Gaussian 09 GINC-KIMIK2035 CBGUSER 000208602 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.12669999999997 0 1 AuxInfo=1/0/N:9,8,10,7,6,4,5,2,3,1/CRV:1.3,4.3,5.2,10.1/rA:17S1OONNN2C3CC3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4;s4s6;s3s5;s8;s8;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23490.inp" -scrdir="/scratch/" chk=000208602.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 14 14 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 4 5 5 5 6 8 8 9 10 10 7 8 16 10 17 7 8 9 6 7 10 9 11 12 13 14 15 1.6528 1.4089 0.9908 1.4016 0.9977 1.406 1.4856 1.4321 1.3818 1.3994 1.4999 1.3374 1.1154 1.1127 1.0832 1.1154 1.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 7 7 8 6 6 7 5 1 1 4 2 2 2 4 4 11 4 4 6 3 3 3 5 5 14 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 16 17 8 9 9 7 10 10 9 4 5 5 4 11 12 11 12 12 6 13 13 5 14 15 14 15 15 111.648 111.7683 125.5681 106.9303 127.2029 111.4763 121.795 126.4658 106.7789 127.7868 127.3426 104.8698 109.1029 111.5895 104.1764 109.1305 110.0391 112.6815 109.8955 123.3614 126.7431 109.1692 104.8717 111.8168 109.5893 107.8712 113.4531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 8 8 9 9 7 7 7 9 9 9 7 7 8 8 7 10 6 6 10 10 6 6 6 7 7 7 5 5 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 6 7 7 7 7 10 10 10 10 10 10 9 9 4 11 12 5 14 15 1 5 1 5 2 11 12 2 11 12 6 13 6 13 9 9 1 4 1 4 3 14 15 3 14 15 4 13 -71.5616 49.1047 170.954 69.738 -172.9024 -49.5447 4.0929 -176.2225 178.1774 -2.138 90.3487 -31.812 -155.935 -82.5407 155.2987 31.1756 1.4802 -178.5468 175.4385 -4.5884 -1.2854 -175.7531 -178.1496 2.164 -3.9975 176.3161 112.4742 -1.8644 -125.8243 -61.1209 -175.4595 60.5806 -0.1448 179.8833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15455 LenC2= 2916 LenP2D= 10202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.01D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00455 0.01056 0.01089 0.01336 0.01662 0.01678 0.02421 0.04653 0.04754 0.06386 0.06565 0.07629 0.07725 0.11466 0.11632 0.14104 0.14200 0.14596 0.15882 0.16888 0.21044 0.22348 0.22584 0.23414 0.24589 0.25946 0.28646 0.30088 0.32049 0.32199 0.32296 0.32614 0.33177 0.34267 0.35621 0.38804 0.40675 0.43111 0.44655 0.45519 0.47265 0.49009 0.49888 0.56595 RFO step: Lambda=-3.82945577D-07. 1 2 3 0.00145201 0.00000181 0.00000000 0.00000187 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 3.25577 2.71589 1.88757 2.72036 1.88541 2.65203 2.80524 2.63523 2.67303 2.61599 2.79387 2.53064 2.09264 2.07814 2.05254 2.07489 2.09304 1.88100 1.88809 2.12697 1.88732 2.26704 1.97351 2.13302 2.17390 1.80295 2.22972 2.24717 1.80562 1.96041 1.95439 1.86605 1.86012 1.88583 1.93693 1.95477 2.16927 2.15914 1.96178 1.87537 1.95141 1.86089 1.86976 1.94348 -1.20313 0.88930 3.01431 1.19201 -3.04924 -0.91171 -0.00895 -3.11337 3.07338 -0.03104 1.15827 -0.98813 -3.07088 -1.90990 2.22688 0.14414 0.02049 -3.12018 3.09648 -0.04419 -0.02095 -3.08627 -3.07125 0.03265 -0.00801 3.09589 1.97194 -0.07860 -2.16107 -1.08443 -3.13497 1.06574 -0.00030 3.14038 0.00016 0.00011 0.00005 0.00000 0.00014 -0.00009 -0.00005 0.00009 0.00006 -0.00005 0.00006 0.00008 0.00001 0.00005 -0.00001 0.00004 0.00004 0.00011 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00006 -0.00006 -0.00001 -0.00009 0.00006 0.00004 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00006 0.00009 -0.00003 0.00000 -0.00007 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 -0.00003 0.00004 -0.00005 0.00001 0.00000 -0.00006 0.00000 -0.00001 -0.00002 0.00002 0.00004 0.00035 -0.00011 0.00022 0.00012 0.00007 -0.00038 -0.00002 0.00032 -0.00015 -0.00015 0.00004 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00007 0.00002 -0.00012 -0.00002 0.00009 0.00006 -0.00004 0.00000 -0.00017 -0.00015 0.00017 0.00000 -0.00017 -0.00011 -0.00010 0.00013 0.00018 0.00008 0.00011 0.00013 -0.00024 -0.00002 -0.00010 -0.00001 0.00013 0.00004 -0.00002 -0.00176 -0.00179 -0.00182 -0.00054 -0.00047 -0.00057 0.00083 0.00019 0.00012 -0.00053 0.00146 0.00161 0.00135 0.00235 0.00251 0.00224 0.00063 0.00003 -0.00018 -0.00077 0.00008 -0.00035 -0.00036 0.00029 0.00007 0.00072 -0.00049 -0.00043 -0.00048 -0.00096 -0.00090 -0.00096 -0.00043 0.00016 0.00046 -0.00007 0.00021 -0.00016 0.00012 -0.00024 0.00020 0.00012 -0.00013 0.00000 0.00024 0.00016 0.00003 0.00012 -0.00001 0.00004 0.00009 0.00037 -0.00007 -0.00001 0.00011 -0.00006 -0.00015 0.00046 -0.00028 0.00022 -0.00013 0.00004 0.00012 0.00004 0.00015 0.00024 -0.00012 -0.00014 -0.00018 -0.00029 0.00031 -0.00002 0.00011 -0.00054 0.00031 0.00010 0.00006 -0.00003 0.00110 0.00107 0.00110 0.00086 0.00070 0.00049 0.00028 -0.00056 0.00091 0.00007 -0.00198 -0.00210 -0.00175 -0.00276 -0.00289 -0.00254 -0.00007 -0.00007 0.00063 0.00063 0.00001 -0.00031 -0.00090 -0.00005 -0.00054 0.00031 -0.00172 -0.00118 -0.00123 -0.00209 -0.00155 -0.00159 0.00004 0.00004 0.00050 0.00028 0.00010 0.00006 0.00024 -0.00017 -0.00018 0.00010 0.00019 -0.00015 0.00009 0.00019 0.00001 0.00013 -0.00001 0.00008 0.00011 0.00045 -0.00005 -0.00013 0.00009 0.00004 -0.00009 0.00042 -0.00028 0.00004 -0.00028 0.00021 0.00012 -0.00013 0.00004 0.00013 0.00000 0.00004 -0.00009 -0.00018 0.00044 -0.00026 0.00008 -0.00065 0.00030 0.00022 0.00010 -0.00006 -0.00067 -0.00073 -0.00073 0.00032 0.00023 -0.00009 0.00112 -0.00037 0.00103 -0.00046 -0.00052 -0.00049 -0.00041 -0.00041 -0.00038 -0.00030 0.00056 -0.00004 0.00045 -0.00014 0.00009 -0.00065 -0.00126 0.00024 -0.00046 0.00103 -0.00221 -0.00161 -0.00171 -0.00305 -0.00245 -0.00255 -0.00039 0.00020 3.25627 2.71617 1.88767 2.72041 1.88565 2.65187 2.80506 2.63533 2.67322 2.61584 2.79395 2.53084 2.09265 2.07828 2.05252 2.07497 2.09315 1.88144 1.88804 2.12684 1.88741 2.26708 1.97342 2.13344 2.17362 1.80299 2.22944 2.24738 1.80574 1.96028 1.95443 1.86619 1.86012 1.88587 1.93684 1.95459 2.16971 2.15888 1.96186 1.87472 1.95171 1.86112 1.86986 1.94342 -1.20380 0.88857 3.01359 1.19233 -3.04901 -0.91180 -0.00784 -3.11374 3.07441 -0.03150 1.15775 -0.98863 -3.07129 -1.91031 2.22650 0.14384 0.02105 -3.12021 3.09693 -0.04433 -0.02086 -3.08692 -3.07251 0.03289 -0.00848 3.09692 1.96973 -0.08021 -2.16278 -1.08748 -3.13742 1.06319 -0.00068 3.14058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000049 0.004837 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.127984e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 4 5 5 5 6 8 8 9 10 10 7 8 16 10 17 7 8 9 6 7 10 9 11 12 13 14 15 1.7229 1.4372 0.9989 1.4396 0.9977 1.4034 1.4845 1.3945 1.4145 1.3843 1.4785 1.3392 1.1074 1.0997 1.0862 1.098 1.1076 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 7 7 8 6 6 7 5 1 1 4 2 2 2 4 4 11 4 4 6 3 3 3 5 5 14 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 16 17 8 9 9 7 10 10 9 4 5 5 4 11 12 11 12 12 6 13 13 5 14 15 14 15 15 107.7732 108.1797 121.8667 108.1355 129.892 113.0738 122.2132 124.5554 103.3011 127.7534 128.7535 103.4541 112.323 111.9783 106.917 106.5768 108.05 110.9782 112.0001 124.2901 123.7098 112.4016 107.4505 111.8075 106.6214 107.1293 111.3532 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 16 17 17 17 8 8 9 9 7 7 7 9 9 9 7 7 8 8 7 10 6 6 10 10 6 6 6 7 7 7 5 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 8 8 8 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 6 7 7 7 7 10 10 10 10 10 10 9 4 11 12 5 14 15 1 5 1 5 2 11 12 2 11 12 6 13 6 13 9 9 1 4 1 4 3 14 15 3 14 15 4 -68.9344 50.9529 172.7074 68.2974 -174.7087 -52.2371 -0.5129 -178.3829 176.0917 -1.7783 66.3641 -56.6158 -175.9484 -109.4291 127.5911 8.2585 1.174 -178.7729 177.4151 -2.5318 -1.2001 -176.8303 -175.9697 1.8707 -0.4592 177.3813 112.984 -4.5035 -123.8201 -62.1334 -179.6208 61.0626 -0.0169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12669999999997 AuxInfo=1/0/N:9,8,10,7,6,4,5,2,3,1/CRV:1.3,4.3,5.2,10.1/rA:17S1OONNN2C3CC3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4;s4s6;s3s5;s8;s8;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.842129 0.000000 3.361653 5.728876 0.000000 2.748852 2.358363 4.234991 0.000000 2.737845 4.307189 2.365388 2.223758 0.000000 3.900368 4.302737 3.398146 2.267852 1.381802 0.000000 1.652751 3.277419 3.061839 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1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74100 1.22742 0.97678 1.00968 1.05887 0.84752 1.80749 1.78923 1.80101 0.21000 0.21351 0.21160 0.80815 0.56954 0.71631 0.92402 0.25762 0.82131 1.13230 0.85954 0.94607 0.88212 1.26410 1.21155 0.98895 0.48946 0.41393 0.21511 1.13229 0.85955 0.94450 0.88666 1.28199 1.10132 1.08311 0.50418 0.29395 0.32259 1.15929 0.83099 0.83602 0.69053 0.97832 0.96155 1.12482 0.08491 0.04486 0.42449 1.15932 0.83090 0.84075 0.70023 0.99080 0.90279 1.14801 0.10893 0.02334 0.40659 1.15999 0.83011 0.90796 0.79749 1.01347 0.93430 0.89768 0.09592 0.10013 0.28398 1.17441 0.81428 0.78167 0.42337 0.80339 0.94663 0.81916 0.14647 -0.00957 0.24808 1.17444 0.81437 0.75796 0.60759 0.78219 1.00350 0.78214 0.10272 0.23352 0.04900 1.17441 0.81428 0.78322 0.42047 0.87531 0.85729 0.83687 0.07781 0.11042 0.21599 1.17446 0.81434 0.76112 0.59911 0.77195 0.96960 0.81953 0.09578 0.21419 0.06640 0.50333 0.25113 0.51015 0.25752 0.50651 0.21625 0.50475 0.24111 0.50878 0.25695 0.47978 0.15022 0.47037 0.16251 -1.6388 -0.7822 1.7260 2.5053 -65.5604 -69.1662 -66.9859 2.4680 0.5386 -4.1500 1.6771 -1.9287 0.2516 2.4680 0.5386 -4.1500 8.0879 -46.2863 -18.4390 -9.1462 -7.4308 28.7367 -6.5995 -5.5778 -10.4637 7.0299 -1392.7775 -691.0506 -186.9662 -49.9221 -7.6537 16.8236 16.4988 12.6368 19.9240 -296.9734 -261.6193 -145.4776 -10.6153 -14.6689 -12.0098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12669999999997 AuxInfo=1/0/N:9,8,10,7,6,4,5,2,3,1/CRV:1.3,4.3,5.2,10.1/rA:17S1OONNN2C3CC3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4;s4s6;s3s5;s8;s8;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.367339 0.000000 3.388477 5.613713 0.000000 2.810444 2.426901 4.268384 0.000000 2.805451 4.257084 2.424934 2.188583 0.000000 4.011265 4.502491 3.490267 2.266522 1.414505 0.000000 1.722878 3.097970 3.092154 1.403396 1.384321 2.334956 0.000000 3.243578 1.437187 5.483603 1.484467 3.618214 3.711706 2.524459 0.000000 3.947069 3.523143 4.398806 1.394505 2.160043 1.339159 2.265498 2.608365 0.000000 3.303791 5.492006 1.439551 3.628418 1.478450 2.533030 2.534540 4.996537 3.580812 0.000000 3.085008 2.117321 5.810422 2.089955 3.967259 4.273025 2.759202 1.107375 3.304302 5.238615 0.000000 4.323733 2.048087 6.307525 2.103482 4.276972 4.015893 3.403674 1.099707 2.723934 5.730327 1.818681 0.000000 4.940853 3.888782 5.399280 2.197961 3.215569 2.141862 3.308559 2.968662 1.086156 4.587683 3.745256 2.656028 0.000000 4.370723 6.259184 2.055690 4.236890 2.078477 2.552186 3.383830 5.690019 3.825509 1.097983 6.017668 6.284614 4.692623 0.000000 3.227660 5.888423 2.117474 4.023301 2.092168 3.241858 2.821303 5.286575 4.166250 1.107590 5.297833 6.082176 5.192409 1.821520 0.000000 2.658750 0.998857 5.163626 2.677464 4.135165 4.685761 2.871815 1.984848 3.926497 5.188627 2.319319 2.872148 4.504229 6.070798 5.499288 0.000000 2.683564 5.203549 0.997717 4.172266 2.676655 3.935840 2.880716 5.199148 4.613845 1.990972 5.421691 6.131524 5.658695 2.880944 2.331874 4.609326 0.000000 1.6726224 0.9445795 0.6699909 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15455 LenC2= 2923 LenP2D= 10205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.27D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -868.578650727656 -868.535658580729 0.042992146927 -868.689696294345 -0.154037713616 -868.680172229760 0.009524064584 -868.702670015892 -0.022497786132 -868.703660437359 -0.000990421467 -868.703668110873 -0.000007673514 -868.703693504776 -0.000025393903 -868.703695319932 -0.000001815155 -868.703666547203 0.000028772729 -868.703666637192 -0.000000089989 -868.703666681550 -0.000000044358 -868.703666735290 -0.000000053740 -868.703666747993 -0.000000012703 -868.703666748881 -0.000000000888 -868.703666748932 -0.000000000051 -868.703666748947 -0.000000000015 -868.703666748942 0.000000000004 -868.703666749 18 8.658512388020e+02 -3.310599316358e+03 9.444882088208e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29184610. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.44768733e-01 -3.07757916e-01 6.79049069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 0.001248382 0.043829550 -0.005852567 -0.013682791 0.000661062 -0.027632319 0.009821813 0.013920862 -0.026371740 0.008396771 -0.021947387 0.011237371 -0.008417296 -0.000323585 0.005856936 -0.002905785 -0.028587237 0.001338261 0.002764625 -0.023519128 0.006163468 0.006763240 -0.001451519 0.008995826 0.002638001 0.027190075 0.000044104 -0.007429488 -0.004256927 0.007005557 0.005046756 -0.007072682 0.003556377 0.008650910 0.006041931 0.002209954 0.001374621 -0.002802397 -0.000101542 -0.011880617 0.005685626 0.007548865 -0.001806372 -0.005597765 0.000947260 -0.000146500 0.000626853 0.001498797 -0.000436270 -0.002397333 0.003555391 0.043829550 0.012209360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -868.715668260520 -868.715733907823 -0.000065647303 -868.715729767637 0.000004140186 -868.715735235053 -0.000005467416 -868.715672143707 0.000063091347 -868.715672045549 0.000000098157 -868.715672177923 -0.000000132374 -868.715672273610 -0.000000095687 -868.715672295803 -0.000000022193 -868.715672296278 -0.000000000475 -868.715672296298 -0.000000000020 -868.715672296305 -0.000000000007 -868.715672296 12 8.657039130096e+02 -3.309673045097e+03 9.439408301287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29184617. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 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 -88.061219 -18.785809 -18.777627 -14.103659 -14.097201 -14.071250 -10.029694 -10.018367 -10.005562 -10.004319 -7.662637 -5.687098 -5.677114 -5.674551 -1.033856 -0.969402 -0.955195 -0.887110 -0.819698 -0.715985 -0.671517 -0.653381 -0.610158 -0.563408 -0.523874 -0.489946 -0.487733 -0.467788 -0.453511 -0.427793 -0.417963 -0.400302 -0.364743 -0.336800 -0.317913 -0.296291 -0.294545 -0.285617 -0.257275 -0.250496 -0.213136 -0.206977 -0.066104 -0.060000 0.029105 0.035699 0.052061 0.057512 0.079117 0.084726 0.093305 0.106570 0.111466 0.127577 0.146375 0.161592 0.169541 0.176678 0.213217 0.223392 0.236585 0.250663 0.257837 0.280149 0.285338 0.291209 0.324683 0.333703 0.342847 0.345667 0.367773 0.402830 0.443379 0.483703 0.504061 0.520056 0.533516 0.559715 0.579018 0.598606 0.610522 0.619999 0.643050 0.649634 0.691245 0.746844 0.772728 0.793539 0.806874 0.813902 0.838953 0.851082 0.856263 0.926680 0.939351 0.964880 1.012241 1.021228 1.038529 1.063755 1.093665 1.102650 1.199466 1.274990 1.318064 1.421095 1.603446 1.611997 5.138471 5.176541 5.205587 7.404719 22.362533 22.412471 22.449787 22.461016 31.394276 31.412304 31.453503 41.454815 41.461311 191.646253 121.096248 29.118291 29.118412 22.044619 22.044308 22.048346 15.957715 15.960980 15.960603 15.954560 18.392074 17.450161 17.466355 17.468553 1.848034 2.424017 2.498942 2.279446 2.097050 1.862876 2.033837 1.920971 1.628147 1.919695 1.659731 1.337582 1.709910 1.461819 1.461384 1.454268 1.511394 1.501921 2.126374 1.952276 1.850463 1.831904 2.047095 1.947561 2.314964 2.316018 1.886550 1.886503 2.085626 1.971733 2.536613 1.800872 1.906718 1.786019 2.081486 1.561281 1.763219 1.700064 1.726492 1.726614 1.515483 1.690554 1.898730 1.600095 1.775629 1.343838 2.015527 1.775832 1.931680 1.315509 2.002931 1.454551 1.743835 2.099797 1.746347 2.428644 2.363930 2.384184 3.305646 2.550313 2.303963 2.503752 2.320163 2.255378 2.586232 2.372496 2.390125 2.421011 2.469306 2.692338 2.805487 2.646720 2.763905 2.566332 2.586499 2.710968 2.727692 2.914856 2.792974 2.811116 2.606218 2.698677 3.005117 2.638921 2.709830 2.722703 2.733724 2.918257 2.875492 4.013990 3.998249 3.794080 4.739600 4.760424 13.851572 13.919933 13.844376 29.737693 57.392704 57.401287 57.395156 57.392061 80.094084 80.076847 80.048270 105.853164 105.852987 495.160618 8.657039130096D+02 PT722.400S Thu Nov 9 22:43:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N N C C C C H H H H H H H 0.008940 -0.403139 -0.410129 -0.135770 -0.111653 -0.021022 -0.147892 -0.307438 -0.166056 -0.286499 0.245543 0.232325 0.277246 0.254147 0.234271 0.370005 0.367123 0.00000 -14.07125 -10.02969 -10.01837 -10.00556 -10.00432 -7.66264 -5.68710 -5.67711 -5.67455 -1.03386 -0.96940 -0.95519 -0.88711 -0.81970 -0.71599 -0.67152 -0.65338 -0.61016 -0.56341 -0.52387 -0.48995 -0.48773 -0.46779 -0.45351 -0.42779 -0.41796 -0.40030 -0.36474 -0.33680 -0.31791 -0.29629 -0.29455 -0.28562 -0.25728 -0.25050 -0.21314 -0.20698 -0.06610 -0.06000 0.02910 0.03570 0.05206 0.05751 0.07912 0.08473 0.09331 0.10657 0.11147 0.12758 0.14638 0.16159 0.16954 0.17668 0.21322 0.22339 0.23658 0.25066 0.25784 0.28015 0.28534 0.29121 0.32468 0.33370 0.34285 0.34567 0.36777 0.40283 0.44338 0.48370 0.50406 0.52006 0.53352 0.55971 0.57902 0.59861 0.61052 0.62000 0.64305 0.64963 0.69125 0.74684 0.77273 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74104 1.22737 0.97752 1.00915 1.06494 0.86193 1.80714 1.78753 1.80099 0.21021 0.21378 0.21172 0.80062 0.54697 0.71377 0.93670 0.30409 0.82314 1.13236 0.85947 0.94900 0.90310 1.25237 1.14827 1.03948 0.48489 0.33899 0.30067 1.13236 0.85947 0.94915 0.90384 1.25593 1.12937 1.05378 0.49023 0.32500 0.31657 1.15926 0.83099 0.83887 0.67271 0.99162 0.97319 1.11597 0.09003 0.03067 0.40292 1.15933 0.83089 0.84100 0.70473 0.99962 0.90721 1.13380 0.10178 0.04722 0.39816 1.16012 0.82997 0.91781 0.81529 1.00995 0.89055 0.90846 0.10494 0.09217 0.28416 1.17447 0.81428 0.77640 0.44399 0.79719 0.92425 0.81307 0.12893 -0.00996 0.22926 1.17444 0.81435 0.75581 0.60797 0.78511 0.97819 0.80488 0.10054 0.21288 0.06635 1.17437 0.81427 0.78489 0.40754 0.88081 0.87457 0.83175 0.08781 0.12081 0.20621 1.17443 0.81434 0.75784 0.60474 0.78122 0.98577 0.80434 0.10195 0.21376 0.06076 0.50877 0.24352 0.51571 0.25610 0.50602 0.21360 0.51240 0.23281 0.51021 0.25173 0.47057 0.16252 0.47302 0.16218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N N C C C C H H H H H H H -0.038593 -0.408596 -0.415697 -0.106226 -0.123736 -0.013403 -0.091872 -0.300537 -0.183030 -0.299151 0.247709 0.228194 0.280376 0.254795 0.238061 0.366908 0.364800 0.00000 -6.61948199e-01 -5.14786505e-01 1.15868770e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6825 -1.3085 2.9451 3.6354 -67.8897 -67.3172 -68.8789 5.0883 -1.3482 -2.8617 0.1389 0.7114 -0.8503 5.0883 -1.3482 -2.8617 2.9492 -43.9912 0.8511 -11.9182 -14.6410 37.9314 0.0700 -5.4748 -5.4867 4.4800 -1365.1806 -687.6959 -210.7115 3.0009 -6.4375 36.4699 59.5448 -1.8035 70.2563 -291.0104 -272.3935 -144.6275 14.6794 -11.4926 1.4185 0 -868.7156723 7.422E-9 8.203E-5 0.1032795,0.5289192,-0.6321987,3.7830423,-1.0023891,-2.1275684 C01 [X(C4H7N3O2S1)] -0.6619482 -0.5147865 1.1586877 @ -0.000050560 0.000173412 0.000024757 0.000036692 -0.000003676 -0.000052718 0.000093776 -0.000183812 0.000014489 0.000028914 0.000213633 0.000046111 -0.000065605 -0.000001494 0.000011879 0.000040242 -0.000040695 0.000037612 0.000055106 -0.000276151 -0.000121359 0.000059322 -0.000020632 0.000100927 -0.000153236 -0.000107022 -0.000052186 -0.000045623 0.000128929 0.000012195 -0.000000980 -0.000000083 0.000014846 -0.000033767 -0.000037440 0.000028461 0.000050585 -0.000022172 0.000015784 0.000056905 -0.000012214 -0.000034603 0.000010191 0.000014838 0.000044547 -0.000011040 0.000054293 -0.000054273 -0.000070920 0.000120284 -0.000036469 154.12669999999997 AuxInfo=1/0/N:9,8,10,7,6,4,5,2,3,1/CRV:1.3,4.3,5.2,10.1/rA:17S1OONNN2C3CC3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4;s4s6;s3s5;s8;s8;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000208602 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H7N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.12669999999997 0 1 AuxInfo=1/0/N:9,8,10,7,6,4,5,2,3,1/CRV:1.3,4.3,5.2,10.1/rA:17S1OONNN2C3CC3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4;s4s6;s3s5;s8;s8;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24059.inp" -scrdir="/scratch/" chk=000208602-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 14 14 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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| 0.000249 0.000085 0.014519 0.004629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.421995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.3126136803 122 280 122 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12669999999997 AuxInfo=1/0/N:9,8,10,7,6,4,5,2,3,1/CRV:1.3,4.3,5.2,10.1/rA:17S1OONNN2C3CC3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4;s4s6;s3s5;s8;s8;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.367338 0.000000 3.388477 5.613713 0.000000 2.810444 2.426901 4.268384 0.000000 2.805452 4.257084 2.424934 2.188583 0.000000 4.011265 4.502491 3.490266 2.266522 1.414505 0.000000 1.722878 3.097970 3.092154 1.403397 1.384322 2.334956 0.000000 3.243577 1.437188 5.483603 1.484467 3.618214 3.711706 2.524459 0.000000 3.947070 3.523143 4.398806 1.394505 2.160044 1.339159 2.265499 2.608365 0.000000 3.303791 5.492005 1.439551 3.628418 1.478450 2.533030 2.534540 4.996537 3.580813 0.000000 3.085008 2.117321 5.810423 2.089956 3.967259 4.273025 2.759202 1.107375 3.304302 5.238616 0.000000 4.323733 2.048087 6.307525 2.103482 4.276972 4.015893 3.403674 1.099707 2.723933 5.730326 1.818682 0.000000 4.940853 3.888782 5.399280 2.197961 3.215569 2.141863 3.308559 2.968662 1.086155 4.587684 3.745256 2.656027 0.000000 4.370723 6.259184 2.055690 4.236890 2.078476 2.552186 3.383830 5.690019 3.825510 1.097983 6.017668 6.284614 4.692623 0.000000 3.227660 5.888423 2.117473 4.023302 2.092168 3.241858 2.821303 5.286575 4.166251 1.107590 5.297834 6.082176 5.192409 1.821521 0.000000 2.658750 0.998857 5.163626 2.677464 4.135165 4.685761 2.871814 1.984848 3.926497 5.188626 2.319319 2.872149 4.504229 6.070798 5.499288 0.000000 2.683564 5.203549 0.997717 4.172267 2.676656 3.935840 2.880716 5.199148 4.613845 1.990972 5.421691 6.131524 5.658695 2.880944 2.331873 4.609326 0.000000 C4H7N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12669999999997 AuxInfo=1/0/N:9,8,10,7,6,4,5,2,3,1/CRV:1.3,4.3,5.2,10.1/rA:17S1OONNN2C3CC3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4;s4s6;s3s5;s8;s8;s9;s10;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; 1.6726222 0.9445795 0.6699908 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= 3081 NPrTT= 15455 LenC2= 2923 LenP2D= 10205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.27D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -868.590041264099 -868.526546846040 0.063494418059 -868.700906660333 -0.174359814292 -868.690473475008 0.010433185324 -868.714792940351 -0.024319465342 -868.715657938427 -0.000864998076 -868.715679132814 -0.000021194387 -868.715716182475 -0.000037049661 -868.715718206995 -0.000002024521 -868.715657842231 0.000060364765 -868.715657820481 0.000000021749 -868.715657914864 -0.000000094383 -868.715657998799 -0.000000083935 -868.715658016304 -0.000000017505 -868.715658016919 -0.000000000615 -868.715658016960 -0.000000000041 -868.715658016971 -0.000000000011 -868.715658017 17 8.657039374561e+02 -3.309673136484e+03 9.439409273308e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29184817. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29174456. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.22D-15 1.85D-09 XBig12= 2.44D+02 1.01D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.22D-15 1.85D-09 XBig12= 9.17D+01 2.55D+00. 51 vectors produced by pass 2 Test12= 6.22D-15 1.85D-09 XBig12= 9.16D-01 1.17D-01. 51 vectors produced by pass 3 Test12= 6.22D-15 1.85D-09 XBig12= 5.87D-04 3.13D-03. 39 vectors produced by pass 4 Test12= 6.22D-15 1.85D-09 XBig12= 1.37D-07 3.42D-05. 6 vectors produced by pass 5 Test12= 6.22D-15 1.85D-09 XBig12= 9.77D-12 3.31D-07. 2 vectors produced by pass 6 Test12= 6.22D-15 1.85D-09 XBig12= 1.48D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 251 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.468 -0.754 106.414 -0.235 2.032 49.956 167.460 7.361 234.935 0.338 8.498 80.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT426.100S Thu Nov 9 22:45:20 2017 -88.06121 -18.78581 -18.77763 -14.10366 -14.09720 -14.07125 -10.02969 -10.01837 -10.00556 -10.00432 -7.66263 -5.68709 -5.67711 -5.67454 -1.03386 -0.96940 -0.95520 -0.88711 -0.81970 -0.71598 -0.67151 -0.65338 -0.61016 -0.56341 -0.52387 -0.48995 -0.48773 -0.46779 -0.45351 -0.42779 -0.41796 -0.40030 -0.36474 -0.33680 -0.31791 -0.29629 -0.29454 -0.28562 -0.25728 -0.25050 -0.21313 -0.20697 -0.06610 -0.06000 0.02911 0.03570 0.05207 0.05751 0.07912 0.08472 0.09331 0.10657 0.11146 0.12759 0.14637 0.16159 0.16953 0.17667 0.21319 0.22340 0.23660 0.25065 0.25784 0.28015 0.28534 0.29121 0.32467 0.33369 0.34286 0.34569 0.36778 0.40284 0.44338 0.48372 0.50407 0.52008 0.53352 0.55972 0.57903 0.59860 0.61053 0.62001 0.64304 0.64964 0.69124 0.74684 0.77272 0.79354 0.80688 0.81391 0.83896 0.85108 0.85626 0.92668 0.93933 0.96487 1.01224 1.02123 1.03852 1.06375 1.09366 1.10265 1.19947 1.27498 1.31807 1.42110 1.60345 1.61200 5.13848 5.17657 5.20558 7.40473 22.36254 22.41247 22.44979 22.46102 31.39428 31.41230 31.45351 41.45481 41.46131 191.64626 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N N C C C C H H H H H H H -0.038598 -0.408600 -0.415697 -0.106204 -0.123720 -0.013402 -0.091876 -0.300558 -0.183026 -0.299180 0.247711 0.228197 0.280375 0.254803 0.238067 0.366909 0.364800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N N N C C C C -0.038598 -0.041691 -0.050897 -0.106204 -0.123720 -0.013402 -0.091876 0.175350 0.097348 0.193690 0.00000 -6.60025141e-01 8.37389389e-01 -9.53332600e-01 9.74678782e+01 -7.53966043e-01 1.06413875e+02 -2.35406815e-01 2.03204843e+00 4.99555908e+01 -13.6845 -8.1635 -5.3124 0.0011 0.0014 0.0017 68.2124 74.2385 89.4980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.2119 74.1792 89.4456 167.0160 197.4183 218.8393 244.1326 365.6847 430.0398 456.9645 528.8741 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