Gaussian 09 GINC-KIMIK2067 CBGUSER 000299601 EM64L-G09RevD.01 19-Apr-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 283.68759999999986 0 1 AuxInfo=1/0/N:11,12,16,17,14,15,9,10,13,8,1,4,5,6,7,2,3/E:(1,2)(12,13,14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28ClSSO1O1O1O1C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2s3;s8;s9;s2;s3;s1s10;s10;s13;s14;s15s16;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2235.inp" -scrdir="/scratch/" chk=000299601.chk nprocshared=4 mem=3GB #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 000299601 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 35 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 2 3 3 3 3 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 13 4 5 8 11 6 7 8 12 9 10 18 13 14 19 20 21 22 23 24 15 16 25 17 26 17 27 28 1.727 1.4587 1.4542 1.7491 1.7274 1.4527 1.462 1.7327 1.7337 1.3371 1.471 1.1178 1.4073 1.4047 1.1193 1.0985 1.1009 1.1009 1.1177 1.0962 1.3925 1.3995 1.0915 1.4003 1.0901 1.3971 1.0903 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 4 4 4 5 5 8 6 6 6 7 7 8 2 2 3 8 8 10 9 9 13 2 2 2 19 19 20 3 3 3 22 22 23 1 1 10 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 8 11 8 11 11 7 8 12 8 12 12 3 9 9 10 18 18 13 14 14 19 20 21 20 21 21 22 23 24 23 24 24 10 15 15 16 25 25 17 26 26 17 27 27 16 28 28 118.2708 105.7955 109.6405 106.9598 109.496 105.8993 118.5496 110.5186 107.6304 104.2132 109.2488 106.0135 117.3521 116.7114 125.8572 128.9636 119.0292 112.0013 118.9824 123.1325 117.8546 113.3811 114.368 113.4462 105.2576 103.7901 105.6099 112.8596 113.9825 114.3759 103.58 105.5892 105.4554 118.852 118.7288 122.4136 120.4035 120.0204 119.5701 118.6667 120.6247 120.7079 120.4689 119.4886 120.0299 120.1879 119.6643 120.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 11 11 4 4 4 5 5 5 8 8 8 6 6 7 7 12 12 6 6 6 7 7 7 8 8 8 2 2 3 3 8 8 18 18 9 9 14 14 9 9 13 13 1 1 10 10 10 10 25 25 13 13 26 26 14 14 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 9 3 9 3 9 19 20 21 19 20 21 19 20 21 2 9 2 9 2 9 22 23 24 22 23 24 22 23 24 10 18 10 18 13 14 13 14 1 15 1 15 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -48.2984 134.7492 -175.2311 7.8165 68.0469 -108.9054 75.2985 -163.9997 -42.7728 -153.4142 -32.7124 88.5145 -38.4156 82.2863 -156.4868 -179.4486 -2.808 -51.0448 125.5959 64.201 -119.1584 85.7005 -156.496 -35.044 -44.2513 73.5522 -164.9958 -156.0154 -38.2119 83.2401 177.5509 -1.4885 0.8912 -178.1482 -128.5997 53.4544 50.4944 -127.4515 2.695 -178.1773 -179.2505 -0.1228 177.4598 -3.4351 -0.5079 178.5973 179.6124 -0.1059 0.4837 -179.2346 0.7753 179.4846 -178.3339 0.3755 -0.216 -179.8761 179.5021 -0.158 -0.4044 179.254 -179.1067 0.5517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 9316 NPrTT= 45537 LenC2= 8244 LenP2D= 25631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.29D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00713 0.01260 0.01319 0.01457 0.01708 0.01852 0.02066 0.02084 0.02101 0.02113 0.02124 0.02148 0.02154 0.02196 0.02600 0.03208 0.06872 0.07064 0.07120 0.07224 0.08199 0.08803 0.08849 0.09897 0.12226 0.12932 0.13269 0.14940 0.15763 0.15999 0.16000 0.16006 0.16011 0.16022 0.16063 0.16129 0.16195 0.18239 0.18796 0.21200 0.21905 0.22076 0.22740 0.24386 0.25040 0.25945 0.26192 0.26883 0.30486 0.31360 0.31606 0.31823 0.32077 0.32381 0.32833 0.33581 0.33648 0.33903 0.34142 0.34726 0.34785 0.34797 0.35020 0.35749 0.41577 0.41784 0.42840 0.45661 0.45971 0.46727 0.47445 0.54606 0.58831 0.91190 0.92980 0.94050 0.96993 RFO step: Lambda=-4.05406903D-07. 1 2 3 0.00163002 0.00000107 0.00000000 0.00000152 0.00000129 0.00000129 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 A48 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 3.45314 3.08988 3.09101 3.73870 3.60280 3.09093 3.09236 3.62018 3.60526 2.56571 2.77234 2.10242 2.70561 2.70023 2.07809 2.07596 2.07729 2.07773 2.08270 2.07647 2.65486 2.65905 2.07094 2.67005 2.06587 2.67209 2.06841 2.06931 2.10416 1.87321 1.89669 1.82351 1.89171 1.85991 2.07627 1.95569 1.88540 1.82755 1.89412 1.80545 1.93459 1.98763 2.35973 2.38367 1.92109 1.97839 2.07577 2.16914 2.03787 1.83424 1.84889 1.82578 1.97989 1.99073 1.96561 1.82452 1.83254 1.85398 1.98747 1.96526 1.98173 2.11265 2.03269 2.13780 2.11522 2.07491 2.09305 2.08077 2.09232 2.11010 2.10223 2.08416 2.09678 2.09245 2.08542 2.10531 -0.79340 2.30310 -3.04657 0.04992 1.23600 -1.95069 1.08260 -3.09988 -1.01953 -2.88490 -0.78420 1.29615 -0.93104 1.16967 -3.03317 -3.01081 0.18932 -0.73701 2.46312 1.24586 -1.83719 1.20678 -2.97933 -0.87490 -1.06645 1.03063 3.13505 -3.00067 -0.90359 1.20083 -3.11945 0.01214 -0.03769 3.09390 2.99260 -0.18082 -0.13876 2.97101 -0.03000 3.12198 3.14104 0.00983 -3.11640 0.02024 -0.00600 3.13064 -3.13952 0.00312 -0.00786 3.13478 0.00040 3.13814 -3.13619 0.00156 0.00177 -3.13609 -3.14087 0.00444 0.00186 3.13968 -3.13586 0.00197 -0.00001 0.00010 0.00008 -0.00014 0.00004 -0.00013 0.00009 0.00000 0.00005 -0.00017 -0.00005 0.00007 -0.00010 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 -0.00003 0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00006 -0.00001 -0.00002 0.00000 0.00008 0.00000 0.00011 -0.00011 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00005 -0.00007 0.00004 0.00003 0.00004 -0.00003 -0.00002 -0.00005 0.00004 0.00005 0.00000 -0.00003 0.00004 -0.00001 -0.00002 -0.00006 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00006 -0.00006 -0.00034 0.00047 -0.00018 -0.00005 0.00004 0.00047 0.00004 -0.00006 0.00009 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 -0.00007 0.00002 -0.00005 -0.00005 -0.00002 0.00021 0.00005 0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00011 0.00005 -0.00004 -0.00030 0.00048 -0.00008 0.00003 0.00016 0.00005 -0.00023 0.00007 -0.00005 0.00014 -0.00011 0.00017 -0.00013 -0.00004 -0.00007 0.00006 0.00003 0.00003 -0.00023 -0.00058 0.00028 0.00014 0.00022 -0.00021 -0.00018 -0.00015 0.00014 0.00031 -0.00001 0.00006 0.00003 -0.00009 0.00004 -0.00039 0.00034 0.00006 -0.00008 0.00002 -0.00007 0.00003 0.00005 0.00003 -0.00001 -0.00002 -0.00110 -0.00100 -0.00100 -0.00091 -0.00085 -0.00076 0.00021 0.00043 0.00030 0.00002 0.00024 0.00011 0.00006 0.00029 0.00015 -0.00041 -0.00054 -0.00045 -0.00058 -0.00065 -0.00078 0.00024 0.00022 0.00005 0.00038 0.00036 0.00019 0.00037 0.00036 0.00019 0.00046 0.00048 0.00059 0.00062 0.00116 0.00178 0.00113 0.00175 0.00129 0.00098 0.00072 0.00040 -0.00107 -0.00082 -0.00047 -0.00021 -0.00031 0.00006 -0.00001 0.00035 0.00015 0.00051 -0.00011 0.00026 -0.00033 -0.00027 -0.00070 -0.00064 0.00026 0.00020 -0.00011 -0.00016 -0.00001 0.00013 0.00011 -0.00031 0.00001 -0.00010 0.00012 0.00007 0.00013 -0.00021 0.00001 0.00013 -0.00010 0.00004 -0.00001 -0.00004 0.00000 -0.00003 0.00005 0.00001 -0.00002 -0.00004 0.00001 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 -0.00004 0.00019 -0.00002 -0.00014 -0.00005 0.00009 0.00002 -0.00023 0.00005 0.00010 0.00004 0.00002 0.00007 0.00026 -0.00037 0.00016 -0.00022 0.00006 -0.00008 -0.00001 0.00008 0.00012 -0.00014 -0.00016 0.00007 0.00005 0.00001 -0.00002 -0.00008 -0.00009 0.00013 0.00021 -0.00017 -0.00004 0.00007 -0.00002 -0.00009 -0.00017 0.00026 -0.00003 0.00007 -0.00004 0.00001 -0.00003 0.00002 0.00005 -0.00009 0.00004 -0.00048 -0.00110 -0.00046 -0.00107 -0.00037 -0.00099 0.00041 0.00048 0.00036 0.00029 0.00037 0.00025 0.00015 0.00023 0.00011 0.00114 0.00191 0.00109 0.00186 0.00119 0.00196 0.00109 0.00118 0.00090 0.00099 0.00109 0.00081 0.00085 0.00095 0.00067 -0.00043 -0.00053 -0.00122 -0.00133 -0.00018 -0.00045 -0.00007 -0.00034 -0.00007 -0.00012 0.00019 0.00014 0.00014 -0.00030 -0.00013 -0.00057 -0.00011 -0.00007 -0.00006 -0.00002 0.00006 -0.00051 0.00051 -0.00006 -0.00001 -0.00006 -0.00006 -0.00011 0.00001 0.00006 0.00059 0.00064 0.00004 0.00007 0.00005 -0.00064 0.00047 -0.00028 0.00007 0.00011 0.00060 -0.00017 -0.00005 0.00022 -0.00011 0.00007 -0.00004 -0.00008 -0.00001 -0.00010 0.00007 -0.00004 -0.00007 -0.00006 0.00022 0.00001 0.00000 -0.00009 0.00000 -0.00001 -0.00005 0.00008 0.00003 -0.00018 -0.00035 0.00056 -0.00005 -0.00020 0.00021 0.00016 -0.00018 0.00009 0.00003 0.00041 -0.00047 0.00033 -0.00036 0.00002 -0.00015 0.00005 0.00011 0.00016 -0.00038 -0.00073 0.00036 0.00020 0.00023 -0.00022 -0.00026 -0.00024 0.00027 0.00052 -0.00018 0.00002 0.00010 -0.00011 -0.00004 -0.00056 0.00060 0.00003 -0.00001 -0.00002 -0.00007 0.00000 0.00007 0.00007 -0.00010 0.00003 -0.00158 -0.00210 -0.00146 -0.00198 -0.00122 -0.00174 0.00061 0.00092 0.00066 0.00031 0.00061 0.00036 0.00021 0.00052 0.00026 0.00074 0.00137 0.00064 0.00128 0.00054 0.00117 0.00132 0.00140 0.00095 0.00137 0.00145 0.00100 0.00123 0.00131 0.00085 0.00003 -0.00005 -0.00063 -0.00071 0.00098 0.00132 0.00106 0.00141 0.00122 0.00086 0.00091 0.00054 -0.00094 -0.00111 -0.00060 -0.00078 -0.00043 -0.00001 -0.00008 0.00034 0.00021 0.00001 0.00040 0.00019 -0.00034 -0.00033 -0.00076 -0.00075 0.00028 0.00027 0.00048 0.00047 3.45318 3.08995 3.09106 3.73806 3.60327 3.09064 3.09243 3.62029 3.60586 2.56554 2.77229 2.10264 2.70550 2.70030 2.07805 2.07588 2.07728 2.07763 2.08278 2.07644 2.65479 2.65899 2.07116 2.67006 2.06588 2.67200 2.06841 2.06930 2.10412 1.87329 1.89672 1.82333 1.89136 1.86048 2.07622 1.95549 1.88560 1.82771 1.89394 1.80554 1.93462 1.98804 2.35926 2.38400 1.92073 1.97841 2.07562 2.16918 2.03798 1.83440 1.84851 1.82505 1.98025 1.99093 1.96584 1.82430 1.83228 1.85374 1.98774 1.96578 1.98154 2.11267 2.03279 2.13769 2.11517 2.07435 2.09365 2.08080 2.09231 2.11008 2.10217 2.08416 2.09685 2.09252 2.08533 2.10534 -0.79497 2.30100 -3.04803 0.04794 1.23478 -1.95243 1.08321 -3.09896 -1.01887 -2.88459 -0.78358 1.29651 -0.93082 1.17019 -3.03291 -3.01007 0.19070 -0.73636 2.46440 1.24640 -1.83602 1.20810 -2.97792 -0.87395 -1.06508 1.03208 3.13605 -2.99944 -0.90228 1.20169 -3.11942 0.01209 -0.03832 3.09319 2.99358 -0.17950 -0.13769 2.97242 -0.02878 3.12283 -3.14124 0.01037 -3.11733 0.01913 -0.00660 3.12986 -3.13994 0.00311 -0.00794 3.13512 0.00061 3.13815 -3.13579 0.00175 0.00143 -3.13642 3.14155 0.00369 0.00213 3.13995 -3.13538 0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000040 0.005561 0.001630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.982948e-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 2 2 2 2 3 3 3 3 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 13 4 5 8 11 6 7 8 12 9 10 18 13 14 19 20 21 22 23 24 15 16 25 17 26 17 27 28 1.8273 1.6351 1.6357 1.9784 1.9065 1.6356 1.6364 1.9157 1.9078 1.3577 1.4671 1.1126 1.4317 1.4289 1.0997 1.0986 1.0993 1.0995 1.1021 1.0988 1.4049 1.4071 1.0959 1.4129 1.0932 1.414 1.0946 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A48 4 4 4 5 5 8 6 6 6 7 7 8 2 2 3 8 8 10 9 9 13 2 2 2 19 19 20 3 3 3 22 22 23 1 1 10 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 8 11 8 11 11 7 8 12 8 12 12 3 9 9 10 18 18 13 14 14 19 20 21 20 21 21 22 23 24 23 24 24 10 15 15 16 25 25 17 26 26 17 27 27 16 28 28 120.5595 107.3272 108.6723 104.4796 108.387 106.5651 118.9615 112.0529 108.0252 104.7109 108.5254 103.4445 110.8437 113.8828 135.2028 136.5743 110.0704 113.3534 118.9331 124.2824 116.7611 105.0944 105.9334 104.6097 113.4395 114.0606 112.6211 104.5374 104.9968 106.2252 113.8739 112.601 113.5446 121.046 116.4645 122.487 121.193 118.8838 119.9226 119.2194 119.8809 120.8997 120.4491 119.4137 120.1368 119.8883 119.486 120.6253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 4 4 5 5 11 11 4 4 4 5 5 5 8 8 8 6 6 7 7 12 12 6 6 6 7 7 7 8 8 8 2 2 3 3 8 8 18 18 9 9 14 14 9 9 13 13 1 1 10 10 10 10 25 25 13 13 26 26 14 14 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 9 3 9 3 9 19 20 21 19 20 21 19 20 21 2 9 2 9 2 9 22 23 24 22 23 24 22 23 24 10 18 10 18 13 14 13 14 1 15 1 15 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -45.4583 131.9578 -174.5558 2.8603 70.8177 -111.7662 62.0286 -177.6098 -58.4148 -165.2927 -44.9311 74.264 -53.3444 67.0172 -173.7877 -172.5065 10.8475 -42.2275 141.1264 71.3827 -105.2634 69.1435 -170.7028 -50.1282 -61.1032 59.0505 179.625 -171.9255 -51.7718 68.8028 -178.7312 0.6955 -2.1593 177.2674 171.4633 -10.3602 -7.9502 170.2263 -1.7189 178.876 -180.0314 0.5634 -178.5563 1.1597 -0.3437 179.3724 -179.881 0.1789 -0.4504 179.6095 0.0229 179.8024 -179.6902 0.0893 0.1017 -179.685 180.0411 0.2545 0.1065 179.8906 -179.6714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.68759999999986 AuxInfo=1/0/N:11,12,16,17,14,15,9,10,13,8,1,4,5,6,7,2,3/E:(1,2)(12,13,14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28ClSSO1O1O1O1C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2s3;s8;s9;s2;s3;s1s10;s10;s13;s14;s15s16;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.889870 0.000000 5.094365 2.974246 0.000000 6.236585 1.458696 3.181372 0.000000 4.581556 1.454206 4.169715 2.500383 0.000000 4.975650 4.214991 1.452662 4.531740 5.201354 0.000000 5.504989 3.167955 1.462000 3.429777 4.507613 2.505530 0.000000 4.002441 1.749074 1.732651 2.564379 2.580284 2.622356 2.526549 0.000000 2.962797 2.636189 2.739337 3.647471 2.786781 3.038268 3.638069 1.337084 0.000000 2.703439 4.075849 3.287435 4.982295 4.219574 2.877784 4.318050 2.534841 1.471036 0.000000 5.141923 1.727359 3.510998 2.608714 2.602913 4.773512 2.936519 2.774593 3.666498 4.964756 0.000000 6.572724 3.467613 1.733661 2.898654 4.686051 2.577081 2.610402 2.768566 3.830887 4.456914 4.334220 0.000000 1.726968 4.997533 4.409719 6.105974 4.940599 3.905111 5.186105 3.627106 2.480070 1.407330 5.604378 5.765091 0.000000 3.997499 4.893595 3.446215 5.480878 5.203650 2.617244 4.713218 3.239173 2.529056 1.404731 5.925842 4.266149 2.408567 0.000000 2.689464 6.347424 5.393440 7.387407 6.313196 4.571955 6.206633 4.877446 3.778700 2.453667 6.937150 6.700369 1.392485 2.810858 0.000000 4.497741 6.263709 4.632688 6.875489 6.518472 3.524401 5.817429 4.590269 3.801888 2.433452 7.202598 5.454399 2.770811 1.399492 2.424876 0.000000 3.987610 6.883319 5.478697 7.712916 6.991231 4.404374 6.476224 5.262472 4.288455 2.818890 7.639315 6.558967 2.402186 2.427618 1.400265 1.397096 0.000000 2.761483 2.729327 3.748104 3.883191 2.275296 4.155685 4.503866 2.118406 1.117759 2.155298 3.797614 4.707207 2.753166 3.317100 4.086728 4.478848 4.787545 0.000000 5.331215 2.402334 3.037320 3.051554 3.537332 4.252206 2.079843 2.864124 3.886868 4.990764 1.119317 4.007411 5.635977 5.831654 6.875650 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AuxInfo=1/0/N:11,12,16,17,14,15,9,10,13,8,1,4,5,6,7,2,3/E:(1,2)(12,13,14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28ClSSO1O1O1O1C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2s3;s8;s9;s2;s3;s1s10;s10;s13;s14;s15s16;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044357 0.000000 6.105851 3.206460 0.000000 6.213309 1.635092 3.409600 0.000000 4.067754 1.635693 4.558292 2.840535 0.000000 6.396185 4.661805 1.635648 5.001155 5.808576 0.000000 7.138466 3.286709 1.636407 3.439037 4.835629 2.818739 0.000000 4.371766 1.978435 1.915719 2.917984 2.864958 2.949288 2.817795 0.000000 3.097010 2.816500 3.033933 3.957224 2.957817 3.545100 4.078368 1.357717 0.000000 2.843862 4.281693 3.798220 5.339237 4.296697 3.668693 5.042825 2.624668 1.467058 0.000000 6.263321 1.906517 3.828582 2.881734 2.877090 5.210014 3.083846 3.114450 3.999795 5.358421 0.000000 6.799067 3.748957 1.907822 3.119513 5.066647 2.871642 2.881226 3.001549 4.041460 4.812904 4.829084 0.000000 1.827323 5.168829 5.195751 6.291417 4.741219 5.071739 6.408407 3.827555 2.496898 1.431745 6.307195 6.063658 0.000000 4.144777 5.184820 3.731128 6.086814 5.516337 2.988626 5.051306 3.272850 2.560384 1.428900 6.075482 4.839394 2.435980 0.000000 2.756977 6.548155 6.220043 7.632050 6.139718 5.778632 7.498644 5.082373 3.805592 2.486832 7.628194 7.078315 1.404889 2.831198 0.000000 4.629389 6.556894 5.049860 7.461091 6.754826 4.057646 6.367931 4.670681 3.839258 2.470708 7.432690 6.054641 2.803352 1.407109 2.446822 0.000000 4.085716 7.145223 6.157039 8.144373 7.023935 5.357233 7.479322 5.423541 4.329238 2.863751 8.121101 7.072830 2.430653 2.448671 1.412931 1.414009 0.000000 2.491211 2.652976 3.916017 3.953012 2.181392 4.622470 4.747262 2.029266 1.112553 2.164262 3.903430 4.766287 2.615737 3.489143 4.017926 4.629767 4.844712 0.000000 6.867853 2.436399 3.277989 3.059843 3.749990 4.624946 2.176658 3.149615 4.245428 5.514161 1.099680 4.376993 6.637543 5.987088 7.895612 7.350518 8.205858 4.425383 0.000000 5.844239 2.447762 4.263728 3.774472 2.936659 5.426278 3.658551 3.291268 3.863007 5.097163 1.098553 5.526517 5.923484 5.858396 7.196781 7.137986 7.730204 3.670981 1.837715 0.000000 6.920531 2.429074 4.731740 3.022289 3.151791 6.200269 3.894492 4.035936 4.901132 6.308352 1.099255 5.460177 7.172508 7.105577 8.527589 8.467727 9.104865 4.653596 1.844816 1.828701 0.000000 7.846107 4.633670 2.429345 3.886031 6.055928 3.099825 3.042103 3.929857 5.015380 5.703024 5.443525 1.099490 7.004756 5.528284 7.944284 6.670164 7.796361 5.795680 4.812289 6.192401 6.038509 0.000000 6.760140 3.147871 2.437752 2.162714 4.467170 3.755795 3.033458 3.018506 4.133902 5.155513 4.329149 1.102120 6.314720 5.456279 7.459625 6.742739 7.644627 4.629218 4.017945 5.148135 4.786325 1.845105 0.000000 6.398263 4.225349 2.453303 3.726948 5.292053 2.971872 3.778048 3.200020 3.919981 4.442323 5.554931 1.098822 5.586967 4.425933 6.492780 5.517638 6.461201 4.677950 5.224971 6.143717 6.227490 1.828905 1.841087 0.000000 5.021947 5.004834 2.944140 5.763850 5.654974 1.943854 4.237680 3.032678 2.796128 2.180718 5.746091 4.177579 3.432718 1.095895 3.927071 2.172413 3.440125 3.869866 5.470459 5.646817 6.799894 4.724638 4.912062 3.900713 0.000000 2.848196 7.293684 7.243949 8.399887 6.680588 6.863537 8.502386 5.989058 4.664544 3.469419 8.398942 8.037916 2.167749 3.924339 1.093213 3.443784 2.185849 4.676198 8.759305 7.917637 9.241674 8.938188 8.355089 7.422080 5.020221 0.000000 5.723842 7.318894 5.398389 8.134664 7.674150 4.133061 6.674507 5.370632 4.722582 3.455682 8.091433 6.392087 3.897887 2.165824 3.439782 1.094556 2.179812 5.601244 7.880896 7.831342 9.153901 6.851467 7.203174 5.865397 2.491328 4.352319 0.000000 4.928705 8.240161 7.158874 9.226964 8.090738 6.236639 8.483473 6.509281 5.424024 3.958776 9.193833 8.041349 3.421550 3.443007 2.172228 2.185425 1.095033 5.914304 9.262959 8.774906 10.183874 8.715878 8.659357 7.384474 4.346995 2.513371 2.521387 0.000000 0.4801021 0.2423339 0.1773307 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= 212 212 212 212 212 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 45537 LenC2= 8037 LenP2D= 24583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.41D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1942.23899027978 -1941.80908536536 0.429904914420 -1942.81294417805 -1.003858812685 -1942.84770103616 -0.034756858111 -1943.09395675703 -0.246255720872 -1943.12334945043 -0.029392693400 -1943.12984422326 -0.006494772830 -1943.13100482457 -0.001160601309 -1943.13105552176 -0.000050697190 -1943.13105875242 -0.000003230662 -1943.13106031861 -0.000001566188 -1943.13110167781 -0.000041359200 -1943.13110206322 -0.000000385413 -1943.13110189440 0.000000168821 -1943.13110213167 -0.000000237268 -1943.13110213954 -0.000000007873 -1943.13110214023 -0.000000000693 -1943.13110214038 -0.000000000146 -1943.13110214036 0.000000000018 -1943.13110214040 -0.000000000036 -1943.13110214 20 1.939901608322e+03 -8.088935048163e+03 2.456004650668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.64096843e-01 3.48945932e-01 1.63465825e-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 17 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016892505 -0.037261984 -0.022621241 0.027375018 0.019933506 -0.092021159 -0.039894265 -0.014651110 0.086863794 -0.106712202 0.113391319 0.090175216 0.031374024 -0.165678818 0.069129994 0.166671770 0.062553966 -0.018048426 -0.103126384 0.002083651 -0.143202700 0.039783938 -0.027687112 0.014674504 0.022263091 -0.017439333 0.005667217 -0.001834035 0.002869152 0.004067890 -0.030668081 0.000863699 -0.090444633 -0.051391221 0.040005344 0.067062989 0.009173023 0.017894713 0.015034247 0.001470915 0.007000627 0.007007919 0.008091120 -0.001022059 -0.002786157 -0.000751624 0.009725292 0.007516233 0.010886787 -0.000116504 -0.002647941 -0.007467151 0.007654052 -0.008111446 0.003815822 -0.003512960 0.014325371 0.006833894 -0.004108913 0.008359611 -0.001109162 -0.001457124 0.013445416 0.006277723 -0.000505726 -0.012245415 0.009902732 -0.004748519 -0.010152395 0.010539529 -0.004402396 -0.002621544 0.001049523 -0.001744983 0.001882997 0.000456252 -0.001957228 -0.001577671 0.001076816 0.002025639 0.001649381 0.002804654 0.000293809 -0.000382051 0.166671770 0.045458486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1943.29924220566 -1943.29930016300 -0.000057957339 -1943.29929655921 0.000003603789 -1943.29930079410 -0.000004234885 -1943.29937393441 -0.000073140312 -1943.29937346346 0.000000470946 -1943.29937384591 -0.000000382444 -1943.29937416865 -0.000000322741 -1943.29937428789 -0.000000119239 -1943.29937429904 -0.000000011153 -1943.29937429987 -0.000000000833 -1943.29937429996 -0.000000000092 -1943.29937430002 -0.000000000059 -1943.29937430002 -0.000000000001 -1943.29937430 14 1.936706569615e+03 -7.846940920450e+03 2.337744598461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.58620 0.31977 -0.50740 -0.33758 -0.11553 0.09517 0.05235 0.09863 -0.06064 -0.00451 0.10899 0.32025 -0.80154 0.46994 0.25863 -0.03406 0.37118 -0.37711 -0.79982 0.00631 -0.38310 -0.07919 -0.12309 0.15864 2.32788 1.15620 1.74394 1.75116 -0.08636 0.92730 1.15726 0.93432 0.57132 2.03150 -1.82754 0.18085 0.35150 0.00862 0.00316 0.01152 0.00683 -0.01185 0.01944 0.00399 0.05764 0.03100 0.00582 0.03629 -0.11270 -0.05819 0.09966 -0.01127 -0.00251 0.04284 -0.07523 0.04509 0.05124 -0.07497 -0.03448 -0.00849 -0.00675 -0.00343 0.01710 0.00129 0.00703 -0.02533 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 0.74385 1.22400 0.97499 1.00967 1.09206 0.93293 1.80107 1.78460 1.80156 0.22713 0.22873 0.22771 0.90486 0.69230 0.90471 0.90441 0.61706 0.95102 0.74104 1.22737 0.97774 1.00575 1.13804 0.59682 1.79719 1.79630 1.79758 0.20946 0.20886 0.20924 0.69828 0.69408 0.70535 0.46669 0.33848 0.44547 0.74103 1.22738 0.97785 1.00535 1.12960 0.63525 1.79700 1.79598 1.79809 0.20817 0.20987 0.20911 0.70925 0.68047 0.71238 0.30927 0.47089 0.45037 1.13285 0.85896 0.97523 1.02404 1.07278 1.13287 1.05859 0.42891 0.46358 0.40782 1.13288 0.85889 0.97983 1.02043 1.16890 0.83905 1.24868 0.47189 0.30209 0.51520 1.13285 0.85891 0.97633 1.02142 0.94570 1.07466 1.24466 0.34186 0.44038 0.51712 1.13285 0.85896 0.97424 1.02505 0.96887 1.22937 1.06812 0.36974 0.51341 0.41523 1.17468 0.81362 0.72640 0.84254 0.85184 0.74353 0.87832 0.10035 0.03792 0.28840 1.17443 0.81381 0.75955 0.54766 0.91877 0.98123 0.69694 -0.15459 0.09349 0.20218 1.17433 0.81387 0.75388 0.42166 0.88238 0.90816 0.82052 -0.13085 -0.36311 0.18885 1.17433 0.81419 0.73908 0.81160 0.92521 1.00583 0.75029 0.19198 0.21794 0.09791 1.17433 0.81417 0.73830 0.81197 0.95587 0.98091 0.74356 0.19524 0.21966 0.09309 1.17453 0.81378 0.74576 0.72870 0.93566 0.77173 0.81163 0.11621 -0.02819 0.24332 1.17441 0.81387 0.75874 0.59516 0.94462 0.92862 0.72793 0.11168 0.12414 0.21167 1.17437 0.81407 0.75341 0.53093 0.90542 0.93605 0.77894 0.01675 0.10582 0.22173 1.17440 0.81413 0.75615 0.53023 0.91798 0.93248 0.76049 0.00458 0.12370 0.23189 1.17445 0.81412 0.76070 0.53617 0.95091 0.90230 0.73827 0.14213 -0.02392 0.21746 0.48724 0.21332 0.49024 0.17746 0.50079 0.22905 0.50069 0.21087 0.50054 0.21243 0.48828 0.17980 0.50068 0.22998 0.49940 0.16915 0.51074 0.22500 0.51348 0.24134 0.51384 0.24248 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 Cl S S O O O O C C C C C C C C C C H H H H H H H H H H H -0.022657 0.946247 0.932689 -0.555633 -0.537837 -0.553898 -0.555839 -0.457595 -0.033466 0.530317 -0.728366 -0.727101 -0.313137 -0.390847 -0.237496 -0.246028 -0.212582 0.299448 0.332302 0.270163 0.288440 0.287034 0.331928 0.269335 0.331452 0.264262 0.245185 0.243681 0.00000 1.44002589e+00 2.53067737e-01 -8.07847887e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6602 0.6432 -0.2053 3.7219 -109.5655 -135.6384 -121.6069 -2.0196 6.8594 14.0116 12.7048 -13.3681 0.6633 -2.0196 6.8594 14.0116 144.6742 82.9436 -64.0762 23.8813 14.3784 -50.0401 -5.8332 26.7518 -3.1795 -38.2276 -4322.9370 -2580.7810 -543.5999 359.3287 70.5422 252.7368 147.7811 -101.2152 112.6324 -1178.6805 -932.6896 -492.1977 92.2694 -69.8543 109.1882 0 -1943.2993743 6.278E-9 7.103E-5 9.4456767,-9.938859,0.4931824,-1.5014938,5.0997817,10.4172816 C01[X(C10H11Cl1O4S2)] 1.4400259 0.2530677 -0.0807848 @ -0.000015185 0.000008274 -0.000018198 0.000148366 0.000151769 -0.000046204 0.000166926 0.000067229 0.000008435 -0.000087008 0.000015713 0.000066662 0.000044555 -0.000069935 -0.000016906 -0.000085059 -0.000109310 0.000023191 -0.000066728 0.000011375 -0.000059051 -0.000014779 -0.000320642 -0.000017923 0.000006746 0.000258287 0.000041290 0.000011196 -0.000084340 -0.000021464 -0.000040951 0.000038946 -0.000137944 -0.000042293 0.000154919 0.000106934 -0.000026576 0.000037759 -0.000003591 0.000131490 0.000058512 -0.000004901 -0.000029328 0.000003682 0.000014028 0.000011883 -0.000056192 0.000026178 -0.000042323 0.000034163 -0.000024771 -0.000037948 -0.000061556 0.000024611 0.000002760 0.000010494 0.000015012 0.000002531 -0.000006026 0.000046243 0.000015025 0.000003309 0.000044070 0.000006676 -0.000034544 -0.000031000 0.000023093 -0.000055153 0.000007773 0.000008199 -0.000033712 -0.000025636 -0.000081456 -0.000008631 -0.000011444 -0.000000491 -0.000002802 -0.000018796 -0.000004028 -0.000004367 -0.000003756 -0.000005294 -0.000007219 0.000017159 283.68759999999986 AuxInfo=1/0/N:11,12,16,17,14,15,9,10,13,8,1,4,5,6,7,2,3/E:(1,2)(12,13,14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28ClSSO1O1O1O1C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2s3;s8;s9;s2;s3;s1s10;s10;s13;s14;s15s16;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000299601 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11ClO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.68759999999986 0 1 AuxInfo=1/0/N:11,12,16,17,14,15,9,10,13,8,1,4,5,6,7,2,3/E:(1,2)(12,13,14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28ClSSO1O1O1O1C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2s3;s8;s9;s2;s3;s1s10;s10;s13;s14;s15s16;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3138.inp" -scrdir="/scratch/" chk=000299601-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 000299601 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 35 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000435 0.000087 0.065859 0.016757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.702519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.1904368160 216 488 216 76 76 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 28 28 28 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 0 283.68759999999986 AuxInfo=1/0/N:11,12,16,17,14,15,9,10,13,8,1,4,5,6,7,2,3/E:(1,2)(12,13,14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28ClSSO1O1O1O1C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2s3;s8;s9;s2;s3;s1s10;s10;s13;s14;s15s16;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044357 0.000000 6.105851 3.206459 0.000000 6.213309 1.635091 3.409600 0.000000 4.067753 1.635694 4.558291 2.840534 0.000000 6.396185 4.661805 1.635648 5.001155 5.808576 0.000000 7.138466 3.286709 1.636407 3.439038 4.835629 2.818739 0.000000 4.371765 1.978435 1.915720 2.917984 2.864958 2.949289 2.817796 0.000000 3.097009 2.816501 3.033933 3.957224 2.957817 3.545100 4.078369 1.357717 0.000000 2.843861 4.281694 3.798220 5.339237 4.296697 3.668693 5.042825 2.624667 1.467058 0.000000 6.263321 1.906518 3.828581 2.881734 2.877090 5.210013 3.083846 3.114450 3.999795 5.358421 0.000000 6.799066 3.748956 1.907822 3.119513 5.066646 2.871642 2.881226 3.001549 4.041460 4.812904 4.829083 0.000000 1.827323 5.168829 5.195751 6.291416 4.741218 5.071739 6.408407 3.827555 2.496897 1.431745 6.307194 6.063658 0.000000 4.144777 5.184821 3.731128 6.086814 5.516336 2.988626 5.051306 3.272850 2.560384 1.428900 6.075482 4.839393 2.435980 0.000000 2.756977 6.548155 6.220043 7.632049 6.139717 5.778632 7.498644 5.082372 3.805592 2.486832 7.628194 7.078315 1.404889 2.831198 0.000000 4.629389 6.556895 5.049860 7.461091 6.754825 4.057646 6.367932 4.670681 3.839258 2.470708 7.432689 6.054641 2.803352 1.407109 2.446823 0.000000 4.085715 7.145223 6.157039 8.144373 7.023935 5.357232 7.479322 5.423540 4.329237 2.863750 8.121101 7.072830 2.430653 2.448671 1.412931 1.414009 0.000000 2.491211 2.652977 3.916017 3.953011 2.181391 4.622470 4.747262 2.029265 1.112553 2.164262 3.903430 4.766286 2.615737 3.489143 4.017926 4.629767 4.844712 0.000000 6.867853 2.436399 3.277989 3.059843 3.749989 4.624946 2.176658 3.149615 4.245429 5.514161 1.099680 4.376993 6.637543 5.987088 7.895612 7.350518 8.205858 4.425383 0.000000 5.844239 2.447762 4.263728 3.774472 2.936659 5.426278 3.658551 3.291268 3.863007 5.097164 1.098553 5.526517 5.923484 5.858397 7.196781 7.137986 7.730203 3.670981 1.837715 0.000000 6.920530 2.429074 4.731739 3.022289 3.151791 6.200270 3.894492 4.035936 4.901132 6.308352 1.099256 5.460176 7.172507 7.105577 8.527589 8.467727 9.104864 4.653596 1.844816 1.828701 0.000000 7.846106 4.633669 2.429345 3.886031 6.055927 3.099825 3.042103 3.929857 5.015380 5.703024 5.443524 1.099490 7.004756 5.528284 7.944283 6.670164 7.796360 5.795679 4.812288 6.192400 6.038509 0.000000 6.760140 3.147871 2.437752 2.162714 4.467170 3.755796 3.033458 3.018506 4.133903 5.155514 4.329149 1.102120 6.314720 5.456279 7.459625 6.742739 7.644627 4.629218 4.017944 5.148135 4.786325 1.845105 0.000000 6.398262 4.225349 2.453303 3.726948 5.292053 2.971872 3.778048 3.200020 3.919981 4.442322 5.554931 1.098822 5.586966 4.425932 6.492780 5.517637 6.461200 4.677949 5.224970 6.143716 6.227490 1.828905 1.841088 0.000000 5.021947 5.004835 2.944141 5.763850 5.654974 1.943855 4.237680 3.032678 2.796128 2.180717 5.746091 4.177579 3.432718 1.095894 3.927070 2.172412 3.440124 3.869865 5.470459 5.646817 6.799894 4.724638 4.912062 3.900713 0.000000 2.848196 7.293685 7.243949 8.399887 6.680588 6.863537 8.502386 5.989057 4.664543 3.469418 8.398941 8.037916 2.167749 3.924338 1.093212 3.443784 2.185849 4.676198 8.759305 7.917637 9.241673 8.938187 8.355088 7.422079 5.020221 0.000000 5.723842 7.318895 5.398390 8.134664 7.674150 4.133061 6.674508 5.370632 4.722583 3.455682 8.091433 6.392087 3.897888 2.165825 3.439782 1.094557 2.179812 5.601245 7.880897 7.831343 9.153902 6.851467 7.203175 5.865397 2.491328 4.352319 0.000000 4.928705 8.240162 7.158874 9.226963 8.090737 6.236638 8.483474 6.509280 5.424024 3.958775 9.193833 8.041349 3.421550 3.443007 2.172228 2.185425 1.095033 5.914304 9.262960 8.774906 10.183874 8.715877 8.659357 7.384474 4.346995 2.513371 2.521387 0.000000 C10H11ClO4S2 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 0 283.68759999999986 AuxInfo=1/0/N:11,12,16,17,14,15,9,10,13,8,1,4,5,6,7,2,3/E:(1,2)(12,13,14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28ClSSO1O1O1O1C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s2s3;s8;s9;s2;s3;s1s10;s10;s13;s14;s15s16;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4801022 0.2423339 0.1773307 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= 9316 NPrTT= 45537 LenC2= 8037 LenP2D= 24583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.41D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 212 212 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1942.29600239334 -1940.91882706834 1.377175325003 -1942.60048358513 -1.681656516785 -1942.72430546786 -0.123821882733 -1943.11787855397 -0.393573086109 -1943.23115140337 -0.113272849400 -1943.28824571068 -0.057094307315 -1943.29626766062 -0.008021949940 -1943.29886809534 -0.002600434716 -1943.29916108170 -0.000292986362 -1943.29918013224 -0.000019050536 -1943.29918549903 -0.000005366789 -1943.29938281831 -0.000197319279 -1943.29938290101 -0.000000082703 -1943.29938275356 0.000000147448 -1943.29938314253 -0.000000388966 -1943.29938329622 -0.000000153697 -1943.29938330187 -0.000000005652 -1943.29938330233 -0.000000000456 -1943.29938330232 0.000000000006 -1943.29938330234 -0.000000000019 -1943.29938330235 -0.000000000010 -1943.29938330 22 1.936706377578e+03 -7.846940676276e+03 2.337744478580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752354. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.22D-14 1.15D-09 XBig12= 7.61D+02 1.55D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.22D-14 1.15D-09 XBig12= 3.52D+02 3.02D+00. 84 vectors produced by pass 2 Test12= 1.22D-14 1.15D-09 XBig12= 1.62D+00 1.31D-01. 84 vectors produced by pass 3 Test12= 1.22D-14 1.15D-09 XBig12= 1.14D-03 2.40D-03. 72 vectors produced by pass 4 Test12= 1.22D-14 1.15D-09 XBig12= 4.34D-07 1.21D-04. 14 vectors produced by pass 5 Test12= 1.22D-14 1.15D-09 XBig12= 4.31D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.15D-09 XBig12= 4.87D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.480 13.091 203.275 -0.257 -0.892 113.438 566.347 20.703 488.576 3.249 15.206 228.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1686.300S 2018-04-19T19:16:14.000+02:00 -100.72605 -88.31841 -88.30808 -18.78396 -18.77997 -18.77784 -18.77721 -9.99677 -9.99520 -9.97417 -9.96668 -9.95714 -9.95597 -9.94517 -9.94355 -9.93504 -9.93406 -9.20503 -7.90982 -7.90003 -7.03076 -7.01708 -7.01669 -5.92958 -5.92825 -5.92670 -5.91993 -5.91802 -5.91709 -0.98940 -0.98050 -0.89508 -0.89137 -0.83956 -0.78568 -0.77797 -0.73738 -0.73074 -0.70489 -0.69257 -0.64251 -0.61667 -0.59053 -0.56743 -0.52844 -0.50243 -0.48559 -0.46151 -0.45009 -0.44682 -0.44283 -0.43753 -0.43308 -0.42383 -0.41611 -0.40666 -0.40357 -0.39690 -0.39028 -0.38801 -0.38250 -0.35222 -0.33745 -0.32218 -0.31151 -0.29121 -0.28008 -0.26669 -0.26089 -0.25959 -0.25560 -0.25431 -0.25227 -0.24855 -0.24478 -0.24175 -0.12744 -0.11757 -0.08412 -0.06885 -0.05794 -0.04884 -0.04193 -0.03506 -0.02960 -0.01513 0.00355 0.01798 0.07671 0.08690 0.09767 0.10085 0.11321 0.12094 0.13427 0.13964 0.14439 0.15529 0.16134 0.17131 0.18318 0.19028 0.20358 0.21456 0.21604 0.22670 0.23605 0.23699 0.24548 0.24899 0.25132 0.25444 0.27449 0.28925 0.29800 0.31104 0.31807 0.33525 0.34434 0.35468 0.35989 0.36418 0.36760 0.37770 0.39563 0.40363 0.40683 0.42782 0.43090 0.45300 0.45410 0.47724 0.48988 0.49912 0.53113 0.53629 0.54993 0.56963 0.57906 0.58971 0.59490 0.60932 0.63566 0.65256 0.65723 0.66937 0.67973 0.68746 0.69804 0.71344 0.72341 0.73239 0.76118 0.76821 0.78329 0.79966 0.81471 0.82909 0.83262 0.84653 0.86732 0.87201 0.89876 0.90219 0.92020 0.93555 0.96238 0.97571 0.99368 1.03334 1.05708 1.06591 1.08181 1.08808 1.10544 1.11664 1.14821 1.16751 1.18266 1.21222 1.29143 1.31025 1.39415 1.40358 1.44045 1.53833 1.59023 5.03349 5.05060 5.05227 5.07695 5.09664 5.12773 5.85966 5.89115 5.91699 7.26248 7.42393 8.83060 22.24839 22.45416 22.50812 22.51209 22.52679 22.55006 22.63133 22.65446 22.72077 22.75083 41.39419 41.39631 41.43161 41.43760 191.49538 191.67100 217.73636 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 Cl S S O O O O C C C C C C C C C C H H H H H H H H H H H -0.022711 0.946213 0.932606 -0.555617 -0.537870 -0.553878 -0.555822 -0.457547 -0.033473 0.530226 -0.728415 -0.727111 -0.313137 -0.390651 -0.237443 -0.245995 -0.212579 0.299481 0.332315 0.270186 0.288458 0.287039 0.331936 0.269335 0.331348 0.264248 0.245171 0.243687 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 O O C C C C C C C C C C -0.022711 0.946213 0.932606 -0.555617 -0.537870 -0.553878 -0.555822 -0.457547 0.266008 0.530226 0.162544 0.161199 -0.313137 -0.059304 0.026805 -0.000824 0.031108 0.00000 -1.31231821e+00 -6.36506193e-01 -1.28055211e-01 2.70480169e+02 1.30911984e+01 2.03274948e+02 -2.57276944e-01 -8.92036838e-01 1.13437624e+02 -3.9981 -0.0019 -0.0018 0.0004 1.6120 7.8132 21.6927 36.7413 74.3061 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 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 21.6309 36.7281 74.3049 86.4420 99.2606 138.9175 149.8528 156.1497 162.0598 172.9008 174.2186 183.4749 190.9900 196.1706 214.3966 255.7360 264.5003 286.0507 313.6980 337.6792 343.8344 359.1039 390.1906 396.5454 437.4821 476.9252 522.5151 528.2716 546.5583 590.1301 593.2465 654.5496 717.9002 733.1794 774.2377 789.9054 792.1880 831.4471 887.1789 889.1612 892.6452 971.2626 980.5733 996.0148 998.9680 1014.3134 1016.8427 1029.0405 1045.5884 1046.7538 1132.7227 1179.3543 1212.2874 1294.9904 1306.1884 1314.6202 1330.0416 1386.0912 1406.8791 1408.5037 1426.8734 1429.0532 1430.6200 1463.2348 1563.0435 1599.8002 1604.3987 2947.6934 2997.2704 3014.7601 3106.8647 3145.4406 3149.8761 3164.5999 3168.4219 3179.2754 3179.3367 3181.2841 8.6861 5.6673 5.4740 7.6953 5.7732 3.5826 6.3051 1.5963 3.0428 4.9540 5.1682 2.8857 2.5476 2.1034 9.1304 4.6444 3.8756 7.2078 6.5214 5.5507 7.3904 9.9462 11.4179 8.7082 5.0994 3.9390 5.5268 4.1636 6.4139 8.8154 9.2118 7.0464 7.1592 4.1025 1.2301 14.9133 13.4327 5.2785 2.1149 2.0360 4.5571 1.3451 1.3827 1.3096 1.3095 1.4878 4.3247 1.4683 1.6754 2.0523 1.8449 1.1297 2.2618 1.5709 1.1315 1.1428 1.5907 2.9432 1.0496 1.0458 1.0555 2.2383 1.0539 2.1418 5.3138 6.0771 7.2894 1.0823 1.0268 1.0243 1.0953 1.0879 1.1067 1.0944 1.1088 1.1075 1.0990 1.1076 0.0024 0.0045 0.0178 0.0339 0.0335 0.0407 0.0834 0.0229 0.0471 0.0873 0.0924 0.0572 0.0548 0.0477 0.2473 0.1790 0.1597 0.3475 0.3781 0.3729 0.5148 0.7557 1.0242 0.8068 0.5750 0.5279 0.8890 0.6846 1.1289 1.8088 1.9101 1.7787 2.1739 1.2993 0.4344 5.4824 4.9667 2.1500 0.9808 0.9484 2.1394 0.7476 0.7833 0.7654 0.7699 0.9019 2.6346 0.9161 1.0792 1.3249 1.3947 0.9257 1.9584 1.5521 1.1374 1.1636 1.6579 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