Gaussian 09 GINC-KIMIK2033 CBGUSER 000290008 EM64L-G09RevD.01 12-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 171.58099999999996 0 1 AuxInfo=1/0/N:10,9,7,6,5,8,1,3,4,2/E:(8,9)/CRV:8.1,9.1/rA:19ClSO1O1CCCCCCHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s1s2s6;s5;s6s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17265.inp" -scrdir="/scratch/" chk=000290008.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 000290008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 5 6 6 6 6 7 7 8 9 9 9 10 10 8 3 4 5 8 7 9 11 7 8 10 12 13 14 15 10 16 17 18 19 1.7578 1.4409 1.4463 1.7952 1.8279 1.543 1.5426 1.0982 1.5571 1.5394 1.5541 1.1031 1.1031 1.1015 1.1114 1.5524 1.1033 1.1065 1.1015 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 9 7 7 7 8 8 10 5 5 5 6 6 13 1 1 1 2 2 6 5 5 5 10 10 16 6 6 6 9 9 18 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 8 5 8 8 7 9 11 9 11 11 8 10 12 10 12 12 6 13 14 13 14 14 2 6 15 6 15 15 10 16 17 16 17 17 9 18 19 18 19 19 119.6766 110.0661 110.3502 111.103 107.8761 94.9325 100.3803 106.3981 115.6934 102.7393 115.4291 114.4597 104.7677 102.0892 114.2679 109.0333 112.587 113.2613 97.1517 114.5672 112.5479 114.1087 112.379 106.1966 111.2759 110.5742 108.1562 102.1608 112.1396 112.5052 104.1866 110.7591 112.5445 111.1968 112.1116 106.1619 104.6847 112.5461 110.5406 111.9332 111.1643 106.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 5 5 5 2 2 2 9 9 9 11 11 11 2 2 2 7 7 7 11 11 11 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 8 8 8 12 12 12 5 5 5 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 9 11 7 9 11 7 9 11 1 6 15 1 6 15 1 6 15 6 13 14 6 13 14 6 13 14 10 16 17 10 16 17 10 16 17 5 13 14 5 13 14 5 13 14 1 2 15 1 2 15 1 2 15 9 18 19 9 18 19 9 18 19 6 18 19 6 18 19 6 18 19 79.6858 -173.6002 -45.2437 -145.4069 -38.6929 89.6636 -34.0883 72.6258 -159.0178 2.5183 -115.496 123.8137 -129.8953 112.0904 -8.5999 116.0536 -1.9607 -122.651 58.4687 -62.1957 176.3455 -51.1442 -171.8085 66.7327 -176.4214 62.9143 -58.5445 -72.0155 168.3372 49.674 33.0006 -86.6467 154.6901 158.9078 39.2605 -79.4027 -63.7192 57.2925 178.2724 49.9446 170.9563 -68.0638 172.6007 -66.3876 54.5923 -80.6321 37.8813 158.3174 170.7017 -70.7849 49.6512 44.1192 162.6326 -76.9313 -30.6774 -152.4729 89.1089 79.7884 -42.0071 -160.4253 -154.0161 84.1884 -34.2297 -1.1467 121.05 -120.5145 118.204 -119.5994 -1.1638 -123.1226 -0.926 117.5096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3741 NPrTT= 18001 LenC2= 3586 LenP2D= 12318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.70D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00845 0.01347 0.01745 0.02161 0.03238 0.03474 0.03740 0.04418 0.04703 0.05088 0.05187 0.05518 0.05593 0.05963 0.06126 0.06505 0.06726 0.06870 0.06988 0.07167 0.07289 0.08203 0.08596 0.09263 0.09486 0.09928 0.11137 0.12699 0.13563 0.15744 0.18014 0.20200 0.23449 0.24971 0.26377 0.26529 0.27473 0.27895 0.28924 0.32825 0.32972 0.33323 0.33338 0.33440 0.33477 0.33518 0.33603 0.34007 0.69064 0.98817 RFO step: Lambda=-6.61362634D-06. 1 2 3 0.00196604 0.00000423 0.00000000 0.00000570 0.00000426 0.00000426 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.47933 3.07946 3.09600 3.78212 3.86775 2.89901 2.89826 2.07582 2.95383 2.89149 2.96439 2.08286 2.08493 2.08689 2.07549 2.96820 2.08875 2.08590 2.08544 2.08537 2.12567 1.92755 1.95561 1.94224 1.87716 1.54994 1.73048 1.82343 1.83915 1.84545 2.08736 2.08549 1.86975 1.79271 1.98083 1.92420 1.92005 1.97057 1.72350 1.98953 1.92833 1.98356 1.93520 1.89917 1.92170 1.98862 1.90511 1.76182 1.81568 2.05415 1.81198 1.91060 1.94714 1.95033 1.96352 1.88039 1.83763 1.95487 1.90849 1.95030 1.93954 1.87375 1.38142 -2.99965 -0.78753 -2.48508 -0.58297 1.62916 -0.59319 1.30892 -2.76214 0.10653 -2.00050 2.14592 -2.27425 1.90191 -0.23486 2.05464 -0.05239 -2.18916 1.06836 -1.04081 3.09745 -0.81596 -2.92513 1.21313 3.05105 0.94188 -1.20305 -1.30546 2.89297 0.81333 0.51116 -1.57360 2.62995 2.92828 0.84352 -1.23612 -1.23463 0.87893 3.02475 0.79265 2.90621 -1.23115 2.92574 -1.24388 0.90194 -1.35943 0.69944 2.66044 2.98558 -1.23873 0.72227 0.80114 2.86001 -1.46217 -0.50083 -2.62398 1.58438 1.48699 -0.63617 -2.71099 -2.64084 1.51919 -0.55563 0.00445 2.13058 -2.06000 2.06188 -2.09519 -0.00258 -2.10334 0.02278 2.11539 -0.00026 -0.00054 -0.00004 0.00119 -0.00007 0.00010 0.00006 0.00002 0.00007 0.00038 0.00015 -0.00004 0.00006 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00005 -0.00001 0.00001 0.00011 -0.00004 -0.00005 0.00009 -0.00017 -0.00004 0.00002 -0.00003 0.00007 0.00001 -0.00003 -0.00003 -0.00003 0.00004 0.00011 -0.00006 -0.00002 -0.00004 0.00008 -0.00005 -0.00005 0.00004 0.00002 0.00011 0.00003 0.00010 0.00018 -0.00019 -0.00023 -0.00006 -0.00005 0.00005 0.00007 -0.00003 0.00002 0.00005 0.00000 -0.00003 -0.00007 0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00002 0.00009 0.00004 0.00004 0.00011 0.00006 0.00005 -0.00013 0.00011 -0.00001 -0.00019 0.00006 0.00009 -0.00009 0.00016 0.00000 0.00005 0.00000 -0.00002 0.00003 -0.00002 -0.00006 -0.00001 -0.00006 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 0.00006 0.00004 0.00002 -0.00011 -0.00006 -0.00005 -0.00002 0.00003 0.00004 -0.00003 0.00001 0.00003 -0.00011 0.00014 -0.00007 -0.00010 0.00015 -0.00006 -0.00011 0.00014 -0.00007 -0.00003 0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00006 0.00000 -0.00003 0.00002 0.00002 0.00003 -0.00004 -0.00005 -0.00003 0.00001 0.00001 0.00002 -0.00257 0.00142 0.00181 0.00482 0.00115 -0.00137 -0.00019 0.00002 0.00133 -0.00051 0.00017 -0.00003 0.00009 0.00004 -0.00027 0.00083 -0.00001 0.00014 0.00018 0.00002 0.00015 0.00070 0.00006 -0.00070 -0.00056 0.00036 -0.00114 -0.00084 -0.00249 0.00058 0.00093 0.00188 0.00103 -0.00014 -0.00076 0.00030 0.00076 -0.00115 0.00038 -0.00040 -0.00013 0.00042 0.00012 -0.00034 0.00099 0.00211 0.00074 -0.00095 -0.00216 -0.00115 -0.00015 0.00089 -0.00059 0.00060 -0.00051 -0.00019 0.00010 -0.00072 -0.00069 0.00003 0.00097 0.00030 0.00059 0.00061 0.00103 0.00082 0.00084 0.00126 0.00029 0.00031 0.00073 0.00090 -0.00147 0.00106 0.00115 -0.00121 0.00131 0.00182 -0.00054 0.00199 -0.00076 -0.00132 -0.00048 0.00038 -0.00017 0.00066 -0.00421 -0.00477 -0.00393 0.00152 0.00047 0.00050 0.00017 -0.00088 -0.00084 0.00428 0.00323 0.00326 -0.00160 -0.00165 -0.00169 -0.00090 -0.00095 -0.00100 -0.00280 -0.00285 -0.00290 -0.00111 0.00044 -0.00329 -0.00163 -0.00007 -0.00381 -0.00091 0.00064 -0.00309 0.00111 0.00142 0.00195 0.00234 0.00266 0.00319 0.00274 0.00305 0.00358 -0.00041 -0.00121 -0.00015 0.00085 0.00005 0.00111 0.00067 -0.00013 0.00093 -0.00109 -0.00067 -0.00014 0.00485 -0.00022 0.00088 -0.00042 0.00000 -0.00080 0.00100 0.00095 0.00000 0.00015 0.00006 0.00023 -0.00072 -0.00005 0.00007 -0.00002 -0.00008 0.00056 0.00044 -0.00015 -0.00034 0.00013 -0.00115 0.00005 -0.00108 -0.00111 0.00139 0.00035 -0.00003 -0.00100 0.00005 0.00005 0.00130 -0.00078 0.00042 -0.00051 0.00092 0.00047 -0.00089 -0.00061 0.00052 0.00205 0.00080 0.00149 0.00081 -0.00248 -0.00273 -0.00076 -0.00076 0.00076 0.00004 -0.00009 0.00074 0.00062 0.00047 0.00034 -0.00096 -0.00078 0.00031 0.00101 0.00223 0.00103 0.00193 0.00314 0.00194 0.00157 0.00278 0.00158 -0.00009 -0.00236 0.00127 -0.00085 -0.00313 0.00050 -0.00012 -0.00240 0.00123 0.00001 0.00096 -0.00076 0.00078 0.00174 0.00001 -0.00116 -0.00021 -0.00193 -0.00135 -0.00061 -0.00152 -0.00120 -0.00047 -0.00138 0.00093 0.00166 0.00076 -0.00193 -0.00155 -0.00199 -0.00085 -0.00047 -0.00091 -0.00029 0.00009 -0.00034 -0.00021 0.00308 -0.00055 -0.00037 0.00292 -0.00071 -0.00127 0.00202 -0.00161 -0.00066 -0.00015 -0.00106 -0.00124 -0.00074 -0.00164 -0.00097 -0.00047 -0.00137 0.00104 0.00146 0.00068 -0.00028 0.00014 -0.00064 0.00065 0.00107 0.00029 -0.00366 0.00075 0.00167 0.00967 0.00094 -0.00049 -0.00061 0.00002 0.00053 0.00049 0.00113 -0.00003 0.00024 0.00010 -0.00004 0.00011 -0.00006 0.00020 0.00016 -0.00007 0.00070 0.00114 -0.00008 -0.00104 -0.00043 -0.00079 -0.00108 -0.00192 -0.00359 0.00196 0.00126 0.00183 0.00004 -0.00009 -0.00071 0.00161 -0.00002 -0.00073 -0.00012 0.00052 0.00034 -0.00047 -0.00049 0.00018 0.00304 0.00291 0.00225 -0.00015 -0.00466 -0.00390 -0.00090 0.00013 0.00017 0.00064 -0.00060 0.00055 0.00073 -0.00026 -0.00036 -0.00093 0.00019 0.00061 0.00160 0.00284 0.00206 0.00274 0.00398 0.00320 0.00185 0.00309 0.00231 0.00081 -0.00383 0.00232 0.00030 -0.00434 0.00181 0.00170 -0.00293 0.00321 -0.00075 -0.00036 -0.00124 0.00117 0.00156 0.00068 -0.00538 -0.00498 -0.00586 0.00017 -0.00015 -0.00102 -0.00103 -0.00135 -0.00222 0.00521 0.00490 0.00403 -0.00353 -0.00320 -0.00368 -0.00175 -0.00142 -0.00190 -0.00309 -0.00276 -0.00324 -0.00133 0.00352 -0.00384 -0.00200 0.00285 -0.00451 -0.00218 0.00266 -0.00470 0.00045 0.00127 0.00089 0.00111 0.00193 0.00155 0.00176 0.00258 0.00221 0.00063 0.00025 0.00053 0.00057 0.00019 0.00047 0.00132 0.00094 0.00122 3.47567 3.08021 3.09767 3.79179 3.86869 2.89852 2.89765 2.07584 2.95436 2.89198 2.96551 2.08283 2.08517 2.08700 2.07546 2.96830 2.08869 2.08610 2.08560 2.08530 2.12637 1.92869 1.95553 1.94120 1.87672 1.54915 1.72940 1.82151 1.83556 1.84741 2.08862 2.08731 1.86978 1.79261 1.98012 1.92581 1.92004 1.96984 1.72338 1.99005 1.92867 1.98309 1.93471 1.89936 1.92474 1.99153 1.90735 1.76167 1.81101 2.05025 1.81108 1.91073 1.94731 1.95097 1.96291 1.88094 1.83835 1.95461 1.90814 1.94937 1.93973 1.87436 1.38302 -2.99681 -0.78547 -2.48233 -0.57899 1.63236 -0.59134 1.31201 -2.75983 0.10733 -2.00432 2.14824 -2.27395 1.89758 -0.23305 2.05634 -0.05532 -2.18595 1.06760 -1.04117 3.09621 -0.81480 -2.92357 1.21381 3.04567 0.93690 -1.20891 -1.30529 2.89282 0.81231 0.51012 -1.57495 2.62772 2.93349 0.84842 -1.23209 -1.23816 0.87573 3.02107 0.79090 2.90479 -1.23305 2.92265 -1.24664 0.89870 -1.36076 0.70295 2.65660 2.98359 -1.23589 0.71776 0.79896 2.86267 -1.46687 -0.50038 -2.62272 1.58527 1.48810 -0.63424 -2.70944 -2.63907 1.52177 -0.55342 0.00508 2.13083 -2.05947 2.06245 -2.09499 -0.00210 -2.10202 0.02372 2.11661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001193 0.000138 0.007212 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161138e-05 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 1 2 2 2 2 5 5 5 6 6 6 6 7 7 8 9 9 9 10 10 8 3 4 5 8 7 9 11 7 8 10 12 13 14 15 10 16 17 18 19 1.8412 1.6296 1.6383 2.0014 2.0467 1.5341 1.5337 1.0985 1.5631 1.5301 1.5687 1.1022 1.1033 1.1043 1.0983 1.5707 1.1053 1.1038 1.1036 1.1035 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 4 4 5 2 2 2 7 7 9 7 7 7 8 8 10 5 5 5 6 6 13 1 1 1 2 2 6 5 5 5 10 10 16 6 6 6 9 9 18 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 8 5 8 8 7 9 11 9 11 11 8 10 12 10 12 12 6 13 14 13 14 14 2 6 15 6 15 15 10 16 17 16 17 17 9 18 19 18 19 19 121.7917 110.4407 112.0483 111.2822 107.5531 88.8049 99.1492 104.4748 105.3757 105.7363 119.5968 119.4895 107.1286 102.7144 113.493 110.2486 110.0109 112.9055 98.7493 113.9917 110.485 113.6494 110.8786 108.8147 110.1054 113.9395 109.1547 100.9447 104.0306 117.6939 103.8191 109.4692 111.5629 111.746 112.5013 107.7384 105.2883 112.0057 109.3486 111.7438 111.1275 107.3577 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 5 5 5 2 2 2 9 9 9 11 11 11 2 2 2 7 7 7 11 11 11 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 8 8 8 12 12 12 5 5 5 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 9 11 7 9 11 7 9 11 1 6 15 1 6 15 1 6 15 6 13 14 6 13 14 6 13 14 10 16 17 10 16 17 10 16 17 5 13 14 5 13 14 5 13 14 1 2 15 1 2 15 1 2 15 9 18 19 9 18 19 9 18 19 6 18 19 6 18 19 6 18 79.1496 -171.8675 -45.122 -142.3845 -33.4016 93.3439 -33.9871 74.9958 -158.2587 6.1034 -114.6201 122.9519 -130.3048 108.9716 -13.4563 117.722 -3.0015 -125.4295 61.2124 -59.6339 177.471 -46.7513 -167.5976 69.5073 174.812 53.9657 -68.9294 -74.7972 165.755 46.6004 29.2872 -90.1606 150.6848 167.7778 48.33 -70.8246 -70.7391 50.359 173.3055 45.4156 166.5137 -70.5398 167.6327 -71.2692 51.6774 -77.8897 40.0747 152.4319 171.0613 -70.9742 41.383 45.9021 163.8665 -83.7763 -28.6953 -150.3432 90.7783 85.1983 -36.4496 -155.3281 -151.309 87.0431 -31.8354 0.255 122.073 -118.0294 118.1367 -120.0453 -0.1477 -120.5126 1.3053 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.58099999999996 AuxInfo=1/0/N:10,9,7,6,5,8,1,3,4,2/E:(8,9)/CRV:8.1,9.1/rA:19ClSO1O1CCCCCCHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s1s2s6;s5;s6s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.960256 0.000000 2.981424 1.440854 0.000000 3.992048 1.446289 2.496257 0.000000 3.914144 1.795197 2.659652 2.680320 0.000000 2.713226 2.626178 3.588856 3.529523 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2.484153 4.012692 3.918511 2.773872 4.541998 0.000000 5.187167 2.802021 4.119058 2.459350 2.216506 3.252450 3.378364 3.490728 1.106519 2.219807 2.744459 4.246219 4.307045 3.807408 3.637637 1.766707 0.000000 4.302101 3.373186 4.758649 3.339883 3.215812 2.222872 3.376704 2.663724 2.213727 1.101458 4.218228 2.769720 4.302234 3.817084 2.388213 2.953454 2.380401 0.000000 4.861682 4.133452 5.367145 4.522087 3.205575 2.198203 2.910984 3.461366 2.204611 1.102184 4.053544 2.451612 3.943831 2.814989 3.645249 2.349358 2.946649 1.760883 0.000000 1.4810327 1.0860009 0.8249108 -9.95278 -9.94962 -9.93423 -9.92549 -9.92512 -9.19824 -7.91369 -7.02411 -7.00984 -7.00956 -5.93381 -5.93042 -5.92801 -1.08777 -0.96621 -0.86296 -0.81153 -0.70863 -0.69938 -0.66896 -0.58037 -0.56306 -0.52608 -0.49046 -0.47927 -0.45833 -0.43707 -0.42083 -0.40396 -0.38993 -0.37177 -0.35749 -0.34388 -0.33897 -0.33389 -0.31741 -0.29369 -0.27873 -0.26981 -0.25647 -0.25265 -0.24133 -0.02599 0.00200 0.02648 0.03084 0.06264 0.07508 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71755 -88.30835 -18.74733 -18.74627 -9.98645 -9.95278 -9.94962 -9.93423 -9.92549 -9.92512 -9.19824 -7.91369 -7.02411 -7.00984 -7.00956 -5.93381 -5.93042 -5.92801 -1.08777 -0.96621 -0.86296 -0.81153 -0.70863 -0.69938 -0.66896 -0.58037 -0.56306 -0.52608 -0.49046 -0.47927 -0.45833 -0.43707 -0.42083 -0.40396 -0.38993 -0.37177 -0.35749 -0.34388 -0.33897 -0.33389 -0.31741 -0.29369 -0.27873 -0.26981 -0.25647 -0.25265 -0.24133 -0.02599 0.00200 0.02648 0.03084 0.06264 0.07508 0.08370 0.09228 0.09858 0.10483 0.10820 0.12663 0.14374 0.15238 0.17617 0.18438 0.18589 0.20979 0.23715 0.25191 0.25680 0.26397 0.28345 0.29452 0.30065 0.30727 0.32910 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1.06726 -0.63830 1.19949 0.58306 -0.21018 -0.27899 -0.83461 0.57245 -0.17339 -0.36690 -0.18520 1.82923 0.36300 2.02007 -1.18258 0.10880 -0.66200 1.15891 0.95515 -1.01167 0.22259 1.48796 2.72315 0.29100 0.17187 0.19295 1.29617 -0.49706 -0.95888 -0.03235 0.02188 -0.39132 0.02910 -0.02537 -0.09378 -0.03500 -0.32293 -0.07890 -0.03208 -0.09899 0.08211 0.03666 -0.07943 0.03194 0.04976 -0.00416 -0.06884 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22402 0.97429 1.01104 1.08974 0.91101 1.79170 1.79501 1.80159 0.22787 0.22774 0.22701 0.78701 0.82763 0.91339 0.68639 0.76426 0.88871 0.74092 1.22755 0.97493 1.00706 1.14429 0.39414 1.80061 1.80000 1.80030 0.20795 0.20859 0.20747 0.75800 0.74587 0.75890 0.35227 0.40414 0.28317 1.13254 0.85903 0.95665 1.03154 1.06065 1.22023 1.13086 0.32888 0.46004 0.39204 1.13252 0.85908 0.95290 1.03776 1.22614 1.11668 1.07284 0.46522 0.37819 0.35515 1.17426 0.81398 0.71975 0.67406 0.84108 0.91237 0.90588 0.00811 0.14361 0.20309 1.17435 0.81412 0.72323 0.55436 0.83423 0.92951 0.84622 -0.02210 0.29130 -0.01360 1.17427 0.81420 0.71913 0.64272 0.95199 0.82971 0.88530 0.34210 0.06194 0.08509 1.17433 0.81384 0.71163 0.85287 0.84365 0.82980 0.96027 0.08265 0.08892 0.36351 1.17426 0.81425 0.72039 0.63134 0.88099 0.90111 0.88753 0.14954 0.12989 0.14835 1.17428 0.81424 0.72172 0.63348 0.89111 0.85728 0.91737 0.18024 0.10667 0.17836 0.50678 0.16335 0.51268 0.19125 0.50854 0.19162 0.51182 0.23418 0.49944 0.13768 0.51277 0.24363 0.50646 0.21978 0.51444 0.25086 0.51497 0.23430 -5.7044 3.0368 0.7200 6.5023 -78.2938 -78.6000 -73.1308 3.3331 -3.1521 -3.8705 -1.6189 -1.9252 3.5441 3.3331 -3.1521 -3.8705 -65.3833 -10.2267 7.4761 -25.5734 -0.6855 -3.4662 -20.3367 0.5936 13.0422 2.0365 -939.5181 -744.1828 -326.2805 -47.3024 -8.8421 -54.8989 -8.3804 4.3040 -0.9562 -279.0706 -216.0447 -186.5359 13.0626 7.5196 -11.5304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.58099999999996 AuxInfo=1/0/N:10,9,7,6,5,8,1,3,4,2/E:(8,9)/CRV:8.1,9.1/rA:19ClSO1O1CCCCCCHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s1s2s6;s5;s6s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.189010 0.000000 3.303088 1.629578 0.000000 4.358434 1.638335 2.855301 0.000000 4.143725 2.001411 2.989852 3.011657 0.000000 2.831513 2.778398 3.889097 3.773472 2.350793 0.000000 3.391563 2.708410 3.417013 4.043892 1.534091 1.563102 0.000000 1.841181 2.046725 3.057561 2.982586 2.832642 1.530108 2.488638 0.000000 4.893741 2.809333 4.213288 3.102827 1.533694 2.495447 2.445787 3.210052 0.000000 4.224217 3.214877 4.679439 3.607590 2.443384 1.568687 2.446100 2.542331 1.570703 0.000000 4.907369 2.525500 3.059557 3.460867 1.098477 3.405086 2.285754 3.794447 2.284192 3.477331 0.000000 2.919681 3.792110 4.744084 4.792724 3.363620 1.102202 2.243150 2.170325 3.441247 2.240878 4.369392 0.000000 2.982824 2.863733 3.023299 4.426388 2.224208 2.245914 1.103296 2.703229 3.443146 3.449284 2.678127 2.713920 0.000000 4.300301 3.751143 4.433387 4.981520 2.181462 2.212067 1.104337 3.463375 2.763956 2.766421 2.709037 2.556172 1.795192 0.000000 2.433773 2.546632 3.704255 2.866659 3.573493 2.260430 3.465122 1.098304 3.579707 2.763739 4.553104 2.765012 3.792413 4.377580 0.000000 5.821219 3.811498 5.080286 4.103494 2.168866 3.246443 2.940887 4.213251 1.105318 2.230533 2.577359 4.030053 3.970162 2.847779 4.626472 0.000000 5.345759 2.833249 4.315449 2.523210 2.194305 3.269417 3.380176 3.582532 1.103810 2.238869 2.733900 4.262301 4.271286 3.834223 3.696304 1.784253 0.000000 4.406045 3.444541 5.013587 3.407423 3.223826 2.230686 3.390364 2.655866 2.229182 1.103567 4.247660 2.790039 4.292615 3.841992 2.413053 2.977595 2.402078 0.000000 4.965127 4.268860 5.665121 4.685883 3.188989 2.196730 2.939888 3.454275 2.221353 1.103528 4.127978 2.429789 3.978215 2.849215 3.682481 2.377978 2.983879 1.778278 0.000000 1.2818403 0.9826430 0.7347383 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= 134 134 134 134 134 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18001 LenC2= 3559 LenP2D= 12051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.08D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1241.27630491834 -1241.15119325550 0.125111662832 -1241.56922896242 -0.418035706914 -1241.64824711542 -0.079018153003 -1241.71336128776 -0.065114172337 -1241.71665604741 -0.003294759648 -1241.71806284998 -0.001406802570 -1241.71819628836 -0.000133438379 -1241.71819815835 -0.000001869999 -1241.71819928197 -0.000001123615 -1241.71842518233 -0.000225900365 -1241.71842534575 -0.000000163413 -1241.71842525047 0.000000095279 -1241.71842540643 -0.000000155966 -1241.71842540889 -0.000000002457 -1241.71842540901 -0.000000000123 -1241.71842540910 -0.000000000089 -1241.71842540912 -0.000000000015 -1241.71842541 18 1.239271036973e+03 -4.579550829627e+03 1.275976785857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24426556e+00 1.19475360e+00 2.83269305e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.035083845 0.025574793 0.009788014 -0.078983251 0.070006618 0.015114519 0.158170817 -0.012156686 0.121305425 -0.021594658 -0.127503211 -0.147590983 -0.054296950 0.011857037 0.027913446 -0.008825238 0.004778060 0.002224515 -0.001142405 0.007270328 0.006623195 -0.031682820 0.039803441 -0.031141008 -0.008359765 -0.010904546 -0.003045461 -0.005496041 0.005630068 -0.005675320 0.009240794 -0.003772970 -0.002926621 0.002973367 -0.002270895 -0.001853906 0.003003464 -0.001448791 -0.002029591 -0.002688388 -0.002053090 -0.002149439 -0.000597972 -0.007841690 0.008330970 0.001179056 0.000550960 0.003287571 0.002214290 0.001143980 0.002100151 0.001902046 0.000001209 -0.001816603 -0.000100193 0.001335388 0.001541124 0.158170817 0.041881167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1241.80352069164 -1241.80357260589 -0.000051914248 -1241.80356076562 0.000011840269 -1241.80357602693 -0.000015261304 -1241.80357685728 -0.000000830355 -1241.80357687228 -0.000000014996 -1241.80357693243 -0.000000060153 -1241.80357693895 -0.000000006523 -1241.80357693905 -0.000000000095 -1241.80357693906 -0.000000000010 -1241.80357693907 -0.000000000010 -1241.80357694 11 1.237630717613e+03 -4.487745772107e+03 1.231554836820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720674 -88.272816 -18.765477 -18.763948 -10.004080 -9.970067 -9.957538 -9.940674 -9.933176 -9.931525 -9.199287 -7.866178 -7.025251 -7.011477 -7.010841 -5.886607 -5.884255 -5.882267 -0.960044 -0.873962 -0.836782 -0.793435 -0.702520 -0.690172 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41.434136 191.561009 217.567012 137.017014 121.097710 29.119236 29.119571 15.956723 15.956332 15.958302 15.956637 15.958085 15.957311 21.398465 18.403815 20.479370 20.497708 20.498274 17.465236 17.471402 17.475894 2.581684 2.854692 1.613515 2.330833 1.777702 1.634146 2.106060 2.103657 1.442877 1.538346 1.226291 1.190998 1.331766 1.755729 1.797319 1.483732 2.398752 1.418697 1.341833 1.352669 1.332988 1.536118 1.268067 2.336463 2.321951 2.190794 2.304654 2.321592 2.134350 2.981953 2.775980 2.453588 2.560454 2.632066 1.279143 1.259374 1.255902 1.188591 1.263930 1.306941 1.209548 1.418117 1.520173 1.386559 1.484299 1.493111 1.447560 1.599778 1.614011 1.321555 1.239552 1.343851 1.464437 1.428928 1.656415 1.624324 1.675671 1.801469 2.518297 2.008139 2.889104 2.679354 2.173626 1.793835 1.734766 2.581432 2.115990 1.807121 2.697449 2.619594 2.659023 2.560870 2.561552 2.900749 3.020037 2.897889 2.738291 2.646652 2.822747 3.170581 2.721078 3.149136 2.975672 3.120333 3.215832 3.220112 3.170152 2.791506 2.948408 2.754015 2.886285 2.796961 2.816970 2.930522 2.907372 3.835456 4.362506 4.268733 13.823893 13.900083 13.891828 16.511384 16.531592 16.559707 29.684563 34.790360 57.419602 57.409770 57.410539 57.406888 57.368051 57.372683 105.855619 105.854728 495.295017 561.783254 1.237630717613D+03 PT552.200S 2018-04-12T20:52:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O C C C C C C H H H H H H H H H 0.107765 1.183855 -0.572463 -0.596490 -0.396188 -0.131629 -0.506442 -0.721465 -0.437658 -0.474750 0.329872 0.296064 0.299844 0.253994 0.362888 0.243605 0.273763 0.234696 0.250738 0.00000 -9.97007 -9.95754 -9.94067 -9.93318 -9.93153 -9.19929 -7.86618 -7.02525 -7.01148 -7.01084 -5.88661 -5.88426 -5.88227 -0.96004 -0.87396 -0.83678 -0.79343 -0.70252 -0.69017 -0.65965 -0.58267 -0.54541 -0.53230 -0.49314 -0.47501 -0.44318 -0.41632 -0.40858 -0.39748 -0.38757 -0.36763 -0.36211 -0.34892 -0.34086 -0.33461 -0.32514 -0.29134 -0.28075 -0.24581 -0.23826 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22400 0.97457 1.01124 1.09159 0.92022 1.79066 1.79482 1.80147 0.22823 0.22813 0.22734 0.76965 0.82021 0.90784 0.71367 0.79800 0.91389 0.74108 1.22730 0.97843 1.00550 1.13855 0.59412 1.79728 1.79710 1.79645 0.20923 0.21004 0.20877 0.70255 0.69141 0.69835 0.41611 0.47812 0.35089 1.13290 0.85887 0.98248 1.02109 0.98306 1.21379 1.05157 0.37264 0.50191 0.42008 1.13288 0.85891 0.97876 1.02282 1.21217 1.07366 0.96682 0.50533 0.42705 0.37918 1.17452 0.81392 0.72966 0.69703 0.76841 0.90603 0.87217 0.05013 0.13285 0.19254 1.17436 0.81414 0.72637 0.55694 0.83242 0.92775 0.84776 -0.02757 0.26769 -0.00288 1.17429 0.81420 0.72347 0.63828 0.95035 0.83480 0.87839 0.33368 0.05413 0.08258 1.17465 0.81379 0.72432 0.86179 0.80703 0.74126 0.93903 0.07718 0.13262 0.29082 1.17427 0.81426 0.72286 0.63034 0.88380 0.90093 0.88271 0.15999 0.13402 0.14618 1.17431 0.81425 0.72267 0.64522 0.88466 0.85081 0.91505 0.16204 0.10472 0.18127 0.50823 0.18116 0.51163 0.19589 0.50766 0.19359 0.50913 0.23885 0.50465 0.16101 0.51020 0.24046 0.50544 0.21150 0.51269 0.24841 0.51375 0.24387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O C C C C C C H H H H H H H H H 0.040628 0.958738 -0.538383 -0.557570 -0.337263 -0.116972 -0.484179 -0.562490 -0.449372 -0.455003 0.310611 0.292483 0.298755 0.252014 0.334335 0.249340 0.283052 0.238900 0.242377 0.00000 -2.45602715e+00 1.35579437e+00 3.37253922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2426 3.4461 0.8572 7.1819 -78.7298 -79.7412 -73.8148 3.6794 -3.2792 -4.0915 -1.3012 -2.3127 3.6138 3.6794 -3.2792 -4.0915 -74.9115 -7.3688 8.9071 -30.2512 1.3669 -3.3999 -22.7169 2.1397 14.4155 2.2608 -1017.9636 -856.4390 -358.4608 -43.5088 -12.0027 -53.7613 -13.2973 4.3745 -4.6351 -311.9731 -235.0709 -212.6317 13.8057 7.2919 -10.9523 0 -1241.8035769 3.929E-9 3.651E-4 -0.9673949,-1.7194051,2.6868,2.7355627,-2.4379994,-3.0419401 C01 [X(C6H9Cl1O2S1)] -2.4560271 1.3557944 0.3372539 @ -0.000200756 -0.000092890 -0.000152306 0.001483485 -0.000378655 -0.000493335 -0.000419431 0.000061089 -0.000347553 -0.000079630 0.000036868 0.000024305 -0.001362680 0.000332430 0.000538353 -0.000379399 0.000088941 -0.000161506 0.000076580 0.000033727 0.000175197 0.001133591 0.000354529 0.000656086 -0.000151205 -0.000210815 -0.000141177 -0.000163662 0.000039450 0.000009755 0.000106879 -0.000061303 -0.000038211 0.000076279 -0.000031807 -0.000045615 0.000075777 0.000036836 -0.000020003 -0.000045315 -0.000032032 -0.000028185 -0.000307248 -0.000212047 0.000045197 0.000056015 0.000025897 0.000056320 0.000018586 0.000028310 -0.000072235 0.000055184 -0.000040550 -0.000043222 0.000026951 0.000022022 0.000038135 171.58099999999996 AuxInfo=1/0/N:10,9,7,6,5,8,1,3,4,2/E:(8,9)/CRV:8.1,9.1/rA:19ClSO1O1CCCCCCHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s1s2s6;s5;s6s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000290008 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.58099999999996 0 1 AuxInfo=1/0/N:10,9,7,6,5,8,1,3,4,2/E:(8,9)/CRV:8.1,9.1/rA:19ClSO1O1CCCCCCHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s1s2s6;s5;s6s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17681.inp" -scrdir="/scratch/" chk=000290008-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 000290008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.001574 0.000388 0.026858 0.010429 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.767921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.7565994540 134 300 134 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.58099999999996 AuxInfo=1/0/N:10,9,7,6,5,8,1,3,4,2/E:(8,9)/CRV:8.1,9.1/rA:19ClSO1O1CCCCCCHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s1s2s6;s5;s6s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.189010 0.000000 3.303088 1.629578 0.000000 4.358435 1.638336 2.855301 0.000000 4.143726 2.001410 2.989852 3.011657 0.000000 2.831512 2.778398 3.889097 3.773472 2.350793 0.000000 3.391563 2.708410 3.417014 4.043892 1.534091 1.563102 0.000000 1.841181 2.046725 3.057561 2.982586 2.832641 1.530107 2.488637 0.000000 4.893742 2.809334 4.213289 3.102827 1.533695 2.495447 2.445787 3.210052 0.000000 4.224218 3.214877 4.679439 3.607590 2.443384 1.568687 2.446099 2.542331 1.570703 0.000000 4.907369 2.525499 3.059557 3.460867 1.098477 3.405086 2.285754 3.794447 2.284192 3.477331 0.000000 2.919681 3.792110 4.744084 4.792725 3.363620 1.102202 2.243150 2.170325 3.441247 2.240878 4.369392 0.000000 2.982825 2.863732 3.023299 4.426388 2.224208 2.245914 1.103296 2.703230 3.443147 3.449284 2.678126 2.713921 0.000000 4.300302 3.751143 4.433388 4.981521 2.181463 2.212067 1.104337 3.463375 2.763957 2.766421 2.709037 2.556172 1.795192 0.000000 2.433773 2.546632 3.704256 2.866660 3.573493 2.260429 3.465122 1.098304 3.579707 2.763738 4.553104 2.765012 3.792413 4.377580 0.000000 5.821219 3.811499 5.080287 4.103494 2.168867 3.246444 2.940887 4.213251 1.105317 2.230532 2.577359 4.030053 3.970162 2.847779 4.626471 0.000000 5.345760 2.833249 4.315449 2.523209 2.194305 3.269417 3.380176 3.582531 1.103810 2.238869 2.733900 4.262301 4.271286 3.834224 3.696303 1.784253 0.000000 4.406046 3.444542 5.013587 3.407423 3.223826 2.230686 3.390364 2.655866 2.229182 1.103568 4.247660 2.790040 4.292616 3.841993 2.413053 2.977595 2.402078 0.000000 4.965127 4.268860 5.665121 4.685883 3.188990 2.196731 2.939888 3.454275 2.221353 1.103528 4.127978 2.429790 3.978215 2.849216 3.682480 2.377977 2.983879 1.778278 0.000000 C6H9ClO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.58099999999996 AuxInfo=1/0/N:10,9,7,6,5,8,1,3,4,2/E:(8,9)/CRV:8.1,9.1/rA:19ClSO1O1CCCCCCHHHHHHHHH/rB:;s2;s2;s2;;s5s6;s1s2s6;s5;s6s9;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.2818403 0.9826429 0.7347382 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= 3741 NPrTT= 18001 LenC2= 3559 LenP2D= 12051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.08D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1241.32465454927 -1240.32132815785 1.003326391420 -1241.18991999841 -0.868591840567 -1241.41161147661 -0.221691478190 -1241.73414188508 -0.322530408472 -1241.71636872339 0.017773161683 -1241.79576375525 -0.079395031860 -1241.80238095368 -0.006617198429 -1241.80303564556 -0.000654691878 -1241.80305845070 -0.000022805143 -1241.80306150979 -0.000003059083 -1241.80356897752 -0.000507467733 -1241.80356934639 -0.000000368875 -1241.80356913811 0.000000208280 -1241.80356953543 -0.000000397316 -1241.80356956506 -0.000000029627 -1241.80356956810 -0.000000003047 -1241.80356956954 -0.000000001440 -1241.80356956966 -0.000000000111 -1241.80356956964 0.000000000015 -1241.80356957 20 1.237630737967e+03 -4.487745875074e+03 1.231554968084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146398. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.82D-15 1.67D-09 XBig12= 2.14D+02 7.61D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.82D-15 1.67D-09 XBig12= 1.19D+02 3.36D+00. 57 vectors produced by pass 2 Test12= 6.82D-15 1.67D-09 XBig12= 9.47D-01 1.48D-01. 57 vectors produced by pass 3 Test12= 6.82D-15 1.67D-09 XBig12= 8.25D-04 4.14D-03. 41 vectors produced by pass 4 Test12= 6.82D-15 1.67D-09 XBig12= 1.43D-07 4.78D-05. 6 vectors produced by pass 5 Test12= 6.82D-15 1.67D-09 XBig12= 1.33D-11 5.06D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.67D-09 XBig12= 2.12D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 277 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.463 -0.858 99.653 -4.836 -1.154 86.361 229.828 -1.242 214.279 -38.117 -7.889 201.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.300S 2018-04-12T20:55:14.000+02:00 -100.72067 -88.27282 -18.76547 -18.76395 -10.00407 -9.97006 -9.95753 -9.94067 -9.93318 -9.93153 -9.19928 -7.86618 -7.02525 -7.01148 -7.01084 -5.88661 -5.88426 -5.88227 -0.96004 -0.87396 -0.83677 -0.79343 -0.70252 -0.69017 -0.65965 -0.58267 -0.54540 -0.53230 -0.49314 -0.47500 -0.44317 -0.41632 -0.40858 -0.39748 -0.38757 -0.36762 -0.36211 -0.34892 -0.34087 -0.33461 -0.32514 -0.29133 -0.28075 -0.24581 -0.23826 -0.23578 -0.22626 -0.09178 -0.05708 -0.04983 -0.01814 0.02519 0.06465 0.07301 0.08318 0.08855 0.09711 0.10371 0.10521 0.13481 0.14452 0.16312 0.17515 0.17996 0.19757 0.22444 0.24559 0.25387 0.26954 0.27461 0.28729 0.29487 0.30179 0.32337 0.33498 0.37322 0.38771 0.39583 0.40278 0.40889 0.42792 0.44020 0.46854 0.49003 0.50477 0.53899 0.56106 0.60889 0.61944 0.64652 0.67520 0.69443 0.71956 0.75302 0.76195 0.79348 0.80583 0.84295 0.88565 0.90498 0.93011 0.94752 0.99099 0.99361 1.03822 1.06235 1.06682 1.12264 1.14844 1.18266 1.19258 1.25301 1.28910 1.37171 1.43771 1.52445 5.10498 5.11620 5.15680 5.88144 5.88298 5.89898 7.33364 8.68504 22.41829 22.49941 22.57224 22.59496 22.61249 22.63483 41.42642 41.43414 191.56101 217.56702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O C C C C C C H H H H H H H H H 0.040648 0.958701 -0.538382 -0.557513 -0.337421 -0.117135 -0.483814 -0.562462 -0.449339 -0.455149 0.310628 0.292530 0.298693 0.251939 0.334324 0.249326 0.283068 0.238942 0.242415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl S O O C C C C C C 0.040648 0.958701 -0.538382 -0.557513 -0.026792 0.175395 0.066818 -0.228138 0.083055 0.026207 0.00000 1.45848480e+00 -2.39800276e+00 3.25645218e-01 1.13462501e+02 -8.58393185e-01 9.96534494e+01 -4.83611566e+00 -1.15378096e+00 8.63607194e+01 -12.6088 -0.0028 0.0022 0.0024 2.9046 12.4889 71.8810 132.4767 162.7230 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 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 71.7404 132.4739 162.7206 184.9281 205.8569 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