Gaussian 09 GINC-KIMIK2031 CBGUSER 000223774 EM64L-G09RevD.01 3-Dec-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 188.16279999999995 0 1 AuxInfo=1/0/N:9,13,10,8,11,7,6,12,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:23SOO1N2NC3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s4;s1;s4s6;s6;s7;s8;s1s10;s2s3s5;s2;s8;s9;s9;s9;s10;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24697.inp" -scrdir="/scratch/" chk=000223774.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 000223774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 13 13 13 6 11 12 13 12 5 7 12 20 7 8 9 10 14 15 16 17 11 18 19 21 22 23 1.7427 1.7305 1.3963 1.4526 1.2011 1.3787 1.3105 1.4207 1.0309 1.4575 1.3698 1.4986 1.4393 1.0804 1.1003 1.0993 1.1003 1.3652 1.0814 1.0768 1.0943 1.0955 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 12 5 4 4 12 1 1 7 4 4 6 6 6 10 7 7 7 15 15 16 8 8 11 1 1 10 2 2 3 2 2 2 21 21 22 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 13 7 12 20 20 7 8 8 6 9 9 10 14 14 15 16 17 16 17 17 11 18 18 10 19 19 3 5 5 21 22 23 22 23 23 92.7574 115.3056 120.7765 114.959 120.8296 117.0196 119.2567 110.3304 130.4092 114.5523 126.9505 118.4958 112.8923 125.2102 121.8964 112.1999 111.439 111.8593 106.8749 105.8568 108.2985 113.3993 121.6942 124.9065 110.6179 121.4188 127.9629 123.8014 104.8304 131.2118 108.9848 102.3835 110.2012 112.0279 110.9449 111.9475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 13 13 12 12 12 7 7 5 5 4 4 20 20 1 1 8 8 1 1 7 7 4 4 4 6 6 6 6 6 14 14 8 8 18 18 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 6 6 11 11 12 12 13 13 13 5 5 7 7 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 8 10 19 3 5 21 22 23 12 20 6 9 2 3 2 3 4 9 4 9 10 14 10 14 15 16 17 15 16 17 11 18 11 18 1 19 1 19 -179.8601 -0.4929 0.4566 -179.75 -6.1545 169.7502 -71.9902 169.2187 49.9747 -177.4159 -27.9495 -177.4672 2.9766 157.0844 -27.4401 6.4056 -178.1189 18.846 -161.5575 -160.3746 19.2219 0.4039 -179.2236 179.6788 0.0512 -165.1795 75.0135 -46.3838 15.2798 -104.5272 134.0754 -0.0656 179.9509 179.576 -0.4075 -0.3081 179.9156 179.6748 -0.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4679 LenP2D= 15401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.55D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00489 0.00885 0.01184 0.01451 0.01503 0.01618 0.01728 0.01740 0.01925 0.02081 0.02264 0.02343 0.04088 0.04930 0.06854 0.06996 0.07274 0.10131 0.10614 0.15384 0.15933 0.15949 0.15995 0.16001 0.16011 0.16046 0.16113 0.16411 0.16860 0.21922 0.22338 0.23969 0.24491 0.24833 0.24994 0.25109 0.25819 0.27401 0.28741 0.29838 0.31273 0.32516 0.33659 0.33700 0.33839 0.34193 0.34201 0.34357 0.35842 0.35965 0.36419 0.38006 0.39027 0.40617 0.42281 0.42969 0.47358 0.48409 0.49997 0.53942 0.65801 0.97301 RFO step: Lambda=-1.07292086D-07. 1 2 3 0.00188405 0.00000249 0.00000000 0.00000229 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.43246 3.38601 2.67265 2.79039 2.35358 2.61161 2.51253 2.63675 1.94152 2.75505 2.64135 2.87493 2.71871 2.06462 2.07584 2.09407 2.09393 2.62122 2.06457 2.05780 2.08488 2.07731 2.08467 1.57142 1.99586 2.05325 2.09388 2.15236 2.03695 2.09014 1.92932 2.26373 2.02745 2.15882 2.09691 1.99028 2.15439 2.13852 1.95276 1.93806 1.93787 1.87281 1.87427 1.88484 1.97400 2.15579 2.15339 1.95976 2.07685 2.24658 2.18472 1.85418 2.24428 1.92723 1.82982 1.92789 1.93676 1.90404 1.93752 -3.14095 0.00072 -0.00061 3.14135 -0.00344 3.13825 -1.07127 3.12479 1.03642 -3.14031 -0.00026 -3.14101 0.00022 3.13925 -0.00224 -0.00090 3.14080 -0.00322 3.13871 3.13827 -0.00298 -0.00066 3.14113 3.14102 -0.00037 3.13017 1.03809 -1.05922 -0.01180 -2.10387 2.08200 0.00021 -3.14137 -3.14159 0.00002 0.00036 3.14154 -3.14124 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00003 -0.00007 0.00004 0.00002 0.00009 0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00001 0.00002 0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00006 0.00001 0.00003 0.00004 -0.00003 0.00001 -0.00007 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00004 -0.00008 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00010 0.00015 0.00002 -0.00012 0.00010 -0.00008 -0.00001 0.00009 -0.00006 0.00013 -0.00008 0.00001 -0.00004 0.00003 -0.00016 0.00002 0.00019 0.00016 -0.00035 0.00013 0.00003 0.00004 -0.00006 -0.00002 -0.00015 0.00017 -0.00012 0.00007 0.00004 -0.00005 -0.00002 -0.00003 0.00002 -0.00001 0.00009 -0.00002 -0.00035 0.00045 0.00021 0.00049 0.00042 -0.00133 -0.00132 -0.00139 -0.00010 0.00068 -0.00064 -0.00024 0.00055 0.00047 -0.00018 -0.00026 0.00072 0.00034 0.00113 0.00075 0.00018 0.00033 -0.00020 -0.00004 0.00258 0.00247 0.00215 0.00299 0.00288 0.00257 0.00017 -0.00002 0.00001 -0.00018 -0.00044 -0.00017 -0.00025 0.00002 -0.00004 -0.00001 -0.00006 -0.00002 -0.00005 -0.00004 -0.00011 0.00006 0.00002 0.00018 0.00002 -0.00005 0.00009 0.00002 0.00003 -0.00002 0.00006 0.00005 0.00002 0.00002 0.00001 -0.00001 0.00005 0.00001 -0.00014 -0.00004 -0.00001 0.00005 -0.00004 -0.00010 0.00002 0.00008 0.00011 -0.00008 -0.00002 -0.00001 0.00012 -0.00011 0.00009 -0.00002 0.00013 0.00004 -0.00022 -0.00004 -0.00004 -0.00009 0.00013 0.00001 -0.00004 0.00003 0.00019 -0.00017 -0.00002 0.00008 -0.00009 -0.00002 0.00009 0.00000 -0.00006 -0.00020 -0.00054 0.00012 0.00023 0.00080 0.00081 0.00270 0.00262 0.00274 0.00016 0.00073 0.00030 0.00020 0.00101 0.00101 0.00048 0.00048 0.00074 0.00084 0.00116 0.00126 0.00084 0.00013 0.00045 -0.00025 -0.00058 -0.00069 -0.00071 -0.00069 -0.00079 -0.00082 -0.00077 -0.00047 -0.00007 0.00023 0.00033 0.00021 0.00003 -0.00009 0.00000 0.00005 -0.00005 0.00001 -0.00001 -0.00006 -0.00010 -0.00001 0.00002 0.00019 0.00001 -0.00008 0.00005 0.00002 0.00007 -0.00009 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00011 0.00000 -0.00006 0.00006 -0.00018 0.00001 0.00018 0.00005 0.00005 -0.00010 0.00000 0.00008 -0.00009 -0.00007 0.00001 0.00032 0.00020 -0.00057 0.00009 -0.00001 -0.00005 0.00006 -0.00001 -0.00019 0.00020 0.00008 -0.00010 0.00002 0.00003 -0.00011 -0.00005 0.00011 -0.00001 0.00003 -0.00021 -0.00089 0.00057 0.00044 0.00130 0.00123 0.00137 0.00130 0.00135 0.00006 0.00141 -0.00034 -0.00005 0.00156 0.00148 0.00029 0.00022 0.00146 0.00118 0.00229 0.00201 0.00102 0.00047 0.00025 -0.00030 0.00200 0.00178 0.00144 0.00231 0.00208 0.00175 -0.00061 -0.00050 -0.00006 0.00005 -0.00011 0.00004 -0.00022 -0.00007 3.43246 3.38606 2.67260 2.79040 2.35357 2.61154 2.51243 2.63674 1.94154 2.75525 2.64136 2.87485 2.71876 2.06464 2.07590 2.09398 2.09397 2.62125 2.06458 2.05779 2.08486 2.07729 2.08469 1.57142 1.99582 2.05336 2.09388 2.15229 2.03701 2.08996 1.92933 2.26390 2.02750 2.15887 2.09681 1.99028 2.15447 2.13843 1.95270 1.93807 1.93819 1.87302 1.87370 1.88493 1.97399 2.15574 2.15345 1.95975 2.07666 2.24678 2.18480 1.85408 2.24431 1.92726 1.82971 1.92785 1.93686 1.90404 1.93756 -3.14117 -0.00018 -0.00004 -3.14140 -0.00214 3.13948 -1.06990 3.12609 1.03778 -3.14025 0.00116 -3.14135 0.00018 3.14081 -0.00075 -0.00061 3.14102 -0.00176 3.13989 3.14057 -0.00097 0.00035 -3.14158 3.14127 -0.00067 3.13217 1.03987 -1.05777 -0.00949 -2.10179 2.08375 -0.00040 3.14132 3.14154 0.00007 0.00025 3.14158 -3.14147 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000022 0.007319 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.735409e-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 R21 R22 R23 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 13 13 13 6 11 12 13 12 5 7 12 20 7 8 9 10 14 15 16 17 11 18 19 21 22 23 1.8164 1.7918 1.4143 1.4766 1.2455 1.382 1.3296 1.3953 1.0274 1.4579 1.3977 1.5213 1.4387 1.0926 1.0985 1.1081 1.1081 1.3871 1.0925 1.0889 1.1033 1.0993 1.1032 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 12 5 4 4 12 1 1 7 4 4 6 6 6 10 7 7 7 15 15 16 8 8 11 1 1 10 2 2 3 2 2 2 21 21 22 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 13 7 12 20 20 7 8 8 6 9 9 10 14 14 15 16 17 16 17 17 11 18 18 10 19 19 3 5 5 21 22 23 22 23 23 90.0356 114.3543 117.6427 119.9704 123.3209 116.7086 119.7563 110.5418 129.7019 116.1645 123.6915 120.1441 114.0346 123.4374 122.5281 111.8852 111.0425 111.0318 107.3044 107.3877 107.9932 113.1021 123.5179 123.38 112.2859 118.9945 128.7196 125.1754 106.2368 128.5878 110.4224 104.8411 110.46 110.968 109.0937 111.0119 -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 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 11 11 6 6 13 13 12 12 12 7 7 5 5 4 4 20 20 1 1 8 8 1 1 7 7 4 4 4 6 6 6 6 6 14 14 8 8 18 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 6 6 11 11 12 12 13 13 13 5 5 7 7 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 7 8 10 19 3 5 21 22 23 12 20 6 9 2 3 2 3 4 9 4 9 10 14 10 14 15 16 17 15 16 17 11 18 11 18 1 19 1 -179.9634 0.041 -0.0351 -180.0141 -0.1971 179.8086 -61.3792 179.0376 59.3828 -179.9263 -0.0147 -179.9667 0.0129 179.8659 -0.1282 -0.0515 179.9545 -0.1847 179.8349 179.8099 -0.1705 -0.038 -180.0264 179.967 -0.0214 179.3453 59.4782 -60.6888 -0.6759 -120.543 119.29 0.0119 180.0127 180.0003 0.0011 0.0207 179.9971 -179.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:9,13,10,8,11,7,6,12,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:23SOO1N2NC3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s4;s1;s4s6;s6;s7;s8;s1s10;s2s3s5;s2;s8;s9;s9;s9;s10;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.182155 0.000000 4.746455 2.293162 0.000000 2.906173 3.472947 2.860005 0.000000 4.247032 2.232442 2.389526 1.378658 0.000000 1.742718 5.780264 4.985981 2.330017 3.629131 0.000000 2.764756 4.531987 4.163910 1.310528 2.338203 1.457453 0.000000 2.563658 7.013248 6.335387 3.633620 4.869116 1.369840 2.566912 0.000000 4.121999 4.932552 5.170107 2.514846 2.917504 2.540482 1.498599 3.097481 0.000000 2.553879 8.057095 7.048933 4.617932 5.954156 2.341318 3.767630 1.439252 4.499652 0.000000 1.730486 7.808950 6.453259 4.435127 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1S|2S|23 H 1S|2S 0.74105 1.22733 0.97782 1.00686 1.09990 0.83385 1.79555 1.79600 1.80549 0.21016 0.21043 0.20928 0.67797 0.67937 0.79628 0.37304 0.41106 0.78534 1.13233 0.85939 0.94682 0.87383 0.97520 1.18953 1.27784 0.15989 0.40881 0.48268 1.13246 0.85921 0.97786 0.82232 1.28069 1.06836 1.06251 0.41403 0.20061 0.36916 1.15983 0.83015 0.89659 0.77008 0.84053 1.16042 0.88954 -0.05638 0.25027 0.26973 1.15922 0.83107 0.83643 0.73412 0.90832 0.97671 1.19579 0.09577 0.17023 0.47517 1.17431 0.81388 0.74747 0.63524 0.94324 0.84308 0.85202 0.00454 -0.06526 0.27882 1.17433 0.81407 0.76685 0.29891 0.88717 0.89452 0.80461 -0.04977 0.01947 0.19400 1.17433 0.81410 0.75023 0.50701 0.89569 0.93895 0.80479 0.01706 0.16847 0.22960 1.17414 0.81433 0.72406 0.70205 0.94861 0.87856 0.93019 0.27045 0.14432 0.21112 1.17438 0.81419 0.75763 0.43871 0.93472 0.89099 0.80374 0.15343 -0.04517 0.23377 1.17433 0.81417 0.75899 0.61904 0.85413 0.96830 0.82763 0.07858 0.16658 0.28687 1.17446 0.81438 0.80497 0.10795 0.83219 0.87089 0.79152 0.08051 0.07647 0.14909 1.17434 0.81433 0.75383 0.66294 0.74246 0.92165 0.98259 0.08881 0.15539 0.20345 0.51830 0.23047 0.50886 0.23059 0.50793 0.24592 0.50741 0.24684 0.51735 0.23440 0.51163 0.21281 0.48804 0.19343 0.51519 0.24804 0.51524 0.25446 0.51175 0.24065 0.2697 4.1344 -0.5470 4.1791 -62.4582 -79.2925 -85.6701 3.0428 0.1692 0.7672 13.3487 -3.4856 -9.8632 3.0428 0.1692 0.7672 86.4255 36.2331 -7.3113 -13.8283 -7.4458 -15.7483 23.6452 8.1488 -5.3360 4.8635 -3472.5436 -763.8692 -136.1076 -44.3365 0.9507 17.1383 -0.2794 -33.5690 -2.3244 -799.6485 -756.6379 -154.7403 -2.8308 -17.3341 -20.4144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:9,13,10,8,11,7,6,12,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:23SOO1N2NC3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s4;s1;s4s6;s6;s7;s8;s1s10;s2s3s5;s2;s8;s9;s9;s9;s10;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.401072 0.000000 4.941976 2.362397 0.000000 2.970542 3.561541 2.871228 0.000000 4.341181 2.247372 2.380301 1.382002 0.000000 1.816379 5.882399 5.097345 2.367010 3.639506 0.000000 2.837837 4.557260 4.194410 1.329572 2.320065 1.457911 0.000000 2.652285 7.139012 6.490341 3.711251 4.894936 1.397742 2.585079 0.000000 4.256994 4.755842 5.109174 2.515228 2.814989 2.582177 1.521347 3.124015 0.000000 2.649458 8.256065 7.281779 4.713523 6.016985 2.379396 3.798625 1.438681 4.543703 0.000000 1.791799 8.065446 6.727663 4.529981 5.908080 2.552220 3.975576 2.357932 5.090596 1.387092 0.000000 5.069519 1.414304 1.245461 2.404870 1.395307 4.771536 3.600476 6.108035 4.208864 7.102322 6.783054 0.000000 7.466746 1.476612 2.760176 4.815017 3.610099 7.178549 5.927047 8.486237 6.225153 9.525336 9.201979 2.429617 0.000000 3.712155 7.408089 7.088637 4.224912 5.218798 2.197793 2.938580 1.092551 2.911485 2.225727 3.381407 6.536520 8.823322 0.000000 4.485130 5.850647 6.139935 3.411448 3.894201 2.673887 2.183350 2.678129 1.098485 4.105934 4.926151 5.289478 7.321721 2.123028 0.000000 4.888032 4.488168 5.129253 2.861778 2.826063 3.318754 2.180163 3.886866 1.108136 5.278742 5.794957 4.135282 5.943166 3.639899 1.777296 0.000000 4.884490 4.508735 5.142882 2.868887 2.841235 3.311124 2.179971 3.872265 1.108060 5.264876 5.785463 4.151732 5.962230 3.621302 1.778186 1.792862 0.000000 3.704425 9.286209 8.371069 5.765753 7.040333 3.406375 4.773087 2.235907 5.327525 1.092521 2.187503 8.164391 10.580743 2.629467 4.716119 6.047581 6.031460 0.000000 2.507566 8.907293 7.378208 5.432712 6.813961 3.612812 5.005723 3.413626 6.170579 2.235940 1.088939 7.575383 9.963099 4.393088 6.012514 6.859151 6.850186 2.670063 0.000000 5.055973 2.295120 3.242592 2.127310 1.027406 4.030528 2.583058 5.117820 2.469389 6.380891 6.476754 2.071489 3.770546 5.227971 3.559482 2.292998 2.312465 7.337757 7.451069 0.000000 7.528227 2.129437 2.757232 5.054106 3.976220 7.392137 6.223317 8.724537 6.647594 9.690516 9.281372 2.725799 1.103271 9.127424 7.738417 6.534140 6.298120 10.756642 9.987155 4.266794 0.000000 8.386598 2.054333 3.827519 5.607245 4.300968 7.936553 6.603856 9.188032 6.678443 10.309230 10.085231 3.318008 1.099264 9.421026 7.754355 6.303464 6.329228 11.340475 10.893091 4.218755 1.814819 0.000000 7.507562 2.129824 2.728414 5.042172 3.970215 7.380682 6.215817 8.715886 6.648478 9.677651 9.262898 2.711483 1.103161 9.123582 7.736885 6.288363 6.554198 10.745003 9.965755 4.269689 1.797338 1.815206 0.000000 1.8777815 0.2926831 0.2540423 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4646 LenP2D= 15273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.57D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -967.667783333772 -967.554823481321 0.112959852451 -967.891308448364 -0.336484967043 -967.903358961726 -0.012050513362 -967.997673103198 -0.094314141472 -968.004741471532 -0.007068368334 -968.005329108260 -0.000587636729 -968.005372686604 -0.000043578343 -968.005382210783 -0.000009524180 -968.005458839447 -0.000076628663 -968.005458579754 0.000000259693 -968.005458920192 -0.000000340438 -968.005459049449 -0.000000129257 -968.005459076363 -0.000000026914 -968.005459078033 -0.000000001670 -968.005459078109 -0.000000000076 -968.005459078119 -0.000000000010 -968.005459078124 -0.000000000006 -968.005459078 18 9.651154381409e+02 -3.974327552960e+03 1.192811686332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06100487e-01 1.62657938e+00 -2.15192097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.030132829 -0.040605831 0.011488108 -0.003145440 0.015631979 -0.002802032 -0.011675268 -0.063931528 0.007987616 0.001973511 -0.011001822 0.008153717 0.000764075 -0.008253125 -0.012357649 0.015724673 0.012111601 0.000600493 -0.010457621 -0.000305546 -0.002078913 -0.022989292 0.004715011 -0.002898139 -0.000148690 0.010510940 0.002530173 -0.009033782 0.024158836 -0.005998442 -0.012315553 -0.006903966 -0.001401288 0.002579077 0.070043009 -0.000292162 0.003753951 0.004582265 -0.004351172 0.000346838 0.008360813 -0.001412270 -0.001365398 -0.002239500 -0.000856850 0.003095491 0.003532741 -0.004188530 0.004961267 -0.000122688 0.002109580 -0.007921596 -0.000274561 -0.001709930 -0.002522925 -0.007340614 0.000750035 0.003852491 -0.001686247 0.003454669 0.004965270 -0.003731304 0.004350612 0.007007684 -0.002749980 0.000073912 0.002418407 -0.004500484 -0.001151537 0.070043009 0.014818052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.022569829961 -968.022587113415 -0.000017283454 -968.022587182760 -0.000000069345 -968.022587227992 -0.000000045233 -968.022587304295 -0.000000076302 -968.022587308010 -0.000000003716 -968.022587308087 -0.000000000076 -968.022587308123 -0.000000000036 -968.022587308115 0.000000000008 -968.022587308 9 9.643599592994e+02 -3.947908567090e+03 1.180025240279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.114536 -18.805528 -18.752078 -14.070688 -14.042408 -10.048628 -9.964343 -9.951236 -9.943402 -9.929918 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0.36986 0.44029 0.83151 1.13238 0.85936 0.94841 0.88719 0.96134 1.16655 1.29243 0.16951 0.40395 0.49422 1.13254 0.85915 0.97990 0.84224 1.29171 1.03086 1.05463 0.43357 0.21624 0.38788 1.15990 0.83007 0.90053 0.79038 0.82542 1.14731 0.89081 -0.04790 0.23994 0.27150 1.15914 0.83116 0.83174 0.70808 0.91973 0.98806 1.19728 0.09818 0.18325 0.47423 1.17442 0.81391 0.74260 0.67448 0.93368 0.81304 0.83480 -0.01588 -0.05325 0.29965 1.17437 0.81408 0.76595 0.32179 0.88658 0.87952 0.80236 -0.07931 -0.00623 0.20374 1.17437 0.81412 0.75112 0.52425 0.89219 0.93454 0.78977 0.01857 0.14249 0.24574 1.17416 0.81433 0.72251 0.71308 0.94460 0.87106 0.92651 0.27084 0.15092 0.20338 1.17441 0.81421 0.75774 0.45397 0.93431 0.88830 0.78951 0.12850 -0.04429 0.24520 1.17444 0.81417 0.75755 0.64181 0.83134 0.95446 0.80543 0.08485 0.15151 0.30583 1.17450 0.81444 0.80399 0.11457 0.82519 0.85811 0.78851 0.07858 0.07014 0.15854 1.17437 0.81435 0.75169 0.66854 0.72828 0.91925 0.98079 0.09037 0.16142 0.20593 0.51347 0.24965 0.51104 0.23573 0.50500 0.25194 0.50488 0.25083 0.51141 0.24375 0.50743 0.22772 0.48879 0.18029 0.51029 0.24697 0.51334 0.25635 0.51010 0.24626 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N N C C C C C C C C H H H H H H H H H H 0.311790 -0.315334 -0.228729 -0.007951 -0.390841 -0.217442 0.237138 -0.287159 -0.791408 -0.141883 -0.521396 0.313424 -0.494995 0.236889 0.253231 0.243065 0.244289 0.244843 0.264856 0.330919 0.242738 0.230312 0.243647 0.00000 -6.98722433e-02 1.78866658e+00 4.66417462e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1776 4.5463 0.1186 4.5513 -60.7253 -80.8108 -86.3729 3.9752 0.4771 0.1381 15.2444 -4.8411 -10.4032 3.9752 0.4771 0.1381 86.5263 44.8505 7.3000 -16.3191 0.0053 1.6725 29.2839 9.7138 1.9834 -1.4453 -3542.6933 -774.0508 -105.7663 -63.1033 -19.7588 -14.5069 -9.3578 -37.7302 -11.3459 -844.5193 -811.2592 -152.6641 -0.7773 -8.5697 -32.4696 0 -968.0225873 6.614E-9 3.655E-5 11.333809,-3.5992547,-7.7345542,2.9554817,0.3546983,0.1027007 C01 [X(C8H10N2O2S1)] -0.0698722 1.7886666 0.0466417 @ 0.000007735 0.000006280 -0.000044741 -0.000026604 0.000029877 0.000011208 -0.000021357 0.000047192 0.000004427 -0.000008399 0.000089395 0.000027833 -0.000056775 -0.000003645 -0.000033614 -0.000089708 -0.000014886 0.000043145 0.000125378 -0.000047097 0.000002875 0.000047497 0.000033356 -0.000055750 0.000027293 -0.000075101 -0.000041853 -0.000057415 -0.000008108 0.000004565 0.000017842 -0.000029678 0.000027467 0.000087884 -0.000101969 -0.000002605 -0.000006896 -0.000000324 0.000015019 -0.000020975 0.000010564 -0.000000544 -0.000010768 0.000019862 0.000038595 -0.000005869 -0.000007483 0.000003328 -0.000007966 0.000040681 0.000013688 -0.000002891 0.000020673 -0.000002862 0.000003125 -0.000013267 0.000002080 0.000008578 0.000014248 0.000003835 -0.000002805 -0.000012589 -0.000002454 -0.000009456 0.000004301 0.000001684 0.000002553 -0.000002282 -0.000015324 188.16279999999995 AuxInfo=1/0/N:9,13,10,8,11,7,6,12,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:23SOO1N2NC3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s4;s1;s4s6;s6;s7;s8;s1s10;s2s3s5;s2;s8;s9;s9;s9;s10;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000223774 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16279999999995 0 1 AuxInfo=1/0/N:9,13,10,8,11,7,6,12,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:23SOO1N2NC3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s4;s1;s4s6;s6;s7;s8;s1s10;s2s3s5;s2;s8;s9;s9;s9;s10;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1291.inp" -scrdir="/scratch/" chk=000223774-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 000223774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000160 0.000038 0.038764 0.009936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.295611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.5007601248 158 364 158 52 52 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:9,13,10,8,11,7,6,12,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:23SOO1N2NC3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s4;s1;s4s6;s6;s7;s8;s1s10;s2s3s5;s2;s8;s9;s9;s9;s10;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.401072 0.000000 4.941976 2.362396 0.000000 2.970543 3.561540 2.871228 0.000000 4.341181 2.247373 2.380301 1.382001 0.000000 1.816378 5.882400 5.097345 2.367010 3.639506 0.000000 2.837837 4.557261 4.194410 1.329572 2.320064 1.457911 0.000000 2.652285 7.139012 6.490342 3.711252 4.894936 1.397743 2.585080 0.000000 4.256994 4.755842 5.109174 2.515228 2.814989 2.582178 1.521347 3.124016 0.000000 2.649458 8.256066 7.281779 4.713523 6.016985 2.379396 3.798626 1.438681 4.543704 0.000000 1.791800 8.065446 6.727663 4.529982 5.908080 2.552220 3.975576 2.357932 5.090597 1.387092 0.000000 5.069519 1.414304 1.245461 2.404870 1.395307 4.771536 3.600476 6.108035 4.208864 7.102323 6.783055 0.000000 7.466745 1.476612 2.760175 4.815017 3.610099 7.178548 5.927047 8.486237 6.225153 9.525336 9.201978 2.429617 0.000000 3.712156 7.408089 7.088637 4.224913 5.218797 2.197794 2.938580 1.092551 2.911485 2.225727 3.381407 6.536521 8.823322 0.000000 4.485130 5.850648 6.139936 3.411448 3.894201 2.673888 2.183350 2.678130 1.098485 4.105934 4.926151 5.289478 7.321721 2.123028 0.000000 4.888032 4.488168 5.129252 2.861777 2.826063 3.318754 2.180163 3.886866 1.108135 5.278742 5.794957 4.135282 5.943166 3.639898 1.777297 0.000000 4.884490 4.508736 5.142882 2.868887 2.841234 3.311124 2.179971 3.872265 1.108060 5.264876 5.785464 4.151732 5.962230 3.621302 1.778186 1.792863 0.000000 3.704425 9.286209 8.371069 5.765753 7.040333 3.406374 4.773087 2.235907 5.327526 1.092521 2.187503 8.164391 10.580743 2.629467 4.716119 6.047580 6.031459 0.000000 2.507567 8.907293 7.378209 5.432713 6.813962 3.612812 5.005724 3.413626 6.170580 2.235940 1.088940 7.575384 9.963099 4.393088 6.012514 6.859151 6.850187 2.670064 0.000000 5.055974 2.295120 3.242591 2.127309 1.027405 4.030529 2.583058 5.117820 2.469389 6.380892 6.476754 2.071489 3.770545 5.227971 3.559482 2.292999 2.312466 7.337757 7.451070 0.000000 7.528227 2.129437 2.757231 5.054106 3.976220 7.392137 6.223317 8.724537 6.647594 9.690516 9.281372 2.725799 1.103272 9.127424 7.738417 6.534140 6.298120 10.756642 9.987156 4.266794 0.000000 8.386597 2.054333 3.827518 5.607245 4.300968 7.936552 6.603855 9.188032 6.678443 10.309230 10.085231 3.318008 1.099264 9.421026 7.754356 6.303463 6.329228 11.340474 10.893091 4.218755 1.814819 0.000000 7.507562 2.129824 2.728414 5.042172 3.970216 7.380682 6.215817 8.715886 6.648478 9.677652 9.262898 2.711483 1.103160 9.123583 7.736886 6.288363 6.554199 10.745003 9.965755 4.269689 1.797338 1.815206 0.000000 C8H10N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:9,13,10,8,11,7,6,12,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:23SOO1N2NC3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s4;s1;s4s6;s6;s7;s8;s1s10;s2s3s5;s2;s8;s9;s9;s9;s10;s11;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8777813 0.2926831 0.2540422 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= 5253 NPrTT= 26408 LenC2= 4646 LenP2D= 15273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.57D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -967.689569031908 -967.506990747682 0.182578284227 -967.897956434911 -0.390965687229 -967.919362342363 -0.021405907453 -968.008285961386 -0.088923619023 -968.021207800545 -0.012921839159 -968.022402807637 -0.001195007092 -968.022500043482 -0.000097235844 -968.022550241690 -0.000050198208 -968.022552112687 -0.000001870997 -968.022587430267 -0.000035317581 -968.022586631678 0.000000798589 -968.022587577008 -0.000000945330 -968.022587605991 -0.000000028983 -968.022587642680 -0.000000036689 -968.022587644561 -0.000000001881 -968.022587644683 -0.000000000123 -968.022587644683 0.000000000000 -968.022587644681 0.000000000003 -968.022587645 19 9.643599675887e+02 -3.947908595427e+03 1.180025280069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912391. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.66D-15 1.39D-09 XBig12= 7.93D+02 2.48D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 2.82D+02 4.22D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 9.11D-01 1.02D-01. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 4.09D-04 2.81D-03. 53 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 8.55D-08 4.29D-05. 12 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 8.90D-12 4.65D-07. 2 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 9.73D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.805 -2.338 127.564 -0.001 0.041 58.610 468.471 -24.730 279.174 -0.065 0.131 87.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795S Sun Dec 3 04:53:00 2017 -88.11453 -18.80553 -18.75208 -14.07069 -14.04241 -10.04863 -9.96434 -9.95124 -9.94340 -9.92992 -9.92147 -9.91735 -9.91444 -7.71557 -5.73751 -5.73259 -5.72724 -1.01451 -0.94207 -0.92846 -0.81523 -0.78660 -0.70060 -0.67484 -0.66068 -0.64761 -0.58216 -0.55101 -0.52304 -0.49914 -0.47837 -0.46187 -0.43700 -0.43198 -0.40956 -0.40079 -0.39723 -0.37763 -0.37750 -0.36097 -0.35729 -0.34297 -0.34165 -0.31769 -0.31484 -0.30510 -0.25338 -0.24813 -0.23928 -0.23107 -0.22698 -0.18818 -0.08596 -0.01798 0.00460 0.00698 0.03003 0.03609 0.05011 0.05106 0.09848 0.10022 0.11466 0.11875 0.12286 0.13581 0.14732 0.14871 0.16076 0.17340 0.17802 0.18192 0.21405 0.22439 0.23065 0.23231 0.24513 0.25186 0.27625 0.28285 0.28986 0.29166 0.29928 0.30231 0.31036 0.32730 0.33738 0.34795 0.35913 0.36709 0.37836 0.39436 0.40536 0.41224 0.41341 0.43017 0.44131 0.45773 0.48670 0.49719 0.52672 0.54637 0.54848 0.56669 0.56991 0.59971 0.60709 0.61671 0.61815 0.65211 0.68256 0.70365 0.71739 0.74800 0.80737 0.80979 0.83489 0.84826 0.86029 0.87329 0.88112 0.89786 0.91740 0.93836 0.99018 1.04283 1.04796 1.05346 1.06793 1.08493 1.09971 1.11850 1.15949 1.20987 1.23642 1.29530 1.36161 1.39184 1.50102 1.64698 1.68235 5.09526 5.12983 5.25283 7.44425 22.33418 22.34537 22.45949 22.50087 22.56617 22.59935 22.66965 22.73286 31.42707 31.53404 41.50064 41.52667 191.70376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O N N C C C C C C C C H H H H H H H H H H 0.311761 -0.315339 -0.228751 -0.007956 -0.390821 -0.217443 0.237117 -0.287145 -0.791408 -0.141880 -0.521399 0.313466 -0.494979 0.236897 0.253228 0.243069 0.244290 0.244838 0.264856 0.330917 0.242734 0.230308 0.243638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N C C C C C C C C 0.311761 -0.315339 -0.228751 -0.007956 -0.059904 -0.217443 0.237117 -0.050247 -0.050821 0.102959 -0.256542 0.313466 0.221700 0.00000 -1.33266997e-02 1.79058642e+00 2.30136227e-04 2.42804565e+02 -2.33832156e+00 1.27563669e+02 -9.15784692e-04 4.10766966e-02 5.86097312e+01 -7.9709 -2.3890 -0.0013 0.0017 0.0020 6.6632 42.6224 46.6063 64.7478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.6204 46.6047 64.7475 70.1166 88.0294 131.9036 143.0187 167.0317 189.2890 265.4574 276.1706 322.3389 325.2394 384.6101 460.5135 514.5043 537.3465 585.2691 594.8240 626.3388 640.6106 685.6559 689.1720 703.8943 712.1421 816.7903 820.9292 893.5893 907.1562 944.8960 1003.2169 1023.4985 1031.2432 1066.6729 1094.9620 1120.3818 1126.4704 1146.3687 1174.0995 1222.5059 1312.2566 1349.9423 1395.0623 1425.7614 1451.5259 1453.9785 1468.7910 1471.2614 1481.0855 1499.5165 1547.7720 1558.5993 1700.0613 2970.4472 3001.8466 3041.9047 3102.0790 3127.4394 3144.2233 3168.8394 3186.9316 3233.6876 3450.0181 5.5884 4.5293 5.7915 1.3007 2.2567 1.7233 1.9887 6.0590 3.9277 4.3912 5.1749 5.2358 3.8137 6.2951 3.9033 7.0475 2.8847 2.8025 5.4828 1.4498 7.0007 6.0395 11.9210 1.1669 4.6674 4.6607 1.3375 4.5165 1.3657 6.3664 6.7098 1.9110 1.5371 1.7545 1.1418 1.2595 5.6116 1.5975 2.3259 1.5322 2.9925 2.9934 1.2262 1.1481 1.0515 1.2519 2.1717 1.4607 1.0456 1.6533 6.0785 5.2722 9.8736 1.0411 1.0298 1.0981 1.1047 1.0936 1.1043 1.0893 1.0968 1.1003 1.0748 0.0060 0.0058 0.0143 0.0038 0.0103 0.0177 0.0240 0.0996 0.0829 0.1823 0.2325 0.3205 0.2377 0.5486 0.4877 1.0992 0.4907 0.5656 1.1430 0.3351 1.6927 1.6729 3.3359 0.3406 1.3946 1.8320 0.5311 2.1248 0.6622 3.3490 3.9788 1.1795 0.9631 1.1761 0.8065 0.9315 4.1954 1.2369 1.8890 1.3491 3.0362 3.2140 1.4060 1.3751 1.3053 1.5593 2.7604 1.8629 1.3514 2.1903 8.5795 7.5459 16.8134 5.4122 5.4674 5.9869 6.2632 6.3021 6.4324 6.4447 6.5635 6.7786 7.5370 1.2797 3.4331 1.4324 2.6953 0.4651 2.5087 3.3288 4.1934 5.0286 1.6501 19.1714 5.7918 5.3164 1.5049 0.9329 1.4356 12.2183 23.2609 0.9755 62.7345 3.2900 0.7624 21.3517 113.7732 22.3682 6.4487 14.8741 5.1984 0.0292 27.0597 202.7795 8.6173 4.1590 1.0788 13.2623 2.1696 279.7827 186.2723 348.4952 10.1981 9.6169 5.1075 25.8875 2.2706 16.3620 223.0289 9.8812 23.8585 17.0531 148.8657 78.7472 4.1287 377.4214 14.5633 55.8174 14.9082 29.1481 9.7188 19.1263 10.5543 8.7593 0.6876 10.4769 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.22 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.39 0.00 0.00 0.02 0.07 0.03 0.13 -0.07 -0.03 0.13 0.00 0.00 -0.35 0.00 0.00 0.09 0.00 0.00 0.22 -0.08 -0.29 -0.18 0.00 0.01 0.32 0.07 0.28 -0.19 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 0.18 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.15 0.00 0.00 -0.22 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 -0.17 0.00 0.00 0.27 -0.08 0.04 0.11 0.09 -0.04 0.11 0.00 0.00 -0.35 0.00 0.00 -0.18 0.00 0.00 0.01 0.16 0.14 -0.18 0.00 0.00 -0.51 -0.15 -0.14 -0.17 0.18 0.03 0.00 0.01 -0.11 0.00 -0.21 0.03 0.00 -0.01 0.16 0.00 0.00 0.12 0.00 0.01 0.06 0.00 -0.03 0.14 0.00 -0.05 -0.05 0.00 -0.09 0.15 0.00 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