Gaussian 09 GINC-KIMIK2073 CBGUSER 000066638 EM64L-G09RevD.01 30-May-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 244.18299999999988 0 1 AuxInfo=1/0/N:17,13,14,15,16,8,10,9,12,11,7,6,2,3,4,5,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:27SO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s6;s7s8;s2s6s8;s1;s9;s9;s12s13;s12s14;s10;s8;s8;s13;s14;s15;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20248.inp" -scrdir="/scratch/" chk=000066638.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 000066638 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 32 16 16 16 16 14 14 12 12 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 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 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 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 R27 R28 1 1 1 1 2 3 6 6 6 7 8 8 8 8 9 9 10 12 12 13 13 14 14 15 16 17 17 17 3 4 5 12 11 27 7 9 11 10 10 11 18 19 13 14 17 15 16 15 20 16 21 22 23 24 25 26 1.635 1.4558 1.4547 1.7459 1.2194 0.9861 1.3775 1.3856 1.4036 1.2946 1.4923 1.5015 1.0915 1.0914 1.3997 1.3999 1.4881 1.395 1.3949 1.3948 1.0854 1.3948 1.0873 1.0864 1.0864 1.093 1.0931 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 3 3 3 4 4 5 1 7 7 9 6 10 10 10 11 11 18 6 6 13 7 7 8 2 2 6 1 1 15 9 9 15 9 9 16 12 12 13 12 12 14 10 10 10 24 24 25 1 1 1 1 1 1 3 6 6 6 7 8 8 8 8 8 8 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 4 5 12 5 12 12 27 9 11 11 10 11 18 19 18 19 19 13 14 14 8 17 17 6 8 8 15 16 16 15 20 20 16 21 21 13 22 22 14 23 23 24 25 26 25 26 26 106.9446 108.0802 105.2345 120.6464 107.9992 106.9532 115.3874 123.3018 113.3979 123.3002 106.9935 101.2254 110.7127 110.7114 110.8641 110.8707 111.9784 120.3425 120.3578 119.2996 113.7802 124.205 122.0147 129.2521 126.145 104.6029 119.9975 120.0143 119.9881 120.3509 122.3878 117.1938 120.3509 121.0148 118.6337 120.0053 121.2184 118.7676 120.0051 121.3155 118.6782 109.3489 110.4455 109.358 109.262 109.1518 109.2543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 12 3 3 4 4 5 5 9 11 7 7 11 11 7 7 9 9 6 6 11 11 18 18 19 19 10 10 18 18 19 19 6 6 14 14 6 6 13 13 7 7 7 8 8 8 1 1 16 16 1 1 15 15 9 9 20 20 9 9 21 21 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 12 12 12 12 12 12 7 7 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 27 27 27 15 16 15 16 15 16 10 10 13 14 13 14 2 8 2 8 8 17 7 17 7 17 7 17 2 6 2 6 2 6 15 20 15 20 16 21 16 21 24 25 26 24 25 26 13 22 13 22 14 23 14 23 12 22 12 22 12 23 12 23 -52.8644 175.8345 61.8293 -90.0012 89.9862 23.9583 -156.0543 155.2094 -24.8032 -179.9696 0.03 150.0051 -29.9843 -29.9944 150.0162 179.9633 -0.0037 -0.0372 179.9958 -0.0446 -179.9807 0.0412 179.9789 117.6372 -62.4252 -117.5617 62.3759 -179.9883 -0.02 62.5259 -117.5058 -62.5014 117.467 -179.9848 -3.0566 0.0047 176.9329 179.9893 -0.314 -0.0003 179.6964 120.1122 -0.1563 -120.421 -59.8189 179.9127 59.6479 179.9946 1.0753 0.0072 -178.9121 -179.9901 -0.3932 -0.0027 179.5942 -0.0082 178.9374 -177.092 1.8536 -0.0007 -179.6082 -179.7046 0.6879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6891 LenP2D= 22559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.54D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00268 0.00916 0.00928 0.00985 0.01174 0.01684 0.01765 0.02049 0.02094 0.02126 0.02133 0.02151 0.02154 0.02171 0.02198 0.02372 0.03379 0.06071 0.07019 0.07380 0.07382 0.08647 0.09509 0.10160 0.10648 0.15388 0.15697 0.15912 0.15987 0.16010 0.16024 0.16094 0.16100 0.16682 0.17686 0.18906 0.22036 0.23288 0.23612 0.23865 0.24529 0.24757 0.24954 0.25328 0.28019 0.29494 0.31728 0.33184 0.33694 0.34426 0.34469 0.34491 0.34602 0.34692 0.35117 0.35171 0.35237 0.35379 0.36611 0.39555 0.42197 0.42418 0.44999 0.46160 0.46463 0.46667 0.47790 0.48624 0.50303 0.51412 0.64947 0.67397 0.80117 0.96102 RFO step: Lambda=-3.09079329D-07. 1 2 3 0.00134815 0.00000151 0.00000000 0.00000135 0.00000008 0.00000008 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 R27 R28 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 A46 A47 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 3.51866 3.05750 3.05972 3.51820 2.37423 1.89288 2.72272 2.68377 2.68539 2.49708 2.85868 2.89971 2.08850 2.08859 2.68998 2.68795 2.83010 2.65275 2.65473 2.66043 2.06248 2.65695 2.06201 2.06775 2.06774 2.09073 2.08166 2.09074 1.88923 1.88947 1.67832 2.10283 1.92927 1.92580 1.87239 2.06314 1.96388 2.25617 1.87452 1.79356 1.97405 1.97378 1.92989 1.92897 1.86447 2.10174 2.07539 2.10604 1.96852 2.11830 2.19637 2.21598 2.24291 1.82430 2.06546 2.06269 2.15497 2.08570 2.09352 2.10396 2.09204 2.08115 2.10999 2.06620 2.10673 2.11013 2.06138 2.10619 2.11550 1.93658 1.92712 1.93718 1.89738 1.86629 1.89761 1.13739 -1.16926 3.12751 -1.57106 1.58194 0.38599 -2.74420 2.75575 -0.37444 -3.14135 -0.00072 -3.13547 0.00039 0.00727 -3.14006 -3.14142 0.00062 -0.00092 3.14112 0.00049 -3.14016 -0.00013 3.14048 2.08092 -1.06166 -2.07993 1.06068 -3.14143 -0.00030 1.03018 -2.11187 -1.03064 2.11049 -3.13808 -0.00036 0.00935 -3.13612 3.13793 -0.00022 -0.00941 3.13562 2.10303 -0.00193 -2.10759 -1.03749 3.14072 1.03507 -3.12683 -0.00181 0.00272 3.12773 3.12682 0.00150 -0.00274 -3.12807 -0.00590 -3.13088 3.13959 0.01461 0.00597 3.13120 -3.13912 -0.01388 0.00006 0.00037 -0.00019 0.00008 0.00000 -0.00004 -0.00003 -0.00003 -0.00006 0.00000 0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00053 -0.00024 0.00043 -0.00007 -0.00004 -0.00014 -0.00010 0.00001 0.00003 0.00001 -0.00014 0.00004 -0.00001 -0.00003 0.00000 0.00004 -0.00004 -0.00008 0.00003 0.00002 0.00008 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00042 0.00050 -0.00008 -0.00008 0.00005 0.00003 0.00007 0.00010 0.00006 -0.00016 -0.00005 0.00001 -0.00015 0.00019 -0.00008 0.00017 -0.00012 -0.00004 0.00003 0.00001 0.00000 -0.00013 0.00013 0.00008 -0.00006 -0.00002 -0.00025 0.00008 0.00017 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00011 0.00006 0.00006 -0.00011 0.00026 -0.00014 -0.00007 -0.00009 0.00000 0.00004 0.00011 0.00003 -0.00127 -0.00123 -0.00136 -0.00145 -0.00167 -0.00193 -0.00215 -0.00197 -0.00219 -0.00001 0.00058 0.00030 0.00034 -0.00041 -0.00036 -0.00011 -0.00056 0.00057 0.00012 -0.00034 -0.00023 0.00001 -0.00011 -0.00016 -0.00028 -0.00029 -0.00041 -0.00013 0.00032 0.00008 0.00054 0.00018 0.00064 0.00013 -0.00021 0.00008 -0.00025 0.00003 -0.00009 0.00007 -0.00004 -0.00018 -0.00012 -0.00009 -0.00005 0.00001 0.00004 -0.00035 -0.00005 -0.00011 0.00019 0.00049 0.00026 0.00026 0.00002 -0.00006 -0.00036 0.00027 -0.00003 -0.00023 0.00001 -0.00012 0.00012 0.00010 0.00021 -0.00018 0.00005 0.00003 -0.00002 -0.00002 0.00003 -0.00008 0.00000 0.00011 0.00019 -0.00001 -0.00003 0.00000 0.00001 0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00015 0.00002 0.00016 -0.00013 0.00007 -0.00001 0.00006 -0.00009 0.00003 0.00019 -0.00003 -0.00010 -0.00003 -0.00006 0.00009 0.00012 0.00010 0.00000 -0.00011 -0.00013 0.00014 -0.00001 -0.00003 -0.00003 0.00006 -0.00002 0.00009 -0.00007 0.00005 0.00006 -0.00011 0.00006 0.00006 -0.00012 0.00004 -0.00001 -0.00003 0.00002 0.00011 -0.00014 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00081 0.00073 0.00068 -0.00124 -0.00119 -0.00128 -0.00123 -0.00111 -0.00106 -0.00004 -0.00031 0.00009 0.00010 0.00042 0.00043 0.00003 0.00020 -0.00028 -0.00011 0.00028 0.00023 -0.00016 -0.00011 -0.00029 -0.00024 -0.00023 -0.00018 0.00014 -0.00003 0.00030 0.00013 0.00014 -0.00004 -0.00013 0.00022 -0.00014 0.00021 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00006 -0.00005 -0.00006 0.00032 0.00004 0.00027 -0.00002 -0.00049 -0.00006 -0.00043 0.00000 0.00002 0.00031 -0.00033 -0.00004 0.00030 -0.00013 0.00030 -0.00013 0.00029 0.00074 -0.00042 0.00049 -0.00003 -0.00006 -0.00015 -0.00008 -0.00007 0.00003 0.00011 0.00005 0.00003 -0.00004 -0.00003 0.00001 0.00010 -0.00005 -0.00009 0.00004 0.00001 0.00009 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00043 0.00035 -0.00006 0.00008 -0.00008 0.00010 0.00006 0.00016 -0.00003 -0.00013 0.00014 -0.00002 -0.00026 0.00017 -0.00014 0.00025 -0.00001 0.00006 0.00004 -0.00010 -0.00013 0.00002 0.00011 0.00005 -0.00009 0.00004 -0.00027 0.00017 0.00010 0.00008 0.00006 -0.00014 0.00008 0.00007 -0.00015 -0.00007 0.00005 0.00002 -0.00009 0.00037 -0.00028 -0.00008 -0.00010 0.00000 0.00004 0.00011 0.00003 -0.00046 -0.00050 -0.00068 -0.00269 -0.00286 -0.00321 -0.00339 -0.00307 -0.00325 -0.00005 0.00027 0.00039 0.00045 0.00001 0.00006 -0.00008 -0.00035 0.00029 0.00001 -0.00006 0.00001 -0.00015 -0.00022 -0.00045 -0.00052 -0.00052 -0.00059 0.00000 0.00029 0.00038 0.00067 0.00032 0.00060 0.00000 0.00001 -0.00006 -0.00004 -0.00001 -0.00012 0.00004 -0.00007 -0.00018 -0.00011 -0.00009 -0.00011 -0.00004 -0.00002 -0.00002 -0.00001 0.00016 0.00017 0.00001 0.00020 -0.00017 0.00002 -0.00004 -0.00005 -0.00006 -0.00007 0.00007 -0.00012 0.00018 -0.00001 3.51895 3.05824 3.05930 3.51868 2.37420 1.89282 2.72256 2.68369 2.68532 2.49710 2.85879 2.89976 2.08853 2.08855 2.68995 2.68795 2.83020 2.65270 2.65463 2.66048 2.06249 2.65704 2.06203 2.06775 2.06771 2.09071 2.08166 2.09073 1.88880 1.88982 1.67826 2.10291 1.92919 1.92590 1.87245 2.06330 1.96385 2.25603 1.87467 1.79354 1.97380 1.97394 1.92975 1.92922 1.86447 2.10180 2.07543 2.10594 1.96838 2.11832 2.19648 2.21603 2.24282 1.82434 2.06519 2.06286 2.15508 2.08578 2.09358 2.10382 2.09212 2.08122 2.10984 2.06613 2.10678 2.11016 2.06129 2.10656 2.11522 1.93650 1.92703 1.93718 1.89742 1.86640 1.89764 1.13693 -1.16976 3.12683 -1.57375 1.57907 0.38278 -2.74759 2.75268 -0.37769 -3.14140 -0.00045 -3.13508 0.00084 0.00728 -3.13999 -3.14150 0.00026 -0.00063 3.14113 0.00043 -3.14016 -0.00027 3.14026 2.08047 -1.06218 -2.08045 1.06008 -3.14143 -0.00001 1.03057 -2.11120 -1.03032 2.11110 -3.13808 -0.00035 0.00929 -3.13616 3.13792 -0.00034 -0.00936 3.13555 2.10285 -0.00204 -2.10768 -1.03760 3.14069 1.03505 -3.12685 -0.00182 0.00288 3.12791 3.12683 0.00170 -0.00291 -3.12804 -0.00594 -3.13093 3.13953 0.01454 0.00604 3.13108 -3.13894 -0.01389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000040 0.007152 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.921784e-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 R27 R28 1 1 1 1 2 3 6 6 6 7 8 8 8 8 9 9 10 12 12 13 13 14 14 15 16 17 17 17 3 4 5 12 11 27 7 9 11 10 10 11 18 19 13 14 17 15 16 15 20 16 21 22 23 24 25 26 1.862 1.618 1.6191 1.8617 1.2564 1.0017 1.4408 1.4202 1.421 1.3214 1.5127 1.5345 1.1052 1.1052 1.4235 1.4224 1.4976 1.4038 1.4048 1.4078 1.0914 1.406 1.0912 1.0942 1.0942 1.1064 1.1016 1.1064 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 A46 A47 3 3 3 4 4 5 1 7 7 9 6 10 10 10 11 11 18 6 6 13 7 7 8 2 2 6 1 1 15 9 9 15 9 9 16 12 12 13 12 12 14 10 10 10 24 24 25 1 1 1 1 1 1 3 6 6 6 7 8 8 8 8 8 8 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 4 5 12 5 12 12 27 9 11 11 10 11 18 19 18 19 19 13 14 14 8 17 17 6 8 8 15 16 16 15 20 20 16 21 21 13 22 22 14 23 23 24 25 26 25 26 26 108.2451 108.2586 96.1605 120.4833 110.5389 110.3401 107.2802 118.209 112.5222 129.2688 107.4023 102.7632 113.1048 113.089 110.5746 110.5218 106.8263 120.4208 118.9112 120.6672 112.7877 121.3695 125.8427 126.9663 128.5091 104.5246 118.3423 118.1833 123.4709 119.5017 119.9498 120.5482 119.8651 119.2413 120.8932 118.3845 120.7068 120.9018 118.1082 120.6756 121.2095 110.9576 110.4161 110.9922 108.7119 106.9306 108.7251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 5 12 3 3 4 4 5 5 9 11 7 7 11 11 7 7 9 9 6 6 11 11 18 18 19 19 10 10 18 18 19 19 6 6 14 14 6 6 13 13 7 7 7 8 8 8 1 1 16 16 1 1 15 15 9 9 20 20 9 9 21 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 3 3 3 12 12 12 12 12 12 7 7 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 27 27 27 15 16 15 16 15 16 10 10 13 14 13 14 2 8 2 8 8 17 7 17 7 17 7 17 2 6 2 6 2 6 15 20 15 20 16 21 16 21 24 25 26 24 25 26 13 22 13 22 14 23 14 23 12 22 12 22 12 23 12 65.1677 -66.9935 179.1932 -90.0149 90.6384 22.1155 -157.2312 157.893 -21.4537 -179.9863 -0.0412 -179.6491 0.0224 0.4165 -179.9121 -179.9903 0.0354 -0.0528 179.9729 0.0283 -179.918 -0.0072 179.9363 119.2279 -60.8286 -119.1713 60.7722 -179.9909 -0.0171 59.0252 -121.001 -59.0514 120.9224 -179.7988 -0.0207 0.5356 -179.6863 179.7903 -0.0129 -0.5391 179.6577 120.4949 -0.1107 -120.7558 -59.4441 179.9503 59.3052 -179.1539 -0.1037 0.1557 179.206 179.1538 0.0858 -0.1569 -179.2249 -0.3379 -179.3863 179.8853 0.837 0.342 179.4048 -179.8581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 244.18299999999988 AuxInfo=1/0/N:17,13,14,15,16,8,10,9,12,11,7,6,2,3,4,5,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:27SO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s6;s7s8;s2s6s8;s1;s9;s9;s12s13;s12s14;s10;s8;s8;s13;s14;s15;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.753173 0.000000 1.634956 7.576724 0.000000 1.455750 6.854902 2.485886 0.000000 1.454655 7.539748 2.503059 2.528653 0.000000 5.931171 2.371264 6.553283 6.529364 6.506133 0.000000 6.785876 3.505358 7.255889 7.573136 7.210703 1.377484 0.000000 8.153394 2.429210 8.787351 8.602240 8.752239 2.299372 2.336800 0.000000 4.545571 2.943657 5.219171 5.183623 5.161032 1.385601 2.431714 3.644691 0.000000 7.968991 3.507235 8.470100 8.655935 8.431551 2.148414 1.294554 1.492259 3.474849 0.000000 6.803667 1.219387 7.521202 7.155851 7.481829 1.403602 2.324470 1.501455 2.454692 2.313771 0.000000 1.745868 5.150718 2.687239 2.595758 2.577819 4.185303 5.073943 6.415546 2.799702 6.234047 5.092882 0.000000 4.023849 2.875512 4.707656 4.325051 4.961485 2.416328 3.648359 4.342340 1.399728 4.524106 2.929055 2.416129 0.000000 4.023883 4.248170 4.707572 4.982007 4.302736 2.416660 2.914555 4.664207 1.399897 4.144341 3.673034 2.415986 2.415946 0.000000 2.725717 4.145119 3.493150 2.947836 3.830227 3.690851 4.817063 5.723351 2.424400 5.816105 4.302647 1.395032 1.394798 2.789643 0.000000 2.725809 5.192356 3.493112 3.847632 2.927094 3.691101 4.288180 5.971254 2.424547 5.525882 4.839916 1.394870 2.789728 1.394799 2.415982 0.000000 9.242542 4.907993 9.651730 10.024150 9.616009 3.593312 2.460911 2.606840 4.853182 1.488070 3.754985 7.534768 5.962438 5.319690 7.219000 6.697962 0.000000 8.749122 2.809304 9.261080 9.131553 9.470189 3.033213 3.054355 1.091461 4.316910 2.137812 2.147781 7.029736 4.814202 5.441188 6.206843 6.704870 2.924979 0.000000 8.749282 2.809237 9.524385 9.160670 9.250547 3.032955 3.053834 1.091401 4.316726 2.137750 2.147818 7.029753 5.036059 5.236292 6.380563 6.539762 2.924595 1.809444 0.000000 4.848376 2.347399 5.454270 4.907401 5.903031 2.696183 3.982106 4.121751 2.182906 4.603383 2.709888 3.379565 1.085445 3.416729 2.123071 3.873458 6.055475 4.395937 4.838209 0.000000 4.866191 4.773112 5.487447 5.931850 4.901788 2.673479 2.667644 4.681644 2.170387 3.886200 3.991133 3.391938 3.410306 1.087324 3.876738 2.140390 4.844557 5.534402 5.167064 4.334892 0.000000 2.890449 4.573884 3.552882 2.599020 4.192589 4.555125 5.744566 6.406783 3.399418 6.657931 4.952868 2.167324 2.141055 3.875726 1.086365 3.408477 8.084532 6.778207 7.064696 2.413906 4.962916 0.000000 2.892335 6.194739 3.559320 4.205983 2.580867 4.554571 4.938515 6.797753 3.399009 6.199575 5.769991 2.168199 3.875882 2.140096 3.409191 1.086377 7.238179 7.578576 7.317350 4.959649 2.437222 4.321219 0.000000 9.853240 5.219160 10.394450 10.605943 10.143532 4.165296 3.156493 2.886000 5.447778 2.118201 4.147478 8.142941 6.577144 5.879081 7.843538 7.268148 1.093007 3.310765 2.780633 6.665811 5.340488 8.717959 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181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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|V|V|V|V|V|V|V|V|V -88.34970 -18.80987 -18.77514 -18.76271 -18.75831 -14.09653 -14.06548 -10.03244 -9.98127 -9.97619 -9.95164 -9.94189 -9.94152 -9.94004 -9.93312 -9.93259 -9.92362 -7.95038 -5.96961 -5.96851 -5.96548 -1.11504 -1.03126 -0.98594 -0.98339 -0.97293 -0.85413 -0.81309 -0.74784 -0.74287 -0.71667 -0.69685 -0.65071 -0.61808 -0.60053 -0.57481 -0.55095 -0.53606 -0.49276 -0.48733 -0.46399 -0.45689 -0.43559 -0.42357 -0.42027 -0.41649 -0.41238 -0.40526 -0.39742 -0.39439 -0.38696 -0.37779 -0.36863 -0.35941 -0.34903 -0.33804 -0.31425 -0.30115 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3.549488 0.000000 7.054583 1.256390 7.494928 7.567837 7.948682 1.421045 2.379869 1.534460 2.567317 2.380881 0.000000 1.861749 5.346204 2.770766 2.863137 2.860643 4.196265 5.029601 6.508224 2.776178 6.252565 5.221665 0.000000 4.125628 2.951337 4.704217 4.540339 5.246946 2.467889 3.768234 4.500300 1.423475 4.694040 3.043101 2.414872 0.000000 4.121032 4.477575 4.705289 5.243766 4.529319 2.448139 2.789010 4.718904 1.422401 4.092954 3.813697 2.410708 2.472845 0.000000 2.813918 4.296479 3.520894 3.152423 4.106221 3.747602 4.900380 5.889227 2.445825 5.959319 4.449313 1.403776 1.407841 2.842286 0.000000 2.812494 5.459605 3.526669 4.105442 3.142421 3.735631 4.194702 6.057898 2.447814 5.498195 5.008619 1.404820 2.848605 1.405999 2.473729 0.000000 9.274323 5.050344 9.665533 10.243534 9.616593 3.667690 2.459528 2.680391 4.893474 1.497625 3.846156 7.478910 6.128246 5.169002 7.335917 6.555276 0.000000 9.011788 2.882325 9.230668 9.641198 9.839901 3.102273 3.125670 1.105186 4.448446 2.195898 2.183562 7.167030 5.108751 5.445015 6.492791 6.760423 3.045598 0.000000 9.007706 2.881658 9.575762 9.528200 9.733928 3.101271 3.125206 1.105233 4.447548 2.195741 2.182928 7.166594 5.105035 5.444584 6.490950 6.761124 3.045029 1.774866 0.000000 4.989870 2.206666 5.499016 5.145772 6.218884 2.701906 4.133218 4.256665 2.183741 4.800741 2.722539 3.412736 1.091419 3.458612 2.176040 3.939943 6.291993 4.769284 4.763142 0.000000 4.990154 4.972968 5.507534 6.218026 5.139833 2.658004 2.390024 4.641978 2.174906 3.694666 4.076711 3.411705 3.453613 1.091166 3.933220 2.177818 4.516804 5.372115 5.371962 4.348771 0.000000 2.930654 4.729799 3.584634 2.707985 4.419966 4.645100 5.890043 6.634018 3.446113 6.872373 5.130437 2.176370 2.182102 3.936198 1.094204 3.457726 8.291888 7.181865 7.176153 2.524554 5.027222 0.000000 2.927259 6.505772 3.593581 4.414298 2.692296 4.628651 4.839015 6.896494 3.448943 6.160380 5.968843 2.176977 3.942486 2.183678 3.457341 1.094199 7.050013 7.604207 7.602744 5.033875 2.533260 4.348601 0.000000 9.939420 5.414758 10.477487 10.828540 10.253034 4.281026 3.191564 3.001117 5.538904 2.156898 4.285007 8.142900 6.713483 5.873860 7.948805 7.252957 1.106365 3.447649 2.953562 6.802563 5.248194 8.873471 7.755962 0.000000 9.060393 5.745394 9.449964 10.155527 9.232372 3.975937 2.571538 3.572341 4.986175 2.146462 4.495881 7.345433 6.335697 4.949927 7.411456 6.267645 1.101566 4.007821 4.007786 6.676642 4.117737 8.432226 6.603547 1.794285 0.000000 9.945414 5.415664 10.164806 10.930446 10.356272 4.283085 3.193384 3.000786 5.541376 2.157337 4.285958 8.145434 6.717978 5.876334 7.952215 7.254528 1.106372 2.953863 3.445824 6.808229 5.250444 8.879940 7.759733 1.777927 1.794438 0.000000 2.361862 8.455812 1.001669 3.024828 3.039970 7.535298 8.282689 9.777130 6.178600 9.505905 8.484115 3.667133 5.652528 5.658939 4.409551 4.421641 10.645960 10.225656 10.569001 6.412898 6.430453 4.332023 4.352575 11.458908 10.402738 11.144811 0.000000 1.1573926 0.1738064 0.1578194 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6804 LenP2D= 22130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1193.55446622024 -1193.38001406327 0.174452156974 -1193.98631241053 -0.606298347260 -1194.08323029579 -0.096917885265 -1194.18323730925 -0.100007013453 -1194.19344707908 -0.010209769832 -1194.19572819777 -0.002281118692 -1194.19593621479 -0.000208017022 -1194.19596355354 -0.000027338749 -1194.19596517527 -0.000001621726 -1194.19607006895 -0.000104893686 -1194.19606980089 0.000000268069 -1194.19607026121 -0.000000460324 -1194.19607033223 -0.000000071023 -1194.19607035405 -0.000000021820 -1194.19607035596 -0.000000001907 -1194.19607035604 -0.000000000077 -1194.19607035605 -0.000000000016 -1194.19607035607 -0.000000000017 -1194.19607036 19 1.191879797442e+03 -5.432016376029e+03 1.733060826403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74404248e+00 4.43400609e-01 -1.28248112e+00 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.075505465 0.006886102 -0.026706376 -0.024757424 -0.048646517 0.008611306 -0.022214680 0.042682319 -0.074125824 -0.056984277 -0.160145166 0.008274310 -0.051690090 0.114583578 0.102749470 -0.014649752 -0.030033493 0.001121201 -0.010431553 0.036628693 -0.001557212 0.001150432 0.010697661 -0.001114595 -0.010398634 0.008518301 -0.000143435 0.035549584 0.006765463 -0.000915783 0.024965241 0.018804704 -0.004915543 0.042898051 0.000781901 -0.005720859 -0.004617472 -0.013380325 -0.008283754 -0.001787750 0.011885126 0.004654491 -0.000858455 -0.006131265 -0.003897422 0.000540911 0.010512657 0.002178057 -0.010520821 0.003226033 -0.001026518 0.006991609 -0.007650293 -0.001428733 0.006869578 -0.006743692 0.003598179 0.005366422 -0.002085249 0.001853844 0.005004112 0.001905703 -0.000348481 -0.004735172 -0.004568705 0.000115739 -0.005425896 0.002849899 0.002430051 0.007584577 0.001017489 0.004765043 -0.000069206 0.005926949 -0.000971083 0.007677743 -0.000465628 -0.004957490 -0.000962543 -0.003822246 -0.004238583 0.160145166 0.031628182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1194.28471839736 -1194.28479751593 -0.000079118574 -1194.28479735755 0.000000158378 -1194.28479772069 -0.000000363132 -1194.28487510442 -0.000077383734 -1194.28487389366 0.000001210758 -1194.28487535254 -0.000001458875 -1194.28487531616 0.000000036376 -1194.28487543543 -0.000000119267 -1194.28487544718 -0.000000011752 -1194.28487544736 -0.000000000178 -1194.28487544742 -0.000000000065 -1194.28487544742 0.000000000000 -1194.28487544743 -0.000000000005 -1194.28487545 14 1.189672935750e+03 -5.338536720167e+03 1.688309214458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 V V V V V V V V V -88.318147 -18.799404 -18.781846 -18.781665 -18.779175 -14.101495 -14.070118 -10.041095 -9.988229 -9.987498 -9.969087 -9.954221 -9.945062 -9.944384 -9.935123 -9.933420 -9.932338 -7.908671 -5.928256 -5.927325 -5.925820 -1.006101 -1.000761 -0.962975 -0.914769 -0.897631 -0.842317 -0.803694 -0.740360 -0.729359 -0.712628 -0.690162 -0.648403 -0.606778 -0.583212 -0.556370 -0.529498 -0.496552 -0.486749 -0.472370 -0.470849 -0.451231 -0.437025 -0.417873 -0.416729 -0.410151 -0.407525 -0.400577 -0.397946 -0.396561 -0.385788 -0.370930 -0.361787 -0.354532 -0.340074 -0.338891 -0.287613 -0.285597 -0.283484 -0.271727 -0.260928 -0.259600 -0.254530 -0.243678 -0.237325 -0.222237 -0.118626 -0.095971 -0.088330 -0.066410 -0.050191 -0.016920 0.003078 0.014693 0.035500 0.051415 0.058229 0.080910 0.084359 0.088011 0.096778 0.111372 0.130398 0.137231 0.138497 0.144897 0.158365 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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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74107 1.22732 0.97817 1.00472 1.16353 0.54244 1.79847 1.79658 1.79482 0.20894 0.20767 0.21025 0.71827 0.71006 0.65847 0.50881 0.26163 0.47762 1.13253 0.85915 0.97695 0.85877 1.30024 1.05341 1.02044 0.41824 0.22912 0.36806 1.13266 0.85919 0.96523 0.95960 1.06024 1.32972 0.94576 0.36087 0.57685 0.37880 1.13288 0.85886 0.98415 1.01184 1.18786 0.90231 1.16621 0.47309 0.32673 0.46102 1.13288 0.85886 0.98403 1.01166 1.21876 0.92243 1.11502 0.48945 0.33891 0.43422 1.15927 0.83088 0.83170 0.74912 0.97282 0.92159 1.15476 0.14029 0.09707 0.43093 1.16008 0.82991 0.91480 0.81597 0.95834 0.97682 0.88456 0.03104 0.17833 0.28934 1.17417 0.81416 0.72429 0.69745 0.90239 0.87614 0.94534 0.16791 0.07668 0.26637 1.17439 0.81409 0.76987 0.30290 0.80653 0.96153 0.80464 -0.08604 -0.18351 0.19632 1.17445 0.81414 0.77804 0.33957 0.88485 0.90321 0.75086 -0.05391 -0.00619 0.17369 1.17455 0.81410 0.79262 0.23934 0.88565 0.84909 0.74555 0.07393 0.07389 0.15891 1.17441 0.81391 0.74989 0.59616 0.76433 0.95344 0.86949 -0.07078 -0.02323 0.25428 1.17434 0.81407 0.75177 0.56137 0.91351 0.94568 0.76804 0.02325 0.14167 0.23291 1.17434 0.81407 0.75169 0.55698 0.92408 0.92987 0.77236 0.05256 0.14941 0.23271 1.17438 0.81402 0.75481 0.56313 0.93133 0.93613 0.74614 0.01155 0.08541 0.20781 1.17438 0.81403 0.75452 0.55567 0.92186 0.94359 0.74921 -0.02718 0.11079 0.21033 1.17417 0.81436 0.72549 0.71473 0.90755 0.90697 0.93077 0.19251 0.18042 0.20478 0.49889 0.21837 0.49888 0.21845 0.50390 0.18258 0.50839 0.19752 0.50654 0.21147 0.50669 0.21078 0.50437 0.25619 0.50509 0.23665 0.50438 0.25627 0.47442 0.14452 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 26 27 S O O O O N N C C C C C C C C C C H H H H H H H H H H 0.991165 -0.216893 -0.568937 -0.504927 -0.506224 -0.288430 -0.039196 -0.644908 0.439286 0.241281 0.192377 -0.081893 -0.326610 -0.358082 -0.224704 -0.207211 -0.751755 0.282736 0.282676 0.313524 0.294090 0.281991 0.282534 0.239443 0.258253 0.239351 0.381062 0.00000 3.31715177e+00 7.67679733e-01 -4.75378716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4314 1.9512 -1.2083 8.7381 -91.2272 -113.6371 -109.0446 6.6061 11.1394 -1.1543 13.4091 -9.0009 -4.4083 6.6061 11.1394 -1.1543 290.3710 26.1871 17.8708 31.1971 28.8482 -67.5826 34.4485 -3.2344 5.2092 2.2639 -6326.6261 -1043.9938 -280.1769 39.3110 439.1741 124.2563 -41.9097 -1.8193 -38.4819 -1487.6731 -1169.7273 -223.3132 -51.7877 30.6714 0.2270 0 -1194.2848754 3.775E-9 8.1E-5 9.969353,-6.6919162,-3.2774368,4.911474,8.2818714,-0.8582132 C01 [X(C10H10N2O4S1)] 3.3171518 0.7676797 -0.4753787 @ 0.000030907 0.000513918 0.000054469 0.000013787 -0.000007988 0.000000203 -0.000062270 -0.000015187 -0.000042454 -0.000151612 -0.000329530 0.000074468 0.000064258 -0.000160534 -0.000078026 -0.000000750 0.000024348 -0.000013796 -0.000005075 -0.000084980 0.000000998 0.000054119 -0.000094173 0.000031581 0.000062114 -0.000036521 -0.000003979 -0.000012368 0.000073801 -0.000004892 -0.000107225 0.000056448 0.000020112 0.000112276 0.000025407 0.000012214 0.000021072 0.000043633 0.000008666 0.000028055 -0.000033423 -0.000009570 -0.000048648 -0.000000933 0.000004029 -0.000085497 -0.000017660 -0.000020467 0.000055793 0.000027422 -0.000003824 -0.000010153 0.000010063 -0.000007908 -0.000000027 0.000007212 -0.000005995 -0.000017070 -0.000011379 -0.000000036 -0.000009881 0.000017316 0.000003923 0.000010591 -0.000008279 0.000002912 0.000035231 0.000017323 -0.000003715 -0.000011097 -0.000008188 0.000003585 -0.000003320 -0.000002637 -0.000003322 -0.000005395 -0.000007504 -0.000002474 0.000042186 0.000002024 -0.000016704 244.18299999999988 AuxInfo=1/0/N:17,13,14,15,16,8,10,9,12,11,7,6,2,3,4,5,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:27SO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s6;s7s8;s2s6s8;s1;s9;s9;s12s13;s12s14;s10;s8;s8;s13;s14;s15;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000066638 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.18299999999988 0 1 AuxInfo=1/0/N:17,13,14,15,16,8,10,9,12,11,7,6,2,3,4,5,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:27SO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s6;s7s8;s2s6s8;s1;s9;s9;s12s13;s12s14;s10;s8;s8;s13;s14;s15;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21167.inp" -scrdir="/scratch/" chk=000066638-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066638 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 32 16 16 16 16 14 14 12 12 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 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 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 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| 0.000544 0.000086 0.080031 0.017790 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.272723e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.2696941098 198 460 198 66 66 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 27 27 27 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 0 0 244.18299999999988 AuxInfo=1/0/N:17,13,14,15,16,8,10,9,12,11,7,6,2,3,4,5,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:27SO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s6;s7s8;s2s6s8;s1;s9;s9;s12s13;s12s14;s10;s8;s8;s13;s14;s15;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.073903 0.000000 1.861993 7.502233 0.000000 1.617960 7.335207 2.823334 0.000000 1.619134 8.160917 2.824489 2.810207 0.000000 6.057926 2.396905 6.537997 6.797825 6.784070 0.000000 6.844677 3.591035 7.295631 7.790053 7.300566 1.440799 0.000000 8.367182 2.516711 8.777321 8.995863 9.115516 2.338306 2.362823 0.000000 4.637867 3.076976 5.190070 5.418947 5.414225 1.420187 2.455050 3.741349 0.000000 8.092812 3.615481 8.510544 8.952924 8.604443 2.227284 1.321395 1.512745 3.549487 0.000000 7.054583 1.256390 7.494927 7.567837 7.948682 1.421045 2.379869 1.534460 2.567316 2.380881 0.000000 1.861749 5.346203 2.770767 2.863137 2.860644 4.196265 5.029601 6.508224 2.776178 6.252564 5.221664 0.000000 4.125628 2.951337 4.704217 4.540339 5.246947 2.467890 3.768234 4.500301 1.423476 4.694040 3.043101 2.414872 0.000000 4.121032 4.477575 4.705290 5.243767 4.529319 2.448139 2.789010 4.718904 1.422401 4.092953 3.813696 2.410708 2.472845 0.000000 2.813917 4.296478 3.520893 3.152423 4.106221 3.747602 4.900380 5.889227 2.445825 5.959319 4.449313 1.403775 1.407841 2.842286 0.000000 2.812494 5.459604 3.526669 4.105442 3.142422 3.735631 4.194702 6.057898 2.447814 5.498195 5.008618 1.404820 2.848605 1.405999 2.473728 0.000000 9.274323 5.050343 9.665533 10.243535 9.616593 3.667689 2.459528 2.680390 4.893474 1.497626 3.846156 7.478910 6.128246 5.169002 7.335917 6.555276 0.000000 9.011788 2.882324 9.230668 9.641198 9.839902 3.102272 3.125670 1.105186 4.448445 2.195898 2.183562 7.167029 5.108751 5.445014 6.492791 6.760423 3.045597 0.000000 9.007706 2.881658 9.575762 9.528200 9.733929 3.101270 3.125206 1.105233 4.447547 2.195740 2.182929 7.166593 5.105035 5.444583 6.490950 6.761124 3.045028 1.774866 0.000000 4.989870 2.206665 5.499016 5.145772 6.218885 2.701907 4.133218 4.256665 2.183741 4.800741 2.722539 3.412735 1.091419 3.458612 2.176040 3.939942 6.291993 4.769283 4.763142 0.000000 4.990154 4.972968 5.507535 6.218026 5.139834 2.658004 2.390024 4.641978 2.174906 3.694666 4.076712 3.411705 3.453614 1.091166 3.933220 2.177818 4.516804 5.372115 5.371962 4.348772 0.000000 2.930653 4.729799 3.584634 2.707985 4.419966 4.645101 5.890044 6.634019 3.446114 6.872373 5.130437 2.176370 2.182102 3.936198 1.094205 3.457726 8.291889 7.181865 7.176154 2.524555 5.027222 0.000000 2.927259 6.505772 3.593582 4.414298 2.692296 4.628651 4.839016 6.896494 3.448944 6.160380 5.968843 2.176978 3.942487 2.183679 3.457341 1.094200 7.050014 7.604207 7.602745 5.033875 2.533261 4.348602 0.000000 9.939420 5.414758 10.477487 10.828540 10.253035 4.281025 3.191564 3.001117 5.538904 2.156898 4.285008 8.142900 6.713484 5.873860 7.948806 7.252957 1.106365 3.447649 2.953562 6.802564 5.248195 8.873472 7.755962 0.000000 9.060393 5.745394 9.449964 10.155527 9.232372 3.975937 2.571538 3.572340 4.986175 2.146462 4.495881 7.345433 6.335697 4.949927 7.411456 6.267645 1.101567 4.007821 4.007786 6.676642 4.117737 8.432227 6.603547 1.794285 0.000000 9.945414 5.415664 10.164806 10.930446 10.356272 4.283084 3.193384 3.000785 5.541376 2.157338 4.285958 8.145434 6.717978 5.876334 7.952215 7.254528 1.106373 2.953863 3.445824 6.808228 5.250443 8.879940 7.759733 1.777927 1.794438 0.000000 2.361862 8.455812 1.001669 3.024827 3.039969 7.535298 8.282689 9.777131 6.178601 9.505905 8.484114 3.667134 5.652528 5.658939 4.409551 4.421641 10.645961 10.225656 10.569001 6.412898 6.430453 4.332022 4.352575 11.458909 10.402738 11.144811 0.000000 C10H10N2O4S 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 0 0 244.18299999999988 AuxInfo=1/0/N:17,13,14,15,16,8,10,9,12,11,7,6,2,3,4,5,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,13.1,15.1,16.1/rA:27SO1OO1O1NN2CC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s6;s7s8;s2s6s8;s1;s9;s9;s12s13;s12s14;s10;s8;s8;s13;s14;s15;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1573928 0.1738064 0.1578194 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= 8001 NPrTT= 40856 LenC2= 6804 LenP2D= 22130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1193.59558345369 -1193.17272912154 0.422854332151 -1193.69757952597 -0.524850404430 -1193.30528996473 0.392289561237 -1194.25359220892 -0.948302244192 -1194.20587915215 0.047713056773 -1194.25998374475 -0.054104592602 -1194.28380332130 -0.023819576551 -1194.28469505223 -0.000891730927 -1194.28478962514 -0.000094572915 -1194.28481944487 -0.000029819730 -1194.28482297236 -0.000003527484 -1194.28486766066 -0.000044688300 -1194.28486521655 0.000002444108 -1194.28486799082 -0.000002774265 -1194.28486793781 0.000000053003 -1194.28486802415 -0.000000086339 -1194.28486803595 -0.000000011796 -1194.28486803755 -0.000000001602 -1194.28486803769 -0.000000000144 -1194.28486803772 -0.000000000025 -1194.28486803776 -0.000000000038 -1194.28486804 22 1.189672918073e+03 -5.338536684863e+03 1.688309204643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022964. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 5.82D+02 1.45D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 3.10D+02 3.95D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 8.32D-01 1.65D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 7.65D-04 5.54D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 1.46D-07 4.47D-05. 17 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 1.24D-11 4.16D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 2.51D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.860 -0.126 155.615 0.787 0.238 89.682 449.742 9.192 398.777 17.159 1.806 188.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1367.900S 2017-05-30T17:53:36.000+02:00 -88.31815 -18.79941 -18.78185 -18.78167 -18.77917 -14.10149 -14.07012 -10.04109 -9.98823 -9.98750 -9.96909 -9.95422 -9.94506 -9.94438 -9.93512 -9.93342 -9.93234 -7.90867 -5.92826 -5.92733 -5.92582 -1.00610 -1.00076 -0.96298 -0.91477 -0.89763 -0.84232 -0.80369 -0.74036 -0.72936 -0.71263 -0.69016 -0.64840 -0.60678 -0.58321 -0.55637 -0.52950 -0.49655 -0.48675 -0.47237 -0.47085 -0.45123 -0.43702 -0.41787 -0.41673 -0.41015 -0.40753 -0.40058 -0.39795 -0.39656 -0.38579 -0.37093 -0.36179 -0.35453 -0.34007 -0.33889 -0.28761 -0.28560 -0.28349 -0.27173 -0.26093 -0.25960 -0.25453 -0.24368 -0.23732 -0.22224 -0.11863 -0.09597 -0.08833 -0.06641 -0.05019 -0.01692 0.00308 0.01470 0.03550 0.05141 0.05823 0.08091 0.08436 0.08801 0.09678 0.11137 0.13040 0.13722 0.13850 0.14489 0.15837 0.16934 0.17311 0.17315 0.17974 0.19628 0.21311 0.23034 0.23528 0.23719 0.24757 0.26047 0.26226 0.26886 0.29242 0.30183 0.30543 0.31281 0.31909 0.31971 0.33841 0.34217 0.35369 0.37051 0.37350 0.37759 0.38198 0.39068 0.40445 0.41954 0.42145 0.42923 0.43177 0.43897 0.46570 0.47314 0.47717 0.48908 0.51370 0.51806 0.56529 0.56704 0.57268 0.59324 0.59452 0.59813 0.60300 0.61345 0.62155 0.63376 0.63852 0.67992 0.70798 0.73413 0.73629 0.74178 0.76130 0.77134 0.79429 0.79907 0.80495 0.81588 0.83047 0.83428 0.86905 0.87664 0.90174 0.92187 0.92909 0.95859 0.97212 0.99929 1.02875 1.03245 1.04949 1.06617 1.07134 1.08198 1.10442 1.22848 1.24721 1.26320 1.29931 1.31014 1.35583 1.38892 1.40086 1.42852 1.45995 1.59366 1.68171 5.01085 5.05034 5.08445 7.31106 22.25798 22.36798 22.43265 22.52513 22.54625 22.59451 22.59996 22.61336 22.69330 22.75012 31.45962 31.48012 41.35615 41.41260 41.45154 41.52289 191.54434 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 26 27 S O O O O N N C C C C C C C C C C H H H H H H H H H H 0.991111 -0.216890 -0.568941 -0.504917 -0.506232 -0.288473 -0.039186 -0.644874 0.439337 0.241281 0.192372 -0.081800 -0.326519 -0.358162 -0.224684 -0.207294 -0.751786 0.282724 0.282666 0.313493 0.294109 0.281982 0.282553 0.239454 0.258255 0.239355 0.381065 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 N N C C C C C C C C C C 0.991111 -0.216890 -0.187877 -0.504917 -0.506232 -0.288473 -0.039186 -0.079484 0.439337 0.241281 0.192372 -0.081800 -0.013026 -0.064053 0.057299 0.075259 -0.014721 0.00000 3.30786670e+00 -7.48755687e-01 5.62425369e-01 2.74860030e+02 -1.26211347e-01 1.55614919e+02 7.87138282e-01 2.38232864e-01 8.96822631e+01 -4.7649 -0.0006 0.0011 0.0026 2.3370 6.1750 24.4784 43.6244 62.2116 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 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|A|A|A|A|A|A 24.4306 43.6169 62.2002 88.4278 106.9933 136.7730 147.7574 154.8985 171.3895 178.9981 195.1950 269.7553 288.5564 297.5546 323.2999 334.6098 369.1882 389.7788 392.7914 417.2160 444.5557 467.0513 515.9027 553.8767 559.5554 579.3342 591.9481 617.9231 689.2561 736.4090 762.7073 833.1606 850.4836 863.4008 891.8291 892.9376 939.3892 965.9132 986.2469 988.6074 993.4056 1001.2652 1031.0201 1038.2932 1045.2122 1059.8982 1125.2849 1125.8318 1143.2726 1185.4834 1195.0016 1299.2893 1308.7357 1365.6315 1389.2246 1403.9993 1404.6114 1417.1227 1452.8505 1457.8356 1481.3184 1578.1834 1592.9618 1596.1495 1647.4106 2981.5952 3018.3046 3056.7268 3071.1449 3112.3968 3162.7660 3163.8876 3193.0490 3198.9216 3479.4358 7.4900 5.6348 4.0613 6.6067 4.3564 2.8061 1.2337 5.2279 1.5661 5.9192 6.4097 3.2346 5.6403 4.3946 9.0640 5.6532 6.8396 5.9029 6.3190 2.9990 2.3125 7.8482 3.9706 5.5523 6.7556 5.4139 4.4111 7.1307 7.2997 3.8218 6.1500 13.0877 1.2576 1.5082 3.3718 1.8930 6.0824 17.1989 2.0724 2.0016 2.3097 1.3424 1.5154 5.6540 1.2512 2.0997 1.2796 1.2910 5.0132 1.1932 1.4906 1.2917 3.9452 2.9307 6.7280 1.2267 1.3918 3.3103 1.1208 1.0459 2.7004 6.1531 7.0712 5.9008 12.1278 1.0380 1.0620 1.0970 1.0993 1.0985 1.0912 1.0913 1.0954 1.0947 1.0661 0.0026 0.0063 0.0093 0.0304 0.0294 0.0309 0.0159 0.0739 0.0271 0.1117 0.1439 0.1387 0.2767 0.2292 0.5582 0.3729 0.5493 0.5284 0.5744 0.3076 0.2693 1.0087 0.6227 1.0036 1.2462 1.0706 0.9107 1.6042 2.0432 1.2211 2.1079 5.3527 0.5359 0.6624 1.5800 0.8893 3.1624 9.4543 1.1877 1.1526 1.3429 0.7929 0.9491 3.5912 0.8054 1.3898 0.9547 0.9641 3.8607 0.9880 1.2542 1.2847 3.9812 3.2202 7.6503 1.4247 1.6178 3.9168 1.3938 1.3096 3.4911 9.0293 10.5719 8.8575 19.3926 5.4368 5.7005 6.0393 6.1091 6.2698 6.4314 6.4364 6.5802 6.6004 7.6041 1.7538 0.4799 1.0160 0.4588 2.4727 5.2899 2.3636 14.7562 41.3788 6.9306 4.7504 44.8259 16.1127 15.1791 24.0931 8.4720 61.4692 0.5586 9.0483 0.0869 0.1743 18.0810 30.2150 54.1719 131.6631 32.6309 10.1813 0.8925 32.6784 0.8895 16.0585 93.5492 3.3400 73.4875 17.1886 0.4823 4.8498 86.7508 2.4999 7.3173 5.7504 0.5592 7.1875 45.3178 54.3199 100.1403 0.0780 14.2792 37.6801 30.7416 15.4928 10.4755 200.4111 80.0783 0.4354 19.7937 45.0247 20.9521 17.6750 19.4012 184.5919 3.0044 13.2746 183.3029 226.7615 20.5363 0.1665 11.3137 0.6437 7.4187 1.5062 4.2615 6.1495 0.0700 41.4353 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.02 0.01 0.01 0.00 -0.25 0.04 -0.34 0.02 0.00 0.14 0.28 -0.03 0.13 -0.24 0.00 0.00 -0.02 -0.01 0.00 0.11 0.00 0.00 -0.05 0.00 0.01 -0.02 -0.01 0.00 0.10 0.01 0.00 -0.12 0.00 0.02 -0.01 0.00 0.01 -0.06 0.00 0.01 0.02 0.00 0.01 -0.05 0.00 0.01 0.02 -0.01 -0.01 0.23 0.00 0.09 -0.08 0.01 -0.09 -0.08 0.01 0.01 -0.10 -0.01 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