Gaussian 09 GINC-KIMIK2073 CBGUSER 000219408 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.17069999999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;;s1s2s5;s5;s5;s7;s8;s9s10;s1s3s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14714.inp" -scrdir="/scratch/" chk=000219408.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219408 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 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 6 12 3 6 12 12 18 19 6 7 8 9 13 10 14 11 15 11 16 17 1.7954 1.7879 1.3412 1.3205 1.3563 1.3598 1.003 1.01 1.453 1.4071 1.4056 1.3963 1.0918 1.3968 1.0893 1.3987 1.0894 1.3989 1.0892 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 12 12 18 6 6 7 1 1 2 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 3 1 2 3 4 4 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 12 6 12 18 19 19 7 8 8 2 5 5 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 3 4 4 87.2613 116.2089 113.8054 121.7655 119.9363 118.2932 119.3631 120.7175 119.9193 111.336 120.038 128.6143 119.8399 119.7213 120.4369 119.7347 120.5856 119.6752 120.2016 119.7685 120.0298 120.3141 119.7516 119.934 119.9877 120.007 120.0049 111.3873 122.3909 126.2217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 3 3 2 2 18 18 19 19 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 14 14 7 7 15 15 8 8 16 16 1 1 1 1 2 2 2 3 3 4 4 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 10 10 10 10 6 6 12 12 3 6 6 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 5 3 4 12 1 5 1 4 1 3 1 3 1 2 1 2 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 0.3161 179.1794 -0.2825 179.8547 0.0631 -0.2867 -179.0272 0.1929 -179.9507 -0.4152 179.7431 -179.5854 0.5729 -141.8028 36.8421 38.3094 -143.0458 179.6341 -0.8467 -0.4771 179.0421 -179.5535 1.2231 0.5592 -178.6641 0.0479 179.9299 -179.4678 0.4141 -0.2135 -179.9934 179.0169 -0.7629 0.2989 -179.9166 -179.5828 0.2018 -0.2157 179.9997 179.5637 -0.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 114 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= 3769 LenP2D= 12970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.01D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.01490 0.01818 0.01844 0.02019 0.02059 0.02074 0.02102 0.02104 0.02114 0.02117 0.02124 0.02124 0.02221 0.02305 0.04091 0.15078 0.15815 0.16000 0.16000 0.16002 0.16005 0.16023 0.17058 0.21989 0.22006 0.23562 0.24606 0.25068 0.25343 0.25560 0.26723 0.31147 0.34624 0.34882 0.34898 0.34927 0.35052 0.38392 0.41269 0.41619 0.42114 0.44977 0.45772 0.45923 0.46042 0.47042 0.50488 0.52558 0.55522 0.60721 RFO step: Lambda=-7.29941577D-07. 1 2 3 0.00161377 0.00000290 0.00000000 0.00000392 0.00000360 0.00000360 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 3.53895 3.46074 2.63554 2.51106 2.53940 2.59160 1.91748 1.92416 2.76776 2.69414 2.68616 2.66004 2.06788 2.66556 2.07257 2.67654 2.07030 2.67200 2.07004 2.07012 1.46909 2.01730 1.96330 2.13560 2.05555 2.09202 2.07744 2.12894 2.07681 1.96553 2.12911 2.18855 2.09876 2.06924 2.11519 2.10242 2.09483 2.08594 2.10245 2.08706 2.09367 2.09914 2.08853 2.09552 2.08680 2.09853 2.09786 2.00956 2.12575 2.14787 0.00024 -3.13939 -0.00077 3.13949 -0.00093 0.00032 3.13987 0.00112 -3.13912 0.00801 -3.13502 -3.13991 0.00025 3.13328 -0.00609 -0.00771 3.13610 -3.14114 0.00030 -0.00013 3.14131 3.14105 -0.00067 0.00005 3.14152 0.00009 3.14141 -3.14135 -0.00002 0.00006 -3.14134 -3.14141 0.00038 0.00002 3.14145 -3.14129 0.00013 -0.00010 -3.14153 3.14130 -0.00013 -0.00001 0.00018 -0.00013 0.00037 -0.00002 0.00004 0.00002 0.00005 0.00001 0.00005 0.00009 0.00005 0.00000 0.00001 0.00002 0.00004 0.00002 0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00007 -0.00014 0.00008 0.00005 -0.00004 -0.00001 -0.00004 0.00017 -0.00013 -0.00001 0.00000 0.00001 0.00001 -0.00006 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00017 -0.00019 -0.00001 -0.00001 0.00002 0.00004 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00019 -0.00075 0.00048 0.00014 -0.00004 0.00008 0.00004 -0.00012 -0.00005 0.00015 0.00016 0.00001 0.00004 0.00006 0.00007 0.00001 0.00011 0.00003 0.00004 -0.00011 -0.00005 0.00008 0.00031 -0.00050 0.00019 -0.00017 0.00010 0.00007 0.00007 0.00059 -0.00067 -0.00003 0.00002 0.00001 -0.00004 -0.00015 0.00019 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00006 0.00074 -0.00069 -0.00063 -0.00029 0.00054 -0.00001 -0.00020 0.00062 0.00027 -0.00034 0.00022 -0.00068 -0.00127 0.00010 -0.00049 0.00140 0.00178 0.00167 0.00205 0.00024 0.00042 -0.00002 0.00016 -0.00026 -0.00002 0.00001 0.00025 0.00006 0.00018 -0.00013 -0.00001 -0.00003 0.00006 -0.00027 -0.00018 -0.00009 0.00003 -0.00020 -0.00009 0.00007 -0.00004 -0.00003 -0.00014 -0.00004 0.00034 -0.00007 0.00042 0.00004 0.00014 -0.00005 0.00007 0.00011 0.00016 0.00008 0.00000 -0.00005 -0.00004 0.00002 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00028 -0.00001 0.00036 0.00034 -0.00069 0.00036 0.00045 -0.00035 -0.00010 -0.00022 0.00034 -0.00011 -0.00002 -0.00004 0.00006 0.00009 -0.00030 0.00021 0.00006 -0.00005 -0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00003 -0.00003 -0.00041 0.00051 -0.00009 0.00035 -0.00045 0.00023 0.00233 0.00104 -0.00086 -0.00002 -0.00074 -0.00286 -0.00247 -0.00021 -0.00142 0.00084 -0.00036 -0.00126 -0.00086 -0.00176 -0.00010 -0.00042 0.00038 0.00006 0.00029 0.00008 -0.00021 -0.00042 -0.00035 -0.00030 -0.00002 0.00002 0.00001 -0.00009 0.00021 0.00012 0.00015 0.00005 0.00010 0.00000 0.00002 0.00012 0.00012 0.00022 -0.00041 0.00054 -0.00083 0.00090 0.00017 0.00010 0.00003 0.00011 -0.00002 0.00011 0.00023 0.00016 -0.00004 0.00001 0.00008 0.00006 0.00004 0.00014 0.00005 0.00005 0.00019 -0.00005 0.00046 0.00065 -0.00119 0.00055 0.00028 -0.00025 -0.00003 -0.00014 0.00092 -0.00078 -0.00005 -0.00003 0.00007 0.00005 -0.00046 0.00040 0.00005 -0.00009 0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00006 -0.00006 -0.00046 0.00124 -0.00079 -0.00028 -0.00074 0.00077 0.00232 0.00084 -0.00024 0.00025 -0.00107 -0.00264 -0.00316 -0.00148 -0.00132 0.00035 0.00104 0.00052 0.00081 0.00029 0.00014 0.00000 0.00036 0.00023 0.00003 0.00006 -0.00021 -0.00017 -0.00029 -0.00013 -0.00015 0.00001 -0.00002 -0.00002 -0.00006 -0.00006 0.00006 0.00007 -0.00011 -0.00009 0.00010 0.00008 0.00010 0.00008 3.53854 3.46128 2.63472 2.51196 2.53957 2.59170 1.91751 1.92427 2.76775 2.69425 2.68639 2.66020 2.06784 2.66557 2.07265 2.67660 2.07034 2.67214 2.07009 2.07017 1.46927 2.01725 1.96376 2.13624 2.05436 2.09257 2.07772 2.12869 2.07677 1.96539 2.13004 2.18776 2.09871 2.06921 2.11526 2.10247 2.09438 2.08634 2.10251 2.08697 2.09371 2.09911 2.08856 2.09552 2.08680 2.09858 2.09780 2.00911 2.12699 2.14709 -0.00004 -3.14014 -0.00001 -3.14137 -0.00009 0.00009 3.14012 0.00005 3.14142 0.00485 -3.13649 -3.14124 0.00060 3.13432 -0.00557 -0.00690 3.13639 -3.14100 0.00030 0.00024 3.14154 3.14107 -0.00061 -0.00015 3.14135 -0.00021 3.14128 -3.14150 -0.00001 0.00004 -3.14136 -3.14147 0.00032 0.00009 3.14153 -3.14140 0.00004 0.00000 -3.14144 3.14139 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000064 0.005698 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.912483e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 6 12 3 6 12 12 18 19 6 7 8 9 13 10 14 11 15 11 16 17 1.8727 1.8313 1.3947 1.3288 1.3438 1.3714 1.0147 1.0182 1.4646 1.4257 1.4215 1.4076 1.0943 1.4106 1.0968 1.4164 1.0956 1.414 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 12 12 18 6 6 7 1 1 2 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 3 1 2 3 4 4 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 12 6 12 18 19 19 7 8 8 2 5 5 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 3 4 4 84.1724 115.5829 112.4888 122.3608 117.7744 119.8638 119.0287 121.9791 118.9922 112.6163 121.9891 125.3944 120.2499 118.5586 121.1915 120.4596 120.0249 119.5155 120.4618 119.5797 119.9585 120.2716 119.6637 120.0647 119.5649 120.2368 120.1983 115.1396 121.7963 123.064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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|-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 = 0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 12 12 6 6 6 3 3 2 2 18 18 19 19 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 14 14 7 7 15 15 8 8 16 1 1 1 1 2 2 2 3 3 4 4 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 10 10 10 6 6 12 12 3 6 6 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 5 3 4 12 1 5 1 4 1 3 1 3 1 2 1 2 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 0.0136 -179.874 -0.0443 -180.1203 -0.0534 0.0184 179.9014 0.0644 180.1414 0.4589 -179.6232 -179.9038 0.0142 179.5237 -0.349 -0.4418 179.6854 -179.974 0.0172 -0.0073 179.9838 179.9687 -0.0384 0.0031 179.996 0.0051 179.9895 -179.9858 -0.0014 0.0034 -179.9854 -179.9896 0.0217 0.0014 179.992 -179.9829 0.0077 -0.0057 -179.9963 179.9831 -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:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;;s1s2s5;s5;s5;s7;s8;s9s10;s1s3s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.586917 0.000000 2.608549 1.341227 0.000000 2.765892 3.563387 2.422418 0.000000 2.818960 2.499947 3.663235 5.218951 0.000000 1.795389 1.320455 2.259829 3.815775 1.453044 0.000000 4.020891 3.057240 4.342690 6.198337 1.407098 2.469078 0.000000 3.217448 3.672624 4.691693 5.863146 1.405636 2.484700 2.434908 0.000000 5.162706 4.427302 5.724770 7.519600 2.425892 3.749539 1.396337 2.803015 0.000000 4.567264 4.870279 5.992390 7.246919 2.423762 3.759145 2.800308 1.396832 2.422623 0.000000 5.386478 5.177020 6.427696 7.975898 2.800110 4.253066 2.423025 2.424981 1.398696 1.398881 0.000000 1.787869 2.259840 1.356284 1.359786 3.899266 2.472478 4.857485 4.652076 6.186223 6.026765 6.682133 0.000000 4.308126 2.818464 4.049811 6.091981 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0 0 0 170.17069999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;;s1s2s5;s5;s5;s7;s8;s9s10;s1s3s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.680813 0.000000 2.692686 1.394669 0.000000 2.807361 3.582823 2.386930 0.000000 2.925477 2.483012 3.706288 5.273994 0.000000 1.872734 1.328795 2.304628 3.841913 1.464637 0.000000 4.236750 2.930651 4.319014 6.275226 1.425680 2.490827 0.000000 3.232294 3.763240 4.819674 5.947590 1.421453 2.524063 2.453075 0.000000 5.381777 4.337718 5.723921 7.618623 2.456821 3.785503 1.407633 2.823904 0.000000 4.638674 4.940077 6.112694 7.355291 2.458255 3.811015 2.827691 1.410554 2.445743 0.000000 5.553542 5.177155 6.497860 8.095796 2.843914 4.308248 2.451325 2.449445 1.416361 1.413963 0.000000 1.831347 2.276974 1.343793 1.371415 3.931110 2.482843 4.903822 4.714754 6.250245 6.106914 6.767792 0.000000 4.548809 2.579816 3.943037 6.141899 2.172929 2.678641 1.094275 3.437655 2.185030 3.921830 3.449847 4.797642 0.000000 2.757701 4.089307 4.890238 5.564833 2.187135 2.761496 3.450701 1.096754 3.920630 2.171831 3.439221 4.480097 4.346553 0.000000 6.358400 4.989881 6.382388 8.432598 3.447077 4.658403 2.168914 3.919459 1.095557 3.439440 2.180845 7.062003 2.515219 5.016188 0.000000 5.212522 5.900196 6.991886 8.003872 3.447644 4.693452 3.923107 2.172330 3.440408 1.095419 2.179712 6.833240 5.017221 2.493012 4.347548 0.000000 6.613717 6.250394 7.583520 9.186394 3.939374 5.403675 3.443207 3.442157 2.183752 2.181179 1.095460 7.861869 4.356801 4.342583 2.515100 2.513754 0.000000 2.963203 4.374146 3.308096 1.014688 5.736022 4.385261 6.872513 6.195494 8.157728 7.601225 8.483369 2.097624 6.867520 5.642552 9.041395 8.131339 9.556750 0.000000 3.733595 3.950136 2.588858 1.018223 5.953420 4.490698 6.809033 6.766245 8.192820 8.160703 8.796970 2.054017 6.524002 6.473793 8.925665 8.870866 9.892347 1.759344 0.000000 2.5956280 0.4437835 0.3789886 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= 138 138 138 138 138 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 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 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= 3759 LenP2D= 12891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.34D-04 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -870.418180544211 -870.308559221935 0.109621322276 -870.482654662918 -0.174095440983 -870.559579894121 -0.076925231203 -870.625886881785 -0.066306987665 -870.627767861085 -0.001880979299 -870.628445459169 -0.000677598084 -870.628637485675 -0.000192026507 -870.628648647397 -0.000011161721 -870.628649375306 -0.000000727909 -870.628774457106 -0.000125081800 -870.628774503391 -0.000000046285 -870.628774483769 0.000000019622 -870.628774580805 -0.000000097036 -870.628774597684 -0.000000016880 -870.628774598129 -0.000000000445 -870.628774598175 -0.000000000046 -870.628774598159 0.000000000016 -870.628774598169 -0.000000000010 -870.628774598 19 8.678879221292e+02 -3.479591955943e+03 1.024311164610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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. 5.01035964e-01 -1.32088461e+00 -6.27611261e-01 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 0.001820921 -0.037249498 -0.015470569 -0.030582489 0.020025818 0.007131185 0.045627872 -0.002155919 -0.001854057 0.004617203 0.003610452 0.002020047 0.007867754 0.004708377 0.002232802 -0.001596995 0.001487110 0.001534435 0.002000490 0.009710351 0.000017689 0.000237934 -0.006525810 -0.000160770 -0.004110528 0.009046702 -0.001585510 -0.003803960 -0.009571076 0.001500737 -0.011505164 -0.001120047 -0.000490763 -0.011892961 0.014598349 0.006695111 0.002184901 0.000811407 -0.000437801 0.003370167 -0.002957634 0.001011090 -0.002202714 0.003312377 -0.001124405 -0.001995973 -0.003754034 0.000981278 -0.004613373 -0.000397382 -0.000266183 0.001356777 -0.010276765 -0.004659934 0.003220136 0.006697223 0.002925617 0.045627872 0.010598805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -870.639282704722 -870.639347911715 -0.000065206992 -870.639346930122 0.000000981593 -870.639348470615 -0.000001540493 -870.639391492109 -0.000043021493 -870.639390800569 0.000000691539 -870.639391614026 -0.000000813457 -870.639391664043 -0.000000050017 -870.639391708487 -0.000000044444 -870.639391708905 -0.000000000417 -870.639391708917 -0.000000000012 -870.639391708928 -0.000000000011 -870.639391709 12 8.672925238495e+02 -3.458914700630e+03 1.014371026087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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. (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 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 -88.126482 -14.045765 -14.034434 -14.025058 -10.011613 -9.971370 -9.933452 -9.916254 -9.913670 -9.913023 -9.911549 -9.909984 -7.727689 -5.749167 -5.745901 -5.738758 -0.952629 -0.871591 -0.790933 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2.314147 2.328652 2.761191 2.313479 2.240635 2.314068 1.971592 3.020505 2.016947 2.267454 2.287998 2.440568 2.308350 2.537622 2.635797 2.683963 2.531305 2.678562 3.105210 2.844552 2.826528 2.945049 2.818345 2.944245 2.930381 2.750696 2.642093 3.181175 2.557661 2.738506 3.417725 3.077476 3.677812 2.942903 3.987279 13.839260 13.886257 13.868342 29.796285 57.410726 57.400681 57.410844 57.405748 57.400267 57.396440 57.393887 57.380173 80.076555 80.087167 80.044377 495.302676 8.672925238495D+02 PT734.800S 2017-11-28T02:07:06.000+01:00 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 0.221379 -0.032506 -0.073481 -0.561189 0.494287 -0.347847 -0.381606 -0.364192 -0.220479 -0.226296 -0.235451 -0.164698 0.266094 0.245580 0.234558 0.232378 0.234809 0.335687 0.342973 0.00000 -9.97137 -9.93345 -9.91625 -9.91367 -9.91302 -9.91155 -9.90998 -7.72769 -5.74917 -5.74590 -5.73876 -0.95263 -0.87159 -0.79093 -0.75149 -0.72702 -0.68483 -0.68089 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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 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 -88.12648 -14.04576 -14.03443 -14.02506 -10.01161 -9.97137 -9.93345 -9.91625 -9.91367 -9.91302 -9.91155 -9.90998 -7.72769 -5.74917 -5.74590 -5.73876 -0.95263 -0.87159 -0.79093 -0.75149 -0.72702 -0.68483 -0.68089 -0.59009 -0.56765 -0.54546 -0.53219 -0.49375 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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 0.74108 1.22728 0.97865 1.00657 1.09076 0.85058 1.79094 1.79650 1.80726 0.21160 0.21065 0.20958 0.60720 0.68002 0.81016 0.35604 0.55577 0.88206 1.15995 0.83007 0.90228 0.78031 0.87118 1.09587 0.88755 0.03160 0.23149 0.27788 1.15994 0.83017 0.90200 0.75576 0.89946 1.01107 0.95103 0.09115 0.16956 0.30663 1.15901 0.83144 0.81738 0.71778 0.94867 0.99986 1.21376 0.17111 0.19463 0.52293 1.17435 0.81391 0.75642 0.42379 0.88227 0.93345 0.79396 -0.21201 -0.27455 0.20210 1.17456 0.81377 0.76493 0.66566 0.92315 0.77652 0.83104 -0.07975 0.17235 0.27505 1.17439 0.81403 0.75532 0.55618 0.92532 0.93544 0.74659 0.06829 0.15952 0.22314 1.17438 0.81403 0.75166 0.55846 0.92669 0.92139 0.76339 0.08258 0.12424 0.24881 1.17442 0.81415 0.75540 0.52635 0.92268 0.93103 0.75163 0.01077 0.08635 0.24525 1.17441 0.81414 0.75569 0.52136 0.91683 0.93388 0.75487 0.00748 0.10585 0.24320 1.17443 0.81417 0.75739 0.52446 0.94030 0.90853 0.74944 0.15031 -0.02424 0.24206 1.17458 0.81413 0.78692 0.39256 0.85844 0.84774 0.81244 0.06083 0.14177 0.23723 0.51150 0.21071 0.51520 0.25583 0.51552 0.25358 0.51572 0.25574 0.51553 0.25291 0.48930 0.17372 0.48405 0.17238 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 0.187291 -0.068189 -0.076763 -0.576571 0.506328 -0.317293 -0.358235 -0.365640 -0.218027 -0.227714 -0.236859 -0.126643 0.277789 0.228968 0.230905 0.228545 0.231557 0.336978 0.343571 0.00000 5.13223920e-01 -1.29543294e+00 1.11682081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3045 -3.2927 0.2839 3.5530 -47.1778 -74.6784 -82.1750 -10.4252 0.3925 -0.3298 20.8326 -6.6680 -14.1646 -10.4252 0.3925 -0.3298 64.0534 26.6015 5.0566 -24.7957 -24.1280 2.8678 -8.7333 15.3981 3.4714 2.3391 -2057.2588 -580.7165 -95.9466 -81.2008 9.4325 26.3290 16.6388 17.0843 22.3932 -535.6637 -581.5892 -126.6847 -0.8913 9.0247 26.0555 0 -870.6393917 8.878E-9 1.051E-4 15.4885549,-4.9575173,-10.5310376,-7.7508442,0.291782,-0.2451887 C01 [X(C8H7N3S1)] 0.5132239 -1.2954329 0.1116821 @ -0.000117398 -0.000046886 0.000007483 0.000290334 0.000331735 -0.000065611 -0.000064168 0.000011097 0.000064386 0.000105161 -0.000057061 -0.000084112 0.000081639 0.000175921 -0.000012021 -0.000184167 -0.000505899 0.000046736 -0.000006734 0.000056114 -0.000022891 -0.000101787 -0.000083089 0.000002382 -0.000026446 -0.000010948 0.000012151 0.000031361 -0.000034535 -0.000000537 -0.000032231 0.000022826 -0.000006386 0.000038550 0.000054688 0.000037860 0.000001762 -0.000010355 -0.000005120 0.000056453 0.000003072 0.000003721 -0.000004777 0.000011564 -0.000005906 -0.000006701 -0.000019358 -0.000000802 -0.000014786 -0.000013626 -0.000000883 0.000002786 -0.000005409 0.000045258 -0.000048851 0.000120147 -0.000015707 170.17069999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;;s1s2s5;s5;s5;s7;s8;s9s10;s1s3s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000219408 EM64L-G09RevD.01 28-Nov-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:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;;s1s2s5;s5;s5;s7;s8;s9s10;s1s3s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15201.inp" -scrdir="/scratch/" chk=000219408-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 000219408 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| 0.000448 0.000104 0.019114 0.005604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.954974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.6117570402 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:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;;s1s2s5;s5;s5;s7;s8;s9s10;s1s3s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.680812 0.000000 2.692686 1.394669 0.000000 2.807360 3.582824 2.386931 0.000000 2.925477 2.483012 3.706288 5.273993 0.000000 1.872734 1.328795 2.304628 3.841913 1.464637 0.000000 4.236750 2.930651 4.319014 6.275227 1.425681 2.490827 0.000000 3.232295 3.763239 4.819675 5.947590 1.421452 2.524063 2.453075 0.000000 5.381778 4.337718 5.723921 7.618623 2.456822 3.785503 1.407633 2.823904 0.000000 4.638675 4.940077 6.112694 7.355291 2.458255 3.811015 2.827691 1.410554 2.445743 0.000000 5.553543 5.177155 6.497860 8.095796 2.843914 4.308248 2.451325 2.449445 1.416362 1.413963 0.000000 1.831346 2.276974 1.343793 1.371414 3.931110 2.482843 4.903823 4.714754 6.250245 6.106913 6.767792 0.000000 4.548809 2.579815 3.943036 6.141899 2.172930 2.678641 1.094276 3.437655 2.185030 3.921830 3.449847 4.797642 0.000000 2.757701 4.089306 4.890238 5.564833 2.187134 2.761496 3.450702 1.096755 3.920631 2.171831 3.439221 4.480096 4.346554 0.000000 6.358400 4.989881 6.382388 8.432597 3.447077 4.658403 2.168913 3.919459 1.095556 3.439439 2.180845 7.062003 2.515219 5.016187 0.000000 5.212522 5.900195 6.991886 8.003871 3.447643 4.693452 3.923107 2.172330 3.440409 1.095419 2.179712 6.833239 5.017221 2.493012 4.347548 0.000000 6.613717 6.250394 7.583519 9.186394 3.939374 5.403674 3.443207 3.442156 2.183751 2.181178 1.095460 7.861868 4.356801 4.342583 2.515100 2.513754 0.000000 2.963203 4.374146 3.308096 1.014688 5.736022 4.385261 6.872513 6.195494 8.157728 7.601225 8.483369 2.097624 6.867520 5.642552 9.041395 8.131338 9.556750 0.000000 3.733595 3.950136 2.588858 1.018223 5.953420 4.490698 6.809033 6.766245 8.192820 8.160703 8.796970 2.054017 6.524002 6.473793 8.925664 8.870865 9.892347 1.759344 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:11,9,10,7,8,5,6,12,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19SN2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;;s1s2s5;s5;s5;s7;s8;s9s10;s1s3s4;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 2.5956281 0.4437835 0.3789886 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= 3759 LenP2D= 12891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.34D-04 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -870.438877934534 -870.313353709276 0.125524225258 -870.497958725343 -0.184605016067 -870.536285216088 -0.038326490745 -870.634114963142 -0.097829747054 -870.637541498504 -0.003426535363 -870.639178216122 -0.001636717618 -870.639335553895 -0.000157337772 -870.639362867090 -0.000027313196 -870.639364816985 -0.000001949894 -870.639421866613 -0.000057049628 -870.639421870094 -0.000000003481 -870.639421928156 -0.000000058062 -870.639421996956 -0.000000068800 -870.639422004051 -0.000000007095 -870.639422004446 -0.000000000395 -870.639422004497 -0.000000000052 -870.639422004506 -0.000000000009 -870.639422004511 -0.000000000005 -870.639422005 19 8.672924692028e+02 -3.458914597462e+03 1.014370949214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 402652848 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= 7.07D+02 2.29D+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= 1.96D+02 2.65D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 1.54D+00 1.63D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 1.22D-03 4.22D-03. 49 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 3.13D-07 6.59D-05. 12 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 2.48D-11 5.55D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 2.56D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.271 -1.792 122.569 -0.002 -0.020 46.937 447.690 -22.209 320.601 -0.040 0.124 69.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550.400S 2017-11-28T02:09:29.000+01:00 -88.12648 -14.04577 -14.03443 -14.02506 -10.01162 -9.97137 -9.93345 -9.91625 -9.91367 -9.91302 -9.91155 -9.90998 -7.72769 -5.74917 -5.74590 -5.73876 -0.95263 -0.87159 -0.79094 -0.75149 -0.72702 -0.68483 -0.68089 -0.59009 -0.56765 -0.54546 -0.53219 -0.49375 -0.48153 -0.44383 -0.41680 -0.40355 -0.39764 -0.38046 -0.37625 -0.37377 -0.34377 -0.31910 -0.31038 -0.30693 -0.26269 -0.25731 -0.24028 -0.23246 -0.21721 -0.19381 -0.08359 -0.04318 -0.03836 -0.02141 0.01403 0.01585 0.05612 0.09853 0.10533 0.10718 0.12692 0.13315 0.14418 0.15933 0.16757 0.18812 0.20733 0.21487 0.23817 0.25209 0.26387 0.26551 0.27315 0.28597 0.30465 0.31193 0.32857 0.32942 0.34376 0.35366 0.36307 0.37220 0.38242 0.38377 0.39051 0.40104 0.40995 0.42402 0.43170 0.43755 0.45220 0.45617 0.47806 0.48011 0.50996 0.51233 0.53564 0.53573 0.54475 0.59038 0.60145 0.61560 0.62098 0.62419 0.62576 0.65422 0.66636 0.68780 0.70930 0.75284 0.79622 0.84679 0.87925 0.89850 0.91294 0.92516 0.95801 0.97382 0.99108 1.03926 1.05716 1.12335 1.15813 1.18729 1.26368 1.28302 1.34435 1.37498 1.47660 1.49926 5.08215 5.11428 5.21266 7.44704 22.27987 22.40885 22.50361 22.55018 22.60048 22.67506 22.68664 22.76996 31.42726 31.45775 31.54218 191.70987 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 0.187273 -0.068191 -0.076760 -0.576578 0.506373 -0.317274 -0.358279 -0.365612 -0.218028 -0.227694 -0.236899 -0.126635 0.277796 0.228942 0.230899 0.228536 0.231576 0.336985 0.343570 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 0.187273 -0.068191 -0.076760 0.103978 0.506373 -0.317274 -0.080483 -0.136669 0.012871 0.000842 -0.005324 -0.126635 0.00000 -5.81234870e-01 -1.27129428e+00 -5.34138853e-03 2.26270869e+02 -1.79202031e+00 1.22568522e+02 -1.83266023e-03 -1.97958085e-02 4.69367648e+01 -7.2480 -1.9415 -0.0010 -0.0009 -0.0009 9.5549 41.8188 78.0460 122.6275 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 41.7929 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