Gaussian 09 GINC-KIMIK2105 CBGUSER 000005439 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.17069999999995 0 1 AuxInfo=1/0/N:11,9,12,7,5,8,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:19SN2NN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s5;s3s4s8;s9;s2s11;s7;s9;s11;s12;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31277.inp" -scrdir="/scratch/" chk=000005439.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 000005439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 7 7 8 9 9 11 11 12 6 8 6 12 10 17 18 10 19 6 7 9 8 13 10 11 14 12 15 16 1.7054 1.7099 1.3496 1.3502 1.4061 1.0142 1.0144 1.3297 1.026 1.391 1.4317 1.4098 1.3777 1.0833 1.4269 1.3912 1.086 1.3836 1.0842 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 17 10 6 6 7 1 1 2 5 5 8 1 1 7 5 5 11 3 3 4 9 9 12 2 2 11 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 12 17 18 18 19 7 9 9 2 5 5 8 13 13 7 10 10 11 14 14 4 8 8 12 15 15 11 16 16 91.8979 113.8567 121.2503 121.4829 117.2668 108.2488 110.7848 116.7711 132.4442 120.7882 112.6742 126.5376 112.5888 123.7526 123.6586 112.0543 119.1508 128.7949 118.792 120.929 120.279 115.6499 125.3868 118.9633 118.3024 120.7601 120.9375 125.7404 114.4066 119.853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 8 8 6 6 12 12 6 6 17 17 18 18 19 19 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 1 1 7 7 5 5 14 14 9 9 15 15 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 8 8 6 6 12 12 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 2 5 7 10 1 5 11 16 4 8 4 8 3 8 1 2 1 2 8 13 8 13 11 14 11 14 1 10 1 10 3 4 3 4 12 15 12 15 2 16 2 16 179.9866 0.0093 -0.0048 -179.9924 -179.9895 -0.0156 0.0039 -179.9918 0.0084 -179.9822 179.9836 -0.0069 0.0053 179.9965 -0.0112 -179.9869 179.9922 0.0164 0.0076 -179.9904 -179.9965 0.0055 -0.005 179.9889 179.9992 -0.0069 -0.0007 179.9854 179.9973 -0.0167 179.9824 -0.0078 -0.0028 -179.9931 -0.0049 -179.9987 -179.9988 0.0074 0.0058 -179.9987 179.9996 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3797 LenP2D= 13155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.06D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01611 0.01611 0.01733 0.01836 0.01868 0.01875 0.01965 0.02039 0.02066 0.02093 0.02152 0.02208 0.02252 0.02318 0.02326 0.02622 0.14055 0.16000 0.16000 0.16000 0.16012 0.16021 0.16554 0.18327 0.22155 0.23396 0.23764 0.24937 0.25010 0.25487 0.26666 0.28047 0.33727 0.35237 0.35308 0.35493 0.35605 0.39677 0.41379 0.41732 0.43019 0.43454 0.45244 0.45383 0.45469 0.45993 0.47592 0.49170 0.53780 0.54015 0.62666 RFO step: Lambda=-1.85683214D-05 EMin= 1.61097078D-02 1 2 3 0.00150803 0.00000352 0.00000000 0.00000161 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.42801 3.42851 2.55647 2.57598 2.64127 1.92288 1.92082 2.49532 1.96727 2.72002 2.72701 2.68531 2.62362 2.06868 2.79849 2.66100 2.07073 2.69125 2.06819 2.07027 1.55319 2.02435 2.08855 2.13731 2.05733 1.99470 1.95898 2.03997 2.28424 2.13741 1.95354 2.19224 1.98153 2.13480 2.16686 1.97755 2.04741 2.25822 2.06611 2.10505 2.11202 2.21209 2.02780 2.04330 2.08873 2.11191 2.08254 2.15497 2.02188 2.10634 -3.14159 0.00004 -0.00002 3.14157 -3.14156 -0.00001 -0.00001 -3.14157 -0.00002 -3.14154 3.14139 -0.00014 0.00002 3.14154 -0.00006 3.14158 3.14156 0.00001 0.00004 -3.14155 -3.14158 0.00001 0.00000 3.14158 -3.14156 0.00001 0.00000 3.14159 3.14158 -0.00001 3.14144 -0.00008 -0.00015 3.14151 -0.00001 3.14157 -3.14159 -0.00001 0.00002 3.14158 -3.14156 0.00000 0.00090 0.00023 -0.00123 0.00021 0.00015 -0.00014 0.00022 -0.00066 -0.00079 -0.00112 0.00008 -0.00030 -0.00119 -0.00004 -0.00045 0.00008 -0.00010 -0.00119 -0.00022 -0.00011 -0.00024 0.00012 0.00043 -0.00044 0.00000 -0.00026 0.00030 -0.00011 -0.00019 0.00002 -0.00025 0.00023 0.00011 -0.00018 0.00007 0.00008 -0.00073 0.00065 0.00006 0.00001 -0.00007 -0.00064 0.00018 0.00046 -0.00020 0.00006 0.00014 -0.00010 0.00001 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00460 0.00362 -0.00236 0.00012 0.00082 0.00001 -0.00023 -0.00099 -0.00043 -0.00064 -0.00040 -0.00035 -0.00197 0.00014 0.00236 -0.00023 -0.00020 -0.00055 -0.00021 -0.00036 -0.00104 0.00021 0.00160 -0.00116 -0.00044 0.00269 0.00110 -0.00045 -0.00065 0.00034 -0.00089 0.00055 0.00077 -0.00163 0.00085 0.00006 -0.00330 0.00324 0.00027 -0.00017 -0.00011 0.00150 -0.00073 -0.00077 -0.00040 0.00072 -0.00032 -0.00019 0.00025 -0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00113 -0.00050 -0.00083 0.00057 -0.00032 -0.00036 0.00083 -0.00060 -0.00168 -0.00181 0.00061 -0.00038 -0.00126 -0.00007 -0.00252 0.00075 -0.00003 -0.00190 -0.00044 0.00003 -0.00027 0.00051 0.00175 -0.00222 0.00047 -0.00299 0.00055 -0.00020 -0.00035 0.00023 -0.00035 0.00012 -0.00041 0.00011 0.00030 0.00047 -0.00111 0.00064 0.00022 0.00014 -0.00035 -0.00263 0.00005 0.00259 -0.00013 -0.00054 0.00067 -0.00052 -0.00012 0.00064 0.00000 -0.00013 0.00009 0.00006 -0.00011 0.00004 0.00001 -0.00007 0.00007 -0.00016 0.00016 -0.00007 -0.00011 0.00012 0.00015 0.00001 0.00010 -0.00005 -0.00009 -0.00004 -0.00002 0.00002 0.00000 0.00005 -0.00007 -0.00002 -0.00002 0.00001 -0.00007 -0.00004 0.00011 -0.00010 0.00008 -0.00013 0.00004 0.00005 -0.00001 0.00000 -0.00005 0.00003 -0.00006 0.00002 0.00573 0.00312 -0.00319 0.00069 0.00050 -0.00035 0.00060 -0.00158 -0.00210 -0.00245 0.00020 -0.00073 -0.00323 0.00007 -0.00016 0.00052 -0.00023 -0.00245 -0.00066 -0.00032 -0.00131 0.00072 0.00336 -0.00338 0.00003 -0.00030 0.00165 -0.00065 -0.00100 0.00057 -0.00123 0.00067 0.00037 -0.00152 0.00115 0.00053 -0.00441 0.00388 0.00049 -0.00003 -0.00046 -0.00113 -0.00069 0.00182 -0.00052 0.00018 0.00035 -0.00071 0.00013 0.00058 -0.00001 -0.00010 0.00007 0.00005 -0.00009 0.00002 0.00001 -0.00004 0.00003 -0.00014 0.00013 -0.00005 -0.00008 0.00010 0.00011 0.00001 0.00007 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00005 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00007 -0.00008 0.00005 -0.00011 0.00003 0.00004 -0.00001 0.00000 -0.00004 0.00002 -0.00005 0.00001 3.43373 3.43163 2.55328 2.57667 2.64177 1.92253 1.92142 2.49374 1.96517 2.71757 2.72721 2.68457 2.62039 2.06875 2.79833 2.66153 2.07050 2.68880 2.06753 2.06995 1.55188 2.02507 2.09190 2.13393 2.05736 1.99439 1.96062 2.03932 2.28324 2.13797 1.95230 2.19291 1.98189 2.13328 2.16801 1.97808 2.04301 2.26210 2.06660 2.10502 2.11156 2.21096 2.02711 2.04512 2.08821 2.11209 2.08289 2.15426 2.02201 2.10692 3.14159 -0.00006 0.00005 -3.14157 3.14154 0.00001 0.00001 3.14157 0.00001 3.14150 3.14151 -0.00019 -0.00006 -3.14155 0.00005 3.14159 -3.14155 -0.00002 -0.00002 -3.14159 3.14159 0.00002 0.00000 -3.14157 3.14158 0.00000 -0.00003 3.14159 3.14154 -0.00003 3.14152 -0.00017 -0.00010 3.14140 0.00002 -3.14158 3.14159 0.00000 -0.00002 -3.14159 3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001227 0.000339 0.006124 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.765000e-05 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 1 1 2 2 3 3 3 4 4 5 5 5 7 7 8 9 9 11 11 12 6 8 6 12 10 17 18 10 19 6 7 9 8 13 10 11 14 12 15 16 1.814 1.8143 1.3528 1.3632 1.3977 1.0175 1.0165 1.3205 1.041 1.4394 1.4431 1.421 1.3884 1.0947 1.4809 1.4081 1.0958 1.4242 1.0944 1.0955 -DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = -0.0012|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 10 10 17 10 6 6 7 1 1 2 5 5 8 1 1 7 5 5 11 3 3 4 9 9 12 2 2 11 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 12 17 18 18 19 7 9 9 2 5 5 8 13 13 7 10 10 11 14 14 4 8 8 12 15 15 11 16 16 88.9911 115.9865 119.6649 122.4589 117.8763 114.2878 112.2411 116.8814 130.8775 122.4644 111.9293 125.6063 113.5332 122.3151 124.1517 113.3053 117.3082 129.3865 118.3795 120.6104 121.0101 126.7433 116.1843 117.0724 119.6756 121.0037 119.3207 123.4706 115.8452 120.6842 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 8 8 6 6 12 12 6 6 17 17 18 18 19 19 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 1 1 7 7 5 5 14 14 9 9 15 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 6 6 8 8 6 6 12 12 10 10 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 2 5 7 10 1 5 11 16 4 8 4 8 3 8 1 2 1 2 8 13 8 13 11 14 11 14 1 10 1 10 3 4 3 4 12 15 12 15 2 16 2 180.0004 0.0025 -0.0013 -180.0014 180.0021 -0.0003 -0.0004 180.0013 -0.0012 180.0028 179.9881 -0.0078 0.001 -180.0031 -0.0032 179.9991 -180.0018 0.0004 0.0022 -179.9976 180.0006 0.0008 0.0002 -180.0009 180.0018 0.0008 -0.0003 179.9999 179.9996 -0.0003 179.9915 -0.0048 -0.0086 179.995 -0.0008 -180.0015 180.0002 -0.0004 0.0009 -180.0008 180.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.17069999999995 AuxInfo=1/0/N:11,9,12,7,5,8,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:19SN2NN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s5;s3s4s8;s9;s2s11;s7;s9;s11;s12;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.661934 0.000000 4.051882 6.285926 0.000000 2.922395 5.571039 2.316014 0.000000 2.583044 2.447708 4.503954 4.684238 0.000000 1.705408 1.349558 4.952225 4.442762 1.390969 0.000000 2.567228 3.629552 3.105165 3.689556 1.431708 2.323351 0.000000 1.709891 3.774066 2.517330 2.375234 2.337297 2.454647 1.377650 0.000000 3.901591 2.834801 5.689106 6.082794 1.409789 2.385131 2.600312 3.718638 0.000000 2.708637 5.123556 1.406109 1.329700 3.726354 3.842516 2.529272 1.426902 5.068227 0.000000 4.408552 2.433038 6.903165 6.976919 2.410885 2.706479 3.802321 4.703165 1.391244 6.117330 0.000000 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0.11406 -0.13865 0.15681 0.00018 -0.25769 -0.03892 -0.00016 0.21372 0.38667 -0.00069 0.56875 0.06137 -0.25356 -0.00009 -0.77483 -0.00071 -0.10469 0.10524 0.06298 -0.14952 0.20599 0.46798 -0.80226 0.93253 -0.30873 0.04286 0.89272 0.53804 -0.93313 -1.74869 -0.75696 -0.42787 -0.31328 -0.63348 -0.44624 0.67224 0.05942 0.15758 -0.17336 0.14705 -0.01629 -0.61595 0.00000 -0.05377 0.20211 -0.05762 -0.04102 0.02589 0.02131 0.03102 0.06090 -0.04317 -0.04376 -0.01856 -0.02236 -0.00311 -0.02397 -0.01227 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74105 1.22731 0.97830 1.00545 1.10235 0.83249 1.79186 1.79936 1.80655 0.21091 0.20946 0.20872 0.62790 0.72986 0.81490 0.21002 0.42159 0.78117 1.15975 0.83030 0.88905 0.75016 0.92593 1.16473 0.84016 -0.15757 0.26115 0.26678 1.15907 0.83137 0.81686 0.72911 0.95912 0.96175 1.22762 0.21400 0.21979 0.57057 1.15983 0.83035 0.88875 0.80289 0.94024 1.06487 0.90236 0.07295 0.33379 0.35761 1.17426 0.81394 0.75756 0.33371 0.93453 0.91359 0.80868 -0.17970 -0.33939 0.20228 1.17420 0.81382 0.74837 0.67654 0.89976 0.92908 0.83187 0.06800 0.23040 0.26991 1.17428 0.81401 0.74210 0.55247 0.90478 0.93674 0.80615 0.11167 0.13402 0.23790 1.17422 0.81395 0.75367 0.56507 0.93379 0.89636 0.84455 -0.01441 -0.08007 0.29512 1.17437 0.81404 0.75628 0.53240 0.92488 0.95436 0.74164 0.01600 0.19874 0.22697 1.17446 0.81396 0.78392 0.23299 0.91243 0.84837 0.77921 -0.00319 0.08551 0.18336 1.17433 0.81414 0.75648 0.47500 0.94407 0.92948 0.77501 0.08149 -0.03733 0.24542 1.17437 0.81412 0.76981 0.47783 0.91834 0.93261 0.75720 0.16404 0.16416 0.21830 0.51764 0.23474 0.51934 0.22642 0.51696 0.24278 0.52114 0.22842 0.49322 0.17970 0.49792 0.19712 0.51924 0.27538 -0.9350 -6.3736 -0.0014 6.4418 -54.8222 -77.0662 -81.0704 7.1944 0.0060 0.0016 16.1640 -6.0799 -10.0841 7.1944 0.0060 0.0016 -34.4154 -62.0801 0.0009 6.2373 -56.1656 -0.0342 8.9136 -4.4502 -0.0025 -0.0073 -1821.3899 -619.4913 -88.6843 124.3664 0.1206 38.4036 0.0007 -0.0082 -0.0053 -521.9234 -488.3306 -130.7662 0.0298 0.0150 2.9279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.17069999999995 AuxInfo=1/0/N:11,9,12,7,5,8,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:19SN2NN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s5;s3s4s8;s9;s2s11;s7;s9;s11;s12;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.784848 0.000000 4.098889 6.299689 0.000000 2.946697 5.696764 2.430104 0.000000 2.704209 2.483813 4.404559 4.729804 0.000000 1.814023 1.352826 4.951443 4.531066 1.439374 0.000000 2.685572 3.690917 2.984136 3.719636 1.443069 2.393040 0.000000 1.814290 3.876312 2.444033 2.390948 2.368526 2.542917 1.388362 0.000000 4.039531 2.874393 5.558661 6.133570 1.421003 2.437344 2.604940 3.752266 0.000000 2.819568 5.283080 1.397698 1.320468 3.811006 3.981781 2.594204 1.480896 5.149006 0.000000 4.549736 2.455140 6.810018 7.057570 2.429872 2.741482 3.826033 4.762430 1.408141 6.227670 0.000000 4.017908 1.363152 7.083416 6.832790 2.788669 2.303117 4.210087 4.771742 2.448831 6.242607 1.424150 0.000000 3.744104 4.661763 2.806228 4.232916 2.229298 3.422971 1.094696 2.198258 2.961998 2.952270 4.335794 4.989515 0.000000 4.896278 3.970159 5.655220 6.635133 2.192201 3.446005 2.927127 4.256925 1.095784 5.513948 2.184833 3.450751 2.868096 0.000000 5.643974 3.424614 7.736304 8.121875 3.434654 3.834407 4.765026 5.796890 2.183644 7.245403 1.094438 2.180029 5.126299 2.536414 0.000000 4.871881 2.088168 8.151131 7.766113 3.884015 3.281883 5.301714 5.803661 3.445900 7.260241 2.195629 1.095540 6.082662 4.365559 2.519183 0.000000 4.913477 7.255692 1.017546 2.696868 5.420065 5.915723 4.001682 3.380043 6.572123 2.096843 7.827540 8.081558 3.771400 6.636047 8.751468 9.142411 0.000000 4.439651 6.269765 1.016453 3.337727 4.100343 4.923746 2.664936 2.639101 5.069644 2.124074 6.405376 6.874889 2.139489 4.993762 7.248337 7.965717 1.742345 0.000000 3.983885 6.737775 2.590470 1.041034 5.684684 5.563530 4.566567 3.318269 7.068042 1.989531 8.049261 7.866434 4.917735 7.493003 9.102080 8.806036 2.441267 3.599683 0.000000 2.1737099 0.5200672 0.4196617 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3790 LenP2D= 13041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.20D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -870.385228898298 -870.367225601038 0.018003297260 -870.540842536702 -0.173616935664 -870.528412926852 0.012429609850 -870.616434075429 -0.088021148576 -870.625050635467 -0.008616560038 -870.626323619277 -0.001272983809 -870.626507075589 -0.000183456312 -870.626531171343 -0.000024095754 -870.626532296271 -0.000001124929 -870.626545756652 -0.000013460380 -870.626545864671 -0.000000108020 -870.626545814477 0.000000050194 -870.626545896432 -0.000000081955 -870.626545909497 -0.000000013065 -870.626545909826 -0.000000000329 -870.626545909859 -0.000000000033 -870.626545909867 -0.000000000009 -870.626545910 18 8.682356933755e+02 -3.514108603230e+03 1.041276816259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 2818572288 MDV= 2766944440 LenX= 2766944440 LenY= 2766923835 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.67843856e-01 -2.50758012e+00 -5.38484972e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.025690397 0.074899422 0.000006902 0.002833042 0.001919654 0.000016402 0.029947056 -0.019021312 0.000007103 0.021180293 0.009871480 0.000014789 -0.001476245 -0.030405716 0.000021245 0.028787720 0.016609604 -0.000037939 0.000772525 -0.016474509 0.000001199 -0.001287479 -0.039480783 -0.000003597 -0.003591077 -0.014663972 0.000009971 -0.063082576 0.012054188 -0.000021596 -0.000552825 -0.023025870 -0.000006208 0.016863338 0.033862270 0.000002905 -0.001306297 -0.006867751 -0.000002347 -0.001268804 -0.006661359 -0.000004806 0.005873373 -0.001643624 0.000001714 0.006368096 0.003326905 -0.000005554 -0.000480737 0.003265922 0.000001903 -0.000049898 -0.004984914 0.000001679 -0.013839111 0.007420366 -0.000003764 0.074899422 0.018127322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -870.651256469080 -870.651413431827 -0.000156962747 -870.651377735118 0.000035696709 -870.651434227833 -0.000056492715 -870.651435777469 -0.000001549636 -870.651561664283 -0.000125886814 -870.651561149146 0.000000515137 -870.651561749670 -0.000000600524 -870.651561845509 -0.000000095839 -870.651561869378 -0.000000023869 -870.651561870881 -0.000000001504 -870.651561870940 -0.000000000059 -870.651561870966 -0.000000000026 -870.651561870955 0.000000000011 -870.651561871 14 8.673082652091e+02 -3.484163160701e+03 1.026985403303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 2818572288 MDV= 2766944440 LenX= 2766944440 LenY= 2766923835 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 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12.561544,-4.0268883,-8.5346557,4.9120125,0.0021848,0.0008317 C01 [X(C8H7N3S1)] -0.5403576 -2.5019096 -0.0002203 @ -0.000961897 0.000756001 0.000003016 -0.001306182 -0.000528287 -0.000000983 -0.001104747 0.000430951 0.000001024 -0.000793983 -0.000649326 0.000002958 0.000111586 0.001087618 0.000002734 0.002085085 -0.000988506 -0.000004697 -0.000768822 0.000972269 -0.000002367 0.000302542 -0.002006155 0.000002539 -0.000437518 0.000141173 0.000001685 0.001086127 0.001192697 -0.000008774 0.000429150 0.001028408 -0.000000516 0.000259900 -0.001219276 0.000003057 0.000123969 0.000002545 0.000000724 0.000041248 0.000095251 -0.000000181 -0.000210961 0.000072662 -0.000000946 -0.000117370 -0.000026319 -0.000000821 0.000156028 -0.000209313 0.000000704 0.000309097 -0.000064816 0.000000549 0.000796746 -0.000087580 0.000000298 170.17069999999995 AuxInfo=1/0/N:11,9,12,7,5,8,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:19SN2NN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s5;s3s4s8;s9;s2s11;s7;s9;s11;s12;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000005439 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.17069999999995 0 1 AuxInfo=1/0/N:11,9,12,7,5,8,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:19SN2NN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s5;s3s4s8;s9;s2s11;s7;s9;s11;s12;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31828.inp" -scrdir="/scratch/" chk=000005439-Freq.chk nprocshared=8 mem=21GB #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 000005439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.002085 0.000657 0.006808 0.002110 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.099469e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.2179593371 142 328 142 46 46 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.17069999999995 AuxInfo=1/0/N:11,9,12,7,5,8,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:19SN2NN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s5;s3s4s8;s9;s2s11;s7;s9;s11;s12;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.784847 0.000000 4.098888 6.299689 0.000000 2.946697 5.696764 2.430104 0.000000 2.704208 2.483813 4.404558 4.729804 0.000000 1.814023 1.352826 4.951442 4.531065 1.439373 0.000000 2.685572 3.690916 2.984135 3.719636 1.443068 2.393039 0.000000 1.814290 3.876312 2.444032 2.390947 2.368526 2.542917 1.388362 0.000000 4.039531 2.874394 5.558660 6.133570 1.421003 2.437343 2.604939 3.752266 0.000000 2.819567 5.283079 1.397698 1.320469 3.811005 3.981780 2.594203 1.480896 5.149006 0.000000 4.549736 2.455140 6.810018 7.057570 2.429872 2.741482 3.826032 4.762430 1.408141 6.227670 0.000000 4.017909 1.363152 7.083416 6.832790 2.788669 2.303118 4.210087 4.771742 2.448831 6.242607 1.424150 0.000000 3.744105 4.661763 2.806227 4.232917 2.229298 3.422971 1.094697 2.198258 2.961998 2.952270 4.335794 4.989516 0.000000 4.896278 3.970159 5.655220 6.635133 2.192202 3.446004 2.927127 4.256925 1.095784 5.513948 2.184833 3.450751 2.868096 0.000000 5.643974 3.424614 7.736303 8.121875 3.434655 3.834407 4.765025 5.796891 2.183644 7.245403 1.094438 2.180029 5.126299 2.536414 0.000000 4.871881 2.088169 8.151131 7.766113 3.884015 3.281884 5.301713 5.803662 3.445900 7.260241 2.195629 1.095540 6.082663 4.365560 2.519184 0.000000 4.913477 7.255692 1.017547 2.696869 5.420065 5.915723 4.001683 3.380043 6.572123 2.096844 7.827540 8.081559 3.771400 6.636047 8.751468 9.142412 0.000000 4.439651 6.269765 1.016453 3.337728 4.100343 4.923746 2.664937 2.639101 5.069644 2.124075 6.405376 6.874890 2.139490 4.993762 7.248337 7.965718 1.742345 0.000000 3.983885 6.737775 2.590471 1.041034 5.684684 5.563530 4.566567 3.318270 7.068042 1.989532 8.049261 7.866435 4.917735 7.493003 9.102081 8.806037 2.441267 3.599684 0.000000 C8H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.17069999999995 AuxInfo=1/0/N:11,9,12,7,5,8,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.2/rA:19SN2NN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s5;s3s4s8;s9;s2s11;s7;s9;s11;s12;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 2.1737101 0.5200673 0.4196618 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= 4095 NPrTT= 20775 LenC2= 3790 LenP2D= 13041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.20D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -870.424233338754 -870.385359956227 0.038873382528 -870.581231412260 -0.195871456033 -870.553698871787 0.027532540473 -870.642409100491 -0.088710228704 -870.650075711427 -0.007666610936 -870.651284232149 -0.001208520722 -870.651407578088 -0.000123345939 -870.651433158323 -0.000025580235 -870.651560403521 -0.000127245198 -870.651559029593 0.000001373928 -870.651560745278 -0.000001715686 -870.651560709774 0.000000035504 -870.651560755884 -0.000000046110 -870.651560759444 -0.000000003560 -870.651560759576 -0.000000000132 -870.651560759585 -0.000000000009 -870.651560759591 -0.000000000006 -870.651560760 18 8.673082683539e+02 -3.484163234980e+03 1.026985446530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090113. IVT= 81300 IEndB= 81300 NGot= 2818572288 MDV= 2766944208 LenX= 2766944208 LenY= 2766923603 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 6.06D+02 1.39D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 1.54D+02 3.17D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 1.37D+00 1.60D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 1.27D-03 3.62D-03. 50 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 3.03D-07 6.30D-05. 12 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 6.07D-11 9.23D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 5.81D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.573 10.514 127.013 -0.002 0.000 47.869 422.743 52.752 323.222 -0.004 -0.002 70.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT456.300S 2017-04-14T04:03:46.000+02:00 -88.11557 -14.02874 -14.00989 -13.97711 -9.99660 -9.96671 -9.95321 -9.94410 -9.93595 -9.93339 -9.92934 -9.92250 -7.71628 -5.73828 -5.73379 -5.72737 -0.88342 -0.87857 -0.80066 -0.78621 -0.74270 -0.68563 -0.67354 -0.61278 -0.56024 -0.55888 -0.51689 -0.49888 -0.48072 -0.45941 -0.43816 -0.42025 -0.39611 -0.38473 -0.36837 -0.36016 -0.35636 -0.34382 -0.31166 -0.30108 -0.28057 -0.23027 -0.21922 -0.21244 -0.21170 -0.20883 -0.09204 -0.05740 -0.02780 -0.00162 0.03324 0.04240 0.05143 0.07758 0.08800 0.10474 0.11601 0.12206 0.13220 0.14925 0.17478 0.19334 0.20693 0.21537 0.22103 0.24121 0.25213 0.26905 0.27481 0.28012 0.30550 0.31790 0.32007 0.33050 0.33907 0.34820 0.36516 0.37226 0.37397 0.39021 0.39234 0.39329 0.40974 0.41942 0.42431 0.43619 0.44445 0.46274 0.47022 0.47999 0.49404 0.49872 0.54368 0.56048 0.56765 0.58396 0.60933 0.62203 0.62254 0.64374 0.65002 0.68503 0.70731 0.71717 0.75921 0.78717 0.85260 0.86010 0.88829 0.92568 0.93314 0.94626 0.95333 0.97870 1.00456 1.04052 1.08307 1.10055 1.12899 1.13828 1.21208 1.30265 1.30762 1.38312 1.45453 1.46879 5.09678 5.13393 5.26609 7.51767 22.29392 22.44218 22.48403 22.56990 22.60315 22.62896 22.70404 22.75179 31.42958 31.52943 31.53497 191.79360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N N C C C C C C C C H H H H H H H 0.387248 0.057085 -0.650861 -0.358220 0.572004 -0.577632 -0.364440 -0.179856 -0.330058 0.163485 -0.162374 -0.368712 0.228241 0.247413 0.229939 0.244830 0.321901 0.318658 0.221349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N C C C C C C C C 0.387248 0.057085 -0.010301 -0.136871 0.572004 -0.577632 -0.136199 -0.179856 -0.082645 0.163485 0.067564 -0.123882 0.00000 -5.29220270e-01 2.50429163e+00 2.20538306e-04 2.09572656e+02 1.05143534e+01 1.27013178e+02 -2.40473702e-03 -4.63381417e-04 4.78690463e+01 -35.4847 0.0016 0.0021 0.0029 4.8581 9.1387 17.6126 93.9106 153.4628 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 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 -34.9148 93.8961 153.4626 183.6397 271.2314 315.6668 318.8804 340.3728 411.2365 433.7298 434.5418 468.2551 476.1269 544.3233 562.8132 616.9158 670.5087 676.4469 698.2334 757.2139 790.6573 808.2235 846.4331 847.2192 927.3492 977.0743 1000.5519 1031.9918 1048.1582 1072.3768 1092.7586 1123.4569 1201.7934 1238.2709 1308.2393 1343.1975 1370.3560 1391.7619 1437.4717 1509.4572 1554.8315 1580.0687 1593.9657 1631.8103 3133.4551 3141.3661 3144.5416 3169.5481 3332.8702 3544.1154 3688.2252 3.6758 5.4112 5.1450 5.3308 4.6583 5.4806 1.2452 6.4378 1.2648 3.2506 7.7236 3.4845 8.6965 3.5152 2.9725 4.7897 5.3204 4.5460 8.0017 3.2410 1.3536 1.2968 1.7488 6.3847 1.4175 1.3781 3.9536 2.5269 1.7347 1.9488 2.4414 1.4793 1.3875 1.9247 2.6616 6.0705 3.4177 2.8762 2.4437 6.2248 5.7488 6.6026 3.9118 1.3269 1.0877 1.0924 1.0946 1.0994 1.0769 1.0451 1.1038 0.0026 0.0281 0.0714 0.1059 0.2019 0.3218 0.0746 0.4394 0.1260 0.3603 0.8593 0.4501 1.1616 0.6136 0.5548 1.0740 1.4093 1.2256 2.2984 1.0949 0.4986 0.4991 0.7382 2.7001 0.7182 0.7751 2.3320 1.5856 1.1229 1.3204 1.7177 1.1001 1.1807 1.7388 2.6839 6.4529 3.7813 3.2824 2.9750 8.3564 8.1883 9.7121 5.8558 2.0817 6.2924 6.3515 6.3770 6.5072 7.0482 7.7346 8.8469 12.7374 1.2914 8.9820 6.5283 0.0578 3.6058 66.4134 14.9739 218.4725 5.7390 2.6156 11.3782 4.2501 26.5820 3.9041 2.3177 0.6613 3.3481 1.8745 20.9295 15.2933 66.4407 88.5723 5.4075 1.6341 1.2642 16.7784 2.4063 26.7566 54.9725 114.5221 5.7496 24.8275 5.2890 2.0161 19.3907 68.0169 36.2023 13.6252 86.9756 19.8442 19.4100 61.9998 169.6053 1.4200 12.7422 18.9711 29.5796 20.8863 22.9584 25.5594 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 0.26 0.00 0.00 -0.30 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.24 0.00 0.00 -0.19 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.20 0.00 0.00 0.77 0.00 0.00 -0.25 0.00 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 -0.22 0.00 0.00 0.18 0.00 0.00 0.10 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