Gaussian 09 GINC-KIMIK2070 CBGUSER 000184597 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.62919999999986 0 1 AuxInfo=1/0/N:10,9,15,12,14,13,11,16,1,6,8,5,7,3,4,2/E:(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:25ClSO1O1NNNN2CCC3CC3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;;s5;s6s9;s5s6;s5;s2s12;s7s11;s8s13;s1s2s8;s9;s9;s10;s10;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17137.inp" -scrdir="/scratch/" chk=000184597.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 000184597 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 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 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 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 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 12 12 12 13 14 15 16 13 16 7 7 9 11 12 10 11 23 14 15 16 10 17 18 19 20 14 13 21 22 15 24 25 1.6809 1.7398 1.7772 1.2423 1.2212 1.5075 1.4311 1.4851 1.4863 1.3772 1.0295 1.4152 1.4062 1.3179 1.5492 1.1108 1.1088 1.1114 1.1109 1.3845 1.4839 1.1203 1.1215 1.3712 1.0895 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 11 10 10 11 3 3 4 15 5 5 5 10 10 17 6 6 6 9 9 19 5 5 6 5 5 5 13 13 21 2 2 12 7 7 11 8 8 13 1 1 2 2 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 11 12 12 11 23 23 4 14 14 16 10 17 18 17 18 18 9 19 20 19 20 20 6 14 14 13 21 22 21 22 22 12 15 15 11 24 24 13 25 25 2 8 8 89.6362 108.4539 116.7248 119.0867 112.2932 123.8518 123.0549 122.8459 118.177 118.977 111.3695 105.2506 107.3696 112.5215 111.9339 111.7434 107.9821 103.5741 109.9451 110.9961 112.5297 111.9648 107.8305 109.9232 124.4579 125.5503 114.3567 106.9698 108.0717 110.6163 111.0122 105.3401 121.1687 109.9732 128.8581 122.9445 115.7229 121.2936 115.6079 117.2421 127.1483 121.4041 125.1829 113.4128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 11 11 11 12 12 12 9 9 12 12 9 9 9 11 11 11 11 11 11 23 23 23 10 10 23 23 3 3 4 4 16 16 15 15 5 5 5 17 17 17 18 18 18 5 5 6 6 5 5 21 21 22 22 2 2 12 12 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 15 15 15 15 12 15 1 8 10 17 18 10 17 18 6 14 6 14 13 21 22 13 21 22 9 19 20 9 19 20 5 14 5 14 11 24 11 24 13 25 1 2 6 19 20 6 19 20 6 19 20 7 24 7 24 2 15 2 15 2 15 8 25 8 25 -179.7006 0.2173 179.7271 -0.1601 -7.2616 -126.6647 114.6578 -145.1461 95.4508 -23.2267 5.7239 -177.1477 142.4544 -40.4173 61.3552 -61.4818 -174.4684 -71.9302 165.2329 52.2462 -2.903 -123.3632 117.416 -172.9131 66.6267 -52.5941 -1.667 -178.7567 168.4354 -8.6543 0.5104 -177.2393 -179.4089 2.8414 0.1221 -179.4382 -179.827 0.0552 6.0113 124.7016 -113.6471 122.3301 -118.9796 2.6717 -116.4112 2.279 123.9304 -174.129 3.4985 2.5522 -179.8203 71.4091 -108.4919 -167.7529 12.3462 -51.1833 128.9157 -0.2402 179.2694 179.6696 -0.8208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 141 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6641 LenP2D= 21595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.64D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00299 0.00599 0.00888 0.00977 0.01221 0.01483 0.01520 0.01831 0.01894 0.02030 0.02199 0.02594 0.03669 0.04309 0.04431 0.04753 0.05031 0.05582 0.05949 0.06461 0.07875 0.07949 0.08048 0.10091 0.10329 0.10367 0.13388 0.14618 0.15331 0.15984 0.21353 0.21764 0.22132 0.22657 0.23209 0.23531 0.23892 0.24834 0.24992 0.25179 0.25733 0.26426 0.27040 0.28556 0.30005 0.31383 0.31540 0.32443 0.32471 0.32506 0.32633 0.32726 0.33152 0.34461 0.34895 0.34903 0.35145 0.38009 0.40813 0.42887 0.43300 0.45526 0.47290 0.48757 0.58740 0.75104 0.78597 0.90655 RFO step: Lambda=-1.75199410D-07. 1 2 0.00107303 0.00000054 0.00000221 0.00000218 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 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 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 3.36456 3.43667 3.46136 2.51264 2.45667 2.81406 2.63656 2.77390 2.78697 2.58806 1.95161 2.66498 2.65035 2.47612 2.94230 2.08509 2.09550 2.08330 2.09323 2.65219 2.86021 2.09109 2.08660 2.62076 2.05367 2.06267 1.50796 1.91549 2.11327 2.17700 1.95483 2.26727 2.04031 2.12466 2.09196 2.06656 1.93510 1.78846 1.93331 1.93040 1.96265 1.94890 1.89876 1.77875 1.94601 1.93809 1.95864 1.94446 1.89676 1.89927 2.19093 2.19293 2.00085 1.88964 1.89273 1.87563 1.94358 1.85513 2.13620 1.91576 2.23120 2.12599 1.99798 2.15914 2.04187 2.06712 2.17418 2.08777 2.17130 2.02410 -3.13280 0.00097 3.13276 -0.00118 -0.35277 -2.44972 1.72675 -3.10005 1.08619 -1.02053 0.18168 -2.97095 2.91136 -0.24127 1.14067 -0.95274 -2.95865 -1.54535 2.64443 0.63852 -0.29813 -2.39083 1.77435 3.07157 0.97887 -1.13913 0.08720 -3.04334 3.03302 -0.09752 -0.01378 3.14127 3.12897 0.00083 -0.00019 -3.13525 -3.13251 0.00101 0.37341 2.45720 -1.69454 2.44986 -1.74953 0.38191 -1.69309 0.39071 2.52215 -3.06502 0.06184 0.06371 -3.09261 1.16136 -1.97091 -3.02065 0.13027 -0.99557 2.15534 -0.00069 3.13393 3.13254 -0.01603 -0.00002 0.00000 -0.00004 -0.00009 -0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00012 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00004 -0.00010 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00005 -0.00009 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00011 0.00011 0.00000 -0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00012 -0.00005 -0.00005 -0.00006 -0.00013 -0.00004 0.00001 0.00003 0.00009 -0.00019 0.00004 -0.00007 0.00007 0.00004 0.00001 0.00004 -0.00002 0.00005 0.00001 0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00012 0.00011 -0.00006 0.00007 0.00004 0.00007 -0.00009 0.00002 0.00002 -0.00008 0.00004 0.00012 0.00002 -0.00001 -0.00010 -0.00007 0.00005 0.00007 -0.00005 0.00011 -0.00010 0.00001 0.00016 -0.00017 0.00009 -0.00013 0.00012 -0.00003 0.00004 -0.00011 -0.00002 -0.00001 0.00003 -0.00010 0.00017 -0.00007 -0.00004 -0.00006 0.00009 -0.00008 0.00007 0.00000 -0.00021 -0.00046 0.00025 0.00038 -0.00048 -0.00049 -0.00048 -0.00054 -0.00054 -0.00053 0.00033 0.00045 0.00033 0.00044 0.00027 0.00034 0.00048 0.00024 0.00031 0.00045 -0.00027 -0.00019 -0.00015 -0.00064 -0.00056 -0.00052 -0.00001 -0.00013 0.00030 0.00019 0.00002 0.00014 -0.00013 -0.00001 -0.00021 0.00015 -0.00004 -0.00018 0.00043 0.00042 0.00034 0.00045 0.00044 0.00036 0.00033 0.00032 0.00024 -0.00014 -0.00027 -0.00001 -0.00014 -0.00005 0.00025 -0.00018 0.00012 -0.00031 -0.00001 0.00049 0.00011 0.00023 -0.00016 0.00000 0.00005 -0.00009 -0.00011 0.00002 0.00002 -0.00003 0.00016 0.00001 -0.00002 -0.00006 -0.00013 0.00005 -0.00004 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00009 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00004 -0.00005 -0.00013 -0.00010 0.00000 0.00025 -0.00005 -0.00005 -0.00009 0.00014 -0.00003 0.00013 0.00008 -0.00023 0.00014 -0.00018 0.00005 0.00001 0.00004 -0.00009 0.00003 0.00000 0.00001 0.00012 -0.00002 -0.00010 0.00012 -0.00005 -0.00004 0.00007 -0.00005 -0.00006 0.00006 0.00002 -0.00008 -0.00007 0.00039 -0.00033 -0.00004 -0.00011 0.00015 -0.00014 0.00005 0.00009 0.00014 0.00052 0.00008 -0.00011 0.00047 0.00019 0.00023 0.00116 0.00088 0.00092 -0.00034 -0.00038 -0.00106 -0.00111 0.00059 0.00046 0.00059 0.00137 0.00125 0.00137 0.00026 0.00021 0.00023 -0.00082 -0.00088 -0.00086 0.00003 0.00008 0.00100 0.00105 0.00012 0.00128 0.00043 0.00159 0.00079 0.00022 -0.00053 -0.00033 -0.00041 -0.00035 -0.00030 -0.00017 -0.00011 -0.00006 -0.00013 -0.00007 -0.00003 0.00073 -0.00053 0.00067 -0.00059 0.00004 -0.00041 0.00010 -0.00035 0.00004 -0.00041 -0.00086 -0.00025 -0.00046 0.00015 -0.00007 0.00003 -0.00021 -0.00015 -0.00003 -0.00004 -0.00016 0.00012 0.00002 0.00001 0.00003 -0.00032 0.00009 -0.00010 0.00010 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00008 0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00006 -0.00023 0.00003 -0.00006 0.00032 0.00000 0.00002 -0.00018 0.00016 -0.00002 0.00005 0.00012 -0.00010 0.00016 -0.00018 -0.00005 -0.00007 0.00008 -0.00002 -0.00002 0.00011 -0.00008 0.00012 0.00014 -0.00026 0.00021 -0.00018 0.00008 0.00004 -0.00001 -0.00018 0.00005 0.00001 -0.00006 -0.00017 0.00056 -0.00041 -0.00007 -0.00017 0.00024 -0.00022 0.00012 0.00010 -0.00007 0.00006 0.00033 0.00027 -0.00001 -0.00029 -0.00024 0.00062 0.00033 0.00038 0.00000 0.00006 -0.00073 -0.00066 0.00086 0.00080 0.00106 0.00162 0.00156 0.00182 -0.00001 0.00001 0.00008 -0.00146 -0.00144 -0.00137 0.00002 -0.00005 0.00131 0.00124 0.00015 0.00142 0.00030 0.00157 0.00058 0.00037 -0.00058 -0.00052 0.00003 0.00007 0.00004 0.00028 0.00033 0.00029 0.00020 0.00025 0.00021 0.00058 -0.00080 0.00066 -0.00073 -0.00001 -0.00016 -0.00008 -0.00023 -0.00027 -0.00042 -0.00037 -0.00014 -0.00023 0.00000 3.36449 3.43670 3.46116 2.51249 2.45664 2.81402 2.63640 2.77402 2.78699 2.58807 1.95165 2.66466 2.65044 2.47602 2.94240 2.08511 2.09550 2.08334 2.09322 2.65220 2.86013 2.09111 2.08664 2.62075 2.05371 2.06266 1.50794 1.91543 2.11304 2.17703 1.95478 2.26759 2.04031 2.12467 2.09179 2.06672 1.93508 1.78852 1.93343 1.93030 1.96282 1.94872 1.89871 1.77868 1.94609 1.93806 1.95862 1.94457 1.89668 1.89939 2.19107 2.19267 2.00106 1.88946 1.89281 1.87568 1.94357 1.85496 2.13624 1.91577 2.23114 2.12582 1.99853 2.15873 2.04179 2.06695 2.17442 2.08755 2.17142 2.02419 -3.13288 0.00102 3.13309 -0.00090 -0.35278 -2.45001 1.72650 -3.09943 1.08653 -1.02014 0.18168 -2.97088 2.91063 -0.24193 1.14153 -0.95194 -2.95759 -1.54373 2.64599 0.64034 -0.29814 -2.39081 1.77443 3.07011 0.97743 -1.14051 0.08721 -3.04339 3.03433 -0.09627 -0.01364 -3.14049 3.12926 0.00240 0.00039 -3.13488 -3.13309 0.00050 0.37343 2.45728 -1.69450 2.45014 -1.74920 0.38220 -1.69289 0.39096 2.52236 -3.06444 0.06104 0.06437 -3.09333 1.16135 -1.97108 -3.02073 0.13003 -0.99584 2.15492 -0.00106 3.13378 3.13231 -0.01603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000027 0.004192 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.958039e-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 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 12 12 12 13 14 15 16 13 16 7 7 9 11 12 10 11 23 14 15 16 10 17 18 19 20 14 13 21 22 15 24 25 1.7804 1.8186 1.8317 1.3296 1.3 1.4891 1.3952 1.4679 1.4748 1.3695 1.0327 1.4102 1.4025 1.3103 1.557 1.1034 1.1089 1.1024 1.1077 1.4035 1.5136 1.1066 1.1042 1.3868 1.0868 1.0915 -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 = -0.0001|-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 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 13 9 9 11 10 10 11 3 3 4 15 5 5 5 10 10 17 6 6 6 9 9 19 5 5 6 5 5 5 13 13 21 2 2 12 7 7 11 8 8 13 1 1 2 2 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 11 12 12 11 23 23 4 14 14 16 10 17 18 17 18 18 9 19 20 19 20 20 6 14 14 13 21 22 21 22 22 12 15 15 11 24 24 13 25 25 2 8 8 86.3995 109.7495 121.0814 124.733 112.0036 129.905 116.9013 121.7338 119.8607 118.4054 110.8728 102.4714 110.7705 110.6036 112.4518 111.6636 108.791 101.915 111.4981 111.0441 112.2216 111.4091 108.6766 108.82 125.5309 125.6457 114.6403 108.2685 108.4454 107.4657 111.3588 106.2914 122.395 109.765 127.8383 121.8101 114.4756 123.7095 116.9905 118.4371 124.5713 119.6202 124.4061 115.9721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 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 16 16 13 13 11 11 11 12 12 12 9 9 12 12 9 9 9 11 11 11 11 11 11 23 23 23 10 10 23 23 3 3 4 4 16 16 15 15 5 5 5 17 17 17 18 18 18 5 5 6 6 5 5 21 21 22 22 2 2 12 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 16 16 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 15 15 15 12 15 1 8 10 17 18 10 17 18 6 14 6 14 13 21 22 13 21 22 9 19 20 9 19 20 5 14 5 14 11 24 11 24 13 25 1 2 6 19 20 6 19 20 6 19 20 7 24 7 24 2 15 2 15 2 15 8 25 8 -179.4965 0.0553 179.4939 -0.0674 -20.2123 -140.3585 98.9353 -177.6195 62.2343 -58.4718 10.4098 -170.2228 166.8089 -13.8237 65.3555 -54.5879 -169.518 -88.5419 151.5147 36.5845 -17.0817 -136.9843 101.6629 175.988 56.0853 -65.2674 4.996 -174.3706 173.7793 -5.5872 -0.7898 -180.0187 179.2765 0.0477 -0.011 -179.6367 -179.4796 0.0581 21.3947 140.7874 -97.09 140.3664 -100.2409 21.8816 -97.0068 22.3858 144.5084 -175.6129 3.5434 3.6503 -177.1934 66.541 -112.9249 -173.0703 7.4637 -57.0421 123.4919 -0.0395 179.5608 179.4813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.62919999999986 AuxInfo=1/0/N:10,9,15,12,14,13,11,16,1,6,8,5,7,3,4,2/E:(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:25ClSO1O1NNNN2CCC3CC3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;;s5;s6s9;s5s6;s5;s2s12;s7s11;s8s13;s1s2s8;s9;s9;s10;s10;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016106 0.000000 7.224444 4.888827 0.000000 7.355664 4.898671 2.163378 0.000000 6.203956 3.426865 4.183060 4.763641 0.000000 6.508221 4.094181 2.624108 4.173359 2.299595 0.000000 6.909407 4.338317 1.242268 1.221200 3.791548 2.956130 0.000000 2.667440 2.599340 7.208516 7.457832 4.660097 5.715709 6.791649 0.000000 6.451071 4.129742 4.877991 5.932821 1.507534 2.385331 4.825852 4.737281 0.000000 6.748761 4.598519 4.084859 5.628839 2.429235 1.486300 4.420150 5.549411 1.549162 0.000000 6.181951 3.381166 2.755605 3.548269 1.431109 1.377243 2.459876 5.233391 2.384655 2.378850 0.000000 5.555989 2.810919 5.112608 5.189610 1.485130 3.592019 4.453060 3.787031 2.547930 3.730767 2.513986 0.000000 4.130062 1.739847 5.503650 5.642084 2.495026 4.018548 4.929905 2.350427 3.097766 4.099320 3.184717 1.483860 0.000000 6.351543 3.483848 2.281772 2.273501 2.491413 2.455814 1.415240 5.769920 3.722128 3.714617 1.384523 3.058481 3.699604 0.000000 3.877397 2.556760 6.735276 6.979467 3.553671 5.027777 6.249775 1.406249 3.697878 4.784551 4.401934 2.575862 1.371192 5.047751 0.000000 1.680906 1.777164 6.461127 6.620651 4.689481 5.381217 6.047721 1.317923 4.978701 5.522433 4.902749 3.938986 2.479135 5.219722 2.250576 0.000000 7.447272 5.111556 5.613573 6.627596 2.122847 3.176667 5.547753 5.521543 1.110836 2.217987 3.152722 3.071792 3.874486 4.423754 4.355971 5.918966 0.000000 5.793617 3.854806 5.592038 6.590699 2.186921 3.130854 5.516325 3.895527 1.108804 2.214048 3.121138 2.659354 2.717088 4.388544 2.934662 4.321159 1.795522 0.000000 6.330279 4.638377 4.539748 6.199726 3.239359 2.138033 4.998124 5.321746 2.225855 1.111373 3.143473 4.323638 4.326971 4.410225 4.797923 5.274856 2.975295 2.386108 0.000000 7.848462 5.686080 4.502701 6.168972 3.155048 2.150911 4.964583 6.591667 2.218429 1.110906 3.115969 4.551625 5.103120 4.379461 5.762378 6.623161 2.380103 2.991564 1.795927 0.000000 6.253330 3.753477 6.089838 6.170607 2.105236 4.377021 5.446276 4.123375 2.789978 4.224606 3.404882 1.120340 2.151211 4.033568 2.748122 4.582285 2.939418 2.806902 4.847798 4.899058 0.000000 5.895969 3.020388 4.995912 4.622147 2.120538 4.034147 4.110345 4.424690 3.480305 4.495145 2.731756 1.121488 2.157077 2.745898 3.344024 4.380673 3.941881 3.745288 5.170795 5.267126 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74740 -88.15199 -18.75992 -18.75888 -14.19236 -14.06033 -14.04503 -14.03353 -10.02154 -10.01382 -9.98493 -9.97134 -9.96975 -9.96677 -9.96357 -9.93007 -9.22841 -7.75588 -7.05425 -7.04008 -7.03916 -5.77746 -5.77243 -5.76741 -1.13539 -0.96252 -0.94286 -0.93622 -0.85203 -0.84076 -0.78286 -0.76510 -0.71974 -0.70660 -0.66755 -0.60998 -0.58982 -0.56619 -0.54179 -0.53528 -0.48559 -0.48472 -0.47207 -0.46834 -0.46197 -0.45432 -0.43407 -0.42849 -0.42560 -0.41782 -0.40922 -0.38981 -0.38435 -0.37808 -0.36614 -0.35116 -0.33914 -0.32976 -0.30695 -0.28094 -0.25326 -0.24275 -0.24204 -0.23403 -0.22402 -0.21158 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4.008483 4.086925 4.459054 3.469636 4.452514 2.703061 1.104183 2.174268 2.719789 3.339662 4.460518 3.809575 3.882746 5.359396 4.915971 1.768953 0.000000 7.941815 5.254523 1.872860 3.878022 3.200062 1.032749 2.608297 7.185372 3.376698 2.279429 2.054779 4.540337 5.248399 2.665656 6.413816 6.775867 4.249225 3.907967 2.689118 2.727219 5.278515 4.746402 0.000000 6.480698 3.426993 3.309397 2.483727 2.827602 3.454320 2.107074 5.693903 4.240799 4.554308 2.200853 2.849496 3.531231 1.086758 4.905362 5.198582 4.955785 4.676783 5.383999 5.088863 3.796388 2.181534 3.747085 0.000000 4.872326 3.699182 7.887149 7.966914 3.949774 5.969559 7.217456 2.148582 4.052316 5.591279 5.182655 2.949666 2.198332 5.848163 1.091517 3.237028 3.961609 3.642857 6.037443 6.201163 2.608081 3.735669 6.948793 5.581093 0.000000 0.6521089 0.2304039 0.1936310 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= 180 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6540 LenP2D= 21188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.75D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 178 179 179 179 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1536.31328078784 -1536.09935244189 0.213928345946 -1536.53612060507 -0.436768163182 -1536.48295289780 0.053167707275 -1536.61711271889 -0.134159821097 -1536.65999167093 -0.042878952033 -1536.66926120251 -0.009269531580 -1536.67129999180 -0.002038789296 -1536.67146530625 -0.000165314445 -1536.67147579999 -0.000010493746 -1536.67147774472 -0.000001944722 -1536.67159842010 -0.000120675385 -1536.67159860542 -0.000000185317 -1536.67159831287 0.000000292543 -1536.67159878627 -0.000000473393 -1536.67159885978 -0.000000073516 -1536.67159886259 -0.000000002807 -1536.67159886260 -0.000000000013 -1536.67159886270 -0.000000000095 -1536.67159886269 0.000000000006 -1536.67159886 20 1.532258414919e+03 -6.298474251980e+03 1.891908428798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29431536e-01 -2.91271155e+00 2.87835411e-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 17 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.027038146 0.031132223 0.027319709 0.015158511 0.044282053 -0.000383455 0.052721964 0.001418746 0.080688784 -0.010473009 0.079121420 -0.065320454 0.000789343 0.014729437 0.017461395 -0.000652970 -0.016353271 0.001681903 -0.034578812 -0.067625696 -0.009092179 -0.004559634 -0.008950248 0.001476083 0.003358926 -0.007997958 -0.008871427 0.004568099 0.005687274 0.005937239 0.008383966 -0.010115200 0.007824165 0.011651186 -0.006895037 -0.025501401 0.003398858 -0.015219458 -0.008354607 -0.012403508 -0.007413597 -0.015142330 -0.018224498 -0.004830625 0.012225271 0.015118559 -0.040195596 -0.021419669 -0.001775463 0.002026980 0.004081403 -0.000025875 0.003644080 -0.002334636 0.001079556 -0.001475582 -0.003432762 -0.002788671 0.001528224 -0.001119710 -0.001281585 0.008323449 0.004944525 0.000471732 -0.006917220 0.007436187 -0.006797860 0.001619416 -0.008311903 0.002276283 0.002578346 0.000372828 0.001623045 -0.002102159 -0.002164958 0.080688784 0.022088513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1536.70159901862 -1536.70163307926 -0.000034060642 -1536.70162997005 0.000003109210 -1536.70163344199 -0.000003471940 -1536.70163365462 -0.000000212629 -1536.70163371215 -0.000000057525 -1536.70163372179 -0.000000009644 -1536.70163372211 -0.000000000322 -1536.70163372212 -0.000000000010 -1536.70163372213 -0.000000000012 -1536.70163372 10 1.531447996242e+03 -6.216800302853e+03 1.851566129543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.743884 -88.159548 -18.759967 -18.759141 -14.177936 -14.067738 -14.045545 -14.044040 -10.033717 -10.020377 -9.993312 -9.979043 -9.977306 -9.975419 -9.972917 -9.940530 -9.222588 -7.760384 -7.049051 -7.034429 -7.033650 -5.782134 -5.777948 -5.771842 -1.063127 -0.957968 -0.934408 -0.905691 -0.856976 -0.816931 -0.776864 -0.766805 -0.723492 -0.710654 -0.675741 -0.618567 -0.592365 -0.573512 -0.539056 -0.535120 -0.492498 -0.487517 -0.471504 -0.469354 -0.454661 -0.438427 -0.432407 -0.432092 -0.424082 -0.414314 -0.406630 -0.399125 -0.383327 -0.380860 -0.373660 -0.356468 -0.347718 -0.322023 -0.302616 -0.284601 -0.265419 -0.247311 -0.233297 -0.227501 -0.224827 -0.205177 -0.202863 -0.099620 -0.090700 -0.065737 -0.037662 -0.027921 0.004332 0.030898 0.044395 0.053236 0.060865 0.069303 0.074222 0.082641 0.101991 0.109209 0.114311 0.117961 0.130462 0.146656 0.150922 0.163356 0.170422 0.176786 0.189350 0.207222 0.215530 0.226121 0.236100 0.247998 0.259428 0.268671 0.272273 0.279521 0.283848 0.293887 0.294934 0.312071 0.331975 0.341725 0.351121 0.355105 0.358719 0.368699 0.388796 0.394576 0.403249 0.418346 0.428351 0.437614 0.442867 0.449106 0.465534 0.485059 0.491564 0.509286 0.523776 0.544819 0.557776 0.558104 0.575288 0.587702 0.606511 0.626878 0.635347 0.645708 0.654927 0.661527 0.688157 0.698715 0.707310 0.731921 0.738313 0.751299 0.773706 0.783501 0.791129 0.830259 0.852585 0.862174 0.880031 0.906836 0.914611 0.921627 0.945584 0.949340 0.967700 1.023398 1.024693 1.044924 1.066556 1.094967 1.133716 1.162164 1.190087 1.204009 1.285179 1.318270 1.370584 1.391391 1.417722 1.548642 1.588747 1.750728 5.060996 5.091209 5.192881 5.839740 5.856288 5.863739 7.389202 8.797536 22.311176 22.344533 22.383447 22.478300 22.554799 22.580301 22.625210 22.631635 31.341142 31.454208 31.456644 31.532416 41.488077 41.576935 191.649623 217.701442 137.016831 121.095893 29.117939 29.117635 22.048158 22.046262 22.046367 22.044913 15.956056 15.957607 15.957914 15.955033 15.958146 15.958529 15.955466 15.954605 21.398504 18.393016 20.478400 20.498292 20.498962 17.455449 17.460494 17.471269 2.446612 1.778109 1.895865 2.761172 1.952161 2.736835 2.065133 1.774392 1.990554 1.949774 1.891541 1.520875 1.931999 1.730385 1.744633 1.723486 1.486597 1.370071 1.434884 1.471979 1.929744 1.690995 1.677958 1.717007 1.879672 1.662306 1.492365 1.526647 1.900699 1.231298 1.532253 1.675579 1.517754 1.949087 2.445906 1.802709 2.001146 1.723899 2.096279 2.373087 2.128384 2.497973 1.772453 2.044497 2.386387 2.685933 2.373258 1.875685 1.945124 1.775554 1.682220 1.889708 1.484666 1.800913 1.758858 1.452420 1.390524 1.484798 1.454346 2.166218 1.679201 1.641379 1.756705 1.486355 1.389564 1.855861 1.865448 1.731993 2.085043 1.686408 1.349225 1.696478 1.233293 1.736454 1.415876 1.590833 2.189372 1.882416 1.692298 2.511473 2.401936 1.851736 2.097108 1.838848 2.215454 2.189495 1.982620 1.741534 2.076970 2.292256 2.976194 2.751097 2.446345 2.204446 2.016084 2.912613 3.088447 2.296588 2.271891 2.345103 2.405906 2.401768 2.331787 2.406487 2.499696 2.198853 2.331067 2.335364 2.621178 2.887707 2.726978 2.863821 2.550332 2.497049 2.413766 2.597099 2.383818 2.680257 2.623954 2.655746 2.591386 2.791982 2.779902 2.988576 2.856022 2.966057 2.802999 2.997507 2.872594 2.606658 2.792241 3.176453 3.014743 2.730974 2.709354 2.829555 2.990331 2.989814 3.301886 2.772141 3.767238 3.525864 3.533185 4.148850 4.919226 5.323440 13.834100 13.886648 13.871686 16.513667 16.519079 16.576881 29.787997 34.872270 57.404354 57.402156 57.403717 57.409477 57.398397 57.382575 57.390103 57.395468 80.067575 80.070458 80.069732 80.074762 105.852090 105.839632 495.272901 561.955969 1.531447996242D+03 PT2736.100S 2017-10-13T20:21:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S O O N N N N C C C C C C C C H H H H H H H H H 0.123061 0.402692 -0.294610 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|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 0.74386 1.22397 0.97521 1.00931 1.10407 0.90556 1.79345 1.79643 1.79692 0.22779 0.22729 0.22776 0.80753 0.84849 0.84909 0.75891 0.80508 0.84002 0.74112 1.22722 0.97937 1.00602 1.10274 0.86552 1.79437 1.79697 1.80230 0.21081 0.21020 0.20989 0.65419 0.69183 0.75215 0.44610 0.47262 0.69145 1.13271 0.85896 0.97738 0.94560 1.00412 1.30554 0.99172 0.32722 0.47066 0.31142 1.13275 0.85887 0.98655 0.94018 1.23490 0.99588 1.05912 0.42902 0.27942 0.33794 1.15915 0.83110 0.81700 0.71958 1.03940 0.98224 1.06203 0.22341 0.12558 0.21586 1.15912 0.83116 0.82271 0.73969 1.07642 0.99481 1.04669 0.30789 0.17978 0.27901 1.15965 0.83058 0.89438 0.61709 0.97308 0.98633 0.95683 0.18895 0.13977 0.14775 1.15978 0.83036 0.89250 0.71657 1.04923 0.97103 0.90072 0.21533 -0.03793 0.21087 1.17433 0.81422 0.73569 0.63653 0.90686 0.89404 0.83170 0.11864 0.14894 0.11594 1.17432 0.81426 0.73383 0.63288 0.90714 0.77873 0.94968 0.12568 0.07573 0.18791 1.17445 0.81425 0.78434 0.17227 0.81665 0.88717 0.84056 0.04830 -0.06492 0.02150 1.17425 0.81421 0.72631 0.73071 0.79887 0.97570 0.88686 0.06563 0.24925 0.11515 1.17448 0.81403 0.75403 0.51644 0.90917 0.80504 0.84673 0.02393 -0.04267 0.22295 1.17410 0.81447 0.73832 0.44260 0.90003 0.82504 0.94913 0.15787 0.06388 0.23771 1.17440 0.81421 0.76515 0.47238 0.83252 0.94644 0.81822 0.15154 0.12579 0.20056 1.17451 0.81416 0.77094 0.61588 0.81724 0.86646 0.84201 0.17094 0.09755 0.21072 0.51405 0.24726 0.51254 0.23771 0.51287 0.24417 0.51350 0.24432 0.50927 0.23751 0.50889 0.23678 0.45794 0.17274 0.50858 0.22783 0.51051 0.21499 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 Cl S O O N N N N C C C C C C C C H H H H H H H H H 0.059250 0.345129 -0.325322 -0.254634 -0.175348 -0.437266 0.105593 0.091540 -0.376890 -0.380154 0.505412 -0.536946 -0.024130 -0.303147 -0.301212 -0.380410 0.238699 0.249752 0.242956 0.242183 0.253221 0.254325 0.369317 0.263582 0.274500 0.00000 -2.57091217e-01 -3.30988196e+00 3.23865644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6535 -8.4129 0.8232 8.4783 -127.8575 -116.1520 -104.7876 -24.1445 10.7243 5.6438 -11.5918 0.1137 11.4781 -24.1445 10.7243 5.6438 128.0038 -92.2867 -36.6354 -11.6589 -40.7925 -0.8416 36.9534 -14.1331 5.0802 -4.1629 -5051.0438 -1711.1200 -692.2027 -530.4876 435.4746 -386.9411 195.1226 372.1595 112.9214 -1200.9353 -898.8098 -412.6246 80.8365 186.6447 -109.5950 0 -1536.7016337 7.064E-9 3.457E-5 -8.6181926,0.0845294,8.5336632,-17.9508203,7.9732904,4.1960398 C01 [X(C8H9Cl1N4O2S1)] -0.2570912 -3.309882 0.3238656 @ 0.000017610 0.000001666 -0.000021828 -0.000034645 0.000001205 0.000026987 -0.000069880 -0.000055292 -0.000056042 0.000007154 -0.000008654 0.000031297 0.000038078 0.000049136 0.000007285 0.000075655 0.000017452 -0.000028148 0.000017775 -0.000047909 0.000042196 -0.000010099 0.000029608 0.000037015 -0.000002330 -0.000009509 -0.000042404 -0.000006091 0.000001384 0.000010821 -0.000053309 -0.000055543 -0.000010735 -0.000049567 -0.000001271 0.000032218 0.000010668 0.000021218 -0.000007992 0.000071360 0.000147008 0.000063157 0.000044422 -0.000015775 -0.000055426 0.000013647 -0.000028045 -0.000012628 -0.000011377 -0.000003872 0.000001440 -0.000002238 0.000008310 -0.000001841 0.000003883 -0.000015174 -0.000002071 0.000004111 -0.000001189 -0.000003619 0.000005785 0.000001847 -0.000008632 -0.000002343 -0.000004396 -0.000009872 -0.000043510 0.000022238 0.000023504 -0.000001144 -0.000058811 -0.000014162 -0.000023614 0.000004368 -0.000000519 251.62919999999986 AuxInfo=1/0/N:10,9,15,12,14,13,11,16,1,6,8,5,7,3,4,2/E:(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:25ClSO1O1NNNN2CCC3CC3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;;s5;s6s9;s5s6;s5;s2s12;s7s11;s8s13;s1s2s8;s9;s9;s10;s10;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000184597 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9ClN4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.62919999999986 0 1 AuxInfo=1/0/N:10,9,15,12,14,13,11,16,1,6,8,5,7,3,4,2/E:(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:25ClSO1O1NNNN2CCC3CC3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;;s5;s6s9;s5s6;s5;s2s12;s7s11;s8s13;s1s2s8;s9;s9;s10;s10;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17877.inp" -scrdir="/scratch/" chk=000184597-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 000184597 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 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 2 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 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| 0.000164 0.000057 0.049489 0.016440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.019096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.0845388413 194 444 194 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 251.62919999999986 AuxInfo=1/0/N:10,9,15,12,14,13,11,16,1,6,8,5,7,3,4,2/E:(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:25ClSO1O1NNNN2CCC3CC3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;;s5;s6s9;s5s6;s5;s2s12;s7s11;s8s13;s1s2s8;s9;s9;s10;s10;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.122293 0.000000 8.253568 5.518060 0.000000 7.970633 5.233808 2.297019 0.000000 6.350216 3.480828 4.204806 4.815633 0.000000 7.365012 4.636956 2.634539 4.243470 2.248349 0.000000 7.599452 4.731923 1.329632 1.300015 3.766497 2.947115 0.000000 2.742876 2.678446 7.885828 7.807080 4.718299 6.345388 7.193891 0.000000 6.674058 4.233282 4.880281 5.978224 1.489137 2.355302 4.795192 4.930489 0.000000 7.639057 5.148093 4.068082 5.681378 2.375537 1.474801 4.393975 6.262388 1.556997 0.000000 6.692416 3.712954 2.812366 3.622406 1.395205 1.369542 2.458676 5.572275 2.359711 2.358851 0.000000 5.717462 2.923626 5.223151 5.249623 1.467887 3.650691 4.469333 3.832959 2.574717 3.792559 2.536731 0.000000 4.249112 1.818608 5.894157 5.831511 2.509606 4.385423 5.135100 2.378206 3.206181 4.506239 3.391372 1.513558 0.000000 6.764985 3.716035 2.371481 2.328755 2.488426 2.466924 1.410246 5.993266 3.713461 3.712427 1.403478 3.060901 3.811975 0.000000 3.956676 2.633715 7.211185 7.206546 3.602287 5.496173 6.507130 1.402507 3.889424 5.337111 4.651659 2.605663 1.386844 5.189413 0.000000 1.780448 1.831675 7.252298 7.056260 4.738845 6.066181 6.544749 1.310307 5.122115 6.248947 5.283623 3.996257 2.498797 5.496897 2.234606 0.000000 7.328497 5.000383 5.772560 6.817510 2.144840 3.255805 5.662650 5.266628 1.103381 2.225733 3.225897 2.897692 3.660101 4.532480 4.098059 5.698229 0.000000 5.861611 3.805696 5.376335 6.431491 2.146939 2.943455 5.283329 4.210600 1.108890 2.220046 2.958275 2.871885 2.940782 4.212117 3.385273 4.405427 1.798700 0.000000 7.691965 5.526977 4.532895 6.332413 3.274824 2.140579 5.039940 6.508744 2.222145 1.102438 3.207877 4.614947 5.064441 4.501392 5.755672 6.459436 2.861644 2.416330 0.000000 8.672692 6.098270 4.459544 6.123915 2.959637 2.138981 4.858614 7.130689 2.215922 1.107690 2.983843 4.341668 5.282690 4.256156 6.089459 7.214517 2.414334 3.078366 1.795671 0.000000 6.335625 3.826573 6.111179 6.198672 2.097021 4.332768 5.410713 4.082201 2.802184 4.164358 3.368565 1.106557 2.126190 4.012881 2.700336 4.560441 2.683367 3.171000 5.004265 4.520963 0.000000 6.093895 3.170123 5.049968 4.651008 2.097515 4.008483 4.086925 4.459054 3.469635 4.452513 2.703061 1.104183 2.174269 2.719789 3.339663 4.460518 3.809576 3.882747 5.359396 4.915972 1.768953 0.000000 7.941816 5.254523 1.872860 3.878021 3.200062 1.032749 2.608297 7.185373 3.376698 2.279429 2.054779 4.540338 5.248400 2.665656 6.413816 6.775867 4.249225 3.907967 2.689118 2.727219 5.278516 4.746402 0.000000 6.480699 3.426993 3.309397 2.483726 2.827602 3.454320 2.107074 5.693904 4.240799 4.554308 2.200854 2.849497 3.531231 1.086758 4.905362 5.198582 4.955785 4.676783 5.384000 5.088864 3.796388 2.181534 3.747086 0.000000 4.872326 3.699182 7.887148 7.966914 3.949773 5.969559 7.217456 2.148582 4.052315 5.591279 5.182655 2.949666 2.198331 5.848163 1.091517 3.237028 3.961609 3.642856 6.037443 6.201163 2.608081 3.735670 6.948793 5.581093 0.000000 C8H9ClN4O2S 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 0 251.62919999999986 AuxInfo=1/0/N:10,9,15,12,14,13,11,16,1,6,8,5,7,3,4,2/E:(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,11.2,14.1,15.1/rA:25ClSO1O1NNNN2CCC3CC3C3C3C3HHHHHHHHH/rB:;;;;;s3s4;;s5;s6s9;s5s6;s5;s2s12;s7s11;s8s13;s1s2s8;s9;s9;s10;s10;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6521089 0.2304039 0.1936310 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= 7503 NPrTT= 37489 LenC2= 6540 LenP2D= 21188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.75D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 179 179 179 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1536.33429188282 -1535.39716011883 0.937131763985 -1535.92401659841 -0.526856479573 -1533.37245753871 2.551559059693 -1536.54334657423 -3.170889035516 -1536.34782977868 0.195516795545 -1536.61464206978 -0.266812291094 -1536.69135517595 -0.076713106173 -1536.69989776151 -0.008542585559 -1536.70138924445 -0.001491482944 -1536.70164266079 -0.000253416337 -1536.70166730927 -0.000024648478 -1536.70167050822 -0.000003198951 -1536.70170822515 -0.000037716931 -1536.70170835875 -0.000000133597 -1536.70170830877 0.000000049973 -1536.70170847329 -0.000000164518 -1536.70170857989 -0.000000106602 -1536.70170858816 -0.000000008269 -1536.70170858865 -0.000000000489 -1536.70170858866 -0.000000000006 -1536.70170858868 -0.000000000024 -1536.70170859 22 1.531447562045e+03 -6.216799384168e+03 1.851565574693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613061. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.09D-14 1.28D-09 XBig12= 4.77D+02 1.12D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.09D-14 1.28D-09 XBig12= 3.53D+02 3.34D+00. 75 vectors produced by pass 2 Test12= 1.09D-14 1.28D-09 XBig12= 1.76D+00 1.43D-01. 75 vectors produced by pass 3 Test12= 1.09D-14 1.28D-09 XBig12= 2.91D-03 6.44D-03. 65 vectors produced by pass 4 Test12= 1.09D-14 1.28D-09 XBig12= 7.17D-07 6.73D-05. 14 vectors produced by pass 5 Test12= 1.09D-14 1.28D-09 XBig12= 8.30D-11 8.74D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.28D-09 XBig12= 1.30D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.508 -16.004 173.520 2.243 0.929 106.832 333.902 -63.847 406.680 -2.257 -7.853 223.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1304.700S 2017-10-13T20:26:47.000+02:00 -100.74389 -88.15957 -18.75997 -18.75914 -14.17794 -14.06775 -14.04555 -14.04403 -10.03373 -10.02039 -9.99332 -9.97905 -9.97731 -9.97541 -9.97292 -9.94055 -9.22260 -7.76040 -7.04906 -7.03444 -7.03366 -5.78215 -5.77797 -5.77186 -1.06313 -0.95797 -0.93441 -0.90569 -0.85698 -0.81694 -0.77687 -0.76681 -0.72349 -0.71066 -0.67574 -0.61857 -0.59237 -0.57352 -0.53906 -0.53513 -0.49250 -0.48752 -0.47151 -0.46935 -0.45466 -0.43843 -0.43241 -0.43209 -0.42408 -0.41432 -0.40663 -0.39913 -0.38333 -0.38086 -0.37365 -0.35647 -0.34772 -0.32203 -0.30262 -0.28461 -0.26543 -0.24731 -0.23329 -0.22750 -0.22483 -0.20518 -0.20287 -0.09963 -0.09070 -0.06576 -0.03767 -0.02793 0.00433 0.03090 0.04439 0.05323 0.06086 0.06930 0.07422 0.08263 0.10198 0.10921 0.11431 0.11796 0.13046 0.14665 0.15089 0.16336 0.17041 0.17677 0.18934 0.20722 0.21552 0.22614 0.23613 0.24800 0.25942 0.26866 0.27225 0.27950 0.28383 0.29386 0.29486 0.31206 0.33197 0.34173 0.35109 0.35511 0.35872 0.36869 0.38872 0.39451 0.40327 0.41835 0.42834 0.43761 0.44286 0.44911 0.46551 0.48505 0.49155 0.50928 0.52373 0.54481 0.55775 0.55809 0.57529 0.58769 0.60650 0.62684 0.63530 0.64569 0.65491 0.66152 0.68816 0.69872 0.70726 0.73193 0.73826 0.75130 0.77364 0.78350 0.79109 0.83025 0.85257 0.86215 0.88003 0.90684 0.91456 0.92163 0.94556 0.94932 0.96770 1.02340 1.02470 1.04494 1.06656 1.09496 1.13372 1.16216 1.19009 1.20399 1.28516 1.31818 1.37060 1.39137 1.41773 1.54864 1.58873 1.75074 5.06096 5.09118 5.19284 5.83975 5.85629 5.86373 7.38918 8.79753 22.31117 22.34453 22.38344 22.47830 22.55479 22.58030 22.62520 22.63163 31.34114 31.45421 31.45664 31.53242 41.48808 41.57694 191.64960 217.70143 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 Cl S O O N N N N C C C C C C C C H H H H H H H H H 0.059293 0.345259 -0.325295 -0.254593 -0.175499 -0.437362 0.105553 0.091582 -0.376881 -0.380071 0.505384 -0.536784 -0.024386 -0.303046 -0.301149 -0.380496 0.238711 0.249761 0.242921 0.242164 0.253247 0.254318 0.369334 0.263556 0.274481 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 Cl S O O N N N N C C C C C C C C 0.059293 0.345259 -0.325295 -0.254593 -0.175499 -0.068028 0.105553 0.091582 0.111591 0.105013 0.505384 -0.029219 -0.024386 -0.039491 -0.026668 -0.380496 0.00000 -7.72804967e-01 3.24033528e+00 1.68966353e-01 1.84508336e+02 -1.60035665e+01 1.73520042e+02 2.24324995e+00 9.29228835e-01 1.06831871e+02 -0.0003 0.0018 0.0022 1.8753 5.5625 10.7764 21.2541 32.1466 38.3330 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 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 21.2350 32.1281 38.3046 85.1666 109.2252 127.0191 134.4089 148.9961 194.5095 218.7890 267.4832 271.9993 326.7952 349.1099 387.1194 428.6010 446.1001 501.0193 565.3189 582.8696 610.3954 625.7890 645.2392 659.9449 667.9445 708.3236 716.8686 726.5990 741.4901 828.1897 843.6502 881.5612 914.6342 931.2238 931.8142 968.4891 1035.9462 1058.8231 1102.0151 1127.0156 1151.3757 1176.2507 1197.4423 1199.9865 1234.2631 1246.9900 1255.4419 1285.4711 1304.5311 1334.6338 1345.3226 1347.8844 1412.2832 1450.6708 1457.7701 1474.4352 1497.1517 1509.3883 1524.0719 1628.4764 2970.3716 2983.2103 3004.5196 3058.0172 3063.0719 3074.6861 3191.2189 3228.7869 3370.6179 11.3131 8.8592 7.3961 8.2217 5.5541 10.1420 2.8893 4.2634 4.4893 5.8886 6.4366 9.3977 7.5472 3.1051 7.3209 6.6672 4.2921 7.1743 7.5907 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