Gaussian 09 GINC-KIMIK2029 CBGUSER 000179598 EM64L-G09RevD.01 7-Oct-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 256.1490999999999 0 1 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;;s9s11;s11s12;s10s12;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17675.inp" -scrdir="/scratch/" chk=000179598.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 000179598 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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 1 1 2 5 6 7 8 9 10 11 11 12 12 12 13 14 15 16 17 17 17 2 3 4 11 23 9 9 10 10 13 15 13 14 14 15 17 16 18 16 19 20 21 22 1.6737 1.4436 1.4236 1.7703 0.9755 1.2143 1.2168 1.2174 1.2174 1.4922 1.4876 1.4052 1.381 1.4223 1.4069 1.4798 1.3911 1.1033 1.4098 1.1063 1.099 1.1082 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 6 7 7 8 1 1 13 14 14 15 9 9 11 11 11 12 10 10 12 13 13 15 12 12 12 20 20 21 1 1 1 1 1 1 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 11 4 11 11 23 6 13 13 8 15 15 13 14 14 15 17 17 11 16 16 12 18 18 12 16 16 15 19 19 20 21 22 21 22 22 102.6758 112.8814 100.1621 120.1073 107.4803 111.4005 115.7758 126.929 117.5277 115.5431 125.1737 116.6778 118.1486 123.1964 117.2666 119.5329 117.9111 119.1587 122.9302 119.9309 119.1497 120.9179 121.3801 120.1958 118.4226 122.2659 116.6614 121.0725 119.1832 120.7004 120.1164 114.0435 111.8909 111.806 107.2182 107.2493 104.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 11 2 2 3 3 4 4 5 5 6 6 7 7 8 8 1 1 14 14 1 1 13 13 15 15 17 17 14 14 17 17 14 14 14 15 15 15 9 9 11 11 10 10 12 12 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 11 11 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 23 23 23 13 14 13 14 13 14 11 16 11 16 12 16 12 16 9 16 9 16 12 18 12 18 11 18 11 18 10 16 10 16 20 21 22 20 21 22 15 19 15 19 13 19 13 19 30.9213 -99.8458 141.5987 62.2469 -118.4847 169.1152 -11.6163 -57.3913 121.8771 177.8739 -2.5776 -2.2636 177.2848 178.8755 -0.973 -1.1141 179.0374 -1.7514 178.7082 178.996 -0.5443 -178.8233 1.6365 0.4731 -179.0672 -0.0801 179.468 179.9308 -0.5211 179.9056 -0.2524 -0.1057 179.7363 0.5099 122.4199 -121.3757 -179.4787 -57.5687 58.6358 -179.3262 0.6294 0.2177 -179.8268 -179.965 0.0792 0.1846 -179.7712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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= 7021 NPrTT= 36420 LenC2= 6236 LenP2D= 20745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.79D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00315 0.00545 0.00713 0.01193 0.01553 0.01606 0.01680 0.01830 0.01966 0.02076 0.02083 0.02136 0.05136 0.07269 0.07417 0.09683 0.09876 0.10933 0.11733 0.13058 0.15301 0.15752 0.15928 0.16011 0.16029 0.16564 0.17815 0.18888 0.21901 0.22996 0.23871 0.24092 0.24945 0.25008 0.25245 0.25678 0.26488 0.27606 0.29472 0.32708 0.32758 0.33123 0.33316 0.33648 0.33815 0.34971 0.35518 0.39868 0.40518 0.42854 0.43919 0.46756 0.47462 0.50278 0.57047 0.60324 0.78117 0.87919 0.89079 0.96719 0.99385 1.00237 RFO step: Lambda=-4.72043637D-08. 1 2 3 0.00122149 0.00000140 0.00000000 0.00000133 0.00000002 0.00000002 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 A37 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 3.44169 3.04025 3.04413 3.65510 1.90215 2.42095 2.44415 2.43476 2.43369 2.80601 2.82671 2.66980 2.64243 2.68921 2.69388 2.85439 2.65474 2.07165 2.66128 2.06671 2.08142 2.08535 2.08648 1.81970 1.96269 1.79276 2.11905 1.83199 1.90665 1.83464 2.16622 2.06050 2.05621 2.16890 2.04951 2.06472 2.19834 1.97768 2.10334 2.02029 2.06762 2.19525 2.16038 2.04211 2.07984 2.13268 2.06147 2.08900 2.12851 2.01224 2.14242 2.08768 2.09778 2.09766 1.92419 1.95341 1.93709 1.90417 1.90207 1.84054 3.10988 0.78183 -1.26566 1.26943 -1.96637 -3.11539 -0.06802 -0.81747 2.22991 2.83064 -0.35608 -0.33399 2.76248 2.87262 -0.26394 -0.27960 2.86702 -0.15850 3.02914 3.08355 -0.01200 -3.04903 0.08261 0.00406 3.13569 0.00889 -3.12259 -3.12765 0.02405 3.13245 -0.01456 -0.01461 3.12157 0.13660 2.25943 -1.97265 -2.99939 -0.87655 1.17455 -3.09214 0.03713 0.00650 3.13577 -3.13953 0.01439 0.00714 -3.12213 0.00003 -0.00009 -0.00005 0.00002 0.00005 0.00002 -0.00006 0.00004 0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00019 -0.00003 0.00003 0.00009 0.00008 -0.00007 0.00002 0.00002 0.00003 0.00002 0.00004 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00004 -0.00002 -0.00004 0.00021 -0.00038 -0.00011 0.00008 0.00017 -0.00021 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00012 -0.00005 -0.00006 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00002 0.00005 -0.00004 -0.00001 0.00010 -0.00002 -0.00008 0.00009 -0.00006 -0.00003 0.00000 -0.00012 0.00011 -0.00006 0.00010 -0.00003 0.00037 0.00038 0.00031 -0.00023 -0.00009 -0.00038 -0.00024 -0.00035 -0.00021 0.00001 0.00031 0.00003 0.00033 0.00205 0.00218 0.00213 0.00227 0.00049 0.00018 0.00034 0.00003 -0.00031 -0.00021 -0.00017 -0.00007 0.00012 0.00001 0.00003 -0.00007 0.00021 0.00006 0.00030 0.00016 -0.00172 -0.00188 -0.00192 -0.00182 -0.00197 -0.00202 -0.00014 -0.00015 0.00015 0.00014 -0.00033 -0.00032 -0.00020 -0.00019 0.00004 -0.00004 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00006 0.00007 -0.00006 0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00008 0.00006 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00005 -0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00004 -0.00011 -0.00022 -0.00018 0.00004 0.00011 0.00006 0.00013 0.00010 0.00017 -0.00046 -0.00061 -0.00052 -0.00067 0.00051 0.00026 0.00055 0.00030 0.00011 0.00026 0.00003 0.00019 -0.00017 -0.00017 -0.00010 -0.00010 -0.00007 -0.00007 -0.00005 -0.00006 -0.00011 0.00016 -0.00012 0.00014 -0.00041 -0.00041 -0.00044 -0.00039 -0.00039 -0.00042 0.00005 0.00016 -0.00010 0.00002 0.00017 0.00006 -0.00008 -0.00019 0.00030 -0.00023 -0.00009 0.00004 0.00012 0.00006 -0.00008 0.00004 0.00003 0.00006 0.00005 0.00005 0.00000 -0.00003 0.00005 -0.00002 -0.00006 0.00001 0.00000 0.00003 0.00000 0.00004 -0.00002 0.00002 0.00019 -0.00044 -0.00004 0.00002 0.00017 -0.00017 0.00000 -0.00004 0.00005 -0.00013 0.00008 0.00005 0.00015 -0.00005 -0.00008 0.00002 -0.00007 0.00005 0.00001 0.00002 -0.00003 0.00008 -0.00005 -0.00003 0.00013 0.00001 -0.00014 0.00014 -0.00007 -0.00007 0.00002 -0.00012 0.00015 -0.00007 0.00009 -0.00008 0.00026 0.00016 0.00013 -0.00019 0.00002 -0.00032 -0.00012 -0.00025 -0.00004 -0.00046 -0.00031 -0.00049 -0.00034 0.00256 0.00245 0.00268 0.00257 0.00059 0.00044 0.00037 0.00022 -0.00048 -0.00037 -0.00027 -0.00016 0.00005 -0.00006 -0.00002 -0.00013 0.00010 0.00022 0.00018 0.00030 -0.00213 -0.00228 -0.00236 -0.00221 -0.00236 -0.00244 -0.00009 0.00001 0.00005 0.00015 -0.00016 -0.00026 -0.00028 -0.00038 3.44199 3.04001 3.04404 3.65514 1.90226 2.42101 2.44407 2.43480 2.43371 2.80607 2.82676 2.66986 2.64243 2.68917 2.69393 2.85437 2.65469 2.07166 2.66128 2.06674 2.08142 2.08539 2.08646 1.81972 1.96287 1.79232 2.11900 1.83201 1.90683 1.83447 2.16622 2.06046 2.05626 2.16877 2.04960 2.06477 2.19849 1.97762 2.10326 2.02032 2.06755 2.19530 2.16039 2.04213 2.07981 2.13276 2.06142 2.08897 2.12864 2.01225 2.14229 2.08783 2.09771 2.09759 1.92422 1.95329 1.93725 1.90410 1.90216 1.84046 3.11014 0.78199 -1.26554 1.26925 -1.96636 -3.11571 -0.06813 -0.81771 2.22987 2.83018 -0.35639 -0.33448 2.76214 2.87518 -0.26150 -0.27692 2.86959 -0.15790 3.02958 3.08392 -0.01178 -3.04951 0.08224 0.00378 3.13553 0.00895 -3.12265 -3.12767 0.02392 3.13255 -0.01433 -0.01444 3.12187 0.13447 2.25715 -1.97501 -3.00160 -0.87892 1.17211 -3.09223 0.03714 0.00656 3.13593 -3.13969 0.01413 0.00686 -3.12251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000018 0.006455 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.924833e-08 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 1 1 2 5 6 7 8 9 10 11 11 12 12 12 13 14 15 16 17 17 17 2 3 4 11 23 9 9 10 10 13 15 13 14 14 15 17 16 18 16 19 20 21 22 1.8213 1.6088 1.6109 1.9342 1.0066 1.2811 1.2934 1.2884 1.2879 1.4849 1.4958 1.4128 1.3983 1.4231 1.4255 1.5105 1.4048 1.0963 1.4083 1.0937 1.1014 1.1035 1.1041 -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 = -0.0001|-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|-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 2 2 2 3 3 4 1 5 5 6 7 7 8 1 1 13 14 14 15 9 9 11 11 11 12 10 10 12 13 13 15 12 12 12 20 20 21 1 1 1 1 1 1 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 11 4 11 11 23 6 13 13 8 15 15 13 14 14 15 17 17 11 16 16 12 18 18 12 16 16 15 19 19 20 21 22 21 22 22 104.2614 112.4538 102.7177 121.4124 104.9653 109.2432 105.1174 124.1155 118.0582 117.812 124.2687 117.4285 118.2997 125.9557 113.3125 120.5122 115.7544 118.4661 125.7788 123.7805 117.0041 119.1659 122.1935 118.1133 119.6908 121.9545 115.2931 122.7518 119.6154 120.1937 120.1871 110.2482 111.9224 110.9873 109.1007 108.9804 105.4551 -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 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 3 4 11 2 2 3 3 4 4 5 5 6 6 7 7 8 8 1 1 14 14 1 1 13 13 15 15 17 17 14 14 17 17 14 14 14 15 15 15 9 9 11 11 10 10 12 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 2 2 2 11 11 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 23 23 23 13 14 13 14 13 14 11 16 11 16 12 16 12 16 9 16 9 16 12 18 12 18 11 18 11 18 10 16 10 16 20 21 22 20 21 22 15 19 15 19 13 19 13 178.183 44.7958 -72.5172 72.7333 -112.665 -178.4989 -3.8972 -46.8374 127.7643 162.1836 -20.4019 -19.1363 158.2782 164.5887 -15.1229 -16.02 164.2684 -9.0811 173.557 176.6744 -0.6874 -174.6964 4.7331 0.2324 179.6619 0.5096 -178.9112 -179.2012 1.3781 179.476 -0.834 -0.8374 178.8526 7.8264 129.456 -113.0246 -171.8525 -50.2229 67.2965 -177.1664 2.1276 0.3726 179.6666 -179.8816 0.8244 0.4094 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1490999999999 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;;s9s11;s11s12;s10s12;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.673711 0.000000 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0.02707 -0.05137 -0.08677 -0.01285 0.00477 0.00279 0.00503 0.00200 -0.00996 -0.00086 0.00471 0.00314 -0.05579 -0.00390 -0.01099 -0.00075 0.00198 0.00498 -0.00834 -0.01861 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74092 1.22754 0.97539 1.00554 1.16352 0.37011 1.80001 1.80044 1.79836 0.20831 0.20751 0.20840 0.75044 0.75476 0.72592 0.46443 0.28776 0.36392 1.13236 0.85942 0.94206 0.93517 1.20359 1.22019 1.03142 0.45341 0.48112 0.33924 1.13251 0.85904 0.95781 1.00897 1.22843 0.96658 1.22402 0.47065 0.25752 0.45371 1.13256 0.85895 0.96609 1.01622 1.16851 1.20388 1.03719 0.39320 0.39025 0.29681 1.13260 0.85890 0.98433 0.90569 1.31878 0.98026 1.04947 0.38907 0.19102 0.34846 1.13265 0.85879 0.98843 0.92279 0.96889 1.33591 1.03683 0.16348 0.37230 0.33273 1.13261 0.85890 0.98414 0.90828 1.36333 0.94278 1.04164 0.41316 0.16789 0.34579 1.13260 0.85891 0.98302 0.91317 1.16785 1.14605 1.03763 0.30125 0.26745 0.35306 1.15946 0.83053 0.89908 0.55258 0.99463 0.99864 1.00102 0.11093 0.12832 0.29042 1.15949 0.83052 0.90034 0.55763 1.02203 0.97564 0.98941 0.18497 0.04655 0.29151 1.17424 0.81372 0.74576 0.59509 0.88166 0.94786 0.83118 -0.02037 0.17417 0.22098 1.17442 0.81384 0.76833 0.35930 0.93187 0.92475 0.72086 -0.08917 -0.25207 0.18291 1.17434 0.81378 0.76362 0.36711 0.89256 0.85344 0.84534 -0.26293 -0.22100 0.19549 1.17436 0.81392 0.75095 0.60706 0.90688 0.96674 0.75135 -0.00035 0.23794 0.20909 1.17435 0.81380 0.76132 0.43286 0.79734 0.94662 0.84346 -0.01996 -0.19304 0.22110 1.17435 0.81392 0.75484 0.61076 0.91404 0.98362 0.72674 0.17883 0.17719 0.18510 1.17413 0.81428 0.72383 0.73253 0.92683 0.89203 0.93814 0.17581 0.18799 0.23342 0.50019 0.19280 0.48911 0.17314 0.51232 0.24774 0.49973 0.23697 0.49935 0.23541 0.46996 0.11928 -2.0780 -3.6878 1.6585 4.5462 -123.4484 -112.2823 -101.0712 4.1739 9.0139 -2.3093 -11.1811 -0.0150 11.1961 4.1739 9.0139 -2.3093 24.5740 14.9357 0.5249 -45.1322 -18.5096 38.2598 -13.4973 11.5968 -4.3146 -11.0188 -4051.7059 -1616.2780 -213.9496 62.3858 121.8716 129.7182 -5.0307 -2.2295 -21.3421 -944.8529 -597.1996 -276.2896 -51.2297 -10.3103 1.1593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1490999999999 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;;s9s11;s11s12;s10s12;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.821262 0.000000 1.608830 2.710898 0.000000 1.610882 2.855350 2.807982 0.000000 4.622980 4.895878 6.109468 4.419516 0.000000 2.985910 2.789753 4.560000 2.957619 2.274372 0.000000 6.884535 7.473161 7.603093 7.455926 4.751539 6.143585 0.000000 6.918831 7.806286 7.170026 7.667824 6.223564 7.150358 2.277544 0.000000 3.397472 3.653366 4.886783 3.422365 1.281110 1.293388 4.951354 6.065776 0.000000 6.205672 6.968600 6.711697 6.894597 5.004279 6.036747 1.288422 1.287852 4.911967 0.000000 1.934195 2.934131 2.817194 2.896520 3.665928 2.899743 4.964144 5.064932 2.556112 4.282605 0.000000 4.171717 5.124984 4.309996 5.163813 5.063404 5.110745 3.677611 2.880391 4.356265 2.554754 2.469971 0.000000 2.991003 3.643239 4.169483 3.477933 2.373953 2.381142 4.112118 4.804163 1.484877 3.760394 1.412800 2.873839 0.000000 2.799478 3.860969 2.917149 3.932625 4.806337 4.279143 4.784636 4.286272 3.825694 3.814070 1.398315 1.423068 2.440766 0.000000 4.711133 5.522960 5.262307 5.462106 4.163705 4.781574 2.381826 2.392202 3.766341 1.495831 2.789314 1.425540 2.431498 2.412515 0.000000 4.269215 4.929941 5.225456 4.783450 2.760376 3.601107 2.712797 3.608342 2.464290 2.453739 2.429824 2.487495 1.404830 2.807511 1.408288 0.000000 5.283479 6.248356 5.009399 6.358609 6.555281 6.577614 4.359371 2.765808 5.865231 3.100677 3.827059 1.510477 4.382406 2.521060 2.613720 3.903185 0.000000 2.801970 3.909658 2.299434 4.067294 5.765012 4.941859 5.780322 4.999642 4.698259 4.725923 2.145176 2.184581 3.420337 1.096271 3.418369 3.903282 2.712280 0.000000 5.157908 5.681366 6.240535 5.490746 2.432040 3.901316 2.348874 3.889708 2.656389 2.629057 3.425669 3.470900 2.171409 3.901086 2.174452 1.093655 4.785732 4.996916 0.000000 5.093001 6.045128 4.498361 6.282746 7.140726 6.829144 5.410510 3.857539 6.298084 4.169623 3.979904 2.155522 4.836268 2.583824 3.492530 4.638350 1.101437 2.309984 5.613027 0.000000 6.080147 6.821879 5.853622 7.235467 6.979813 7.108758 4.158069 2.517180 6.362840 2.999556 4.531816 2.178055 4.918977 3.317342 2.909586 4.252949 1.103519 3.574470 5.002329 1.796213 0.000000 5.894087 7.057194 5.620991 6.774659 6.945021 7.187251 4.472870 2.548583 6.375723 3.190898 4.451239 2.166853 4.909382 3.211655 2.997352 4.313204 1.104115 3.400825 5.103987 1.795356 1.756757 0.000000 2.299214 1.006572 3.543343 2.896936 4.209648 1.990319 7.305150 7.923854 3.053342 6.962638 3.114560 5.422498 3.427259 4.273275 5.565050 4.740462 6.688520 4.542363 5.332405 6.633011 7.225523 7.466112 0.000000 0.6831294 0.2878277 0.2158024 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= 184 184 184 184 184 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 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 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= 7021 NPrTT= 36420 LenC2= 6176 LenP2D= 20332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.21D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1302.03124719889 -1302.18877539361 -0.157528194725 -1302.14526894368 0.043506449933 -1299.22043661438 2.924832329300 -1299.22031592843 0.000120685944 -1298.34335194195 0.876963986488 -1295.90124989090 2.442102051050 -1273.50594858099 22.395301309911 -1295.93628181516 -22.430333234178 -1289.44030622165 6.495975593514 -1302.53009065276 -13.089784431113 -1301.96473794806 0.565352704703 -1302.32770869155 -0.362970743487 -1302.78572872120 -0.458020029652 -1302.79444584684 -0.008717125643 -1302.84337832401 -0.048932477172 -1302.87320626562 -0.029827941608 -1302.87421817558 -0.001011909959 -1302.87432010903 -0.000101933446 -1302.87434624294 -0.000026133916 -1302.87434852452 -0.000002281581 -1302.87435097611 -0.000002451588 -1302.87435130425 -0.000000328136 -1302.87435145580 -0.000000151552 -1302.87435145925 -0.000000003454 -1302.87435145993 -0.000000000679 -1302.87435146004 -0.000000000111 -1302.87435146009 -0.000000000047 -1302.87435146009 -0.000000000002 -1302.87435146 29 1.300816322905e+03 -5.939303276476e+03 1.899341577538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.17534320e-01 -1.45088676e+00 6.52485789e-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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.063691576 0.051261748 0.087820402 0.005601701 0.035779988 0.053106543 0.004518161 -0.192487706 0.020341551 0.101651287 0.074297576 -0.168702040 -0.036071843 0.093405248 -0.000982282 0.081309185 -0.005336449 0.002473951 -0.018425764 0.095924453 0.003847258 -0.068062563 -0.068340929 -0.004170442 -0.047738454 -0.049717744 -0.001882182 0.068932534 -0.015867918 0.000582514 -0.032797921 0.022266760 0.004764213 0.005452158 -0.003872578 -0.000918796 -0.006151965 -0.002524078 -0.001360791 -0.011494922 -0.015869355 -0.000116261 0.019114234 0.004930276 0.000270002 -0.008609558 0.011041347 -0.000022398 -0.017678998 -0.019614787 -0.000544791 -0.000030373 0.005778915 0.000404013 0.003757709 -0.007383047 -0.000049493 0.006328810 0.000423730 0.000069611 0.001649596 0.000107536 -0.001844273 0.001737841 -0.000011098 0.001974207 0.010700722 -0.014191888 0.004939482 0.192487706 0.046544933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1302.99270723909 -1302.99277342098 -0.000066181890 -1302.99277231012 0.000001110863 -1302.99277334431 -0.000001034188 -1302.99277332216 0.000000022149 -1302.99277417288 -0.000000850720 -1302.99277428198 -0.000000109099 -1302.99277428222 -0.000000000238 -1302.99277428228 -0.000000000065 -1302.99277428233 -0.000000000046 -1302.99277428237 -0.000000000044 -1302.99277428 11 1.298231261034e+03 -5.811847358352e+03 1.837264048073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V V V -88.357698 -18.855222 -18.854677 -18.843173 -18.842028 -18.831264 -18.815683 -18.814452 -14.266839 -14.254751 -10.044514 -10.034468 -10.029639 -10.015505 -10.001386 -9.991183 -9.943321 -7.947374 -5.966957 -5.965950 -5.964831 -1.166583 -1.154151 -1.039845 -1.011244 -0.998819 -0.951270 -0.934536 -0.890889 -0.821608 -0.795353 -0.740564 -0.714177 -0.675966 -0.646209 -0.626797 -0.577573 -0.558611 -0.534321 -0.527492 -0.515770 -0.510324 -0.504082 -0.495523 -0.485318 -0.473120 -0.467412 -0.446886 -0.433390 -0.432013 -0.403375 -0.399126 -0.391606 -0.386527 -0.330298 -0.321981 -0.314288 -0.311563 -0.308905 -0.305281 -0.301002 -0.296467 -0.295890 -0.291791 -0.285848 -0.278584 -0.277452 -0.191516 -0.181120 -0.151751 -0.118023 -0.109673 -0.077132 -0.055106 -0.015674 0.001903 0.021885 0.029065 0.050619 0.069309 0.083167 0.100550 0.107308 0.113290 0.129819 0.131439 0.135750 0.150769 0.172845 0.184545 0.188121 0.193605 0.216714 0.224978 0.246033 0.257884 0.266516 0.271658 0.277270 0.296678 0.302752 0.309538 0.319749 0.325462 0.334113 0.335958 0.355533 0.371353 0.389844 0.412743 0.419041 0.439218 0.447126 0.464679 0.475436 0.481745 0.495967 0.509778 0.513133 0.520803 0.536255 0.554335 0.557185 0.571549 0.585650 0.601144 0.609993 0.624300 0.633423 0.649883 0.652692 0.664265 0.684617 0.700158 0.712000 0.724732 0.742315 0.755023 0.768483 0.786629 0.796566 0.807306 0.817153 0.836314 0.857386 0.871955 0.903222 0.916490 0.969187 0.972324 0.995009 1.032023 1.050616 1.056677 1.062423 1.076206 1.113780 1.235002 1.264059 1.281352 1.290418 1.335542 1.352284 1.419180 1.512533 1.536888 1.605742 1.686835 1.709315 4.997678 5.015344 5.069201 7.288760 22.185548 22.475566 22.528691 22.579949 22.610120 22.625544 22.713672 31.277267 31.303673 41.339555 41.383742 41.406568 41.414864 41.434215 41.496511 41.515109 191.519220 121.098560 29.116401 29.116349 29.116400 29.116478 29.117940 29.118098 29.117681 22.046819 22.046823 15.953621 15.953780 15.952934 15.955694 15.952396 15.952852 15.955159 18.409188 17.471452 17.476931 17.479209 2.504461 2.501185 2.586512 2.822870 2.818078 2.775404 2.871550 1.611965 1.859723 1.787607 1.865755 2.124797 2.285102 2.321762 1.523646 2.420994 2.166216 1.677081 2.179238 1.831866 1.763855 1.938981 2.299926 2.442154 2.377789 1.403639 2.572778 1.135594 1.629364 1.493191 1.517565 1.319088 1.900519 1.656968 2.255002 2.231314 1.551867 2.460036 2.314565 2.299587 2.327308 2.309472 2.419726 2.373557 2.484809 2.576404 2.434680 2.500069 3.469366 2.108470 1.997668 2.802960 3.094421 2.867016 3.184020 2.706015 2.708857 1.871896 2.109647 1.359025 1.785073 1.859546 2.176587 2.371767 1.035877 1.856582 2.639359 2.318547 2.239962 1.833485 1.663548 1.875891 1.467685 1.863698 1.803078 1.727274 1.553978 1.547578 2.207400 1.563296 1.993625 2.466054 1.966451 2.125799 1.829837 2.456388 1.978133 2.321557 2.306892 2.478501 2.009965 2.428456 2.077836 1.980516 2.476033 2.388265 2.800995 2.950754 2.339942 3.197624 2.363574 2.561841 2.286825 2.248741 2.492782 2.453733 2.493144 2.515839 2.324605 2.469917 2.558759 2.416799 2.403747 2.468029 2.496887 2.457822 2.535626 2.650825 2.605583 2.618254 2.571487 2.561620 2.568526 2.516364 2.661692 2.847640 2.672313 3.230380 2.958979 2.984407 2.993687 2.952205 2.638450 3.002818 3.160191 2.794030 2.881929 3.228272 4.473569 3.449698 3.773025 3.646471 4.659648 4.872809 4.907901 4.853106 5.347042 5.356972 13.809957 13.866157 13.873244 29.712405 57.409851 57.413628 57.409813 57.398969 57.395045 57.395296 57.386817 80.066942 80.067152 105.859757 105.855223 105.851327 105.849861 105.850853 105.838959 105.838271 495.340553 1.298231261034D+03 PT6510.500S Sat Oct 7 13:46:30 2017 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 O O O O O N N C C C C C C C H H H H H H 1.146725 -0.597977 -0.559241 -0.463661 -0.158601 -0.112804 -0.158535 -0.160978 0.034396 0.041907 -0.364294 0.464958 0.578243 -0.417929 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0.38962 1.13288 0.85881 0.98711 1.01197 1.22511 0.81092 1.22354 0.48750 0.27071 0.48208 1.13291 0.85881 0.98801 1.01468 1.14082 1.13461 0.97255 0.43689 0.43779 0.34858 1.13279 0.85876 0.99714 0.93230 1.28491 0.95556 1.03742 0.39600 0.21421 0.34131 1.13272 0.85887 0.98536 0.93545 0.93052 1.33539 1.03178 0.21082 0.44695 0.35166 1.13278 0.85879 0.99446 0.93162 1.35391 0.89467 1.03228 0.43321 0.19215 0.35228 1.13277 0.85879 0.99359 0.93516 1.13265 1.13183 1.01848 0.31461 0.30506 0.35109 1.15964 0.83050 0.89366 0.64401 0.96591 0.97904 0.96837 0.13552 0.12246 0.27044 1.15967 0.83047 0.89432 0.64852 0.99294 0.95208 0.96338 0.17447 0.07494 0.28735 1.17447 0.81373 0.74312 0.67868 0.82838 0.91940 0.80206 0.04435 0.12401 0.22846 1.17448 0.81384 0.76837 0.39740 0.92514 0.91273 0.71025 -0.07362 -0.21971 0.18247 1.17434 0.81388 0.76122 0.38202 0.87988 0.84709 0.85919 -0.25173 -0.23547 0.20274 1.17437 0.81392 0.75447 0.59662 0.90084 0.97057 0.74770 -0.04332 0.22883 0.21380 1.17439 0.81384 0.76201 0.43779 0.78812 0.93786 0.84335 -0.05101 -0.19004 0.21755 1.17436 0.81392 0.75811 0.60645 0.90502 0.98704 0.72827 0.15909 0.17434 0.18720 1.17417 0.81430 0.72597 0.73149 0.92193 0.87674 0.94417 0.17302 0.17015 0.22991 0.50029 0.18229 0.49396 0.16675 0.51062 0.25202 0.50158 0.23878 0.50008 0.22609 0.46164 0.13438 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 O O O O O N N C C C C C C C H H H H H H 1.047566 -0.526499 -0.490634 -0.465649 -0.150400 -0.219516 -0.176140 -0.174030 0.030458 0.021868 -0.356677 0.408632 0.566850 -0.357801 0.266149 -0.493805 -0.761862 0.317420 0.339282 0.237360 0.259632 0.273823 0.403972 0.00000 -1.39629188e+00 -5.71538796e-01 4.01093138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5490 -1.4527 1.0195 3.9680 -132.3502 -113.8594 -106.2555 14.4010 2.8265 1.8333 -14.8618 3.6290 11.2329 14.4010 2.8265 1.8333 -26.8985 40.3344 -10.7402 -61.3725 16.8065 15.4371 -31.7077 28.9090 -5.9899 9.4513 -4402.4949 -1800.3019 -276.8689 290.1344 -30.4472 216.2110 -20.2671 -53.0863 -11.3834 -1027.5390 -708.7777 -328.1700 0.2790 -24.0971 68.9803 0 -1302.9927743 8.479E-9 2.964E-5 -11.0494063,2.6980468,8.3513595,10.7067552,2.101404,1.3629979 C01 [X(C7H6N2O7S1)] -1.3962919 -0.5715388 0.4010931 @ 0.000033481 -0.000080147 -0.000085685 -0.000005994 -0.000060362 0.000036322 -0.000005102 0.000079946 -0.000000976 -0.000021556 -0.000038440 0.000026776 -0.000004353 0.000017050 0.000001383 -0.000046427 0.000011592 -0.000009220 -0.000013508 0.000041225 0.000013217 -0.000020200 -0.000008648 -0.000004456 0.000085018 -0.000026586 0.000015160 0.000052806 -0.000006641 0.000008885 0.000000963 -0.000033170 0.000004762 0.000029449 -0.000001122 0.000003239 -0.000042509 0.000038479 0.000015886 -0.000023470 0.000015543 -0.000006297 -0.000037876 0.000012710 -0.000000934 0.000037064 -0.000052929 0.000008883 0.000007603 0.000024815 -0.000007021 -0.000000907 -0.000003275 -0.000008080 0.000004979 0.000015518 0.000003338 -0.000009519 0.000001492 -0.000005711 -0.000008144 0.000005073 0.000002700 -0.000013556 0.000009833 -0.000004413 0.000001762 0.000038045 -0.000007757 256.1490999999999 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;;s9s11;s11s12;s10s12;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000179598 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H6N2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1490999999999 0 1 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;;s9s11;s11s12;s10s12;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19122.inp" -scrdir="/scratch/" chk=000179598-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 000179598 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 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| 0.000207 0.000057 0.013968 0.003718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.3593132945 190 444 190 67 67 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 0 256.1490999999999 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;;s9s11;s11s12;s10s12;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.821262 0.000000 1.608830 2.710898 0.000000 1.610881 2.855349 2.807981 0.000000 4.622980 4.895878 6.109468 4.419516 0.000000 2.985909 2.789753 4.559999 2.957619 2.274372 0.000000 6.884535 7.473161 7.603094 7.455927 4.751539 6.143585 0.000000 6.918831 7.806287 7.170027 7.667824 6.223564 7.150358 2.277544 0.000000 3.397472 3.653366 4.886783 3.422366 1.281110 1.293389 4.951355 6.065776 0.000000 6.205672 6.968600 6.711697 6.894597 5.004278 6.036746 1.288422 1.287852 4.911966 0.000000 1.934196 2.934131 2.817195 2.896520 3.665928 2.899743 4.964144 5.064932 2.556112 4.282604 0.000000 4.171716 5.124984 4.309997 5.163812 5.063403 5.110744 3.677611 2.880392 4.356265 2.554754 2.469970 0.000000 2.991002 3.643238 4.169484 3.477933 2.373954 2.381142 4.112118 4.804163 1.484878 3.760393 1.412800 2.873838 0.000000 2.799478 3.860968 2.917149 3.932624 4.806337 4.279142 4.784636 4.286273 3.825693 3.814070 1.398314 1.423068 2.440765 0.000000 4.711133 5.522959 5.262307 5.462106 4.163705 4.781573 2.381827 2.392203 3.766341 1.495831 2.789314 1.425539 2.431497 2.412515 0.000000 4.269214 4.929940 5.225456 4.783449 2.760376 3.601106 2.712798 3.608342 2.464289 2.453738 2.429824 2.487495 1.404830 2.807511 1.408288 0.000000 5.283479 6.248356 5.009399 6.358608 6.555280 6.577613 4.359371 2.765808 5.865231 3.100677 3.827059 1.510477 4.382405 2.521060 2.613719 3.903184 0.000000 2.801970 3.909658 2.299434 4.067293 5.765012 4.941859 5.780323 4.999642 4.698259 4.725923 2.145177 2.184581 3.420337 1.096271 3.418368 3.903282 2.712280 0.000000 5.157908 5.681366 6.240536 5.490747 2.432040 3.901316 2.348874 3.889708 2.656389 2.629056 3.425670 3.470900 2.171410 3.901086 2.174453 1.093656 4.785732 4.996917 0.000000 5.093001 6.045128 4.498360 6.282746 7.140726 6.829144 5.410511 3.857540 6.298084 4.169624 3.979903 2.155522 4.836267 2.583824 3.492530 4.638350 1.101438 2.309984 5.613028 0.000000 6.080147 6.821878 5.853622 7.235467 6.979813 7.108758 4.158070 2.517181 6.362840 2.999556 4.531815 2.178056 4.918977 3.317343 2.909586 4.252949 1.103518 3.574470 5.002330 1.796214 0.000000 5.894087 7.057194 5.620990 6.774659 6.945020 7.187250 4.472870 2.548584 6.375723 3.190898 4.451239 2.166852 4.909381 3.211656 2.997352 4.313203 1.104116 3.400825 5.103987 1.795357 1.756758 0.000000 2.299214 1.006572 3.543343 2.896936 4.209648 1.990319 7.305150 7.923855 3.053342 6.962637 3.114561 5.422498 3.427260 4.273275 5.565050 4.740462 6.688520 4.542364 5.332406 6.633011 7.225523 7.466111 0.000000 C7H6N2O7S 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 0 256.1490999999999 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;;s9s11;s11s12;s10s12;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6831295 0.2878277 0.2158024 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= 7021 NPrTT= 36420 LenC2= 6176 LenP2D= 20332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.21D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1302.04700170809 -1301.99159776782 0.055403940265 -1294.18888022790 7.802717539921 -1301.90999811380 -7.721117885900 -1301.65379868606 0.256199427746 -1302.94149247483 -1.287693788772 -1302.88572166440 0.055770810430 -1302.74239694493 0.143324719470 -1302.97077425842 -0.228377313490 -1302.99196770013 -0.021193441714 -1302.99239421518 -0.000426515045 -1302.99256323607 -0.000169020891 -1302.99258656100 -0.000023324935 -1302.99258992077 -0.000003359767 -1302.99270597913 -0.000116058362 -1302.99270456036 0.000001418770 -1302.99270614546 -0.000001585104 -1302.99270599538 0.000000150080 -1302.99270631729 -0.000000321905 -1302.99270633949 -0.000000022204 -1302.99270634138 -0.000000001888 -1302.99270634165 -0.000000000266 -1302.99270634175 -0.000000000101 -1302.99270634175 0.000000000000 -1302.99270634172 0.000000000026 -1302.99270634 25 1.298231737648e+03 -5.811848577019e+03 1.837264819735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 939524096 MDV= 774765028 LenX= 774765028 LenY= 774728487 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= 18145 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120556. 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= 18145 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= 1.14D-14 1.39D-09 XBig12= 6.56D+02 1.13D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.14D-14 1.39D-09 XBig12= 9.08D+02 8.68D+00. 69 vectors produced by pass 2 Test12= 1.14D-14 1.39D-09 XBig12= 2.74D+00 1.78D-01. 69 vectors produced by pass 3 Test12= 1.14D-14 1.39D-09 XBig12= 4.89D-03 7.37D-03. 63 vectors produced by pass 4 Test12= 1.14D-14 1.39D-09 XBig12= 2.00D-06 1.09D-04. 24 vectors produced by pass 5 Test12= 1.14D-14 1.39D-09 XBig12= 2.89D-10 1.41D-06. 4 vectors produced by pass 6 Test12= 1.14D-14 1.39D-09 XBig12= 6.34D-14 2.34D-08. 1 vectors produced by pass 7 Test12= 1.14D-14 1.39D-09 XBig12= 2.94D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.654 7.482 171.200 3.376 -1.607 79.631 438.115 16.300 486.492 23.380 -14.127 197.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1299.500S Sat Oct 7 13:52:06 2017 -88.35769 -18.85521 -18.85467 -18.84317 -18.84203 -18.83126 -18.81568 -18.81445 -14.26683 -14.25475 -10.04450 -10.03445 -10.02962 -10.01549 -10.00137 -9.99116 -9.94332 -7.94737 -5.96695 -5.96594 -5.96482 -1.16658 -1.15415 -1.03984 -1.01124 -0.99882 -0.95126 -0.93453 -0.89088 -0.82160 -0.79535 -0.74056 -0.71417 -0.67596 -0.64621 -0.62679 -0.57757 -0.55860 -0.53431 -0.52749 -0.51577 -0.51032 -0.50408 -0.49552 -0.48531 -0.47312 -0.46741 -0.44688 -0.43338 -0.43201 -0.40337 -0.39912 -0.39160 -0.38652 -0.33029 -0.32198 -0.31428 -0.31156 -0.30890 -0.30527 -0.30100 -0.29646 -0.29589 -0.29179 -0.28584 -0.27858 -0.27745 -0.19151 -0.18111 -0.15174 -0.11801 -0.10966 -0.07712 -0.05510 -0.01566 0.00192 0.02189 0.02907 0.05063 0.06932 0.08318 0.10055 0.10733 0.11330 0.12983 0.13146 0.13575 0.15078 0.17285 0.18458 0.18818 0.19370 0.21673 0.22509 0.24604 0.25789 0.26654 0.27170 0.27732 0.29668 0.30278 0.30959 0.31991 0.32563 0.33411 0.33599 0.35553 0.37142 0.38986 0.41274 0.41904 0.43922 0.44713 0.46470 0.47547 0.48175 0.49597 0.50980 0.51315 0.52081 0.53625 0.55434 0.55719 0.57156 0.58560 0.60115 0.60997 0.62432 0.63344 0.64987 0.65269 0.66428 0.68464 0.70016 0.71200 0.72475 0.74232 0.75506 0.76848 0.78663 0.79656 0.80733 0.81718 0.83634 0.85741 0.87197 0.90324 0.91649 0.96918 0.97233 0.99501 1.03205 1.05064 1.05669 1.06244 1.07625 1.11380 1.23506 1.26408 1.28137 1.29043 1.33555 1.35230 1.41919 1.51254 1.53688 1.60574 1.68685 1.70931 4.99768 5.01536 5.06922 7.28877 22.18557 22.47558 22.52871 22.57996 22.61014 22.62556 22.71369 31.27727 31.30368 41.33956 41.38375 41.40657 41.41487 41.43422 41.49652 41.51511 191.51923 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 O O O O O N N C C C C C C C H H H H H H 1.047475 -0.526512 -0.490677 -0.465644 -0.150404 -0.219522 -0.176134 -0.174042 0.030453 0.021836 -0.356449 0.408850 0.567096 -0.358213 0.266130 -0.493844 -0.761934 0.317449 0.339297 0.237352 0.259640 0.273825 0.403976 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 16 17 S O O O O O O O N N C C C C C C C 1.047475 -0.122537 -0.490677 -0.465644 -0.150404 -0.219522 -0.176134 -0.174042 0.030453 0.021836 -0.356449 0.408850 0.567096 -0.040764 0.266130 -0.154547 0.008883 0.00000 -1.31499409e+00 -6.92576904e-01 4.78498815e-01 2.05654469e+02 7.48224947e+00 1.71200085e+02 3.37623924e+00 -1.60706669e+00 7.96312631e+01 -7.5654 -6.8868 -2.6139 -0.0014 -0.0005 0.0005 24.7227 42.7090 48.1457 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 24.6489 42.7028 48.1454 81.7475 125.6084 139.5819 146.9424 170.9626 184.1100 207.4487 229.1829 238.0336 265.5712 299.3970 308.7110 327.9256 345.9008 357.3503 382.2872 412.2281 441.7821 455.4810 499.1034 561.5157 577.3386 584.9806 619.5584 653.6234 684.3096 733.5021 738.6190 759.6940 775.5347 842.1076 894.0569 917.0412 961.1441 962.1916 1014.5697 1040.6328 1062.0278 1119.2175 1130.4931 1199.0019 1206.9707 1214.8640 1247.2015 1324.2350 1380.5324 1393.4540 1405.4864 1413.8194 1445.3335 1451.2747 1469.3510 1558.5456 1601.2630 3001.8133 3082.4944 3111.5936 3137.5617 3179.7511 3397.3819 12.9580 12.8441 7.3525 7.4350 7.7773 10.0216 8.2909 10.9847 8.8081 1.1095 4.7663 7.6753 6.5243 7.0262 6.4822 7.5369 8.4278 9.6519 3.2421 2.0031 4.0691 3.4137 7.7031 8.8011 6.7474 6.4277 7.6933 7.7717 8.3154 10.2968 3.4789 12.8664 6.6170 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