483181 5.089819 2.940209 3.681536 2.418495 2.841142 1.406808 4.918009 5.472058 1.429168 2.461608 0.000000 6.152835 6.788727 6.813845 7.016409 1.324170 2.509326 4.264961 3.780683 3.814977 7.014932 6.949671 1.459334 2.480477 2.534382 0.000000 2.948167 2.634222 4.406325 3.857194 5.864394 6.971836 2.174416 1.094984 3.453971 4.814626 3.475735 3.465888 2.187823 3.935314 4.666737 0.000000 2.946132 4.399725 2.629353 3.869965 5.039068 5.574714 2.172982 3.452844 1.095058 3.513795 4.796032 3.464839 3.931738 2.187729 4.717221 4.341174 0.000000 2.820643 4.286166 2.506290 2.111957 7.702001 8.274225 3.656458 4.877166 3.665632 1.102654 3.430319 5.891118 5.861844 4.905193 7.229033 5.280276 3.110912 0.000000 3.741932 4.871240 4.000787 2.093517 8.534371 9.168069 4.579036 5.484949 4.851961 1.105143 2.823154 6.686875 6.470730 5.946687 7.965304 5.690165 4.567335 1.785635 0.000000 3.201881 4.562970 3.643448 2.186567 6.743300 7.380376 3.280738 4.182877 3.328569 1.113795 2.771231 4.987964 4.945381 4.251493 6.212940 4.652161 3.218067 1.815723 1.801645 0.000000 2.824766 2.529659 4.299285 2.112257 8.193385 9.190149 3.623939 3.612661 4.848970 3.431405 1.102554 5.838779 4.846215 5.823887 7.140159 3.056637 5.263276 4.211679 3.807678 3.761889 0.000000 3.189505 3.660045 4.542300 2.186057 7.067646 7.995938 3.235782 3.280812 4.131809 2.776904 1.113819 4.926796 4.194877 4.887979 6.127437 3.186505 4.606943 3.759998 3.198548 2.575652 1.816015 0.000000 3.742451 4.014901 4.878271 2.093599 8.802082 9.689076 4.551596 4.807725 5.461610 2.814870 1.105138 6.640170 5.894465 6.437802 7.895115 4.523671 5.677959 3.805570 2.683633 3.175444 1.785493 1.801318 0.000000 5.011410 5.070527 6.184730 5.865375 4.008470 5.192694 3.411899 2.167687 3.933277 6.396501 5.432701 2.189040 1.095807 3.455749 2.685657 2.518331 5.027283 6.841770 7.305100 5.832596 5.277211 4.711560 6.408002 0.000000 5.007998 6.178757 5.063566 5.871839 2.659901 3.065204 3.411160 3.936903 2.163711 5.476896 6.363053 2.195534 3.459336 1.095872 2.782665 5.030819 2.512194 5.335687 6.461651 4.760146 6.804630 5.773834 7.272683 4.368592 0.000000 6.769257 7.199211 7.590697 7.608673 2.050429 3.145413 4.910090 4.139874 4.699573 7.738908 7.360069 2.237959 2.735808 3.524805 1.092546 4.843803 5.672169 8.048873 8.660398 6.945369 7.446053 6.498927 8.290165 2.479964 3.869972 0.000000 1.1441292 0.2515701 0.2442734 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= 176 176 176 176 176 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= 6786 NPrTT= 34277 LenC2= 6106 LenP2D= 20005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.74D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1060.52561108007 -1059.66521009733 0.860400982741 -1060.60877002856 -0.943559931237 -1060.91643824696 -0.307668218398 -1060.93185891324 -0.015420666279 -1061.07312097442 -0.141262061180 -1061.08398887185 -0.010867897428 -1061.08796895064 -0.003980078792 -1061.08809573449 -0.000126783846 -1061.08811953464 -0.000023800158 -1061.08812286544 -0.000003330797 -1061.08815473488 -0.000031869437 -1061.08815233645 0.000002398430 -1061.08815518532 -0.000002848877 -1061.08815528798 -0.000000102652 -1061.08815534713 -0.000000059155 -1061.08815535934 -0.000000012210 -1061.08815536038 -0.000000001035 -1061.08815536042 -0.000000000040 -1061.08815536044 -0.000000000024 -1061.08815536 20 1.058760987037e+03 -4.726735916546e+03 1.489294245277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55790817e+00 2.04189921e-01 -2.14987409e+00 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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.064501989 -0.021287914 -0.099549413 0.073050420 0.159982547 0.025082960 0.019753843 -0.132645074 0.113937628 0.027081927 -0.017957965 -0.048174973 0.061528003 0.075804230 -0.015479284 -0.061489537 -0.070209295 0.013751733 -0.015198990 0.002225458 -0.001763506 -0.005633865 0.017166505 -0.008888756 -0.012838151 -0.016173578 0.001643061 0.004878546 0.005435996 0.011557261 0.001818755 -0.000844397 0.013759848 -0.030680412 -0.003628986 -0.002939239 0.007619229 0.014352949 -0.004223916 0.011346660 -0.017604278 0.006986632 -0.004435078 0.011105382 -0.004451556 0.006461402 0.003636218 0.002340881 0.005352999 -0.003458761 0.004344568 -0.000796776 -0.002944841 0.005761599 0.005245882 -0.000041767 -0.003047182 -0.010966800 -0.000690962 -0.005990870 0.001322503 0.004523532 0.004057913 -0.009519652 0.005545050 -0.007692758 0.002822084 -0.005420429 -0.002062492 -0.003135444 0.004642863 -0.001755598 -0.005593686 -0.003361779 0.000498819 -0.003491874 -0.008150705 0.002296642 0.159982547 0.036378577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1061.16070544574 -1061.16080183947 -0.000096393733 -1061.16074853908 0.000053300386 -1061.16080760015 -0.000059061063 -1061.16081040315 -0.000002803005 -1061.16094873424 -0.000138331088 -1061.16094821373 0.000000520511 -1061.16094886931 -0.000000655580 -1061.16094899077 -0.000000121463 -1061.16094901841 -0.000000027641 -1061.16094902036 -0.000000001950 -1061.16094902059 -0.000000000226 -1061.16094902081 -0.000000000223 -1061.16094902084 -0.000000000032 -1061.16094902083 0.000000000015 -1061.16094902 15 1.056954123732e+03 -4.636379081380e+03 1.445631023370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -88.294919 -18.763786 -18.763536 -14.162077 -14.116567 -14.040720 -9.979178 -9.965768 -9.961165 -9.944199 -9.944029 -9.940542 -9.940210 -9.933653 -9.933084 -7.886241 -5.906268 -5.903884 -5.903686 -1.050529 -0.972713 -0.880644 -0.845766 -0.833795 -0.804141 -0.725413 -0.712938 -0.662810 -0.652232 -0.596845 -0.586763 -0.550559 -0.527290 -0.507326 -0.480581 -0.455284 -0.451934 -0.440544 -0.431886 -0.425898 -0.417972 -0.411502 -0.409081 -0.397547 -0.386563 -0.372939 -0.368692 -0.363301 -0.359216 -0.346431 -0.338154 -0.292473 -0.261985 -0.257345 -0.240301 -0.239641 -0.237998 -0.211789 -0.204110 -0.134076 -0.100114 -0.085813 -0.071457 -0.043752 -0.005361 0.001110 0.016413 0.064806 0.073108 0.075631 0.092531 0.094069 0.097793 0.107357 0.117258 0.131502 0.137256 0.144015 0.161423 0.163081 0.166768 0.178365 0.183611 0.194925 0.205495 0.213085 0.225613 0.240366 0.247241 0.256656 0.261125 0.296447 0.301426 0.303333 0.310993 0.317637 0.322837 0.336467 0.339434 0.344565 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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 -88.29492 -18.76379 -18.76354 -14.16208 -14.11657 -14.04072 -9.97918 -9.96577 -9.96117 -9.94420 -9.94403 -9.94054 -9.94021 -9.93365 -9.93308 -7.88624 -5.90627 -5.90388 -5.90369 -1.05053 -0.97271 -0.88064 -0.84577 -0.83379 -0.80414 -0.72541 -0.71294 -0.66281 -0.65223 -0.59684 -0.58676 -0.55056 -0.52729 -0.50733 -0.48058 -0.45528 -0.45193 -0.44054 -0.43189 -0.42590 -0.41797 -0.41150 -0.40908 -0.39755 -0.38656 -0.37294 -0.36869 -0.36330 -0.35922 -0.34643 -0.33815 -0.29247 -0.26198 -0.25734 -0.24030 -0.23964 -0.23800 -0.21179 -0.20411 -0.13408 -0.10011 -0.08581 -0.07146 -0.04375 -0.00536 0.00111 0.01641 0.06481 0.07311 0.07563 0.09253 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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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74105 1.22735 0.97813 1.00495 1.13730 0.60187 1.79686 1.79642 1.79733 0.20942 0.20784 0.20980 0.69713 0.70667 0.69529 0.46954 0.26443 0.47798 1.13286 0.85890 0.97960 1.01735 1.19600 0.86607 1.20015 0.47540 0.31758 0.49274 1.13286 0.85890 0.97964 1.01734 1.24872 0.95520 1.05829 0.50544 0.36896 0.41193 1.15981 0.83045 0.85915 0.83095 1.11024 0.90169 0.87370 0.43097 0.06088 0.17548 1.15949 0.83065 0.89302 0.52334 0.99386 0.99794 1.01744 0.13449 0.11825 0.31394 1.16057 0.82949 0.96318 0.86329 0.79949 0.82898 1.00531 0.15009 0.16195 0.26856 1.17443 0.81395 0.74500 0.59548 0.79206 0.93149 0.85156 -0.01803 0.00109 0.22898 1.17439 0.81404 0.75538 0.54054 0.93287 0.92087 0.75959 0.03295 0.10356 0.19216 1.17439 0.81403 0.75577 0.54202 0.91155 0.93361 0.76694 -0.04646 0.16051 0.21288 1.17426 0.81439 0.73423 0.69756 0.93260 0.80041 0.95276 0.20344 0.08693 0.22220 1.17426 0.81439 0.73422 0.69756 0.94733 0.88152 0.85696 0.21123 0.15462 0.14706 1.17441 0.81404 0.76388 0.40003 0.88461 0.92022 0.78466 -0.11832 -0.28422 0.16086 1.17436 0.81406 0.74901 0.56851 0.90821 0.91645 0.79122 0.07135 0.14176 0.24665 1.17435 0.81406 0.74717 0.57005 0.92013 0.90741 0.79270 0.14453 0.10045 0.22920 1.17410 0.81447 0.73729 0.47083 0.85116 0.86698 0.95629 0.06635 0.15945 0.27125 0.50718 0.20716 0.50700 0.20837 0.50550 0.21673 0.50661 0.24377 0.50890 0.28283 0.50591 0.21787 0.50884 0.28212 0.50662 0.24394 0.51374 0.24873 0.51366 0.24312 0.50399 0.22192 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 S O O N N N C C C C C C C C C H H H H H H H H H H H 0.980644 -0.536649 -0.537283 -0.233342 0.017586 -0.030917 -0.116022 -0.226355 -0.225232 -0.618791 -0.619164 0.499824 -0.381577 -0.400036 -0.368159 0.285654 0.284630 0.277768 0.249628 0.208270 0.276219 0.209038 0.249436 0.237525 0.243223 0.274082 0.00000 -1.81861621e+00 2.99201146e-01 -2.12492160e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6225 0.7605 -5.4010 7.1496 -110.0349 -91.2592 -100.1507 -10.5553 -14.2504 -1.2239 -9.5533 9.2224 0.3309 -10.5553 -14.2504 -1.2239 -113.6821 5.0698 -15.3484 -38.1555 33.5185 -60.3372 -24.9292 1.2291 -14.8081 11.0446 -5086.1243 -717.1993 -608.6079 -176.6751 -84.4595 35.2163 -11.3968 -38.0674 19.7242 -915.7996 -868.9602 -238.8689 -10.2709 -25.2513 33.4662 0 -1061.160949 6.816E-9 1.232E-4 -7.1026538,6.8566263,0.2460276,-7.8476205,-10.5948472,-0.9099698 C01 [X(C9H11N3O2S1)] -1.8186162 0.2992011 -2.1249216 @ 0.000227541 0.000052636 0.000388787 -0.000067448 -0.000127595 0.000002323 0.000011041 0.000128618 -0.000076925 -0.000028251 -0.000134444 -0.000487891 -0.000039832 -0.000095464 -0.000084720 0.000087879 0.000111280 0.000012025 -0.000471214 0.000060502 -0.000128701 0.000157968 -0.000047616 0.000021881 0.000217882 -0.000017679 -0.000000141 0.000087809 0.000244143 0.000201677 0.000047194 -0.000170428 0.000298958 0.000146859 0.000014098 0.000031013 -0.000082250 -0.000022924 -0.000008876 -0.000123398 0.000047508 -0.000041165 -0.000110635 -0.000072717 0.000046723 -0.000018335 -0.000010620 0.000005413 -0.000028455 0.000012869 -0.000001781 -0.000003127 -0.000061735 -0.000020780 -0.000018822 -0.000043977 -0.000013695 -0.000010022 -0.000017337 -0.000032538 0.000010412 0.000068451 -0.000041789 -0.000005187 0.000014776 -0.000038932 0.000005402 0.000070435 -0.000030430 -0.000010047 -0.000008887 0.000010214 0.000006723 -0.000000501 -0.000000629 0.000010312 0.000006607 -0.000010022 214.1801999999999 AuxInfo=1/0/N:10,11,13,14,8,9,15,12,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1/rA:26SO1O1NN2N1C3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;s1;s7;s7;s4;s4;;s8s12;s9s12;s5s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000130559 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1801999999999 0 1 AuxInfo=1/0/N:10,11,13,14,8,9,15,12,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1/rA:26SO1O1NN2N1C3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;s1;s7;s7;s4;s4;;s8s12;s9s12;s5s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6573.inp" -scrdir="/scratch/" chk=000130559-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 000130559 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000502 0.000129 0.050537 0.018590 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.918087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.6329637600 180 416 180 59 59 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 0 214.1801999999999 AuxInfo=1/0/N:10,11,13,14,8,9,15,12,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1/rA:26SO1O1NN2N1C3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;s1;s7;s7;s4;s4;;s8s12;s9s12;s5s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626816 0.000000 1.627070 2.870317 0.000000 1.899355 2.798918 2.801016 0.000000 6.980143 7.795672 7.406322 7.815442 0.000000 7.830235 8.763263 8.077010 8.633236 1.185182 0.000000 1.888081 2.827032 2.828823 3.081661 5.120838 6.025897 0.000000 2.843792 3.097023 4.086336 3.856591 4.900326 5.969734 1.407141 0.000000 2.844395 4.083129 3.097385 3.865406 4.345055 5.064249 1.407407 2.470980 0.000000 2.794270 4.101871 3.096220 1.480882 7.601654 8.263926 3.512449 4.512546 3.769233 0.000000 2.791434 3.110599 4.101369 1.480824 7.890895 8.810832 3.482745 3.727609 4.485739 2.506168 0.000000 4.694327 5.391965 5.393699 5.616200 2.439420 3.509772 2.806325 2.465520 2.463755 5.692485 5.649473 0.000000 4.154280 4.482175 5.212221 5.082140 3.707836 4.847245 2.416293 1.406932 2.837542 5.505332 4.871294 1.428522 0.000000 4.155832 5.210804 4.483180 5.089819 2.940210 3.681537 2.418495 2.841142 1.406808 4.918008 5.472058 1.429168 2.461608 0.000000 6.152835 6.788728 6.813846 7.016409 1.324171 2.509326 4.264962 3.780683 3.814977 7.014932 6.949671 1.459333 2.480477 2.534382 0.000000 2.948167 2.634222 4.406325 3.857194 5.864395 6.971837 2.174416 1.094985 3.453971 4.814626 3.475735 3.465888 2.187824 3.935314 4.666738 0.000000 2.946131 4.399725 2.629353 3.869965 5.039068 5.574715 2.172982 3.452844 1.095058 3.513795 4.796031 3.464839 3.931738 2.187730 4.717222 4.341174 0.000000 2.820643 4.286166 2.506290 2.111957 7.702002 8.274226 3.656458 4.877166 3.665633 1.102654 3.430318 5.891119 5.861845 4.905194 7.229034 5.280276 3.110912 0.000000 3.741933 4.871241 4.000788 2.093518 8.534372 9.168070 4.579036 5.484950 4.851961 1.105144 2.823154 6.686876 6.470731 5.946687 7.965305 5.690165 4.567335 1.785636 0.000000 3.201881 4.562969 3.643448 2.186567 6.743300 7.380376 3.280737 4.182876 3.328568 1.113795 2.771231 4.987964 4.945380 4.251492 6.212940 4.652161 3.218066 1.815724 1.801646 0.000000 2.824767 2.529659 4.299285 2.112257 8.193385 9.190150 3.623939 3.612661 4.848970 3.431405 1.102554 5.838780 4.846216 5.823887 7.140159 3.056637 5.263276 4.211680 3.807678 3.761888 0.000000 3.189505 3.660045 4.542300 2.186057 7.067646 7.995938 3.235781 3.280811 4.131809 2.776904 1.113820 4.926795 4.194877 4.887978 6.127436 3.186504 4.606942 3.759998 3.198548 2.575652 1.816014 0.000000 3.742451 4.014902 4.878271 2.093599 8.802083 9.689077 4.551596 4.807726 5.461610 2.814870 1.105139 6.640171 5.894466 6.437802 7.895115 4.523671 5.677959 3.805570 2.683633 3.175444 1.785493 1.801319 0.000000 5.011410 5.070527 6.184730 5.865374 4.008470 5.192695 3.411900 2.167686 3.933276 6.396501 5.432701 2.189040 1.095807 3.455749 2.685657 2.518331 5.027282 6.841770 7.305101 5.832596 5.277210 4.711559 6.408003 0.000000 5.007999 6.178758 5.063566 5.871840 2.659901 3.065204 3.411161 3.936903 2.163711 5.476896 6.363053 2.195535 3.459336 1.095873 2.782665 5.030819 2.512195 5.335688 6.461651 4.760146 6.804631 5.773834 7.272684 4.368592 0.000000 6.769257 7.199211 7.590697 7.608673 2.050430 3.145413 4.910090 4.139873 4.699573 7.738908 7.360069 2.237959 2.735807 3.524806 1.092546 4.843804 5.672170 8.048873 8.660398 6.945368 7.446052 6.498926 8.290165 2.479964 3.869972 0.000000 C9H11N3O2S 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 0 214.1801999999999 AuxInfo=1/0/N:10,11,13,14,8,9,15,12,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.2,13.1,14.1/rA:26SO1O1NN2N1C3C3C3CCC3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;s5;s1;s7;s7;s4;s4;;s8s12;s9s12;s5s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1441293 0.2515701 0.2442734 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= 6786 NPrTT= 34277 LenC2= 6106 LenP2D= 20005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.74D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1060.56490281995 -1059.27658114580 1.288321674152 -1060.36502353139 -1.088442385588 -1058.00891766853 2.356105862856 -1061.12104833461 -3.112130666074 -1061.10454160208 0.016506732530 -1061.13536466753 -0.030823065456 -1061.15955049629 -0.024185828752 -1061.16042516495 -0.000874668668 -1061.16069955035 -0.000274385393 -1061.16072728494 -0.000027734593 -1061.16074776542 -0.000020480476 -1061.16074917456 -0.000001409142 -1061.16096299921 -0.000213824655 -1061.16096314718 -0.000000147963 -1061.16096292182 0.000000225354 -1061.16096325751 -0.000000335688 -1061.16096331274 -0.000000055231 -1061.16096331414 -0.000000001399 -1061.16096331477 -0.000000000628 -1061.16096331485 -0.000000000078 -1061.16096331485 -0.000000000001 -1061.16096331485 -0.000000000003 -1061.16096331 23 1.056954129527e+03 -4.636379072405e+03 1.445631015803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 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= 8.81D-15 1.23D-09 XBig12= 8.93D+02 2.33D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 4.26D+02 4.61D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 3.27D+00 1.83D-01. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 1.83D-03 6.94D-03. 62 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 4.54D-07 8.67D-05. 11 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 3.69D-11 7.21D-07. 3 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 6.27D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.067 -18.140 146.988 -0.390 5.950 102.680 531.206 -104.168 394.317 9.278 26.228 202.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1216S 2017-07-17T09:08:03.000+02:00 -88.29492 -18.76378 -18.76353 -14.16208 -14.11657 -14.04073 -9.97918 -9.96576 -9.96116 -9.94420 -9.94403 -9.94054 -9.94020 -9.93366 -9.93308 -7.88624 -5.90627 -5.90389 -5.90369 -1.05053 -0.97271 -0.88064 -0.84577 -0.83379 -0.80414 -0.72541 -0.71294 -0.66281 -0.65223 -0.59684 -0.58676 -0.55056 -0.52729 -0.50733 -0.48058 -0.45528 -0.45194 -0.44054 -0.43189 -0.42590 -0.41797 -0.41150 -0.40908 -0.39755 -0.38656 -0.37294 -0.36869 -0.36330 -0.35921 -0.34643 -0.33815 -0.29247 -0.26198 -0.25734 -0.24030 -0.23964 -0.23800 -0.21179 -0.20411 -0.13408 -0.10011 -0.08581 -0.07146 -0.04375 -0.00536 0.00111 0.01641 0.06481 0.07311 0.07563 0.09253 0.09407 0.09779 0.10736 0.11726 0.13150 0.13725 0.14401 0.16142 0.16308 0.16677 0.17836 0.18361 0.19492 0.20550 0.21308 0.22562 0.24038 0.24724 0.25665 0.26113 0.29649 0.30142 0.30334 0.31100 0.31763 0.32285 0.33646 0.33944 0.34460 0.35431 0.36366 0.37073 0.37656 0.39431 0.40234 0.40269 0.43334 0.44124 0.44809 0.45256 0.46702 0.48248 0.49421 0.51081 0.51742 0.54456 0.55440 0.57906 0.58678 0.59411 0.60525 0.61271 0.62368 0.63525 0.65982 0.69371 0.71093 0.72763 0.73601 0.77214 0.78269 0.80740 0.81211 0.83255 0.86362 0.88894 0.89502 0.92115 0.93049 0.95061 0.95172 0.98215 1.01703 1.01829 1.03762 1.07900 1.08819 1.09723 1.11418 1.12523 1.17693 1.19857 1.20380 1.28317 1.33347 1.35515 1.38859 1.43119 1.46043 1.54117 5.07327 5.10458 5.14640 7.39201 22.24790 22.47818 22.50112 22.54227 22.55926 22.56736 22.61874 22.70181 22.74746 31.23193 31.44992 31.48124 41.44388 41.44507 191.63446 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 S O O N N N C C C C C C C C C H H H H H H H H H H H 0.980656 -0.536673 -0.537259 -0.233359 0.017573 -0.030906 -0.116026 -0.226414 -0.225162 -0.618770 -0.619176 0.499869 -0.381576 -0.400092 -0.368144 0.285651 0.284626 0.277760 0.249628 0.208264 0.276232 0.209040 0.249431 0.237512 0.243240 0.274075 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 S O O N N N C C C C C C C C C 0.980656 -0.536673 -0.537259 -0.233359 0.017573 -0.030906 -0.116026 0.059237 0.059464 0.116882 0.115526 0.499869 -0.144064 -0.156852 -0.094069 0.00000 1.81519605e+00 3.57810927e-01 2.11875590e+00 2.58066868e+02 -1.81397973e+01 1.46988128e+02 -3.89659446e-01 5.94966797e+00 1.02680243e+02 -4.9191 -0.0019 0.0004 0.0012 8.0068 9.3512 33.1552 48.1122 56.9519 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 32.9954 48.0541 56.7245 77.8519 90.1777 133.0710 145.7563 205.3445 214.9462 219.8099 225.7684 247.5205 279.4195 286.7890 308.6836 347.9484 388.3081 407.1551 410.2439 416.2888 462.1657 478.6942 502.2803 520.0757 619.1690 624.0067 662.3694 729.6726 804.3625 821.0721 838.1494 847.7183 857.1337 951.9124 966.2665 977.3227 987.7746 1015.4278 1049.3127 1080.9287 1109.8318 1111.0284 1142.1155 1172.5274 1189.9639 1207.7309 1230.7293 1300.6383 1359.7804 1399.9223 1404.8526 1416.4546 1419.7059 1454.4312 1463.7912 1469.2863 1477.0584 1481.9906 1573.2392 1592.3527 2029.3509 2914.8394 2917.7443 3039.7330 3041.5185 3096.7924 3098.5444 3135.3640 3136.7545 3159.0109 3161.8143 3170.4798 4.8238 3.8090 3.2420 4.7916 10.4496 4.1037 7.9745 4.8365 2.1363 2.5986 1.2735 2.0976 5.9244 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