Gaussian 09 GINC-KIMIK2021 CBGUSER 000257673 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.53149999999994 0 1 AuxInfo=1/0/N:13,10,9,11,12,1,5,6,8,7,2,3,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNNN2CCC3C3CHHHHHHHHH/rB:;;;;;;s4s7;s5;s1s9;s2s5s6;s3s6s7;s7;s9;s9;s5;s10;s10;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14744.inp" -scrdir="/scratch/" chk=000257673.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 000257673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 13 13 13 10 11 12 8 9 11 16 11 12 19 8 12 13 10 14 15 17 18 20 21 22 1.7903 1.2085 1.2063 1.1908 1.4838 1.4133 1.0234 1.4505 1.4156 1.0295 1.3538 1.4651 1.4915 1.5263 1.1206 1.1163 1.1092 1.1069 1.1063 1.1036 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 11 12 8 8 12 4 5 5 5 10 10 14 1 1 1 9 9 17 2 2 5 3 3 6 7 7 7 20 20 21 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 13 13 13 13 13 13 11 16 16 12 19 19 12 13 13 7 10 14 15 14 15 15 9 17 18 17 18 18 5 6 6 6 7 7 20 21 22 21 22 22 116.8778 114.3706 119.5522 121.9617 118.2079 119.2764 121.1972 122.4443 116.3563 118.4788 112.7433 109.1872 107.2579 109.4849 110.9664 107.0136 109.0675 107.832 107.9281 112.2597 111.6552 107.937 124.1788 123.2889 112.3027 124.9212 119.5638 115.4499 111.0976 110.1898 110.2447 108.3749 108.4526 108.4067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 16 16 16 9 9 16 16 12 12 19 19 11 11 19 19 12 13 8 8 13 13 8 8 8 12 12 12 5 5 5 14 14 14 15 15 15 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 8 8 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 14 15 10 14 15 2 6 2 6 2 5 2 5 3 7 3 7 4 4 3 6 3 6 20 21 22 20 21 22 1 17 18 1 17 18 1 17 18 -83.1179 38.8084 154.436 63.6691 -174.4046 -58.7771 -12.6834 172.6753 -157.6843 27.6743 24.3924 -160.9108 -147.0048 27.692 17.637 -165.3233 -171.0549 5.9848 179.3776 -0.0743 178.8345 1.6249 -1.6817 -178.8913 178.6527 58.5282 -61.0892 -0.8241 -120.9485 119.434 -62.429 57.0148 178.3841 175.8129 -64.7433 56.626 57.9108 177.3546 -61.2761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4435 LenP2D= 14722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.53D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00322 0.00444 0.00663 0.00832 0.00953 0.01020 0.01285 0.01580 0.01642 0.03969 0.04181 0.05161 0.05323 0.05419 0.05592 0.05798 0.07393 0.07521 0.09363 0.12856 0.15317 0.15714 0.15960 0.16007 0.16071 0.16114 0.16373 0.21124 0.21848 0.22416 0.22788 0.23389 0.24488 0.25088 0.25199 0.25305 0.26403 0.29931 0.31348 0.31913 0.32050 0.32592 0.32780 0.32961 0.33230 0.33301 0.33450 0.34611 0.37937 0.38690 0.42483 0.42974 0.43384 0.44137 0.48941 0.56424 0.89052 1.01088 1.05126 RFO step: Lambda=-2.35858970D-08. 1 2 0.00075058 0.00000048 0.00000238 0.00000235 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.59468 2.37271 2.35556 2.41358 2.76859 2.63089 1.93266 2.70534 2.62873 1.94697 2.63558 2.77332 2.78095 2.88945 2.09056 2.08958 2.07723 2.07829 2.07655 2.08520 2.08531 2.10925 2.04306 2.12073 2.19284 2.09767 1.99112 2.04244 2.13064 2.11006 2.00111 1.96906 1.86469 1.92355 1.89737 1.91655 1.89022 1.91528 1.83830 1.83608 1.96587 1.95515 1.94464 2.16584 2.17438 1.94273 2.24924 2.09425 1.93964 1.87740 1.91781 1.91871 1.93046 1.93101 1.88869 -1.96040 0.12360 2.17356 1.03084 3.11484 -1.11838 0.01117 -3.10846 -2.97331 0.19024 0.20247 -2.96121 -2.87544 0.24406 0.08461 -3.06846 -3.11727 0.01285 -3.13668 -0.00559 3.12466 -0.00662 -0.00657 -3.13784 -3.13755 1.04306 -1.03377 -0.00686 -2.10943 2.09692 -1.08778 0.95412 -3.12041 3.13041 -1.11087 1.09778 1.06533 3.10724 -0.96730 -0.00002 0.00001 0.00002 -0.00009 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00003 -0.00001 -0.00010 0.00002 0.00004 -0.00002 0.00004 0.00005 -0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00005 0.00006 -0.00006 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00003 0.00005 -0.00001 -0.00004 -0.00003 0.00003 0.00005 -0.00005 0.00004 0.00061 0.00060 0.00056 0.00044 0.00043 0.00039 -0.00017 -0.00017 0.00000 0.00000 -0.00009 -0.00010 0.00010 0.00009 0.00028 0.00027 0.00010 0.00009 0.00011 0.00004 0.00005 0.00007 0.00012 0.00014 -0.00038 -0.00040 -0.00044 -0.00045 -0.00047 -0.00052 -0.00029 -0.00028 -0.00035 -0.00025 -0.00025 -0.00032 -0.00026 -0.00025 -0.00032 -0.00002 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00003 0.00012 -0.00004 0.00002 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00010 -0.00004 0.00001 0.00001 -0.00002 0.00007 -0.00005 0.00004 0.00001 -0.00003 0.00005 -0.00006 -0.00002 -0.00006 0.00002 0.00005 -0.00003 -0.00003 0.00006 0.00000 -0.00006 0.00005 0.00009 -0.00009 0.00001 0.00044 0.00040 0.00036 0.00039 0.00036 0.00031 -0.00007 -0.00012 -0.00003 -0.00008 -0.00085 -0.00081 -0.00045 -0.00041 0.00004 0.00002 -0.00034 -0.00035 0.00017 0.00016 -0.00024 -0.00023 -0.00024 -0.00022 -0.00114 -0.00121 -0.00122 -0.00114 -0.00121 -0.00123 -0.00019 -0.00012 -0.00015 -0.00017 -0.00010 -0.00012 -0.00015 -0.00007 -0.00010 -0.00010 -0.00002 0.00002 -0.00014 -0.00001 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00012 -0.00009 0.00004 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00006 0.00003 -0.00005 -0.00001 -0.00002 0.00008 -0.00004 0.00004 0.00004 0.00001 0.00001 -0.00004 -0.00006 -0.00004 0.00003 0.00001 -0.00006 0.00002 0.00004 -0.00005 -0.00009 0.00008 0.00014 -0.00014 0.00005 0.00104 0.00100 0.00092 0.00083 0.00079 0.00071 -0.00025 -0.00029 -0.00003 -0.00007 -0.00094 -0.00090 -0.00036 -0.00032 0.00032 0.00029 -0.00024 -0.00026 0.00028 0.00020 -0.00019 -0.00016 -0.00011 -0.00009 -0.00151 -0.00160 -0.00166 -0.00159 -0.00168 -0.00174 -0.00048 -0.00040 -0.00050 -0.00043 -0.00034 -0.00044 -0.00041 -0.00033 -0.00042 3.59459 2.37269 2.35558 2.41344 2.76857 2.63090 1.93267 2.70535 2.62877 1.94696 2.63570 2.77323 2.78098 2.88950 2.09053 2.08959 2.07724 2.07829 2.07656 2.08517 2.08532 2.10921 2.04308 2.12071 2.19281 2.09771 1.99108 2.04245 2.13063 2.11006 2.00105 1.96908 1.86465 1.92355 1.89735 1.91663 1.89017 1.91532 1.83834 1.83609 1.96588 1.95511 1.94458 2.16580 2.17442 1.94274 2.24918 2.09427 1.93969 1.87735 1.91772 1.91880 1.93060 1.93087 1.88874 -1.95936 0.12460 2.17448 1.03167 3.11563 -1.11768 0.01093 -3.10875 -2.97334 0.19017 0.20153 -2.96211 -2.87580 0.24375 0.08493 -3.06817 -3.11750 0.01258 -3.13641 -0.00539 3.12447 -0.00678 -0.00668 -3.13793 -3.13906 1.04146 -1.03544 -0.00845 -2.11112 2.09517 -1.08826 0.95373 -3.12091 3.12998 -1.11121 1.09734 1.06492 3.10691 -0.96773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000012 0.003464 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.474756e-08 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 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 13 13 13 10 11 12 8 9 11 16 11 12 19 8 12 13 10 14 15 17 18 20 21 22 1.9022 1.2556 1.2465 1.2772 1.4651 1.3922 1.0227 1.4316 1.3911 1.0303 1.3947 1.4676 1.4716 1.529 1.1063 1.1058 1.0992 1.0998 1.0989 1.1034 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 11 11 11 12 8 8 12 4 5 5 5 10 10 14 1 1 1 9 9 17 2 2 5 3 3 6 7 7 7 20 20 21 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 13 13 13 13 13 13 11 16 16 12 19 19 12 13 13 7 10 14 15 14 15 15 9 17 18 17 18 18 5 6 6 6 7 7 20 21 22 21 22 22 120.8509 117.0587 121.509 125.6405 120.1876 114.0825 117.0233 122.0765 120.8974 114.6549 112.8187 106.8391 110.2115 108.7113 109.8101 108.3014 109.7374 105.3268 105.1999 112.636 112.0217 111.4194 124.0936 124.583 111.3105 128.8717 119.9918 111.1334 107.5672 109.8824 109.9343 110.6072 110.6388 108.2137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 16 16 16 9 9 16 16 12 12 19 19 11 11 19 19 12 13 8 8 13 13 8 8 8 12 12 12 5 5 5 14 14 14 15 15 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 8 8 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 15 10 14 15 2 6 2 6 2 5 2 5 3 7 3 7 4 4 3 6 3 6 20 21 22 20 21 22 1 17 18 1 17 18 1 17 -112.3227 7.0819 124.5361 59.0625 178.4671 -64.0787 0.6403 -178.1017 -170.358 10.9 11.6006 -169.6648 -164.7508 13.9838 4.8479 -175.8096 -178.6063 0.7362 -179.7187 -0.3203 179.0296 -0.3793 -0.3763 -179.7852 -179.7681 59.763 -59.2309 -0.3928 -120.8616 120.1445 -62.3253 54.6673 -178.7865 179.3592 -63.6482 62.898 61.0389 178.0315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.53149999999994 AuxInfo=1/0/N:13,10,9,11,12,1,5,6,8,7,2,3,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNNN2CCC3C3CHHHHHHHHH/rB:;;;;;;s4s7;s5;s1s9;s2s5s6;s3s6s7;s7;s9;s9;s5;s10;s10;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701503 0.000000 6.136480 2.877348 0.000000 8.336412 6.093255 4.498405 0.000000 3.130619 2.318856 4.209132 6.082361 0.000000 4.897442 2.342781 2.326814 3.968206 2.378537 0.000000 7.047373 4.285131 2.312051 2.188163 4.806994 2.435724 0.000000 7.248200 4.932049 3.535167 1.190775 4.927025 2.777444 1.353790 0.000000 2.705602 2.793566 5.211514 7.551144 1.483834 3.743966 6.172514 6.387332 0.000000 1.790296 3.436523 5.465113 8.292716 2.506529 4.436328 6.740811 7.122690 1.526346 0.000000 4.109665 1.208505 2.903843 5.387613 1.413343 1.450489 3.785101 4.199704 2.468910 3.241178 0.000000 5.921110 2.906974 1.206299 3.531904 3.688778 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0.77437 0.21265 0.64796 0.12793 0.23251 0.28749 0.18094 0.13151 -0.02374 0.18831 -0.00158 -0.00091 -0.00251 -0.00012 -0.03033 -0.03527 -0.00965 -0.18028 0.00158 0.03000 0.00402 0.02630 0.00806 0.02295 -0.00314 0.00119 -0.00002 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22407 0.97355 1.01252 1.07983 0.92275 1.80293 1.78645 1.79932 0.22755 0.22845 0.22772 0.92305 0.71855 0.87834 0.97049 0.59906 0.89966 1.13245 0.85922 0.97520 0.82991 1.29963 1.07089 1.04352 0.40952 0.19708 0.36668 1.13247 0.85919 0.97804 0.82954 1.30602 1.06321 1.03907 0.41896 0.24058 0.30828 1.13256 0.85897 0.98486 0.89881 1.05736 1.19531 1.10863 0.20526 0.37680 0.37323 1.15923 0.83113 0.82789 0.72315 0.93521 0.97329 1.18035 0.12253 0.15039 0.47260 1.15915 0.83117 0.82287 0.73228 0.95867 1.02354 1.13326 0.18000 0.24255 0.41497 1.15942 0.83073 0.85006 0.70097 0.97229 0.98811 1.06453 0.17127 0.14133 0.29170 1.16014 0.82991 0.93998 0.79542 1.07479 0.87081 0.85654 0.09251 0.14549 0.20233 1.17433 0.81431 0.73142 0.61936 0.77858 0.95554 0.89327 0.05508 0.26471 0.08239 1.17436 0.81415 0.73401 0.75305 0.97263 0.77867 0.88237 0.27549 0.07793 0.12930 1.17447 0.81441 0.79395 0.13447 0.84469 0.87293 0.78501 0.07802 0.04977 0.15224 1.17446 0.81440 0.79739 0.10852 0.84117 0.84532 0.81724 0.04443 0.08271 0.11289 1.17421 0.81442 0.73118 0.70744 0.84138 0.93255 0.92388 0.11293 0.20784 0.19820 0.49947 0.23930 0.50694 0.24071 0.49126 0.20407 0.50473 0.19911 0.50717 0.22104 0.47853 0.17893 0.49757 0.21821 0.50591 0.23650 0.50642 0.23877 1.4133 -1.1010 0.1988 1.8025 -73.8250 -92.2976 -84.8086 -4.5226 9.2477 0.2856 9.8188 -8.6539 -1.1649 -4.5226 9.2477 0.2856 -57.2030 23.3074 13.4478 -21.4390 80.0762 0.7936 -36.2371 14.6145 1.7239 -20.2621 -4350.2229 -632.3949 -421.9225 76.9591 331.4137 70.3426 -2.7100 153.1897 -8.3053 -920.7430 -823.6564 -175.8305 -5.1958 66.2993 42.0799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.53149999999994 AuxInfo=1/0/N:13,10,9,11,12,1,5,6,8,7,2,3,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNNN2CCC3C3CHHHHHHHHH/rB:;;;;;;s4s7;s5;s1s9;s2s5s6;s3s6s7;s7;s9;s9;s5;s10;s10;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220149 0.000000 7.181365 2.951004 0.000000 7.780305 6.209486 4.599196 0.000000 3.207630 2.339752 4.344067 5.747954 0.000000 5.187813 2.380443 2.380180 3.880422 2.331607 0.000000 7.223062 4.380987 2.352967 2.250015 4.650953 2.358160 0.000000 6.782890 4.942173 3.579593 1.277209 4.535720 2.603388 1.394687 0.000000 2.814409 2.855678 5.457179 7.203655 1.465074 3.716142 6.067852 5.996465 0.000000 1.902224 3.861807 6.286647 7.983066 2.494376 4.641839 6.912716 6.814118 1.529033 0.000000 4.476981 1.255585 3.015065 5.283618 1.392205 1.431605 3.740419 4.008467 2.485276 3.518293 0.000000 6.468247 2.964492 1.246510 3.580762 3.660258 1.391064 1.467575 2.441081 4.966848 5.840238 2.511053 0.000000 8.627614 5.477774 2.852250 2.710358 6.062436 3.738914 1.471613 2.508127 7.448241 8.268316 5.040726 2.556843 0.000000 3.799724 2.352780 5.237798 7.649302 2.075892 3.912699 6.243641 6.396766 1.106279 2.155709 2.507049 4.983725 7.530760 0.000000 2.994531 3.660680 6.234739 7.555583 2.118617 4.339064 6.636068 6.408039 1.105760 2.169481 3.235803 5.647860 8.053039 1.792991 0.000000 2.848630 3.247873 4.755862 5.302864 1.022721 2.498592 4.580700 4.185472 2.134389 2.804108 2.114824 3.867650 6.035942 2.990776 2.535136 0.000000 2.435596 3.698111 5.876231 7.894232 2.760440 4.517062 6.671768 6.718560 2.199996 1.099221 3.459622 5.555442 7.939361 2.550622 3.104100 3.102495 0.000000 2.434130 4.590560 7.204159 9.051040 3.451680 5.651289 7.956122 7.876625 2.192835 1.099783 4.435582 6.834465 9.303922 2.537123 2.506473 3.815592 1.816803 0.000000 5.021077 3.275081 3.221696 3.262948 2.502752 1.030294 2.379500 2.035148 3.961739 4.846663 2.143439 2.041130 3.851031 4.396203 4.413288 2.262223 4.847187 5.885359 0.000000 8.908034 5.231603 2.344463 3.777540 6.223938 3.927879 2.085499 3.382561 7.517015 8.330346 5.043149 2.565640 1.098863 7.447854 8.202670 6.361934 7.921867 9.322907 4.305785 0.000000 9.311728 6.107582 3.616700 2.708404 6.655130 4.358240 2.118427 2.816667 8.042375 8.984505 5.666231 3.281124 1.103441 8.124543 8.537374 6.612169 8.753486 10.006379 4.358922 1.810691 0.000000 8.881586 6.211052 3.606268 2.706470 6.604191 4.354387 2.119123 2.814019 8.014950 8.682992 5.687794 3.277442 1.103499 8.184217 8.657989 6.458969 8.284129 9.748944 4.351636 1.811085 1.787868 0.000000 1.1893114 0.2689940 0.2290036 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4413 LenP2D= 14628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.29D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1099.40012552482 -1099.32854667164 0.071578853175 -1097.12524539891 2.203301272736 -1099.26162927754 -2.136383878635 -1099.72067888700 -0.459049609454 -1099.72197264157 -0.001293754572 -1099.75793199170 -0.035959350131 -1099.75911819544 -0.001186203737 -1099.75941148286 -0.000293287426 -1099.75951782748 -0.000106344613 -1099.75957749553 -0.000059668055 -1099.75961340637 -0.000035910844 -1099.75962053032 -0.000007123949 -1099.75964254757 -0.000022017249 -1099.75964260413 -0.000000056560 -1099.75964265058 -0.000000046449 -1099.75964270691 -0.000000056334 -1099.75964274872 -0.000000041809 -1099.75964275029 -0.000000001570 -1099.75964275036 -0.000000000065 -1099.75964275038 -0.000000000021 -1099.75964275038 0.000000000002 -1099.75964275 22 1.096354835232e+03 -4.356016931487e+03 1.277526496658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.56023302e-01 -4.33167480e-01 7.81947212e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003616058 -0.033608305 -0.020014384 0.011426835 0.065821703 0.000706682 0.005670133 0.053108050 -0.033506845 -0.115928470 -0.041511901 0.008311547 -0.000546310 0.011382067 -0.006897751 -0.006775371 -0.004681462 0.000978524 -0.005715420 0.039088015 -0.025558702 0.127637376 0.013680270 0.011841262 -0.001124026 0.001929967 0.019115708 0.001896808 0.034828568 0.007957335 -0.010870817 -0.066577207 0.002896666 0.007760889 -0.057570773 0.035461148 -0.006263209 0.001692937 -0.002175138 -0.003360643 -0.008680899 -0.006019309 -0.001631932 0.004610643 -0.005637517 -0.003017404 -0.001265426 0.000518659 0.000875390 -0.003215701 0.004830410 -0.002876932 -0.002127879 0.001833753 -0.005201171 0.003546468 -0.001854322 0.004421476 -0.006349575 0.004830981 0.000214794 -0.002185087 0.001186539 -0.000208054 -0.001914470 0.001194752 0.127637376 0.029013747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1099.78637592944 -1099.78698054261 -0.000604613168 -1099.78695447056 0.000026072052 -1099.78698612875 -0.000031658192 -1099.78698874382 -0.000002615066 -1099.78698919312 -0.000000449306 -1099.78698899810 0.000000195022 -1099.78698926387 -0.000000265771 -1099.78698937382 -0.000000109948 -1099.78698941723 -0.000000043412 -1099.78698942089 -0.000000003660 -1099.78698942102 -0.000000000134 -1099.78698942106 -0.000000000040 -1099.78698942105 0.000000000015 -1099.78698942 14 1.095795121151e+03 -4.328030465289e+03 1.263853051651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704329 -18.818564 -18.780259 -18.755024 -14.147968 -14.105142 -14.067704 -14.050574 -10.073276 -10.057047 -9.976294 -9.965761 -9.953799 -9.182986 -7.008503 -6.995465 -6.994885 -1.082929 -1.010988 -0.981604 -0.912930 -0.883785 -0.862309 -0.784158 -0.715733 -0.701099 -0.659873 -0.606895 -0.569360 -0.550331 -0.545385 -0.496815 -0.471484 -0.470344 -0.460152 -0.434283 -0.419378 -0.407446 -0.402605 -0.390338 -0.385654 -0.381510 -0.375215 -0.367196 -0.363799 -0.345800 -0.275916 -0.272064 -0.269924 -0.266072 -0.263105 -0.240147 -0.235932 -0.219676 -0.138658 -0.056761 -0.047531 0.003637 0.030192 0.053655 0.078549 0.082115 0.085526 0.093409 0.097952 0.117465 0.119861 0.133215 0.149030 0.150151 0.167722 0.174936 0.179095 0.189993 0.202191 0.204539 0.227423 0.230034 0.244759 0.261909 0.274661 0.287443 0.292556 0.302859 0.304582 0.313132 0.339411 0.357425 0.370708 0.386413 0.401878 0.425397 0.428170 0.450155 0.487325 0.510413 0.522141 0.525739 0.560021 0.573061 0.574162 0.589459 0.596155 0.607443 0.651146 0.665058 0.686817 0.708119 0.713126 0.719285 0.739085 0.764706 0.774507 0.794090 0.822112 0.837036 0.859438 0.880104 0.893346 0.912392 0.942544 0.957586 0.977215 1.018455 1.043410 1.061711 1.080636 1.086020 1.109427 1.121484 1.151314 1.170475 1.250421 1.337151 1.355154 1.379257 1.631786 1.644834 1.671534 5.885826 5.897002 5.909244 8.625300 22.311364 22.374144 22.462036 22.522420 22.576255 31.270713 31.414106 31.437810 31.459950 41.473985 41.507488 41.526498 217.495997 137.017159 29.116636 29.116914 29.117380 22.048895 22.044193 22.043957 22.046113 15.959523 15.960422 15.957997 15.958389 15.956816 21.398299 20.480099 20.496912 20.497825 2.455466 2.407480 2.485777 2.369332 2.240989 2.021735 2.422963 1.805700 2.136507 2.069796 1.813845 1.687593 1.560820 1.590242 2.021147 1.763856 1.325693 1.561218 1.407494 1.403275 1.578466 1.957753 1.494172 1.461912 1.747926 2.269078 1.888402 1.727048 1.734650 2.307360 2.167525 2.308599 2.126255 2.306597 2.067724 2.399581 2.586056 2.519028 2.317542 2.419888 2.458090 1.496158 2.413253 2.573581 1.675851 1.231927 1.501482 1.547172 1.777522 1.934558 1.479528 1.378586 0.931018 1.313975 1.911567 1.417915 2.074848 1.464956 1.836650 1.149265 1.834920 1.271314 1.830645 1.916403 1.811453 1.830526 1.720363 1.482001 2.602635 2.249020 2.617181 2.099666 1.839148 2.114942 2.333053 2.048155 3.304958 2.448536 2.782297 3.316879 2.264198 2.245824 2.161091 2.357953 2.467320 2.598326 2.566726 2.358757 2.515730 3.104234 2.907893 2.715888 2.735112 2.637302 2.618420 2.744288 2.808816 2.920533 3.017122 2.827613 2.870412 2.961815 3.008125 2.746181 2.829064 2.806095 2.947435 2.534712 2.714275 2.739872 2.776830 2.798303 2.814134 2.912520 3.140142 2.964468 3.614655 3.950762 3.726606 5.090664 5.106614 5.085672 16.521767 16.542658 16.543787 34.751335 57.396371 57.395674 57.407640 57.393418 57.380828 80.088989 80.062027 80.075079 80.075434 105.845127 105.845713 105.846479 561.687385 1.095795121151D+03 PT1711.800S 2018-02-22T21:46:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N N N N C C C C C H H H H H H H H H -0.018087 -0.184096 -0.175362 -0.191805 -0.375777 -0.498457 -0.170406 0.032078 -0.368987 -0.591963 0.300055 0.361479 -0.644031 0.261237 0.252350 0.304668 0.296157 0.271788 0.342534 0.284225 0.257590 0.254810 0.00000 -14.10514 -14.06770 -14.05057 -10.07328 -10.05705 -9.97629 -9.96576 -9.95380 -9.18299 -7.00850 -6.99547 -6.99488 -1.08293 -1.01099 -0.98160 -0.91293 -0.88378 -0.86231 -0.78416 -0.71573 -0.70110 -0.65987 -0.60689 -0.56936 -0.55033 -0.54538 -0.49682 -0.47148 -0.47034 -0.46015 -0.43428 -0.41938 -0.40745 -0.40261 -0.39034 -0.38565 -0.38151 -0.37522 -0.36720 -0.36380 -0.34580 -0.27592 -0.27206 -0.26992 -0.26607 -0.26310 -0.24015 -0.23593 -0.21968 -0.13866 -0.05676 -0.04753 0.00364 0.03019 0.05366 0.07855 0.08211 0.08553 0.09341 0.09795 0.11747 0.11986 0.13321 0.14903 0.15015 0.16772 0.17494 0.17910 0.18999 0.20219 0.20454 0.22742 0.23003 0.24476 0.26191 0.27466 0.28744 0.29256 0.30286 0.30458 0.31313 0.33941 0.35742 0.37071 0.38641 0.40188 0.42540 0.42817 0.45016 0.48732 0.51041 0.52214 0.52574 0.56002 0.57306 0.57416 0.58946 0.59615 0.60744 0.65115 0.66506 0.68682 0.70812 0.71313 0.71929 0.73909 0.76471 0.77451 0.79409 0.82211 0.83704 0.85944 0.88010 0.89335 0.91239 0.94254 0.95759 0.97721 1.01846 1.04341 1.06171 1.08064 1.08602 1.10943 1.12148 1.15131 1.17048 1.25042 1.33715 1.35515 1.37926 1.63179 1.64483 1.67153 5.88583 5.89700 5.90924 8.62530 22.31136 22.37414 22.46204 22.52242 22.57625 31.27071 31.41411 31.43781 31.45995 41.47398 41.50749 41.52650 217.49600 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70433 -18.81856 -18.78026 -18.75502 -14.14797 -14.10514 -14.06770 -14.05057 -10.07328 -10.05705 -9.97629 -9.96576 -9.95380 -9.18299 -7.00850 -6.99547 -6.99488 -1.08293 -1.01099 -0.98160 -0.91293 -0.88378 -0.86231 -0.78416 -0.71573 -0.70110 -0.65987 -0.60689 -0.56936 -0.55033 -0.54538 -0.49682 -0.47148 -0.47034 -0.46015 -0.43428 -0.41938 -0.40745 -0.40261 -0.39034 -0.38565 -0.38151 -0.37522 -0.36720 -0.36380 -0.34580 -0.27592 -0.27206 -0.26992 -0.26607 -0.26310 -0.24015 -0.23593 -0.21968 -0.13866 -0.05676 -0.04753 0.00364 0.03019 0.05366 0.07855 0.08211 0.08553 0.09341 0.09795 0.11747 0.11986 0.13321 0.14903 0.15015 0.16772 0.17494 0.17910 0.18999 0.20219 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22404 0.97389 1.01263 1.08016 0.93129 1.80252 1.78255 1.80233 0.22782 0.22930 0.22791 0.91464 0.66183 0.91176 0.98486 0.57851 0.98473 1.13254 0.85916 0.97770 0.85088 1.29012 1.03362 1.05465 0.42706 0.21956 0.38554 1.13256 0.85911 0.98278 0.84858 1.29827 1.04132 1.03052 0.42339 0.21795 0.35799 1.13274 0.85885 0.99292 0.93128 1.08762 1.19562 1.00732 0.28029 0.37371 0.37146 1.15912 0.83125 0.82098 0.70169 0.95428 0.97543 1.19153 0.13309 0.14679 0.48000 1.15911 0.83117 0.82478 0.72212 0.96340 1.01365 1.15878 0.15271 0.18717 0.46076 1.15944 0.83074 0.84995 0.71357 0.97969 0.92787 1.10029 0.16199 0.05338 0.38996 1.16038 0.82975 0.94994 0.84163 1.07535 0.83721 0.80389 0.14538 0.07738 0.24307 1.17428 0.81432 0.73274 0.60818 0.76872 0.97409 0.90680 0.01965 0.22222 0.10652 1.17449 0.81411 0.73816 0.76003 0.95991 0.67972 0.93790 0.21928 0.08740 0.18050 1.17449 0.81447 0.79378 0.10799 0.83769 0.86933 0.78426 0.09935 0.03946 0.15439 1.17449 0.81443 0.79872 0.09840 0.83824 0.86237 0.79030 0.06803 0.04183 0.14173 1.17421 0.81441 0.73532 0.70234 0.78325 0.96555 0.95480 0.07910 0.20673 0.20410 0.50105 0.22941 0.51065 0.23825 0.48994 0.19849 0.50833 0.20831 0.50894 0.21878 0.47617 0.18001 0.50102 0.22056 0.50482 0.23417 0.50485 0.23528 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 Cl O O O N N N N C C C C C H H H H H H H H H -0.074609 -0.230836 -0.192480 -0.231792 -0.394155 -0.473654 -0.166875 0.036025 -0.327537 -0.551504 0.324787 0.371458 -0.619805 0.269538 0.251097 0.311576 0.283363 0.272281 0.343817 0.278419 0.261009 0.259875 0.00000 3.49710263e-01 -4.83547423e-01 1.11405929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8889 -1.2291 0.2832 1.5430 -69.5764 -103.5177 -81.3367 -1.3432 4.7678 -1.3696 15.2339 -18.7075 3.4736 -1.3432 4.7678 -1.3696 -95.3493 27.9139 5.0487 -26.0206 85.7643 6.6405 -37.0421 14.0614 2.2019 -12.5242 -4191.3663 -1055.1175 -212.1852 298.0404 123.2861 208.4766 -45.0447 35.6927 -50.2634 -1074.0295 -764.1179 -198.8480 -37.2492 21.0765 91.2846 0 -1099.7869894 4.911E-9 2.21E-5 11.3260278,-13.9085467,2.5825189,-0.9986667,3.544773,-1.0182758 C01 [X(C5H9Cl1N4O3)] 0.3497103 -0.4835474 0.1114059 @ 0.000004599 0.000015599 0.000002998 0.000008323 0.000011042 -0.000003826 -0.000005719 0.000020840 -0.000007149 0.000067612 0.000057513 -0.000005810 0.000013311 0.000015824 0.000024861 0.000035626 0.000003050 -0.000016499 -0.000010954 0.000050709 -0.000010565 -0.000052439 -0.000099640 0.000023378 -0.000007078 -0.000000971 0.000006634 -0.000002396 -0.000018341 -0.000013280 -0.000021120 -0.000008534 -0.000005469 -0.000000635 -0.000034339 0.000011785 -0.000029051 -0.000002778 0.000015725 -0.000003345 -0.000011808 0.000001933 -0.000003226 0.000003102 0.000005252 -0.000002696 -0.000004279 -0.000000800 0.000004078 0.000000483 -0.000002136 -0.000000358 0.000003606 0.000000954 -0.000014695 -0.000001221 -0.000002526 0.000007388 0.000000772 -0.000007922 0.000010555 -0.000011073 -0.000006686 0.000002220 0.000010442 -0.000010853 199.53149999999994 AuxInfo=1/0/N:13,10,9,11,12,1,5,6,8,7,2,3,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNNN2CCC3C3CHHHHHHHHH/rB:;;;;;;s4s7;s5;s1s9;s2s5s6;s3s6s7;s7;s9;s9;s5;s10;s10;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000257673 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H9ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.53149999999994 0 1 AuxInfo=1/0/N:13,10,9,11,12,1,5,6,8,7,2,3,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNNN2CCC3C3CHHHHHHHHH/rB:;;;;;;s4s7;s5;s1s9;s2s5s6;s3s6s7;s7;s9;s9;s5;s10;s10;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25719.inp" -scrdir="/scratch/" chk=000257673-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 000257673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 (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| 0.000095 0.000032 0.100684 0.036120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.738208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.5953157228 156 360 156 54 54 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 22 22 22 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 0 199.53149999999994 AuxInfo=1/0/N:13,10,9,11,12,1,5,6,8,7,2,3,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNNN2CCC3C3CHHHHHHHHH/rB:;;;;;;s4s7;s5;s1s9;s2s5s6;s3s6s7;s7;s9;s9;s5;s10;s10;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220149 0.000000 7.181365 2.951004 0.000000 7.780306 6.209485 4.599196 0.000000 3.207631 2.339751 4.344066 5.747954 0.000000 5.187813 2.380442 2.380180 3.880422 2.331607 0.000000 7.223062 4.380987 2.352968 2.250014 4.650953 2.358161 0.000000 6.782890 4.942173 3.579593 1.277209 4.535720 2.603388 1.394687 0.000000 2.814409 2.855678 5.457178 7.203655 1.465074 3.716141 6.067852 5.996465 0.000000 1.902224 3.861807 6.286647 7.983066 2.494376 4.641838 6.912716 6.814118 1.529033 0.000000 4.476981 1.255585 3.015064 5.283618 1.392205 1.431605 3.740419 4.008467 2.485276 3.518293 0.000000 6.468247 2.964492 1.246510 3.580762 3.660258 1.391065 1.467576 2.441082 4.966848 5.840238 2.511053 0.000000 8.627614 5.477774 2.852250 2.710358 6.062436 3.738915 1.471613 2.508127 7.448241 8.268316 5.040726 2.556843 0.000000 3.799725 2.352779 5.237797 7.649302 2.075892 3.912699 6.243642 6.396766 1.106279 2.155709 2.507049 4.983725 7.530760 0.000000 2.994531 3.660680 6.234738 7.555583 2.118617 4.339064 6.636069 6.408039 1.105760 2.169481 3.235803 5.647860 8.053040 1.792991 0.000000 2.848631 3.247873 4.755861 5.302864 1.022721 2.498592 4.580701 4.185473 2.134388 2.804107 2.114824 3.867650 6.035942 2.990776 2.535136 0.000000 2.435596 3.698111 5.876231 7.894232 2.760440 4.517062 6.671768 6.718559 2.199996 1.099221 3.459622 5.555442 7.939360 2.550621 3.104100 3.102495 0.000000 2.434130 4.590561 7.204160 9.051040 3.451681 5.651289 7.956123 7.876626 2.192836 1.099784 4.435583 6.834465 9.303923 2.537123 2.506473 3.815592 1.816804 0.000000 5.021077 3.275080 3.221695 3.262948 2.502752 1.030294 2.379500 2.035148 3.961739 4.846663 2.143439 2.041130 3.851031 4.396203 4.413288 2.262223 4.847186 5.885359 0.000000 8.908035 5.231603 2.344463 3.777540 6.223938 3.927879 2.085499 3.382562 7.517015 8.330346 5.043149 2.565640 1.098863 7.447854 8.202671 6.361935 7.921867 9.322908 4.305785 0.000000 9.311728 6.107581 3.616699 2.708403 6.655129 4.358240 2.118426 2.816667 8.042374 8.984505 5.666230 3.281123 1.103440 8.124543 8.537373 6.612169 8.753486 10.006379 4.358922 1.810691 0.000000 8.881586 6.211052 3.606268 2.706470 6.604191 4.354387 2.119123 2.814019 8.014950 8.682992 5.687794 3.277442 1.103499 8.184217 8.657989 6.458970 8.284128 9.748945 4.351636 1.811085 1.787867 0.000000 C5H9ClN4O3 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 0 199.53149999999994 AuxInfo=1/0/N:13,10,9,11,12,1,5,6,8,7,2,3,4/CRV:4.3,5.3,9.2,11.1,12.1,13.1/rA:22ClO1O1O1NNNN2CCC3C3CHHHHHHHHH/rB:;;;;;;s4s7;s5;s1s9;s2s5s6;s3s6s7;s7;s9;s9;s5;s10;s10;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1893115 0.2689940 0.2290036 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= 5050 NPrTT= 25499 LenC2= 4413 LenP2D= 14628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.29D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1099.38623082817 -1099.30762559552 0.078605232649 -1097.06963324668 2.237992348840 -1099.22484468614 -2.155211439461 -1099.75748951542 -0.532644829279 -1099.74264719087 0.014842324549 -1099.77829122561 -0.035644034731 -1099.78663045704 -0.008339231436 -1099.78684957899 -0.000219121951 -1099.78693206129 -0.000082482297 -1099.78696294706 -0.000030885768 -1099.78697848296 -0.000015535901 -1099.78698019708 -0.000001714126 -1099.78700227104 -0.000022073956 -1099.78700229733 -0.000000026295 -1099.78700218725 0.000000110083 -1099.78700236966 -0.000000182410 -1099.78700242805 -0.000000058389 -1099.78700243057 -0.000000002519 -1099.78700243072 -0.000000000150 -1099.78700243074 -0.000000000016 -1099.78700243073 0.000000000002 -1099.78700243 22 1.095795025087e+03 -4.328030208963e+03 1.263852865722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929972. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.98D-15 1.45D-09 XBig12= 3.35D+02 1.28D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.98D-15 1.45D-09 XBig12= 2.24D+02 3.22D+00. 66 vectors produced by pass 2 Test12= 7.98D-15 1.45D-09 XBig12= 7.56D-01 1.47D-01. 66 vectors produced by pass 3 Test12= 7.98D-15 1.45D-09 XBig12= 7.95D-04 2.46D-03. 50 vectors produced by pass 4 Test12= 7.98D-15 1.45D-09 XBig12= 1.58D-07 3.20D-05. 11 vectors produced by pass 5 Test12= 7.98D-15 1.45D-09 XBig12= 1.17D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 7.98D-15 1.45D-09 XBig12= 1.93D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.151 4.054 122.946 -6.611 8.001 62.514 186.183 6.287 309.052 -12.351 41.061 101.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.700S 2018-02-22T21:49:32.000+01:00 -100.70433 -18.81857 -18.78027 -18.75502 -14.14797 -14.10515 -14.06771 -14.05059 -10.07329 -10.05705 -9.97629 -9.96576 -9.95380 -9.18299 -7.00850 -6.99547 -6.99488 -1.08293 -1.01099 -0.98161 -0.91293 -0.88379 -0.86231 -0.78416 -0.71573 -0.70110 -0.65987 -0.60690 -0.56936 -0.55033 -0.54539 -0.49682 -0.47149 -0.47035 -0.46015 -0.43429 -0.41938 -0.40745 -0.40261 -0.39034 -0.38566 -0.38151 -0.37522 -0.36720 -0.36380 -0.34580 -0.27592 -0.27207 -0.26992 -0.26607 -0.26311 -0.24015 -0.23593 -0.21968 -0.13866 -0.05676 -0.04753 0.00363 0.03019 0.05365 0.07854 0.08212 0.08551 0.09341 0.09794 0.11747 0.11986 0.13321 0.14902 0.15014 0.16774 0.17493 0.17907 0.18998 0.20217 0.20452 0.22740 0.23002 0.24474 0.26190 0.27466 0.28745 0.29252 0.30283 0.30455 0.31311 0.33938 0.35743 0.37070 0.38638 0.40187 0.42541 0.42820 0.45015 0.48733 0.51040 0.52214 0.52574 0.56001 0.57304 0.57416 0.58945 0.59616 0.60743 0.65115 0.66506 0.68681 0.70813 0.71312 0.71927 0.73911 0.76469 0.77449 0.79409 0.82209 0.83703 0.85944 0.88010 0.89335 0.91239 0.94255 0.95758 0.97721 1.01845 1.04341 1.06172 1.08064 1.08602 1.10943 1.12148 1.15131 1.17048 1.25039 1.33710 1.35511 1.37926 1.63178 1.64483 1.67153 5.88583 5.89700 5.90925 8.62530 22.31136 22.37414 22.46203 22.52242 22.57625 31.27071 31.41410 31.43781 31.45994 41.47398 41.50748 41.52650 217.49600 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 Cl O O O N N N N C C C C C H H H H H H H H H -0.074594 -0.230847 -0.192441 -0.231801 -0.394214 -0.473560 -0.166834 0.036046 -0.327448 -0.551552 0.324806 0.371309 -0.619768 0.269495 0.251089 0.311586 0.283368 0.272285 0.343805 0.278404 0.260994 0.259870 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N N N N C C C C C -0.074594 -0.230847 -0.192441 -0.231801 -0.082628 -0.129754 -0.166834 0.036046 0.193135 0.004101 0.324806 0.371309 0.179500 0.00000 -4.04621591e-01 4.20683487e-01 1.67075776e-01 1.37150506e+02 4.05425861e+00 1.22945647e+02 -6.61056761e+00 8.00055494e+00 6.25138419e+01 -4.3650 -0.0015 0.0025 0.0025 2.8076 6.3189 13.7959 38.2989 48.1395 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 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