Gaussian 09 GINC-KIMIK2028 CBGUSER 000257597 EM64L-G09RevD.01 22-Feb-2018 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 277.70619999999985 0 1 AuxInfo=1/0/N:10,11,15,16,12,13,8,17,7,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:29ClSS1OO1NC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2;s2s3s6;s6;s6;s7;s7;s4s5s8;s12;s13;s1s15s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12330.inp" -scrdir="/scratch/" chk=000257597.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 000257597 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 35 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R29 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 8 9 9 7 14 14 9 10 11 12 13 14 18 19 20 21 22 23 24 25 15 26 16 27 17 28 17 29 1.7238 1.8088 1.7801 1.6617 1.3992 1.3908 1.201 1.342 1.4817 1.4795 1.407 1.3966 1.4905 1.1176 1.1176 1.1093 1.1093 1.0996 1.1031 1.108 1.108 1.3925 1.0893 1.3986 1.094 1.4012 1.091 1.3963 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 9 9 10 4 4 12 2 2 2 14 14 18 2 2 3 6 6 6 20 20 21 6 6 6 23 23 24 7 7 15 7 7 16 4 4 5 12 12 17 13 13 17 1 1 15 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 14 10 11 11 12 13 13 14 18 19 18 19 19 3 6 6 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 16 27 27 5 8 8 17 28 28 17 29 29 15 16 16 101.9483 124.1358 120.091 122.342 117.5671 111.6914 125.4737 122.8349 104.0604 112.2041 112.2047 112.4208 112.4226 103.7906 122.381 114.5108 123.1082 110.6335 110.6345 111.4469 106.8386 108.5701 108.5711 111.3316 111.2219 111.2208 107.2051 107.2067 108.4659 118.4349 119.9312 121.6339 118.1966 121.3883 120.4151 124.2446 106.7093 129.0461 119.0286 120.5153 120.4562 119.325 120.1002 120.5748 118.7831 119.0369 122.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 14 14 7 7 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 4 4 13 13 4 4 12 12 2 2 18 18 19 19 7 7 26 26 7 7 27 27 12 12 28 28 13 13 29 29 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 9 9 7 7 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 14 18 19 3 6 12 13 5 8 2 3 2 3 20 21 22 20 21 22 23 24 25 23 24 25 15 26 15 26 16 27 16 27 4 5 4 5 4 5 17 28 17 28 17 29 17 29 1 16 1 16 1 15 1 15 -179.9999 58.2035 -58.2008 0.0032 -179.9977 179.9777 -0.0268 -0.0033 179.9963 -179.9988 0.0004 0.0051 -179.9958 59.0942 -59.1052 179.9935 -120.9095 120.8911 -0.0102 179.9884 60.497 -60.5189 -0.0079 -119.4992 119.4849 179.9947 -0.0048 -0.0009 179.9996 -179.9943 0.0074 0.0006 -179.9976 179.9766 -0.0239 -58.3706 121.6289 58.3221 -121.6784 0.0005 -179.9996 179.9999 -0.0001 0.0 -179.9999 179.9983 -0.0017 -180.0 0.0002 0.0001 -179.9998 179.9997 -0.0004 -0.0003 179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 174 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 29 29 29 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= 9591 NPrTT= 46750 LenC2= 7487 LenP2D= 23016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.79D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00075 0.00101 0.00428 0.00627 0.01062 0.01436 0.01714 0.01987 0.02048 0.02083 0.02101 0.02115 0.02120 0.02128 0.02134 0.02150 0.02156 0.04807 0.05952 0.06587 0.06963 0.07218 0.07356 0.07394 0.07593 0.11967 0.12421 0.14181 0.15432 0.15878 0.15945 0.15996 0.16009 0.16088 0.16168 0.16196 0.16297 0.16781 0.17045 0.20660 0.21544 0.22034 0.23428 0.24366 0.24898 0.24942 0.25170 0.25698 0.27116 0.28093 0.31007 0.32122 0.32604 0.32671 0.32820 0.32918 0.33189 0.33478 0.33587 0.33947 0.34275 0.34684 0.34723 0.34800 0.34929 0.36979 0.38994 0.40878 0.41721 0.43857 0.44353 0.45773 0.45926 0.48291 0.49012 0.58134 0.66640 0.72086 0.78025 0.94201 RFO step: Lambda=-5.91438643D-08. 1 2 3 0.00195461 0.00000166 0.00000000 0.00000108 0.00000011 0.00000011 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 R29 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 3.44578 3.52057 3.54878 3.22705 2.69938 2.67419 2.35068 2.58528 2.80086 2.79922 2.67131 2.67478 2.86625 2.11467 2.07572 2.08516 2.08830 2.08132 2.08110 2.08418 2.09142 2.66298 2.06664 2.67250 2.05966 2.66373 2.06613 2.65816 2.06676 1.75490 2.18117 2.07269 2.15465 2.05573 1.97261 2.19471 2.11586 1.97154 1.83111 1.89955 1.90436 1.94705 1.90597 2.15449 1.96128 2.16697 1.92177 1.92886 1.90099 1.87791 1.91598 1.91833 1.90149 1.92617 1.94640 1.88895 1.90185 1.89796 2.09263 2.08013 2.11042 2.07083 2.10988 2.10247 2.18397 1.87358 2.22502 2.07239 2.10431 2.10649 2.09058 2.09125 2.10135 2.07756 2.08155 2.12407 1.86000 -0.21240 -2.25055 0.16297 -3.00977 -3.12344 0.01902 -0.04854 3.05783 -3.04201 0.06818 0.08270 -3.09030 0.87050 -1.20180 2.97230 -2.25518 1.95571 -0.15337 2.70564 0.63397 -1.47762 -0.45269 -2.52435 1.64725 -3.14054 0.00252 0.00023 -3.13989 3.14130 -0.00021 0.00064 -3.14087 2.58885 -0.58905 -1.66499 1.44030 0.44239 -2.73551 -0.00084 -3.14151 3.13925 -0.00141 -0.00088 3.14091 3.14062 -0.00077 -3.14092 0.00059 -0.00025 3.14126 -3.14140 0.00028 0.00000 -3.14151 0.00005 -0.00001 0.00007 -0.00001 0.00003 0.00002 0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00008 0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00005 -0.00021 0.00026 -0.00003 0.00004 -0.00001 -0.00003 -0.00008 0.00005 -0.00002 0.00000 0.00007 0.00009 -0.00010 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00002 0.00006 -0.00002 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00085 0.00093 0.00087 -0.00069 -0.00065 -0.00032 -0.00042 -0.00014 -0.00022 -0.00059 -0.00055 -0.00052 -0.00048 0.00074 0.00076 0.00077 0.00068 0.00070 0.00071 0.00339 0.00328 0.00335 0.00345 0.00335 0.00342 -0.00010 -0.00009 0.00000 0.00001 0.00010 0.00011 0.00000 0.00001 -0.00161 -0.00169 -0.00173 -0.00182 -0.00166 -0.00174 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00003 0.00004 0.00002 -0.00005 -0.00003 -0.00002 0.00000 0.00025 -0.00004 0.00040 -0.00006 0.00007 0.00004 0.00003 0.00006 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00006 0.00006 0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00004 0.00004 -0.00001 0.00003 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 0.00011 -0.00001 -0.00010 0.00017 -0.00007 -0.00004 0.00002 0.00002 0.00009 0.00003 -0.00005 0.00007 -0.00012 0.00000 -0.00009 0.00006 0.00003 0.00005 0.00000 -0.00010 -0.00004 0.00005 0.00005 0.00003 0.00008 -0.00011 -0.00010 0.00006 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00006 -0.00005 0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00006 -0.00002 0.00008 -0.00037 -0.00052 -0.00051 -0.00027 -0.00033 0.00131 0.00155 -0.00036 -0.00043 0.00045 0.00038 -0.00005 -0.00012 -0.00092 -0.00090 -0.00090 -0.00045 -0.00043 -0.00043 -0.00165 -0.00159 -0.00162 -0.00215 -0.00208 -0.00212 0.00021 0.00017 -0.00002 -0.00006 -0.00024 -0.00039 0.00002 -0.00013 -0.00048 -0.00056 -0.00034 -0.00042 -0.00038 -0.00046 0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00015 0.00014 0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00024 -0.00003 0.00041 -0.00006 0.00007 0.00009 0.00004 0.00006 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00009 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00005 -0.00001 -0.00002 0.00000 0.00009 0.00005 -0.00015 -0.00005 0.00019 -0.00007 0.00006 0.00001 0.00007 -0.00005 0.00000 0.00005 -0.00012 0.00007 0.00001 -0.00005 0.00004 0.00007 0.00000 -0.00007 -0.00007 0.00005 0.00003 0.00004 0.00012 -0.00013 -0.00004 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00006 0.00000 0.00006 0.00047 0.00041 0.00036 -0.00095 -0.00098 0.00099 0.00113 -0.00049 -0.00065 -0.00014 -0.00017 -0.00057 -0.00060 -0.00018 -0.00013 -0.00013 0.00022 0.00027 0.00028 0.00174 0.00169 0.00173 0.00131 0.00126 0.00130 0.00012 0.00008 -0.00002 -0.00006 -0.00014 -0.00028 0.00001 -0.00013 -0.00209 -0.00225 -0.00208 -0.00224 -0.00204 -0.00220 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00002 0.00016 0.00012 0.00008 0.00004 0.00008 0.00005 -0.00008 -0.00005 -0.00004 -0.00001 3.44602 3.52054 3.54919 3.22699 2.69945 2.67428 2.35072 2.58534 2.80090 2.79925 2.67131 2.67477 2.86625 2.11476 2.07576 2.08519 2.08829 2.08130 2.08111 2.08421 2.09139 2.66301 2.06663 2.67253 2.05966 2.66368 2.06612 2.65815 2.06676 1.75499 2.18122 2.07254 2.15460 2.05592 1.97254 2.19478 2.11587 1.97160 1.83106 1.89954 1.90441 1.94693 1.90604 2.15449 1.96123 2.16701 1.92184 1.92886 1.90092 1.87784 1.91603 1.91836 1.90153 1.92630 1.94627 1.88891 1.90189 1.89793 2.09263 2.08013 2.11042 2.07082 2.10987 2.10250 2.18395 1.87360 2.22503 2.07236 2.10433 2.10650 2.09055 2.09126 2.10138 2.07750 2.08155 2.12413 1.86047 -0.21199 -2.25019 0.16202 -3.01075 -3.12245 0.02015 -0.04904 3.05718 -3.04215 0.06801 0.08214 -3.09089 0.87031 -1.20194 2.97218 -2.25495 1.95599 -0.15309 2.70737 0.63566 -1.47589 -0.45138 -2.52309 1.64854 -3.14043 0.00260 0.00021 -3.13994 3.14116 -0.00049 0.00065 -3.14100 2.58676 -0.59130 -1.66707 1.43806 0.44035 -2.73771 -0.00085 -3.14152 3.13928 -0.00139 -0.00086 3.14088 3.14078 -0.00066 -3.14084 0.00064 -0.00017 3.14131 -3.14148 0.00023 -0.00004 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.006915 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.020487e-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 R29 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 8 9 9 7 14 14 9 10 11 12 13 14 18 19 20 21 22 23 24 25 15 26 16 27 17 28 17 29 1.8234 1.863 1.8779 1.7077 1.4285 1.4151 1.2439 1.3681 1.4822 1.4813 1.4136 1.4154 1.5168 1.119 1.0984 1.1034 1.1051 1.1014 1.1013 1.1029 1.1067 1.4092 1.0936 1.4142 1.0899 1.4096 1.0933 1.4066 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 8 7 9 9 10 4 4 12 2 2 2 14 14 18 2 2 3 6 6 6 20 20 21 6 6 6 23 23 24 7 7 15 7 7 16 4 4 5 12 12 17 13 13 17 1 1 15 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 14 10 11 11 12 13 13 14 18 19 18 19 19 3 6 6 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 16 27 27 5 8 8 17 28 28 17 29 29 15 16 16 100.5484 124.9718 118.7562 123.4525 117.7846 113.0222 125.7478 121.23 112.9607 104.9151 108.8361 109.112 111.5575 109.204 123.4429 112.3728 124.1583 110.1093 110.5154 108.9186 107.5965 109.7778 109.9125 108.9474 110.3616 111.5208 108.229 108.9681 108.7451 119.8988 119.1829 120.9183 118.6499 120.8874 120.4627 125.1324 107.3482 127.4844 118.7394 120.5678 120.6927 119.7814 119.82 120.3986 119.0355 119.264 121.7005 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 14 14 7 7 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 4 4 13 13 4 4 12 12 2 2 18 18 19 19 7 7 26 26 7 7 27 27 12 12 28 28 13 13 29 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 8 9 9 7 7 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 14 18 19 3 6 12 13 5 8 2 3 2 3 20 21 22 20 21 22 23 24 25 23 24 25 15 26 15 26 16 27 16 27 4 5 4 5 4 5 17 28 17 28 17 29 17 29 1 16 1 16 1 15 1 106.5703 -12.1695 -128.947 9.3376 -172.447 -178.9599 1.0895 -2.7813 175.2005 -174.2942 3.9063 4.7386 -177.0609 49.8758 -68.8581 170.3005 -129.212 112.0541 -8.7874 155.0215 36.3238 -84.6612 -25.937 -144.6347 94.3804 -179.9397 0.1446 0.0133 -179.9023 179.9832 -0.0119 0.0364 -179.9587 148.3301 -33.7499 -95.397 82.523 25.3469 -156.7331 -0.0481 -179.9952 179.8661 -0.081 -0.0506 179.9607 179.9445 -0.0442 -179.9614 0.0339 -0.0144 179.981 -179.9887 0.016 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 277.70619999999985 AuxInfo=1/0/N:10,11,15,16,12,13,8,17,7,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:29ClSS1OO1NC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2;s2s3s6;s6;s6;s7;s7;s4s5s8;s12;s13;s1s15s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.403181 0.000000 11.041354 3.016281 0.000000 5.857446 3.867220 5.194288 0.000000 6.780428 2.809408 5.346229 2.292702 0.000000 12.013216 2.636647 2.645424 6.324538 5.431211 0.000000 4.466224 5.071495 6.593421 1.399154 2.856532 7.620361 0.000000 8.131120 1.808786 3.066407 2.312549 2.432970 4.036763 3.670000 0.000000 10.880844 1.780084 1.661652 5.099803 4.528969 1.342030 6.439492 2.788115 0.000000 13.326153 4.048658 2.994578 7.542182 6.857980 1.481730 8.886986 5.229683 2.447563 0.000000 12.146011 2.895699 4.028375 6.760514 5.377415 1.479476 7.924681 4.637545 2.472705 2.532469 0.000000 3.986760 6.189079 7.238366 2.322212 4.227980 8.621797 1.407042 4.586683 7.364772 9.788007 9.080966 0.000000 3.993600 5.470674 7.485906 2.485163 2.787063 8.103701 1.396581 4.433325 7.053280 9.472197 8.158768 2.461947 0.000000 6.826356 2.608314 4.553474 1.390769 1.200995 5.188705 2.464909 1.490512 4.075297 6.510436 5.464450 3.651384 2.990102 0.000000 2.694624 7.444355 8.628111 3.614849 5.217901 9.939323 2.405122 5.918963 8.706237 11.140913 10.316307 1.392476 2.827798 4.852007 0.000000 2.694033 6.865983 8.840074 3.722952 4.146473 9.500429 2.398435 5.805161 8.450213 10.870790 9.523512 2.820811 1.398635 4.381602 2.448933 0.000000 1.723802 7.713171 9.322528 4.134672 5.162590 10.310285 2.742421 6.408451 9.163789 11.610348 10.492769 2.407498 2.412237 5.121661 1.401232 1.396330 0.000000 8.347567 2.459410 2.884807 2.600995 3.177238 4.274679 3.945895 1.117623 2.993809 5.306914 5.050627 4.659242 4.859729 2.177481 6.014154 6.173505 6.638462 0.000000 8.347368 2.459416 2.884724 2.600638 3.177478 4.274688 3.945626 1.117619 2.993793 5.306905 5.050700 4.658593 4.859868 2.177500 6.013623 6.173582 6.638245 1.758877 0.000000 13.487745 4.431484 2.911494 7.678467 7.191163 2.141161 9.041812 5.402096 2.768995 1.109322 3.276671 9.861044 9.710716 6.743746 11.227122 11.100825 11.769960 5.536390 5.245750 0.000000 13.487963 4.431552 2.911656 7.678681 7.191134 2.141171 9.042023 5.402184 2.769081 1.109317 3.276564 9.861449 9.710733 6.743826 11.227505 11.100870 11.770176 5.245850 5.536468 1.781607 0.000000 14.156958 4.772899 4.088962 8.444633 7.547431 2.143876 9.756463 6.140619 3.362912 1.099625 2.584577 10.724801 10.243362 7.331794 12.057830 11.638871 12.453001 6.274219 6.274193 1.793522 1.793529 0.000000 13.224361 3.997150 4.787201 7.863082 6.446988 2.143127 9.025213 5.723327 3.380042 2.582353 1.103094 10.183826 9.232989 6.566410 11.418409 10.588333 11.580024 6.093529 6.093654 3.363270 3.363016 2.156512 0.000000 11.747455 2.815179 4.401664 6.538641 5.013715 2.145525 7.629067 4.557162 2.819775 3.273220 1.108002 8.829599 7.771573 5.215904 10.019203 9.109971 10.123057 4.881034 5.194969 4.155042 3.749722 3.353617 1.779758 0.000000 11.747591 2.815396 4.401778 6.538784 5.014110 2.145511 7.629211 4.557427 2.819897 3.273118 1.108001 8.829550 7.771927 5.216182 10.019176 9.110289 10.123195 5.195165 4.881372 3.749730 4.154926 3.353369 1.779776 1.798064 0.000000 4.865995 6.221700 6.800458 2.493270 4.702714 8.475827 2.167030 4.481731 7.166504 9.526482 9.104670 1.089349 3.437478 3.881601 2.171833 3.909737 3.409344 4.396140 4.395153 9.529097 9.529654 10.518517 10.197906 8.924780 8.924589 0.000000 4.862408 4.928098 7.286585 2.785959 2.121313 7.552499 2.176917 4.234157 6.622846 8.976389 7.439208 3.453617 1.094046 2.745723 3.921824 2.168513 3.408798 4.793417 4.793857 9.282659 9.282511 9.665836 8.483852 7.009638 7.010188 4.338126 0.000000 2.842070 8.349033 9.279472 4.483215 6.251734 10.775514 3.403826 6.738761 9.506483 11.916064 11.238907 2.161522 3.918699 5.793038 1.091032 3.432630 2.168784 6.743538 6.742845 11.954847 11.955340 12.869112 12.341956 10.967873 10.967743 2.517850 5.012743 0.000000 2.845299 7.418645 9.622681 4.634924 4.618454 10.048450 3.394233 6.558808 9.086030 11.463526 9.922463 3.912010 2.162877 5.085084 3.434458 1.091292 2.165840 6.990799 6.991056 11.741430 11.741360 12.165166 10.953227 9.460438 9.460878 5.001012 2.499805 4.327842 0.000000 1.4497378 0.0977215 0.0917095 -14.06168 -10.05558 -9.99036 -9.98292 -9.96529 -9.94940 -9.94794 -9.93952 -9.92562 -9.92415 -9.92377 -9.91961 -9.19030 -7.71177 -7.63585 -7.01557 -7.00220 -7.00162 -5.73501 -5.72874 -5.72125 -5.65906 -5.65192 -5.64663 -1.05793 -0.98564 -0.91016 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0.70787 0.71181 0.71376 0.72169 0.75341 0.78493 0.80512 0.81516 0.82746 0.83636 0.87459 0.88648 0.90218 0.90980 0.92469 0.94652 0.97003 0.99240 1.01016 1.03141 1.03408 1.03967 1.04952 1.05356 1.09808 1.10521 1.10965 1.12810 1.18110 1.18941 1.23512 1.26708 1.28843 1.39902 1.42098 1.44798 1.63502 1.73790 5.11550 5.14816 5.16968 5.20907 5.25666 5.34830 5.86833 5.90222 5.90364 7.37750 7.49657 8.84862 22.25643 22.38849 22.41633 22.49791 22.50823 22.55052 22.55667 22.60913 22.61317 22.68608 22.77006 31.47356 41.49165 41.52921 191.62425 191.75696 217.76379 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V -100.70905 -88.10789 -88.03177 -18.82987 -18.78740 -14.06168 -10.05558 -9.99036 -9.98292 -9.96529 -9.94940 -9.94794 -9.93952 -9.92562 -9.92415 -9.92377 -9.91961 -9.19030 -7.71177 -7.63585 -7.01557 -7.00220 -7.00162 -5.73501 -5.72874 -5.72125 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0.000000 6.036190 3.976922 5.132960 0.000000 7.012019 3.178701 4.330669 2.361337 0.000000 11.874854 2.711835 2.722369 6.294958 4.898848 0.000000 4.615037 5.263794 6.310858 1.428452 2.954161 7.493917 0.000000 8.357828 1.863005 3.196983 2.362861 2.478750 4.129754 3.749507 0.000000 10.777850 1.877933 1.707681 5.078254 3.950063 1.368072 6.321787 2.877216 0.000000 12.944963 4.124522 3.043469 7.469891 6.035462 1.482151 8.638744 5.327536 2.453440 0.000000 12.225282 2.944825 4.110208 6.763632 5.271205 1.481281 7.919185 4.712012 2.509981 2.537283 0.000000 4.103882 6.316615 7.312133 2.370263 4.335317 8.659634 1.413599 4.685189 7.429992 9.802960 9.107051 0.000000 4.116381 5.790929 6.770789 2.531078 2.895643 7.771690 1.415432 4.532080 6.723659 8.868689 8.131412 2.465054 0.000000 7.030468 2.824172 4.090533 1.415119 1.243925 4.978860 2.521963 1.516752 3.828971 6.168748 5.443210 3.721774 3.066580 0.000000 2.794066 7.624798 8.566016 3.686032 5.351393 9.919839 2.443357 6.038155 8.715778 11.044945 10.340856 1.409187 2.849922 4.947841 0.000000 2.794845 7.196295 8.109799 3.786187 4.268351 9.157571 2.433715 5.919117 8.123745 10.227769 9.495935 2.826589 1.414224 4.473767 2.459552 0.000000 1.823428 7.983556 8.896963 4.213677 5.301513 10.119542 2.791610 6.535991 8.998470 11.214749 10.493055 2.425478 2.440248 5.227226 1.409587 1.406640 0.000000 8.746319 2.407532 2.353428 2.919702 2.964955 3.989913 4.227903 1.119035 2.626567 4.947607 4.895385 5.113329 4.982890 2.159680 6.443543 6.339614 6.946000 0.000000 8.405339 2.449228 3.964717 2.420835 3.322478 4.880534 3.836239 1.098424 3.669210 6.093850 5.363725 4.485088 4.873238 2.175177 5.886737 6.185771 6.592232 1.807597 0.000000 13.262863 4.434123 2.835288 7.648161 6.496675 2.130462 8.879822 5.436558 2.694273 1.103419 3.319742 9.947971 9.245827 6.449308 11.229438 10.615017 11.509854 4.903037 6.093408 0.000000 12.683456 4.573961 3.053924 7.506291 5.899742 2.136821 8.561822 5.557365 2.828949 1.105080 3.218766 9.774999 8.656040 6.188311 10.945763 9.962268 11.008913 5.089250 6.443766 1.782132 0.000000 13.828894 4.802430 4.131342 8.368610 6.852187 2.113851 9.535878 6.207792 3.350294 1.101386 2.550258 10.721824 9.726696 7.040608 11.962628 11.082953 12.104957 5.933714 6.933774 1.803615 1.806465 0.000000 12.956556 3.992740 4.801953 7.689442 6.001077 2.113376 8.776327 5.713147 3.356628 2.597610 1.101273 10.017286 8.862921 6.327837 11.207430 10.192413 11.265012 5.843453 6.423685 3.542056 3.141444 2.221523 0.000000 11.380440 2.547358 4.371260 6.121034 4.529306 2.132475 7.188734 4.300193 2.707448 3.395972 1.102898 8.407586 7.322504 4.802982 9.589711 8.657031 9.678864 4.689356 4.977452 4.208086 3.870642 3.544002 1.785797 0.000000 12.763120 3.170110 4.609193 7.130951 5.924823 2.149842 8.363643 4.993423 3.020148 3.103653 1.106731 9.457036 8.716252 5.910950 10.738500 10.095112 11.004126 5.238949 5.444254 3.631275 3.996994 2.982037 1.797216 1.796036 0.000000 4.976874 6.265744 7.254033 2.531211 4.805031 8.682334 2.168376 4.575093 7.410984 9.827120 9.162394 1.093618 3.445865 3.944241 2.183003 3.919973 3.426879 4.973698 4.143201 9.870192 9.894123 10.752999 10.136036 8.537883 9.402580 0.000000 4.974494 5.328890 6.291919 2.818390 2.219201 7.080579 2.185246 4.327458 6.141385 8.145492 7.401276 3.453942 1.089925 2.814183 3.939845 2.179649 3.430991 4.766775 4.883683 8.615062 7.876297 8.962624 8.051326 6.574621 8.074017 4.344785 0.000000 2.926695 8.483578 9.398922 4.549211 6.383674 10.834680 3.438517 6.852048 9.600297 11.959575 11.269334 2.179063 3.943246 5.884207 1.093347 3.448703 2.180751 7.232587 6.574970 12.087582 11.892395 12.889183 12.168138 10.538749 11.611692 2.527137 5.033171 0.000000 2.923981 7.797206 8.657327 4.694877 4.728971 9.578669 3.428237 6.669057 8.637246 10.600781 9.871064 3.920239 2.175879 5.172949 3.447453 1.093681 2.175246 7.071536 7.046527 11.066251 10.254255 11.418195 10.475597 9.002314 10.545594 5.013652 2.510670 4.347732 0.000000 1.1615606 0.0971571 0.0966058 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 46750 LenC2= 7528 LenP2D= 22997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.49D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1886.38896030721 -1886.38389804083 0.005062266376 -1886.57612726169 -0.192229220859 -1886.48996220457 0.086165057114 -1886.66563955490 -0.175677350326 -1886.67260472747 -0.006965172568 -1886.67382240493 -0.001217677460 -1886.67408715258 -0.000264747654 -1886.67409743231 -0.000010279731 -1886.67399383649 0.000103595825 -1886.67399301333 0.000000823155 -1886.67399415816 -0.000001144826 -1886.67399417976 -0.000000021601 -1886.67399424758 -0.000000067818 -1886.67399425076 -0.000000003177 -1886.67399425096 -0.000000000208 -1886.67399425096 0.000000000001 -1886.67399425094 0.000000000025 -1886.67399425 18 1.881319978112e+03 -7.340494289347e+03 2.130541324432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31046314e+00 1.30559890e-01 -5.47091139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.046183327 -0.004472404 -0.008011169 -0.006750873 0.000751667 -0.033533792 0.001871650 -0.000338813 0.040021303 -0.007220496 0.000644332 0.012155528 -0.000492774 0.000321102 -0.071535233 -0.034529945 0.003529566 -0.022676961 0.000299911 -0.000074742 0.010686608 -0.001937158 0.000107631 0.026094312 0.002437362 -0.000239424 0.003802681 -0.000213824 0.000001598 0.010180996 0.001354802 -0.000092019 -0.007419472 -0.000906679 0.000099799 -0.000559400 -0.005315277 0.000552889 -0.014925947 0.008254749 -0.001041131 0.061391050 0.004639164 -0.000457882 0.007053245 0.001672849 -0.000155691 -0.004582423 -0.022703086 0.002195318 0.003845027 0.000735637 0.004805843 -0.007849662 -0.000178581 -0.004824841 -0.007879845 0.001285370 -0.002346054 -0.001098739 0.001732868 0.002040422 -0.001079124 0.002694157 -0.000256580 -0.004704116 0.000710620 -0.000114323 0.004738422 0.001256838 0.001142926 0.000678931 0.001045170 -0.001379371 0.000717236 -0.001730821 0.000156171 0.001660128 0.002978135 -0.000279615 0.003161994 0.001807179 -0.000180172 0.000978164 0.001019726 -0.000096202 -0.001309744 0.071535233 0.014387625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1886.69628563172 -1886.69646357792 -0.000177946200 -1886.69646274911 0.000000828802 -1886.69657627163 -0.000113522521 -1886.69657131704 0.000004954597 -1886.69657710164 -0.000005784606 -1886.69657715527 -0.000000053623 -1886.69657716510 -0.000000009833 -1886.69657716559 -0.000000000488 -1886.69657716569 -0.000000000102 -1886.69657716572 -0.000000000026 -1886.69657717 11 1.880273780610e+03 -7.302723102923e+03 2.112362565644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -100.705619 -88.111320 -88.049038 -18.831174 -18.779077 -14.070936 -10.051326 -10.005291 -9.987541 -9.973062 -9.951827 -9.946892 -9.944079 -9.931110 -9.929246 -9.928474 -9.924532 -9.184633 -7.712168 -7.651039 -7.010417 -6.996651 -6.996314 -5.735421 -5.730282 -5.721696 -5.674506 -5.666558 -5.662861 -1.028570 -0.959366 -0.906901 -0.816751 -0.771706 -0.757480 -0.713364 -0.701862 -0.692766 -0.676875 -0.631608 -0.628498 -0.587360 -0.567824 -0.527557 -0.505240 -0.466180 -0.461749 -0.454937 -0.443571 -0.440613 -0.436802 -0.417828 -0.413604 -0.407779 -0.398291 -0.390510 -0.382922 -0.372810 -0.364369 -0.359202 -0.357451 -0.348641 -0.337797 -0.321272 -0.320432 -0.313877 -0.293355 -0.278468 -0.271673 -0.247943 -0.244275 -0.224249 -0.217929 -0.203443 -0.196243 -0.076902 -0.061883 -0.058292 -0.037748 -0.017163 -0.016182 0.000292 0.054414 0.058233 0.073913 0.084298 0.086567 0.108371 0.112185 0.117947 0.120621 0.131605 0.136051 0.139982 0.146389 0.149495 0.152596 0.167426 0.169143 0.180501 0.197687 0.201817 0.210729 0.213161 0.229908 0.244172 0.248472 0.253288 0.261542 0.275587 0.281666 0.291266 0.294492 0.298306 0.317420 0.319704 0.322307 0.329156 0.337370 0.344250 0.347118 0.350318 0.362697 0.366010 0.375326 0.384985 0.391463 0.396402 0.413435 0.419345 0.424979 0.440508 0.443809 0.446841 0.475207 0.494007 0.499316 0.514333 0.529002 0.558655 0.583105 0.589543 0.595989 0.601608 0.607682 0.616327 0.624282 0.638795 0.667929 0.676850 0.681902 0.695076 0.702866 0.713591 0.735278 0.749928 0.767346 0.785809 0.803226 0.830040 0.840601 0.852693 0.875592 0.881288 0.897370 0.903775 0.937082 0.952861 0.975887 1.004533 1.013541 1.021846 1.030564 1.061974 1.082380 1.088065 1.097172 1.098458 1.117283 1.170951 1.188248 1.235507 1.246565 1.257855 1.357317 1.377690 1.428423 1.651622 1.707062 5.122982 5.130688 5.144214 5.187111 5.222021 5.280094 5.872271 5.903445 5.906856 7.365600 7.465786 8.799137 22.246883 22.366239 22.387338 22.490712 22.500880 22.540689 22.552847 22.600042 22.601799 22.670120 22.751837 31.450690 41.494896 41.520082 191.601689 191.718261 217.700210 137.016899 121.096124 121.096086 29.114962 29.116573 22.047594 15.958098 15.959354 15.957557 15.956647 15.957399 15.954241 15.957615 15.955108 15.954864 15.954563 15.954594 21.398083 18.392952 18.391219 20.479045 20.497561 20.497583 17.452612 17.461059 17.472964 17.450300 17.464441 17.467764 2.514596 2.808930 1.889483 1.856884 2.236985 1.935375 1.838052 1.629179 1.761383 1.814085 2.194608 1.912627 1.697023 1.747002 1.487027 1.628276 1.491344 1.456185 1.661049 1.574382 1.059020 1.527642 1.507182 1.490854 1.915339 1.198933 1.359579 1.018536 1.582226 1.263870 1.676176 1.750216 1.744538 1.650839 1.907229 2.042036 1.350117 1.947817 2.119685 2.389962 1.146766 2.461777 1.889283 1.828579 1.842717 1.897637 2.073636 1.950409 1.395373 1.946600 2.669269 2.188651 2.467697 1.798467 2.037010 2.003990 1.820855 1.259197 1.533685 1.678348 0.944179 1.390400 1.210635 1.822826 1.399815 1.398562 1.228734 1.360844 1.528063 1.440449 1.429447 1.113419 1.078145 1.620183 1.587305 1.667073 1.351800 1.694070 1.391376 1.629394 1.524655 1.396316 1.399603 1.329705 1.466732 1.547493 1.998514 1.441304 2.083893 1.918138 1.743585 2.052644 2.516222 1.675089 1.618217 1.546783 2.292811 1.527967 1.851060 2.406257 2.128662 1.800302 2.451262 1.807903 1.841345 1.552510 3.229464 2.517675 2.510947 2.734626 2.587901 2.744873 2.244143 2.900032 2.741017 2.303472 2.264970 2.816445 2.567657 2.623667 2.562834 3.136993 2.629002 2.618331 2.649621 2.505461 2.614355 2.679814 2.780151 2.770961 2.914705 3.042054 2.758949 2.819705 3.055976 2.847021 2.852051 2.897673 3.033007 2.972474 3.104650 2.571939 2.645475 3.048795 2.695790 2.877956 3.086713 2.764068 2.828020 2.945283 2.708620 2.593061 2.831875 2.776382 2.766872 2.960891 3.912359 3.063301 5.024541 5.365521 13.871942 13.857064 13.846639 13.925515 13.849456 13.879163 16.519192 16.515728 16.579587 29.715890 29.767854 34.857421 57.407702 57.404233 57.394155 57.405585 57.393034 57.394946 57.407870 57.390993 57.391046 57.395946 57.382664 80.071041 105.849851 105.841408 495.127271 495.265969 561.913219 1.880273780610D+03 PT11237.500S 2018-02-23T00:26:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S S O O N C C C C C C C C C C C H H H H H H H H H H H H -0.008439 0.292483 0.042961 -0.270229 -0.178901 0.014864 0.370319 -0.785478 -0.503074 -0.611436 -0.630071 -0.388579 -0.292379 0.267317 -0.173783 -0.197345 -0.167881 0.322650 0.322664 0.264072 0.264065 0.208071 0.225552 0.258642 0.258632 0.269428 0.308405 0.259290 0.258179 0.00000 -14.07094 -10.05133 -10.00529 -9.98754 -9.97306 -9.95183 -9.94689 -9.94408 -9.93111 -9.92925 -9.92847 -9.92453 -9.18463 -7.71217 -7.65104 -7.01042 -6.99665 -6.99631 -5.73542 -5.73028 -5.72170 -5.67451 -5.66656 -5.66286 -1.02857 -0.95937 -0.90690 -0.81675 -0.77171 -0.75748 -0.71336 -0.70186 -0.69277 -0.67688 -0.63161 -0.62850 -0.58736 -0.56782 -0.52756 -0.50524 -0.46618 -0.46175 -0.45494 -0.44357 -0.44061 -0.43680 -0.41783 -0.41360 -0.40778 -0.39829 -0.39051 -0.38292 -0.37281 -0.36437 -0.35920 -0.35745 -0.34864 -0.33780 -0.32127 -0.32043 -0.31388 -0.29336 -0.27847 -0.27167 -0.24794 -0.24428 -0.22425 -0.21793 -0.20344 -0.19624 -0.07690 -0.06188 -0.05829 -0.03775 -0.01716 -0.01618 0.00029 0.05441 0.05823 0.07391 0.08430 0.08657 0.10837 0.11219 0.11795 0.12062 0.13161 0.13605 0.13998 0.14639 0.14949 0.15260 0.16743 0.16914 0.18050 0.19769 0.20182 0.21073 0.21316 0.22991 0.24417 0.24847 0.25329 0.26154 0.27559 0.28167 0.29127 0.29449 0.29831 0.31742 0.31970 0.32231 0.32916 0.33737 0.34425 0.34712 0.35032 0.36270 0.36601 0.37533 0.38499 0.39146 0.39640 0.41344 0.41934 0.42498 0.44051 0.44381 0.44684 0.47521 0.49401 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0.03712 0.20819 -0.33624 0.81695 -0.00734 -0.58993 0.54905 -0.57707 -0.27192 0.41905 -0.06802 0.67086 -0.10678 2.73387 1.59675 -1.33591 0.05223 -0.24663 -0.46737 0.00254 0.00283 -0.28349 -0.19033 -0.12892 0.55107 -0.57819 0.09652 -1.08453 -0.41124 -0.02613 0.00075 -0.08156 0.28634 -0.02519 -0.10974 0.10067 -0.60240 0.56812 -0.82628 -1.94877 0.16832 -0.81731 -1.22477 -0.10514 0.37189 -0.36800 1.09494 -0.61386 -0.18222 -0.47732 0.04757 -0.85878 -1.23336 2.84044 -1.51584 0.05855 2.40542 0.50013 -0.67975 -0.00125 -0.01225 0.00070 0.00501 -0.02162 -0.01315 0.00016 -0.09907 0.03849 -0.04259 -0.02036 -0.25311 -0.08484 -0.00296 -0.00340 -0.09271 0.01607 0.00092 0.13092 0.02611 -0.02502 0.00780 0.06915 -0.00255 -0.02653 0.04844 -0.00785 -0.00438 -0.05182 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 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 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97457 1.01044 1.08788 0.92847 1.78507 1.80024 1.80223 0.22867 0.22778 0.22761 0.69851 0.88840 0.91401 0.62608 0.92533 0.96201 0.74108 1.22730 0.97838 1.00732 1.08671 0.84504 1.78997 1.80147 1.80297 0.21209 0.21069 0.21029 0.59195 0.73433 0.75597 0.38478 0.70776 0.71040 0.74104 1.22736 0.97756 1.00913 1.06624 0.88226 1.80613 1.79712 1.79262 0.21032 0.21222 0.21278 0.78875 0.66711 0.61262 0.86416 0.64889 0.46263 1.13234 0.85933 0.94790 0.89173 0.98286 1.22297 1.23035 0.15258 0.43963 0.43244 1.13254 0.85913 0.98002 0.85004 1.29914 1.04038 1.03703 0.42602 0.29541 0.27716 1.15921 0.83114 0.82757 0.64948 0.97515 1.07949 1.00991 0.08207 0.25920 0.12632 1.17446 0.81406 0.77465 0.30999 0.76801 0.86596 0.89370 -0.08013 0.06705 0.04814 1.17426 0.81410 0.71418 0.86044 0.83835 0.94478 0.89747 0.11111 0.23880 0.17554 1.17465 0.81420 0.77477 0.60307 0.82349 0.81104 0.85751 0.17263 0.21737 0.16484 1.17428 0.81439 0.73800 0.69637 0.81457 0.91095 0.95560 0.11963 0.17547 0.20478 1.17425 0.81441 0.73504 0.70848 0.97354 0.90811 0.80921 0.21255 0.16829 0.11318 1.17436 0.81410 0.75289 0.55134 0.90110 0.85919 0.86174 0.04208 0.21422 0.20690 1.17436 0.81412 0.75402 0.53573 0.94633 0.83107 0.84733 0.08200 0.14275 0.16501 1.17468 0.81400 0.80900 0.22645 0.81179 0.80328 0.80712 0.02606 0.09197 0.10524 1.17438 0.81413 0.75477 0.51333 0.93423 0.83498 0.84681 0.10761 0.08934 0.10993 1.17438 0.81408 0.75340 0.53541 0.89623 0.85821 0.86031 -0.06524 0.19361 0.17049 1.17450 0.81401 0.75065 0.64557 0.78015 0.86588 0.88880 -0.03286 0.11804 0.11225 0.47937 0.21990 0.50393 0.19580 0.50573 0.22654 0.50628 0.22751 0.51328 0.27367 0.51155 0.25595 0.50671 0.22560 0.50794 0.23964 0.51047 0.22670 0.50488 0.18796 0.51103 0.22897 0.51070 0.23153 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 28 29 Cl S S O O N C C C C C C C C C C C H H H H H H H H H H H H -0.055141 0.201493 0.021056 -0.292128 -0.196873 0.000460 0.364105 -0.769020 -0.413561 -0.604045 -0.617068 -0.377918 -0.292732 0.330407 -0.179515 -0.190882 -0.116987 0.300733 0.300274 0.267736 0.266208 0.213049 0.232498 0.267683 0.252423 0.262828 0.307153 0.259996 0.257764 0.00000 -1.64333897e+00 9.10340614e-01 -4.82608074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1770 2.3139 -1.2267 4.9301 -98.7436 -120.4952 -122.1448 -0.8988 15.4750 3.4022 15.0509 -6.7007 -8.3502 -0.8988 15.4750 3.4022 -308.7875 -66.1627 -112.2523 2.0011 34.4457 -69.0825 20.4577 -16.6499 -37.9627 22.3982 -11320.6495 -898.2592 -830.2129 877.4596 680.7907 806.6713 -41.5916 306.5198 -44.4506 -2210.8213 -2168.8053 -268.3806 1.2317 91.5827 256.6856 0 -1886.6965772 7.281E-9 2.091E-5 11.1899893,-4.9818032,-6.2081861,-0.6682619,11.5052584,2.5294593 C01 [X(C11H12Cl1N1O2S2)] -1.643339 0.9103406 -0.4826081 @ 0.000045959 -0.000016627 -0.000007474 0.000065901 0.000019585 0.000014955 -0.000013104 0.000001683 -0.000013091 0.000000541 0.000019976 0.000011895 0.000006319 -0.000025714 -0.000018942 -0.000044650 0.000000607 -0.000054172 0.000008421 -0.000025185 -0.000013480 -0.000007222 -0.000004040 -0.000047247 -0.000013041 -0.000038044 0.000046085 -0.000005208 -0.000003538 0.000017755 -0.000001273 0.000025198 0.000016803 -0.000027396 -0.000000520 0.000005208 -0.000001399 0.000012771 0.000001184 -0.000024950 0.000041880 0.000008036 0.000036589 -0.000022746 -0.000015540 0.000028261 -0.000002718 -0.000008100 -0.000069190 0.000031958 0.000019400 -0.000012901 -0.000008206 0.000035620 0.000020113 0.000008403 0.000010556 0.000003557 -0.000011274 0.000008911 -0.000002645 0.000001815 0.000001316 0.000008057 0.000006692 -0.000002986 -0.000000014 -0.000000753 -0.000010775 -0.000003735 0.000002242 -0.000012664 0.000005964 -0.000004844 0.000011206 0.000000821 -0.000005131 -0.000000056 0.000001145 -0.000002755 0.000001772 -0.000002371 -0.000005213 -0.000003504 -0.000002551 0.000004496 -0.000002671 277.70619999999985 AuxInfo=1/0/N:10,11,15,16,12,13,8,17,7,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:29ClSS1OO1NC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2;s2s3s6;s6;s6;s7;s7;s4s5s8;s12;s13;s1s15s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000257597 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12ClNO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.70619999999985 0 1 AuxInfo=1/0/N:10,11,15,16,12,13,8,17,7,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:29ClSS1OO1NC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2;s2s3s6;s6;s6;s7;s7;s4s5s8;s12;s13;s1s15s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14613.inp" -scrdir="/scratch/" chk=000257597-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 000257597 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 35 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000170 0.000039 0.107144 0.031976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.520634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1423.3901772130 218 492 218 75 75 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 29 29 29 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 0 0 277.70619999999985 AuxInfo=1/0/N:10,11,15,16,12,13,8,17,7,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:29ClSS1OO1NC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2;s2s3s6;s6;s6;s7;s7;s4s5s8;s12;s13;s1s15s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.781631 0.000000 10.641916 3.158718 0.000000 6.036190 3.976923 5.132961 0.000000 7.012019 3.178701 4.330669 2.361336 0.000000 11.874855 2.711835 2.722369 6.294958 4.898849 0.000000 4.615037 5.263794 6.310858 1.428452 2.954161 7.493918 0.000000 8.357828 1.863005 3.196983 2.362861 2.478750 4.129754 3.749507 0.000000 10.777850 1.877933 1.707681 5.078255 3.950064 1.368072 6.321788 2.877216 0.000000 12.944963 4.124522 3.043469 7.469891 6.035462 1.482151 8.638744 5.327536 2.453439 0.000000 12.225282 2.944824 4.110208 6.763632 5.271205 1.481281 7.919186 4.712011 2.509982 2.537283 0.000000 4.103882 6.316614 7.312133 2.370263 4.335316 8.659633 1.413598 4.685189 7.429992 9.802959 9.107050 0.000000 4.116382 5.790929 6.770788 2.531078 2.895643 7.771690 1.415432 4.532080 6.723659 8.868689 8.131412 2.465053 0.000000 7.030469 2.824172 4.090534 1.415119 1.243925 4.978861 2.521963 1.516752 3.828971 6.168748 5.443210 3.721773 3.066580 0.000000 2.794066 7.624798 8.566016 3.686031 5.351392 9.919839 2.443357 6.038155 8.715777 11.044944 10.340856 1.409187 2.849922 4.947841 0.000000 2.794846 7.196294 8.109799 3.786186 4.268350 9.157571 2.433714 5.919117 8.123745 10.227768 9.495934 2.826589 1.414224 4.473766 2.459551 0.000000 1.823429 7.983555 8.896963 4.213676 5.301513 10.119541 2.791609 6.535991 8.998470 11.214749 10.493054 2.425478 2.440248 5.227225 1.409586 1.406640 0.000000 8.746319 2.407532 2.353428 2.919702 2.964955 3.989913 4.227904 1.119035 2.626567 4.947607 4.895385 5.113328 4.982889 2.159680 6.443542 6.339614 6.945999 0.000000 8.405339 2.449228 3.964719 2.420835 3.322478 4.880534 3.836239 1.098424 3.669210 6.093850 5.363725 4.485087 4.873237 2.175177 5.886737 6.185770 6.592231 1.807597 0.000000 13.262864 4.434123 2.835288 7.648161 6.496676 2.130461 8.879823 5.436558 2.694272 1.103418 3.319742 9.947971 9.245827 6.449309 11.229438 10.615017 11.509853 4.903038 6.093408 0.000000 12.683456 4.573961 3.053923 7.506291 5.899742 2.136822 8.561823 5.557366 2.828949 1.105080 3.218766 9.774999 8.656040 6.188311 10.945763 9.962268 11.008913 5.089251 6.443767 1.782131 0.000000 13.828894 4.802429 4.131341 8.368610 6.852187 2.113851 9.535878 6.207792 3.350294 1.101386 2.550258 10.721823 9.726696 7.040608 11.962627 11.082953 12.104957 5.933713 6.933774 1.803614 1.806465 0.000000 12.956557 3.992740 4.801953 7.689442 6.001077 2.113376 8.776327 5.713147 3.356629 2.597611 1.101273 10.017285 8.862920 6.327837 11.207429 10.192412 11.265011 5.843453 6.423685 3.542056 3.141445 2.221523 0.000000 11.380441 2.547358 4.371260 6.121034 4.529306 2.132476 7.188734 4.300193 2.707449 3.395972 1.102898 8.407585 7.322504 4.802982 9.589711 8.657031 9.678863 4.689357 4.977452 4.208086 3.870643 3.544003 1.785797 0.000000 12.763121 3.170110 4.609193 7.130951 5.924823 2.149842 8.363644 4.993424 3.020148 3.103653 1.106731 9.457036 8.716252 5.910950 10.738500 10.095112 11.004126 5.238950 5.444255 3.631274 3.996994 2.982037 1.797216 1.796036 0.000000 4.976874 6.265745 7.254034 2.531211 4.805031 8.682335 2.168376 4.575094 7.410985 9.827120 9.162394 1.093618 3.445865 3.944242 2.183002 3.919973 3.426878 4.973698 4.143201 9.870193 9.894124 10.752999 10.136036 8.537884 9.402580 0.000000 4.974495 5.328889 6.291919 2.818390 2.219200 7.080579 2.185246 4.327458 6.141384 8.145492 7.401275 3.453942 1.089925 2.814183 3.939845 2.179650 3.430991 4.766774 4.883682 8.615062 7.876297 8.962623 8.051326 6.574620 8.074017 4.344785 0.000000 2.926695 8.483578 9.398922 4.549211 6.383674 10.834680 3.438517 6.852048 9.600297 11.959575 11.269334 2.179064 3.943246 5.884207 1.093348 3.448702 2.180750 7.232587 6.574969 12.087582 11.892395 12.889183 12.168137 10.538749 11.611692 2.527136 5.033171 0.000000 2.923981 7.797206 8.657327 4.694876 4.728970 9.578669 3.428236 6.669057 8.637246 10.600781 9.871064 3.920238 2.175879 5.172948 3.447452 1.093681 2.175245 7.071536 7.046526 11.066252 10.254256 11.418196 10.475597 9.002315 10.545595 5.013651 2.510670 4.347731 0.000000 C11H12ClNO2S2 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 0 0 277.70619999999985 AuxInfo=1/0/N:10,11,15,16,12,13,8,17,7,14,9,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:29ClSS1OO1NC3CC3CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4;s2;s2s3s6;s6;s6;s7;s7;s4s5s8;s12;s13;s1s15s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1615607 0.0971571 0.0966058 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= 9591 NPrTT= 46750 LenC2= 7528 LenP2D= 22997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.49D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1886.40967235098 -1886.32634179564 0.083330555345 -1886.55175595921 -0.225414163571 -1886.49885727697 0.052898682237 -1886.67527877672 -0.176421499754 -1886.69330395979 -0.018025183063 -1886.69579118712 -0.002487227333 -1886.69646242406 -0.000671236941 -1886.69650711938 -0.000044695315 -1886.69651273589 -0.000005616510 -1886.69658052842 -0.000067792533 -1886.69658071102 -0.000000182596 -1886.69658064767 0.000000063350 -1886.69658101962 -0.000000371956 -1886.69658104130 -0.000000021679 -1886.69658104317 -0.000000001875 -1886.69658104323 -0.000000000052 -1886.69658104324 -0.000000000018 -1886.69658104 18 1.880273738115e+03 -7.302723037862e+03 2.112362541490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184739. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.19D-14 1.11D-09 XBig12= 4.82D+02 1.15D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.19D-14 1.11D-09 XBig12= 1.49D+02 3.15D+00. 87 vectors produced by pass 2 Test12= 1.19D-14 1.11D-09 XBig12= 1.11D+00 1.22D-01. 87 vectors produced by pass 3 Test12= 1.19D-14 1.11D-09 XBig12= 7.51D-04 4.87D-03. 72 vectors produced by pass 4 Test12= 1.19D-14 1.11D-09 XBig12= 1.60D-07 3.92D-05. 13 vectors produced by pass 5 Test12= 1.19D-14 1.11D-09 XBig12= 2.29D-11 4.60D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.11D-09 XBig12= 4.41D-15 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.350 15.596 142.978 -6.101 -3.465 128.060 443.006 44.545 313.938 -8.986 4.528 267.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1494.700S 2018-02-23T00:32:52.000+01:00 -100.70562 -88.11131 -88.04903 -18.83117 -18.77907 -14.07093 -10.05132 -10.00528 -9.98755 -9.97307 -9.95183 -9.94689 -9.94408 -9.93112 -9.92926 -9.92849 -9.92455 -9.18463 -7.71216 -7.65104 -7.01042 -6.99665 -6.99632 -5.73541 -5.73027 -5.72169 -5.67450 -5.66655 -5.66286 -1.02857 -0.95936 -0.90690 -0.81676 -0.77171 -0.75748 -0.71336 -0.70187 -0.69277 -0.67688 -0.63161 -0.62850 -0.58736 -0.56783 -0.52756 -0.50524 -0.46618 -0.46175 -0.45494 -0.44357 -0.44061 -0.43680 -0.41783 -0.41361 -0.40778 -0.39830 -0.39051 -0.38292 -0.37281 -0.36437 -0.35920 -0.35745 -0.34864 -0.33780 -0.32127 -0.32043 -0.31387 -0.29335 -0.27847 -0.27168 -0.24795 -0.24427 -0.22424 -0.21793 -0.20344 -0.19624 -0.07690 -0.06188 -0.05830 -0.03776 -0.01717 -0.01618 0.00029 0.05443 0.05823 0.07391 0.08429 0.08657 0.10840 0.11218 0.11795 0.12063 0.13164 0.13605 0.13997 0.14639 0.14951 0.15262 0.16744 0.16916 0.18052 0.19771 0.20178 0.21073 0.21315 0.22989 0.24415 0.24846 0.25331 0.26153 0.27555 0.28163 0.29125 0.29447 0.29831 0.31745 0.31973 0.32230 0.32915 0.33736 0.34421 0.34712 0.35032 0.36269 0.36602 0.37532 0.38498 0.39145 0.39634 0.41344 0.41935 0.42496 0.44053 0.44380 0.44683 0.47518 0.49401 0.49932 0.51435 0.52901 0.55868 0.58311 0.58958 0.59600 0.60162 0.60769 0.61633 0.62430 0.63881 0.66793 0.67688 0.68190 0.69507 0.70288 0.71358 0.73527 0.74991 0.76734 0.78578 0.80320 0.83004 0.84061 0.85269 0.87559 0.88129 0.89736 0.90376 0.93707 0.95286 0.97588 1.00450 1.01355 1.02187 1.03058 1.06199 1.08237 1.08805 1.09714 1.09845 1.11731 1.17093 1.18826 1.23552 1.24657 1.25780 1.35728 1.37769 1.42840 1.65166 1.70706 5.12299 5.13070 5.14422 5.18711 5.22202 5.28013 5.87223 5.90344 5.90684 7.36560 7.46579 8.79913 22.24687 22.36625 22.38735 22.49070 22.50088 22.54069 22.55283 22.60004 22.60179 22.67011 22.75182 31.45070 41.49490 41.52009 191.60170 191.71827 217.70021 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 28 29 Cl S S O O N C C C C C C C C C C C H H H H H H H H H H H H -0.055157 0.201365 0.020984 -0.292170 -0.196971 0.000270 0.364046 -0.768947 -0.413303 -0.603992 -0.617000 -0.377967 -0.292826 0.330652 -0.179575 -0.190902 -0.116900 0.300696 0.300262 0.267739 0.266183 0.213047 0.232482 0.267678 0.252430 0.262847 0.307231 0.260018 0.257780 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 Cl S S O O N C C C C C C C C C C C -0.055157 0.201365 0.020984 -0.292170 -0.196971 0.000270 0.364046 -0.167988 -0.413303 0.142977 0.135589 -0.115121 0.014404 0.330652 0.080443 0.066878 -0.116900 0.00000 -1.73156511e+00 -4.21967355e-01 -7.64839230e-01 2.95350020e+02 1.55960653e+01 1.42977949e+02 -6.10099982e+00 -3.46477402e+00 1.28059706e+02 -6.9002 -3.9351 0.0011 0.0014 0.0021 8.0049 12.0565 19.4482 21.2922 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 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|A|A|A|A|A|A 10.5586 18.5266 21.1442 33.3897 47.8594 56.8749 64.7558 88.7528 108.3715 143.2375 170.4019 200.5796 230.8490 247.3428 272.0022 296.3653 334.0063 337.6682 356.9428 377.8909 414.4060 420.3472 443.4224 500.3435 531.4209 541.2247 548.4717 607.3523 615.4907 692.7213 699.3724 734.6946 777.2896 821.4220 837.7320 842.1045 893.8796 901.1474 951.0580 954.0631 971.4544 995.1839 1047.4689 1064.7366 1080.3364 1087.0663 1108.1896 1123.4747 1148.2999 1154.3217 1189.1633 1210.6746 1240.9986 1275.5314 1288.2855 1370.9541 1385.3599 1397.7097 1406.7042 1428.1052 1448.6265 1463.3995 1465.6938 1474.9090 1476.2877 1507.7310 1582.2685 1599.1620 1660.1931 2836.1553 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