Gaussian 09 GINC-KIMIK2065 CBGUSER 000085897 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1615999999999 0 1 AuxInfo=1/0/N:14,13,12,9,11,10,8,15,7,6,3,2,4,5,1/CRV:3.3,5.3,6.3,8.3,12.1,14.1/rA:25SO1OOO1NNCCC3C3C3CCC3HHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s11;s1s12;s3s12;s4s5s11;s8;s9;s13;s13;s7;s7;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23296.inp" -scrdir="/scratch/" chk=000085897.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085897 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 32 16 16 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 8 13 10 14 24 15 25 15 8 10 11 9 20 21 9 16 10 17 12 15 13 14 18 19 22 23 1.8072 1.8249 1.2089 1.412 0.9726 1.3477 0.9809 1.2147 1.4515 1.3507 1.3579 1.4594 1.0193 1.0191 1.5444 1.0966 1.5554 1.0942 1.3544 1.4704 1.5271 1.5099 1.094 1.0956 1.095 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 14 15 8 8 10 9 9 20 1 1 1 6 6 9 7 7 7 8 8 10 2 2 6 6 6 12 11 11 13 1 1 1 12 12 18 3 3 3 12 12 22 4 4 5 1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 13 24 25 10 11 11 20 21 21 6 9 16 9 16 16 8 10 17 10 17 17 6 9 9 12 15 15 13 14 14 12 18 19 18 19 19 12 22 23 22 23 23 5 11 11 93.483 107.802 112.1114 97.1261 123.7697 139.1041 114.2666 113.6794 106.1237 108.6275 116.3923 115.1966 86.4426 112.6354 113.9161 114.7077 111.2535 114.0993 85.3834 114.4846 113.7262 134.1105 136.1424 89.5946 121.4792 116.9768 121.4799 123.3698 124.5854 112.0404 114.5197 105.589 108.8423 110.8755 109.2081 107.5401 109.3356 108.426 108.3457 109.7994 113.5848 107.2099 126.3098 109.3838 124.3064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 13 13 13 8 8 8 24 24 24 25 25 10 10 10 11 11 11 8 8 11 11 8 8 10 10 20 20 20 21 21 21 1 1 1 6 6 6 16 16 16 7 7 8 8 17 17 6 6 15 15 6 6 12 12 11 11 11 14 14 14 11 11 11 13 13 13 1 1 1 1 1 1 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 8 8 8 13 13 13 14 14 14 15 15 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 6 9 16 12 18 19 12 22 23 5 11 1 9 16 1 9 16 2 9 2 9 12 15 12 15 8 10 17 8 10 17 7 10 17 7 10 17 7 10 17 2 6 2 6 2 6 13 14 13 14 4 5 4 5 1 18 19 1 18 19 3 22 23 3 22 23 60.9934 156.3969 -66.4111 -46.6891 -168.957 75.8411 63.1484 -177.1635 -61.121 -0.0419 179.9445 126.3329 9.6509 -104.8153 -53.5989 -170.2809 75.2529 174.5409 -9.5638 -5.5457 170.3496 14.7694 -168.1018 -165.1273 12.0016 -40.8237 53.9888 -175.7005 -162.8518 -68.0393 62.2714 -6.0899 -117.3848 128.6118 102.9617 -8.3333 -122.3367 -143.8187 104.8864 -9.117 69.9463 -105.7999 -175.311 8.9429 -60.5588 123.6951 4.5767 -176.2415 -172.4228 6.7589 92.8859 -87.1274 -89.9853 90.0014 18.9617 138.3078 -103.37 -160.3115 -40.9655 77.3568 -119.6816 121.4797 1.4602 59.5812 -59.2575 -179.277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 6057 LenP2D= 20305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00404 0.00737 0.00845 0.01145 0.01239 0.01343 0.01532 0.01686 0.01904 0.02243 0.02331 0.02827 0.03476 0.04150 0.04571 0.05233 0.05811 0.06517 0.06696 0.06875 0.07275 0.07583 0.08151 0.08310 0.11103 0.11670 0.12068 0.12721 0.14456 0.15606 0.16019 0.16068 0.16608 0.18295 0.20816 0.21914 0.22200 0.23491 0.24298 0.24680 0.24968 0.25383 0.25756 0.26332 0.27196 0.28925 0.31118 0.33904 0.34060 0.34168 0.34269 0.34342 0.34369 0.34587 0.35790 0.36769 0.41101 0.44228 0.44462 0.45735 0.48592 0.51297 0.52455 0.53935 0.55350 0.66099 0.95147 0.99098 RFO step: Lambda=-6.21172702D-07. 1 2 3 0.00131518 0.00000120 0.00000000 0.00000225 0.00000204 0.00000204 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.57644 3.59588 2.34362 2.77274 1.88611 2.62209 1.88063 2.38515 2.78713 2.70964 2.66544 2.70542 1.92589 1.92120 2.99696 2.07980 2.99975 2.08478 2.60963 2.81365 2.86201 2.88903 2.09002 2.09109 2.08493 2.09397 1.62915 1.83846 1.91262 1.65645 2.18956 2.34937 2.06051 2.06244 2.02216 1.93131 1.98938 1.90785 1.55294 1.99390 2.06484 2.07753 2.09337 1.91381 1.48293 1.92803 1.93209 2.30946 2.39362 1.57762 2.11614 2.04072 2.12625 2.16364 2.13025 1.98929 2.06340 1.82124 1.88466 1.88687 1.92425 1.87279 1.94925 1.83240 1.93688 1.91466 1.93241 1.89495 2.12873 1.96387 2.19057 0.93512 2.65328 -1.27551 -0.71095 -2.80703 1.48750 1.26321 -2.94620 -0.90217 0.11595 -3.02084 1.89260 -0.12017 -2.22858 -0.86295 -2.87572 1.29905 -2.95387 0.12004 -0.25769 2.81622 0.24554 -2.90884 -2.34104 0.78776 -1.10367 0.67245 2.93626 2.60004 -1.90702 0.35679 0.27240 -1.85013 2.50908 2.23105 0.10852 -1.81545 -2.00694 2.15373 0.22975 0.84867 -2.21935 2.95639 -0.11163 -1.40699 1.80819 0.09223 -3.05412 -3.03595 0.10089 0.47504 -2.66155 -2.67941 0.46718 0.27357 2.33532 -1.90558 -2.86362 -0.80186 1.24042 -1.43035 2.82865 0.73755 1.70693 -0.31726 -2.40835 0.00003 -0.00003 -0.00011 0.00018 0.00016 -0.00017 -0.00003 0.00008 0.00004 0.00007 -0.00021 -0.00002 0.00000 -0.00001 0.00016 0.00000 0.00010 -0.00003 0.00001 0.00003 0.00011 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00002 -0.00001 0.00000 0.00005 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00008 0.00008 -0.00017 -0.00005 -0.00005 0.00010 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00006 0.00001 -0.00007 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00007 0.00008 -0.00001 -0.00006 -0.00003 -0.00006 0.00003 0.00011 -0.00004 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00006 -0.00001 0.00005 0.00010 0.00004 -0.00004 -0.00005 0.00004 0.00000 0.00002 -0.00012 -0.00017 0.00016 0.00003 0.00003 -0.00021 -0.00008 -0.00001 -0.00005 0.00001 -0.00031 0.00005 0.00004 0.00009 0.00011 -0.00003 0.00004 0.00004 0.00006 0.00000 -0.00012 0.00000 -0.00009 -0.00001 0.00009 0.00003 -0.00012 -0.00012 0.00015 -0.00004 -0.00018 0.00010 -0.00010 0.00008 0.00006 0.00007 -0.00012 -0.00003 0.00004 0.00002 0.00008 0.00001 -0.00004 0.00008 -0.00004 0.00022 0.00014 0.00006 -0.00090 -0.00097 -0.00105 0.00043 0.00037 0.00038 -0.00022 0.00008 0.00023 0.00054 0.00037 0.00055 0.00087 0.00070 0.00079 -0.00054 0.00052 -0.00081 -0.00063 -0.00082 -0.00027 -0.00045 0.00040 0.00048 0.00038 0.00065 0.00074 0.00064 -0.00039 -0.00046 -0.00036 -0.00041 -0.00049 -0.00038 -0.00025 -0.00033 -0.00022 -0.00095 0.00049 -0.00094 0.00050 -0.00092 0.00052 -0.00026 0.00034 -0.00006 0.00053 0.00076 0.00107 0.00058 0.00089 0.00105 0.00112 0.00128 0.00050 0.00057 0.00073 -0.00048 -0.00039 -0.00045 0.00006 0.00015 0.00009 0.00006 -0.00002 -0.00006 0.00027 0.00024 -0.00018 -0.00006 0.00004 -0.00010 -0.00014 -0.00039 -0.00021 -0.00004 -0.00007 0.00054 0.00001 0.00037 -0.00005 0.00008 -0.00005 0.00031 0.00009 0.00000 0.00003 -0.00007 0.00010 -0.00024 -0.00021 -0.00002 0.00029 -0.00027 0.00071 0.00020 0.00041 0.00048 -0.00022 0.00003 -0.00015 -0.00011 0.00011 0.00032 0.00028 -0.00027 0.00028 -0.00012 -0.00027 -0.00003 0.00018 -0.00014 -0.00004 -0.00005 0.00028 -0.00023 -0.00007 -0.00007 0.00014 0.00009 0.00033 -0.00003 -0.00013 -0.00017 -0.00007 -0.00013 -0.00001 -0.00006 0.00030 -0.00009 0.00001 0.00015 -0.00015 0.00000 0.00073 0.00050 0.00085 0.00044 0.00031 0.00024 0.00073 0.00102 0.00099 -0.00119 -0.00068 0.00007 0.00012 -0.00022 -0.00165 -0.00161 -0.00194 -0.00019 -0.00011 0.00141 0.00149 0.00111 0.00076 -0.00110 -0.00146 -0.00066 -0.00081 -0.00081 -0.00284 -0.00298 -0.00298 -0.00015 0.00016 0.00024 -0.00044 -0.00013 -0.00004 -0.00030 0.00002 0.00010 0.00005 -0.00007 0.00024 0.00013 -0.00009 -0.00020 0.00033 0.00026 0.00070 0.00063 -0.00084 -0.00030 -0.00119 -0.00065 -0.00099 -0.00061 -0.00086 -0.00092 -0.00054 -0.00079 0.00202 0.00192 0.00178 0.00195 0.00186 0.00171 0.00005 -0.00005 -0.00013 0.00035 0.00023 -0.00025 -0.00009 -0.00002 -0.00007 -0.00003 -0.00043 -0.00020 -0.00002 -0.00005 0.00052 0.00000 0.00043 -0.00006 0.00014 0.00005 0.00036 0.00006 -0.00005 0.00006 -0.00007 0.00013 -0.00035 -0.00038 0.00015 0.00032 -0.00023 0.00050 0.00012 0.00041 0.00043 -0.00021 -0.00028 -0.00009 -0.00007 0.00020 0.00043 0.00025 -0.00023 0.00032 -0.00006 -0.00027 -0.00014 0.00018 -0.00022 -0.00005 0.00004 0.00031 -0.00036 -0.00018 0.00008 0.00010 -0.00009 0.00042 -0.00013 -0.00005 -0.00011 0.00000 -0.00025 -0.00004 -0.00001 0.00032 -0.00001 0.00001 0.00011 -0.00008 -0.00004 0.00095 0.00064 0.00091 -0.00046 -0.00066 -0.00081 0.00116 0.00139 0.00137 -0.00141 -0.00060 0.00030 0.00066 0.00016 -0.00110 -0.00075 -0.00124 0.00060 -0.00065 0.00193 0.00068 0.00048 -0.00006 -0.00137 -0.00191 -0.00027 -0.00033 -0.00042 -0.00218 -0.00224 -0.00234 -0.00055 -0.00030 -0.00012 -0.00085 -0.00061 -0.00042 -0.00055 -0.00031 -0.00012 -0.00090 0.00043 -0.00070 0.00063 -0.00101 0.00032 0.00008 0.00060 0.00064 0.00116 -0.00007 0.00077 -0.00061 0.00023 0.00006 0.00052 0.00042 -0.00042 0.00004 -0.00006 0.00154 0.00154 0.00133 0.00201 0.00201 0.00180 3.57649 3.59583 2.34349 2.77309 1.88635 2.62185 1.88054 2.38513 2.78706 2.70961 2.66501 2.70522 1.92587 1.92114 2.99748 2.07981 3.00018 2.08472 2.60976 2.81370 2.86236 2.88909 2.08997 2.09116 2.08487 2.09410 1.62880 1.83808 1.91277 1.65677 2.18933 2.34987 2.06063 2.06284 2.02259 1.93110 1.98911 1.90776 1.55288 1.99410 2.06526 2.07778 2.09314 1.91413 1.48287 1.92776 1.93194 2.30964 2.39339 1.57757 2.11618 2.04103 2.12590 2.16345 2.13033 1.98940 2.06331 1.82166 1.88453 1.88682 1.92414 1.87279 1.94899 1.83236 1.93687 1.91498 1.93239 1.89496 2.12884 1.96380 2.19053 0.93607 2.65392 -1.27460 -0.71141 -2.80769 1.48669 1.26438 -2.94481 -0.90080 0.11454 -3.02144 1.89290 -0.11952 -2.22842 -0.86405 -2.87647 1.29781 -2.95327 0.11939 -0.25576 2.81691 0.24602 -2.90890 -2.34241 0.78586 -1.10393 0.67213 2.93584 2.59786 -1.90926 0.35445 0.27185 -1.85043 2.50897 2.23019 0.10791 -1.81588 -2.00749 2.15342 0.22963 0.84776 -2.21892 2.95569 -0.11099 -1.40799 1.80851 0.09230 -3.05352 -3.03531 0.10205 0.47497 -2.66077 -2.68002 0.46741 0.27363 2.33584 -1.90516 -2.86404 -0.80182 1.24036 -1.42881 2.83019 0.73888 1.70894 -0.31525 -2.40655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000049 0.006436 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.079018e-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 R24 R25 R26 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 8 13 10 14 24 15 25 15 8 10 11 9 20 21 9 16 10 17 12 15 13 14 18 19 22 23 1.8926 1.9029 1.2402 1.4673 0.9981 1.3876 0.9952 1.2622 1.4749 1.4339 1.4105 1.4316 1.0191 1.0167 1.5859 1.1006 1.5874 1.1032 1.381 1.4889 1.5145 1.5288 1.106 1.1066 1.1033 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 14 15 8 8 10 9 9 20 1 1 1 6 6 9 7 7 7 8 8 10 2 2 6 6 6 12 11 11 13 1 1 1 12 12 18 3 3 3 12 12 22 4 4 5 1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 13 24 25 10 11 11 20 21 21 6 9 16 9 16 16 8 10 17 10 17 17 6 9 9 12 15 15 13 14 14 12 18 19 18 19 19 12 22 23 22 23 23 5 11 11 93.3435 105.3361 109.5852 94.9074 125.4524 134.6088 118.0586 118.169 115.8611 110.6558 113.9831 109.3118 88.977 114.2418 118.3064 119.0335 119.9412 109.653 84.9655 110.4678 110.7006 132.3221 137.1441 90.391 121.2461 116.9244 121.8253 123.9672 122.0543 113.978 118.2241 104.3494 107.9833 108.1099 110.2515 107.303 111.6836 104.989 110.975 109.7018 110.7187 108.5724 121.9672 112.5217 125.5105 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 13 13 13 8 8 8 24 24 24 25 25 10 10 10 11 11 11 8 8 11 11 8 8 10 10 20 20 20 21 21 21 1 1 1 6 6 6 16 16 16 7 7 8 8 17 17 6 6 15 15 6 6 12 12 11 11 11 14 14 14 11 11 11 13 13 1 1 1 1 1 1 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 8 8 8 13 13 13 14 14 14 15 15 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 6 9 16 12 18 19 12 22 23 5 11 1 9 16 1 9 16 2 9 2 9 12 15 12 15 8 10 17 8 10 17 7 10 17 7 10 17 7 10 17 2 6 2 6 2 6 13 14 13 14 4 5 4 5 1 18 19 1 18 19 3 22 23 3 22 53.5784 152.0216 -73.0815 -40.7346 -160.8307 85.2275 72.3769 -168.8047 -51.6907 6.6435 -173.0816 108.4381 -6.8854 -127.6882 -49.4433 -164.7668 74.4304 -169.2443 6.8781 -14.7646 161.3577 14.0685 -166.664 -134.1319 45.1356 -63.2355 38.5288 168.2356 148.9716 -109.2641 20.4426 15.6071 -106.0044 143.7598 127.8295 6.218 -104.0178 -114.9891 123.3994 13.1637 48.625 -127.1592 169.3886 -6.3957 -80.6143 103.6015 5.2843 -174.988 -173.947 5.7807 27.2181 -152.4954 -153.519 26.7675 15.6742 133.8042 -109.1819 -164.0732 -45.9432 71.0707 -81.9528 162.0698 42.2587 97.8 -18.1774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1615999999999 AuxInfo=1/0/N:14,13,12,9,11,10,8,15,7,6,3,2,4,5,1/CRV:3.3,5.3,6.3,8.3,12.1,14.1/rA:25SO1OOO1NNCCC3C3C3CCC3HHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s11;s1s12;s3s12;s4s5s11;s8;s9;s13;s13;s7;s7;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.649182 0.000000 4.408037 6.509322 0.000000 5.347865 3.764873 4.626253 0.000000 5.125099 3.445972 4.170468 2.287052 0.000000 2.654959 2.357778 4.607692 3.107231 3.166688 0.000000 2.976348 3.241763 6.682725 5.999869 5.448708 2.996646 0.000000 1.807241 3.308251 5.115269 4.334057 4.573697 1.451513 2.529710 0.000000 2.851803 2.567571 6.338844 4.969036 4.936520 2.052788 1.459425 1.544423 0.000000 3.503285 1.208925 5.838667 3.702120 3.577638 1.350721 2.488945 2.101850 1.555385 0.000000 3.108194 3.219797 3.468657 2.300798 2.377165 1.357878 4.194580 2.478282 3.396207 2.537931 0.000000 2.824029 4.514205 2.384434 3.136838 3.245540 2.366178 4.826543 2.888392 4.166221 3.689797 1.354362 0.000000 1.824898 5.230750 2.893779 4.548791 4.619551 2.907358 4.553436 2.645202 4.078520 4.178910 2.537982 1.527052 0.000000 4.149633 5.724300 1.412038 3.427412 3.580530 3.780017 6.294820 4.383772 5.664925 5.055458 2.536869 1.509909 2.518372 0.000000 4.531016 3.224538 3.920181 1.347693 1.214720 2.411903 5.146421 3.779679 4.366079 3.083779 1.470379 2.464986 3.891469 2.982924 0.000000 2.481166 3.903142 5.495618 4.422743 5.163195 2.129488 3.415144 1.096629 2.227342 2.771428 2.936865 3.213692 2.923025 4.588159 4.187437 0.000000 3.670358 3.016960 7.263184 5.496950 5.766438 2.876399 2.152055 2.232338 1.094216 2.232963 4.213711 4.998020 4.869310 6.481473 5.111769 2.447659 0.000000 2.366478 6.073942 2.468213 5.308050 5.094326 3.833966 5.187444 3.614290 4.950095 5.067716 3.337136 2.172424 1.094033 2.647815 4.548369 3.971731 5.799779 0.000000 2.412909 5.790851 3.483460 4.834410 5.355238 3.437965 5.141458 2.941358 4.474276 4.698162 3.133834 2.152482 1.095630 2.901393 4.459654 2.803733 5.072677 1.766295 0.000000 2.642003 3.446906 6.011471 5.871297 5.012139 2.935292 1.019344 2.688668 2.095659 2.710185 3.900872 4.410693 4.149292 5.799241 4.847679 3.727063 3.019724 4.626658 4.908568 0.000000 3.974561 3.198359 7.457418 6.445781 5.755484 3.645519 1.019129 3.415223 2.088836 2.806738 4.850483 5.631901 5.501417 7.073417 5.594355 4.257252 2.522474 6.122787 6.120190 1.629320 0.000000 4.541782 6.440658 2.042169 3.907019 4.528986 4.378492 6.915007 4.760395 6.169954 5.695516 3.244240 2.144545 2.756009 1.095047 3.774943 4.728462 6.876895 2.888465 2.717843 6.508845 7.755258 0.000000 4.983494 5.675893 2.039864 2.863364 3.060964 4.070490 6.777418 4.950379 6.085419 5.216103 2.718622 2.190021 3.492314 1.093325 2.581179 5.159410 6.882316 3.699795 3.875709 6.299438 7.457160 1.761520 0.000000 4.428885 6.133155 0.972631 4.584147 3.651698 4.462908 6.375716 5.123526 6.169183 5.569994 3.365911 2.564515 3.215889 1.944128 3.663334 5.672526 7.161094 2.829061 4.017509 5.623301 7.064476 2.843221 2.285434 0.000000 6.270983 4.200677 5.206837 0.980923 2.437227 3.963406 6.744321 5.253089 5.756985 4.379723 3.183156 4.007797 5.468271 4.094847 1.942601 5.364899 6.258380 6.165381 5.779316 6.604050 7.094315 4.587446 3.328791 5.095613 0.000000 0.7188477 0.5180938 0.3409294 -14.06468 -13.99546 -10.06051 -10.00900 -9.98486 -9.97223 -9.96319 -9.96028 -9.94149 -9.93695 -7.69912 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09547 -18.83568 -18.78859 -18.77200 -18.76206 -14.06468 -13.99546 -10.06051 -10.00900 -9.98486 -9.97223 -9.96319 -9.96028 -9.94149 -9.93695 -7.69912 -5.72193 -5.71779 -5.70743 -1.06363 -1.00506 -0.97989 -0.96634 -0.94967 -0.83743 -0.79041 -0.76656 -0.69660 -0.66578 -0.64144 -0.61759 -0.57448 -0.56551 -0.52043 -0.49117 -0.48525 -0.47008 -0.44682 -0.43823 -0.43700 -0.43458 -0.41773 -0.41444 -0.40170 -0.39636 -0.39093 -0.37604 -0.36201 -0.35303 -0.33465 -0.32174 -0.30538 -0.29925 -0.29079 -0.25624 -0.25051 -0.24099 -0.21859 -0.20766 -0.18976 -0.06945 -0.06747 -0.00444 -0.00189 0.02524 0.02962 0.04988 0.07265 0.07657 0.08212 0.10120 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4.518478 3.232766 1.488919 2.508475 3.925858 2.980440 0.000000 2.484110 4.226823 5.800692 4.436169 5.428817 2.172450 3.374195 1.100585 2.319861 3.000205 3.040185 3.325551 3.023931 4.722233 4.294073 0.000000 3.801865 3.134416 7.295622 4.679522 6.253089 2.786696 2.080649 2.226176 1.103221 2.230471 4.184113 5.035696 4.983825 6.519919 5.035991 2.504943 0.000000 2.426364 5.759188 3.124893 5.691057 4.850607 3.854327 5.396708 3.711330 5.012784 4.927511 3.316575 2.135016 1.105992 2.676277 4.540431 4.075782 5.896827 0.000000 2.479015 5.903975 4.011349 5.429089 5.119343 3.568048 5.367791 3.145144 4.698588 4.856273 3.208569 2.162960 1.106558 2.903896 4.531120 3.011717 5.319481 1.782048 0.000000 2.954872 3.405069 6.795022 5.866391 6.539484 3.516172 1.019138 2.965566 2.112073 2.841354 4.599827 5.058139 4.630580 6.501001 5.637350 3.898588 2.987574 5.052761 5.358143 0.000000 4.078185 3.832912 8.156496 6.342635 7.520685 4.180641 1.016655 3.470594 2.111255 3.289338 5.508743 6.159691 5.783392 7.671980 6.457964 4.102747 2.312577 6.400165 6.311989 1.725142 0.000000 4.460885 6.591112 2.051224 5.269867 3.955370 4.577486 7.177542 4.954861 6.384637 5.898112 3.420290 2.166060 2.567878 1.103300 4.040998 5.034252 7.086403 2.476677 2.608314 6.989381 8.176834 0.000000 5.085229 5.901781 2.131830 3.896765 2.572437 4.121160 7.238841 4.937872 6.203866 5.389794 2.773220 2.182600 3.398996 1.108080 2.776831 5.014951 6.776136 3.711870 3.569470 7.165318 8.186528 1.795516 0.000000 5.237904 5.394177 0.998089 4.142340 2.008525 4.371277 7.093900 5.404088 6.333837 5.244273 3.064108 2.718239 3.895980 1.980834 2.800599 5.918485 7.138341 3.801720 4.603619 6.737971 8.046457 2.853357 2.300043 0.000000 6.327665 3.609133 5.142294 0.995188 2.395903 3.677642 6.505569 5.091316 5.307249 3.893843 3.252972 4.424775 5.791079 4.815100 1.959964 5.428618 5.526645 6.478180 6.314757 6.651775 7.122270 5.863566 4.340580 4.384803 0.000000 0.7626777 0.4650041 0.3191375 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 6020 LenP2D= 20035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.50D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1117.94674483832 -1117.76773223943 0.179012598890 -1118.17103657244 -0.403304333006 -1118.13717436307 0.033862209365 -1118.23098013609 -0.093805773023 -1118.27952463075 -0.048544494656 -1118.28040273709 -0.000878106344 -1118.28056779057 -0.000165053473 -1118.28061468638 -0.000046895808 -1118.28061631146 -0.000001625081 -1118.28069042453 -0.000074113070 -1118.28069070587 -0.000000281342 -1118.28069064899 0.000000056881 -1118.28069099354 -0.000000344550 -1118.28069101934 -0.000000025799 -1118.28069102125 -0.000000001910 -1118.28069102139 -0.000000000148 -1118.28069102140 -0.000000000008 -1118.28069102142 -0.000000000015 -1118.28069102 19 1.115518214407e+03 -4.998331084835e+03 1.581715472655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98247744e-01 -5.39942610e-03 9.40407191e-01 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014973760 0.033560398 -0.013047597 0.009930228 -0.059262208 -0.018274070 -0.023779745 0.028871216 -0.016136100 -0.007001119 -0.011232976 0.030667928 -0.009960259 -0.026603702 -0.046091813 -0.033572162 0.004225965 0.020436580 0.010360479 0.004478518 -0.001690270 0.013687084 0.000606128 0.000908846 0.020156516 -0.005954312 -0.003349613 0.028888815 0.024464121 0.008061525 -0.022882770 0.007218339 -0.003153679 -0.006526811 0.018791196 0.004979136 -0.012160899 -0.011380813 0.007345926 0.014597008 -0.018588149 0.015822125 0.009040397 0.020182587 0.013305259 -0.003245058 0.005278451 0.002644633 0.007456108 0.004749390 -0.001534681 -0.006325343 0.000349885 -0.003241671 -0.001504187 0.003664011 0.006521024 -0.011028709 0.005813621 -0.000148767 0.011627784 -0.003966386 0.004623846 -0.004655731 0.005813617 0.002235208 0.001881750 -0.013000318 0.005973422 0.003269954 -0.004099887 -0.015579767 -0.003227091 -0.013978691 -0.001277432 0.059262208 0.015969014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.32600138181 -1118.32605390361 -0.000052521798 -1118.32605030628 0.000003597329 -1118.32605470401 -0.000004397724 -1118.32605481146 -0.000000107449 -1118.32605483999 -0.000000028533 -1118.32605484305 -0.000000003060 -1118.32605484359 -0.000000000538 -1118.32605484358 0.000000000005 -1118.32605484358 -0.000000000002 -1118.32605484359 -0.000000000005 -1118.32605484 11 1.114088182148e+03 -4.947687648286e+03 1.557651287400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.094677 -18.829634 -18.789216 -18.769072 -18.752507 -14.061280 -13.999931 -10.063311 -10.016303 -9.982791 -9.982440 -9.971469 -9.958524 -9.954270 -9.952760 -7.695364 -5.718333 -5.714890 -5.703859 -1.039266 -0.978718 -0.957273 -0.921827 -0.916968 -0.829872 -0.778785 -0.744262 -0.681500 -0.649301 -0.625013 -0.605013 -0.567644 -0.550805 -0.507716 -0.488554 -0.467190 -0.461070 -0.446676 -0.433082 -0.422975 -0.421774 -0.413762 -0.407018 -0.399168 -0.389746 -0.374486 -0.364389 -0.354977 -0.351370 -0.335262 -0.315878 -0.300577 -0.291694 -0.276519 -0.255072 -0.248109 -0.224433 -0.217001 -0.207723 -0.195760 -0.110059 -0.055737 -0.016644 -0.005281 0.011674 0.028031 0.062417 0.064802 0.075089 0.079630 0.095987 0.100958 0.107901 0.115278 0.130804 0.138950 0.147374 0.150869 0.161624 0.179178 0.185191 0.196109 0.201156 0.203931 0.226492 0.238277 0.249899 0.254842 0.272838 0.285968 0.296434 0.299151 0.306261 0.323487 0.332974 0.336734 0.342374 0.346276 0.368422 0.373475 0.383611 0.396355 0.410680 0.421412 0.428774 0.444990 0.453465 0.469404 0.481750 0.489429 0.508103 0.532923 0.540987 0.545779 0.557382 0.596019 0.609879 0.610396 0.628186 0.642482 0.654751 0.673580 0.680975 0.728431 0.741394 0.747324 0.761926 0.790662 0.801987 0.814773 0.830753 0.857789 0.869390 0.910022 0.919908 0.929558 0.946641 0.957539 0.961892 0.978468 0.987077 1.005385 1.014372 1.045674 1.064827 1.069667 1.119308 1.131788 1.161863 1.170068 1.218134 1.244639 1.286918 1.404913 1.496589 1.562180 1.646552 1.682515 1.725685 5.135786 5.149769 5.258487 7.392145 22.291159 22.424185 22.499587 22.511753 22.576583 22.588264 22.604404 22.704428 31.455824 31.503020 41.433735 41.505497 41.516873 41.535618 191.631599 121.096235 29.115675 29.117034 29.116871 29.118641 22.043871 22.048890 15.956687 15.956510 15.957907 15.955145 15.958712 15.958787 15.955770 15.956376 18.393120 17.454155 17.459303 17.474004 2.499434 2.489136 2.821484 2.460381 2.113363 1.835177 1.671733 1.785848 1.801907 1.780711 1.699396 1.751344 1.926843 1.645443 1.601235 1.337319 1.524207 1.590511 1.654458 1.716630 1.907781 1.540803 1.606593 1.566134 1.559063 1.454809 1.540494 1.962201 1.695411 2.039874 1.709868 1.807963 2.055851 2.255798 1.948210 2.463988 2.222295 1.963973 2.074888 1.926833 1.941005 1.974087 2.194111 2.045721 2.260197 2.144646 1.606884 1.620089 1.542286 1.594975 1.527431 1.482487 1.761179 1.802189 1.797390 1.364547 1.763100 1.731536 1.488722 1.734192 1.512043 2.051286 1.817544 1.867682 1.775381 1.771455 1.516607 1.815788 1.691272 1.801609 1.661142 1.587778 2.118783 1.978231 1.988612 2.011125 1.562824 1.644954 2.017216 1.832157 2.518800 1.889948 2.054034 1.928150 1.892939 1.735881 2.660196 1.996158 2.362267 1.920864 2.392033 1.803215 3.003906 2.490248 2.683548 3.153763 2.429343 2.314616 2.606767 2.259471 2.473855 2.382829 2.463397 2.191062 2.608135 2.550146 2.518401 2.760296 2.779132 2.679554 2.805374 2.783058 2.840042 2.836694 2.699572 3.054037 2.922379 3.043877 3.096139 3.071041 2.782305 2.697756 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6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74108 1.22730 0.97834 1.00797 1.08021 0.86618 1.78932 1.79908 1.80586 0.21261 0.21116 0.21014 0.57894 0.70309 0.79006 0.38307 0.61346 0.78650 1.13254 0.85913 0.98184 0.84264 1.28629 1.05114 1.03567 0.41854 0.26201 0.30233 1.13238 0.85945 0.94837 0.91144 1.27855 1.11900 1.03154 0.52196 0.32325 0.30922 1.13236 0.85936 0.95543 0.89328 1.21877 0.99910 1.22843 0.43246 0.20820 0.46516 1.13251 0.85919 0.97006 0.87458 1.04306 1.28819 1.04929 0.25220 0.45032 0.35288 1.15931 0.83083 0.83125 0.72699 0.95926 1.00310 1.09830 0.06503 0.16608 0.32229 1.15910 0.83143 0.81744 0.73209 0.95015 1.17259 1.01232 0.16246 0.49405 0.25640 1.17447 0.81403 0.72346 0.75984 0.84265 0.77856 0.92945 0.06542 0.06497 0.31762 1.17440 0.81408 0.73482 0.58861 0.88052 0.82462 0.87429 0.11773 0.09376 0.08973 1.17470 0.81393 0.79864 0.29499 0.84107 0.82892 0.76675 0.12847 0.10036 0.13298 1.17429 0.81407 0.75568 0.34522 0.82239 0.91470 0.86576 -0.06214 -0.03436 0.21569 1.17446 0.81394 0.75910 0.38628 0.90781 0.89035 0.74259 -0.12531 -0.09974 0.20805 1.17430 0.81415 0.70939 0.87328 0.81248 0.89793 0.94694 0.16400 0.17175 0.25928 1.17438 0.81417 0.73635 0.70357 0.85132 0.97733 0.77070 0.11302 0.24130 0.08464 1.17462 0.81385 0.80594 0.23727 0.81706 0.87452 0.75305 0.10749 0.12486 0.14520 0.51306 0.17268 0.51367 0.21918 0.50195 0.20101 0.50477 0.21359 0.49393 0.20169 0.49815 0.20401 0.51664 0.25961 0.51149 0.27630 0.47068 0.15612 0.47009 0.13767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N N C C C C C C C C H H H H H H H H H H 0.215652 -0.172143 -0.435152 -0.392550 -0.272271 -0.162442 -0.588036 -0.470470 -0.192546 0.119195 0.188700 0.342472 -0.823499 -0.466767 0.146139 0.314260 0.267155 0.297038 0.281643 0.304377 0.297840 0.223745 0.212218 0.373206 0.392236 0.00000 8.09353914e-01 1.95686639e-01 1.37006288e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0572 0.4974 3.4824 4.0751 -94.4216 -93.7259 -94.4427 2.5554 -6.1525 -1.7481 -0.2249 0.4708 -0.2459 2.5554 -6.1525 -1.7481 121.5443 -106.5212 11.3153 -36.1690 -18.0356 27.9695 12.3522 -13.2873 15.5726 -17.6886 -2399.7696 -1392.3023 -287.6017 -54.5346 -123.9121 -116.9090 -56.0026 4.1811 -10.4061 -734.8731 -452.9666 -315.3840 -14.8567 -14.5784 -2.6664 0 -1118.3260548 3.119E-9 1.023E-4 -0.1671737,0.350026,-0.1828523,1.8998424,-4.5742042,-1.2996484 C01 [X(C8H10N2O4S1)] 0.8093539 0.1956866 1.3700629 @ -0.000007286 0.000014271 -0.000013611 0.000009537 0.000124384 0.000026227 -0.000047517 0.000099384 -0.000153799 -0.000073837 0.000107054 -0.000110189 -0.000045868 0.000030404 -0.000099549 -0.000221191 0.000069224 -0.000110276 0.000029305 -0.000073308 -0.000041940 -0.000142926 0.000019214 0.000188417 0.000263290 0.000102734 -0.000109806 -0.000038079 -0.000329116 -0.000003407 0.000357723 0.000038413 0.000085024 -0.000172470 -0.000099257 -0.000040757 0.000141503 0.000110053 -0.000063206 0.000077854 0.000096818 0.000184207 0.000051962 -0.000160207 0.000142882 -0.000030840 0.000039392 -0.000006046 -0.000060469 -0.000013256 0.000008675 -0.000026922 -0.000016707 0.000024066 0.000007811 0.000005927 0.000018725 -0.000027825 -0.000005228 0.000011121 -0.000003153 0.000027802 0.000036482 -0.000026839 -0.000018201 -0.000023206 -0.000006863 -0.000031215 0.000026797 0.000002177 -0.000168079 -0.000022234 -0.000009077 0.000029502 0.000045405 220.1615999999999 AuxInfo=1/0/N:14,13,12,9,11,10,8,15,7,6,3,2,4,5,1/CRV:3.3,5.3,6.3,8.3,12.1,14.1/rA:25SO1OOO1NNCCC3C3C3CCC3HHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s11;s1s12;s3s12;s4s5s11;s8;s9;s13;s13;s7;s7;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000085897 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1615999999999 0 1 AuxInfo=1/0/N:14,13,12,9,11,10,8,15,7,6,3,2,4,5,1/CRV:3.3,5.3,6.3,8.3,12.1,14.1/rA:25SO1OOO1NNCCC3C3C3CCC3HHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s11;s1s12;s3s12;s4s5s11;s8;s9;s13;s13;s7;s7;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22835.inp" -scrdir="/scratch/" chk=000085897-Freq.chk nprocshared=8 mem=31GB #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 000085897 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 32 16 16 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 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 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 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| 0.000347 0.000094 0.014493 0.004566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.066032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1157.6221435820 178 412 178 60 60 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1615999999999 AuxInfo=1/0/N:14,13,12,9,11,10,8,15,7,6,3,2,4,5,1/CRV:3.3,5.3,6.3,8.3,12.1,14.1/rA:25SO1OOO1NNCCC3C3C3CCC3HHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s11;s1s12;s3s12;s4s5s11;s8;s9;s13;s13;s7;s7;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.501534 0.000000 4.927939 5.910020 0.000000 5.399700 3.085024 4.768701 0.000000 5.516622 4.300517 2.824792 2.317925 0.000000 2.779642 2.447183 4.557443 2.725488 3.621197 0.000000 3.112885 3.343394 7.165733 5.680365 6.676558 3.329859 0.000000 1.892571 3.374032 5.361323 4.115457 4.974301 1.474885 2.601650 0.000000 2.921808 2.635192 6.462525 4.432756 5.661845 2.146370 1.431647 1.585920 0.000000 3.450851 1.240190 5.577631 3.103435 4.327440 1.433878 2.614957 2.143157 1.587397 0.000000 3.252009 3.269909 3.262456 2.392661 2.448079 1.410493 4.601042 2.564771 3.532580 2.624140 0.000000 2.939460 4.480417 2.479469 3.642348 2.997292 2.432543 5.176965 2.996593 4.299871 3.732949 1.380957 0.000000 1.902857 5.110449 3.391585 4.927349 4.481169 2.961385 4.788351 2.760934 4.193168 4.159222 2.556925 1.514509 0.000000 4.299072 5.682975 1.467269 4.259137 2.864339 3.846538 6.684436 4.510431 5.812258 5.107225 2.546616 1.528811 2.552037 0.000000 4.707813 3.387782 3.388733 1.387551 1.262166 2.471495 5.640539 3.867071 4.518478 3.232766 1.488918 2.508475 3.925858 2.980440 0.000000 2.484109 4.226823 5.800691 4.436169 5.428817 2.172450 3.374195 1.100585 2.319861 3.000205 3.040185 3.325551 3.023930 4.722234 4.294073 0.000000 3.801865 3.134415 7.295621 4.679522 6.253089 2.786695 2.080649 2.226175 1.103221 2.230471 4.184112 5.035696 4.983825 6.519919 5.035990 2.504943 0.000000 2.426364 5.759189 3.124893 5.691058 4.850607 3.854328 5.396708 3.711331 5.012783 4.927511 3.316576 2.135017 1.105993 2.676278 4.540431 4.075782 5.896827 0.000000 2.479014 5.903975 4.011348 5.429088 5.119343 3.568048 5.367792 3.145144 4.698588 4.856273 3.208569 2.162959 1.106557 2.903895 4.531120 3.011717 5.319481 1.782048 0.000000 2.954872 3.405069 6.795021 5.866390 6.539483 3.516172 1.019139 2.965565 2.112072 2.841353 4.599827 5.058138 4.630580 6.501001 5.637349 3.898588 2.987573 5.052761 5.358143 0.000000 4.078185 3.832912 8.156496 6.342634 7.520685 4.180641 1.016654 3.470593 2.111255 3.289338 5.508743 6.159691 5.783392 7.671980 6.457964 4.102747 2.312577 6.400165 6.311989 1.725143 0.000000 4.460885 6.591112 2.051224 5.269866 3.955370 4.577486 7.177543 4.954861 6.384636 5.898112 3.420291 2.166060 2.567879 1.103300 4.040998 5.034252 7.086403 2.476678 2.608314 6.989380 8.176834 0.000000 5.085229 5.901782 2.131830 3.896766 2.572437 4.121161 7.238842 4.937872 6.203866 5.389794 2.773221 2.182600 3.398997 1.108080 2.776831 5.014951 6.776137 3.711870 3.569470 7.165318 8.186528 1.795515 0.000000 5.237903 5.394178 0.998089 4.142340 2.008525 4.371277 7.093900 5.404088 6.333837 5.244272 3.064108 2.718239 3.895980 1.980834 2.800599 5.918485 7.138340 3.801720 4.603618 6.737970 8.046457 2.853357 2.300043 0.000000 6.327665 3.609133 5.142294 0.995188 2.395903 3.677642 6.505570 5.091316 5.307249 3.893844 3.252972 4.424775 5.791080 4.815101 1.959964 5.428619 5.526645 6.478180 6.314756 6.651775 7.122271 5.863565 4.340581 4.384802 0.000000 C8H10N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1615999999999 AuxInfo=1/0/N:14,13,12,9,11,10,8,15,7,6,3,2,4,5,1/CRV:3.3,5.3,6.3,8.3,12.1,14.1/rA:25SO1OOO1NNCCC3C3C3CCC3HHHHHHHHHH/rB:;;;;;;s1s6;s7s8;s2s6s9;s6;s11;s1s12;s3s12;s4s5s11;s8;s9;s13;s13;s7;s7;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7626777 0.4650042 0.3191375 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= 6555 NPrTT= 33240 LenC2= 6020 LenP2D= 20035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.50D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1117.99887494877 -1117.63662391892 0.362251029844 -1118.19038837948 -0.553764460557 -1118.27772590750 -0.087337528017 -1118.31696980979 -0.039243902288 -1118.32483688250 -0.007867072718 -1118.32577522766 -0.000938345159 -1118.32585460343 -0.000079375764 -1118.32588249666 -0.000027893236 -1118.32588553362 -0.000003036953 -1118.32605747091 -0.000171937295 -1118.32605549036 0.000001980554 -1118.32605825599 -0.000002765629 -1118.32605824148 0.000000014509 -1118.32605831394 -0.000000072460 -1118.32605831756 -0.000000003626 -1118.32605831854 -0.000000000971 -1118.32605831858 -0.000000000049 -1118.32605831857 0.000000000015 -1118.32605832 19 1.114088080568e+03 -4.947687327529e+03 1.557651045060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890362. IVT= 116436 IEndB= 116436 NGot= 4160749568 MDV= 4033726787 LenX= 4033726787 LenY= 4033694662 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749136 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.08D-15 1.28D-09 XBig12= 3.42D+02 6.74D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 1.31D+02 1.90D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 5.91D-01 6.17D-02. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 4.57D-04 1.91D-03. 66 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 5.76D-08 2.68D-05. 11 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 5.74D-12 2.73D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 1.18D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.687 12.761 149.114 -1.582 0.831 85.864 273.128 48.567 318.402 -11.122 5.272 166.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926S 2017-06-14T02:15:48.000+02:00 -88.09467 -18.82963 -18.78923 -18.76908 -18.75250 -14.06129 -13.99994 -10.06332 -10.01630 -9.98278 -9.98246 -9.97147 -9.95852 -9.95428 -9.95276 -7.69536 -5.71833 -5.71488 -5.70385 -1.03927 -0.97872 -0.95728 -0.92183 -0.91697 -0.82988 -0.77879 -0.74426 -0.68150 -0.64930 -0.62501 -0.60501 -0.56764 -0.55081 -0.50772 -0.48856 -0.46719 -0.46107 -0.44668 -0.43308 -0.42298 -0.42178 -0.41376 -0.40702 -0.39917 -0.38974 -0.37449 -0.36439 -0.35498 -0.35137 -0.33527 -0.31588 -0.30058 -0.29170 -0.27652 -0.25508 -0.24811 -0.22443 -0.21700 -0.20772 -0.19577 -0.11007 -0.05574 -0.01665 -0.00528 0.01167 0.02803 0.06241 0.06480 0.07507 0.07962 0.09598 0.10096 0.10790 0.11528 0.13080 0.13895 0.14737 0.15086 0.16162 0.17918 0.18518 0.19610 0.20115 0.20392 0.22646 0.23824 0.24988 0.25480 0.27282 0.28595 0.29641 0.29916 0.30626 0.32349 0.33296 0.33670 0.34234 0.34630 0.36842 0.37347 0.38354 0.39634 0.41067 0.42138 0.42881 0.44497 0.45345 0.46939 0.48174 0.48939 0.50805 0.53291 0.54098 0.54578 0.55737 0.59601 0.60987 0.61037 0.62819 0.64248 0.65474 0.67356 0.68096 0.72843 0.74140 0.74730 0.76190 0.79067 0.80197 0.81475 0.83074 0.85777 0.86940 0.91001 0.91991 0.92956 0.94663 0.95754 0.96188 0.97847 0.98707 1.00539 1.01435 1.04566 1.06482 1.06967 1.11930 1.13180 1.16183 1.17005 1.21811 1.24461 1.28692 1.40490 1.49659 1.56218 1.64656 1.68251 1.72567 5.13579 5.14980 5.25852 7.39216 22.29115 22.42418 22.49958 22.51174 22.57658 22.58826 22.60440 22.70441 31.45582 31.50301 41.43373 41.50550 41.51687 41.53561 191.63161 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N N C C C C C C C C H H H H H H H H H H 0.215617 -0.172194 -0.435150 -0.392550 -0.272216 -0.162333 -0.588105 -0.470283 -0.192630 0.119340 0.188394 0.342524 -0.823580 -0.466823 0.146158 0.314247 0.267185 0.297032 0.281649 0.304400 0.297860 0.223746 0.212257 0.373207 0.392249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O N N C C C C C C C C 0.215617 -0.172194 -0.061943 -0.000301 -0.272216 -0.162333 0.014155 -0.156036 0.074555 0.119340 0.188394 0.342524 -0.244899 -0.030820 0.146158 0.00000 8.31022182e-01 -5.35699330e-02 -1.36987249e+00 1.58686724e+02 1.27607220e+01 1.49114488e+02 -1.58214528e+00 8.31336666e-01 8.58638695e+01 -11.8746 -0.0009 0.0011 0.0013 2.9561 6.6027 53.3929 61.8206 94.1013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.2494 61.7820 94.0941 101.7647 120.6701 141.3524 152.7026 192.9900 199.1400 226.0099 245.5731 278.9867 297.5072 351.4198 376.2890 403.4396 442.5096 456.1233 471.7648 523.6307 548.2155 563.0140 609.0135 626.2804 651.6772 664.8478 700.7764 728.5832 743.9844 781.1307 840.7131 870.1208 894.7031 935.9866 944.4046 988.0239 1016.9133 1065.6387 1089.1106 1119.8710 1141.0663 1158.0084 1168.3147 1200.9515 1212.4207 1222.7424 1247.9277 1268.5827 1308.8825 1334.1995 1368.0030 1386.9963 1405.9497 1412.5846 1469.6043 1600.1628 1619.2711 1639.4940 1723.4076 2986.7995 2992.5370 3054.8081 3055.2264 3070.2635 3072.6452 3450.3273 3527.4118 3540.8052 3676.3220 5.7216 7.8047 7.5696 8.1265 5.2018 3.5350 5.0098 2.8592 3.7881 2.8422 1.9765 6.2822 3.2448 5.2940 7.3449 6.0849 1.8686 2.9406 4.5721 2.3322 3.7587 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