Gaussian 09 GINC-KIMIK2021 CBGUSER 000254311 EM64L-G09RevD.01 14-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 205.55419999999992 0 1 AuxInfo=1/0/N:9,12,13,7,8,6,10,11,14,1,5,2,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClOOO1NC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s2s8s10;s9s10;s1s7;s3s4s10;s7;s7;s5;s8;s9;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4986.inp" -scrdir="/scratch/" chk=000254311.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 000254311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 12 13 13 13 11 23 14 24 14 6 7 17 8 9 13 15 16 11 18 12 19 11 12 14 20 21 22 1.7886 1.3484 1.0332 1.3733 0.998 1.2281 1.3936 1.4768 1.0227 1.4088 1.4297 1.5292 1.118 1.1174 1.3993 1.087 1.3785 1.0854 1.425 1.4145 1.4425 1.0958 1.1082 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 6 6 7 5 5 8 5 5 5 13 13 15 6 6 11 6 6 12 11 11 12 2 2 8 9 9 10 1 1 1 7 7 21 3 3 4 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 23 24 7 17 17 8 9 9 13 15 16 15 16 16 11 18 18 12 19 19 12 14 14 8 10 10 10 20 20 7 21 22 21 22 22 4 10 10 113.2076 111.6004 122.3185 117.802 114.3106 118.1694 121.7043 120.0386 112.432 107.644 110.1878 110.4157 109.7746 106.1795 118.9982 122.2161 118.783 119.9185 119.9479 120.126 117.9553 119.4321 122.6125 115.7781 122.5879 121.633 121.448 120.5256 118.0262 108.9102 107.6629 107.8646 112.2233 111.7479 108.2607 118.5577 114.6389 126.8033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 7 7 17 17 6 6 6 17 17 17 5 5 9 9 5 5 8 8 5 5 5 15 15 15 16 16 16 6 6 18 18 6 6 19 19 12 12 14 14 11 11 14 14 11 11 12 12 2 2 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 14 14 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 8 10 4 10 8 9 8 9 13 15 16 13 15 16 11 18 11 18 12 19 12 19 1 21 22 1 21 22 1 21 22 2 10 2 10 10 20 10 20 2 8 2 8 9 20 9 20 3 4 3 4 179.8083 0.1638 -0.1114 179.933 -167.1714 16.2349 -15.0067 168.3996 82.9876 -155.1879 -39.8162 -70.062 51.7625 167.1342 -175.5991 3.7985 1.0533 -179.5491 175.5855 -3.4152 -0.9456 -179.9463 64.537 -54.5691 -176.3995 -55.6981 -174.8042 63.3654 -172.4271 68.4668 -53.3636 179.6035 -0.7482 0.1851 179.8333 0.509 -179.6533 179.5079 -0.6543 179.9359 0.3118 -0.1092 -179.7333 -0.1906 179.9678 179.8561 0.0144 179.9698 0.0186 -0.0775 179.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5244 LenP2D= 17625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.89D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00418 0.00897 0.01600 0.01748 0.01753 0.01810 0.01908 0.01975 0.02017 0.02035 0.02045 0.02103 0.02109 0.02187 0.03160 0.03968 0.04339 0.05470 0.05840 0.07924 0.09652 0.13240 0.14937 0.15636 0.15978 0.16000 0.16010 0.16052 0.16136 0.18247 0.20465 0.21928 0.22391 0.22723 0.22927 0.23648 0.24688 0.25046 0.25802 0.27231 0.29199 0.29843 0.31763 0.32072 0.32791 0.32997 0.34150 0.34970 0.35156 0.35346 0.35592 0.40033 0.40720 0.41016 0.41887 0.43817 0.44360 0.45611 0.47955 0.48430 0.48706 0.50956 0.58297 0.70370 0.84730 RFO step: Lambda=-1.14489054D-06. 1 2 3 0.00142905 0.00000272 0.00000000 0.00000632 0.00000611 0.00000611 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.57768 2.60563 1.93253 2.63463 1.87900 2.42488 2.63163 2.76052 1.92858 2.68640 2.71808 2.90529 2.08741 2.09225 2.65610 2.06899 2.63878 2.06593 2.73064 2.68933 2.74177 2.06775 2.07814 2.08043 1.88601 1.89309 2.18765 2.03996 2.02893 2.07379 2.12848 2.08078 1.99749 1.89473 1.91586 1.90150 1.89064 1.85864 2.10787 2.11298 2.06232 2.09158 2.10967 2.08194 2.06552 2.07024 2.14742 2.06345 2.12242 2.09732 2.12329 2.09765 2.06223 1.91336 1.84019 1.84227 1.96569 1.95496 1.93945 2.09168 2.02007 2.17143 3.13914 -0.00297 -0.00154 -3.13960 -3.04093 0.11795 -0.15547 3.00340 1.40774 -2.74734 -0.72216 -1.47915 0.64895 2.67413 -3.12260 0.01588 0.00219 3.14067 3.11930 -0.02237 -0.00494 3.13657 1.14708 -0.89581 -3.09715 -0.97732 -3.02022 1.06164 -2.99249 1.24780 -0.95354 -3.14080 0.00129 0.00382 -3.13727 0.00423 3.14138 -3.13728 -0.00013 3.14005 -0.00206 0.00172 -3.14039 -0.00073 -3.13797 3.13745 0.00021 3.13559 -0.00229 -0.00258 -3.14046 -0.00021 0.00020 -0.00021 0.00012 0.00003 0.00023 -0.00012 -0.00016 0.00001 -0.00001 -0.00008 0.00007 0.00000 0.00001 -0.00012 0.00003 0.00005 0.00004 -0.00008 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00022 -0.00007 -0.00006 0.00000 0.00006 0.00007 -0.00007 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00009 0.00007 0.00006 -0.00008 0.00002 -0.00003 0.00001 0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00007 0.00003 0.00004 0.00013 0.00010 0.00008 -0.00010 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00007 0.00004 0.00008 0.00005 -0.00003 -0.00001 -0.00004 -0.00002 0.00014 -0.00005 0.00015 -0.00004 0.00015 -0.00021 -0.00007 -0.00002 0.00003 -0.00003 0.00003 0.00006 0.00003 -0.00004 -0.00005 -0.00006 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00011 0.00000 0.00001 0.00001 -0.00100 0.00009 -0.00010 -0.00015 -0.00022 -0.00009 0.00007 0.00001 -0.00006 -0.00006 0.00010 0.00002 0.00000 0.00000 -0.00008 0.00001 0.00007 0.00001 0.00001 -0.00002 -0.00014 0.00025 -0.00011 -0.00007 -0.00007 0.00015 0.00005 -0.00004 -0.00001 -0.00018 -0.00005 -0.00010 0.00005 0.00012 0.00012 -0.00030 -0.00003 0.00034 0.00113 0.00072 0.00062 -0.00078 0.00106 0.00104 -0.00062 -0.00064 0.00013 0.00008 0.00010 0.00179 0.00174 0.00176 0.00009 -0.00012 0.00011 -0.00010 -0.00006 -0.00003 -0.00008 -0.00005 -0.00034 -0.00019 -0.00050 -0.00024 -0.00009 -0.00040 -0.00025 -0.00011 -0.00041 -0.00062 -0.00022 -0.00042 -0.00001 0.00016 -0.00008 0.00013 -0.00011 0.00071 0.00029 0.00088 0.00046 -0.00026 -0.00003 -0.00045 -0.00021 0.00124 -0.00023 0.00143 -0.00005 -0.00173 0.00063 -0.00043 0.00033 -0.00007 0.00008 -0.00009 -0.00025 -0.00001 0.00002 0.00010 0.00031 -0.00002 -0.00012 0.00001 0.00011 0.00009 0.00010 0.00000 -0.00007 0.00008 -0.00001 0.00005 0.00003 0.00113 -0.00024 0.00006 0.00005 0.00043 0.00031 -0.00024 -0.00008 0.00017 0.00011 -0.00032 0.00010 -0.00021 0.00016 0.00021 0.00005 -0.00026 -0.00001 -0.00005 0.00006 0.00028 -0.00052 0.00024 0.00012 0.00018 -0.00030 -0.00011 0.00013 -0.00002 0.00088 0.00060 0.00080 -0.00048 -0.00073 -0.00086 0.00059 -0.00022 -0.00036 0.00166 0.00143 0.00150 -0.00191 -0.00168 -0.00098 0.00096 0.00166 0.00038 0.00070 0.00078 -0.00220 -0.00188 -0.00180 0.00049 0.00030 -0.00019 -0.00039 -0.00023 -0.00063 0.00048 0.00007 0.00072 -0.00031 0.00183 0.00039 -0.00063 0.00150 0.00027 -0.00076 0.00137 -0.00065 -0.00042 -0.00046 -0.00024 -0.00013 -0.00052 0.00027 -0.00012 0.00099 0.00075 0.00115 0.00092 -0.00048 -0.00010 -0.00065 -0.00027 0.00286 -0.00074 0.00303 -0.00057 -0.00158 0.00043 -0.00050 0.00030 -0.00004 0.00005 -0.00006 -0.00019 0.00002 -0.00002 0.00004 0.00024 -0.00001 -0.00011 -0.00003 0.00010 0.00008 0.00008 -0.00002 -0.00007 0.00020 -0.00001 0.00006 0.00004 0.00013 -0.00015 0.00000 -0.00006 0.00025 0.00022 -0.00017 -0.00006 0.00010 0.00005 -0.00021 0.00012 -0.00021 0.00016 0.00014 0.00006 -0.00020 0.00000 -0.00003 0.00004 0.00014 -0.00028 0.00013 0.00004 0.00011 -0.00015 -0.00006 0.00010 -0.00004 0.00070 0.00055 0.00070 -0.00043 -0.00060 -0.00074 0.00028 -0.00025 -0.00003 0.00279 0.00215 0.00213 -0.00269 -0.00063 0.00006 0.00033 0.00102 0.00051 0.00077 0.00088 -0.00041 -0.00014 -0.00004 0.00058 0.00018 -0.00008 -0.00049 -0.00029 -0.00066 0.00040 0.00002 0.00038 -0.00050 0.00133 0.00016 -0.00073 0.00110 0.00002 -0.00087 0.00096 -0.00127 -0.00064 -0.00088 -0.00025 0.00003 -0.00060 0.00040 -0.00023 0.00169 0.00104 0.00203 0.00138 -0.00074 -0.00013 -0.00109 -0.00048 0.00410 -0.00097 0.00445 -0.00061 3.57610 2.60606 1.93203 2.63493 1.87896 2.42493 2.63157 2.76033 1.92860 2.68638 2.71813 2.90554 2.08740 2.09215 2.65607 2.06909 2.63887 2.06602 2.73062 2.68926 2.74196 2.06774 2.07820 2.08047 1.88615 1.89293 2.18765 2.03990 2.02918 2.07401 2.12831 2.08072 1.99760 1.89478 1.91565 1.90162 1.89042 1.85880 2.10801 2.11304 2.06213 2.09157 2.10963 2.08198 2.06566 2.06996 2.14756 2.06349 2.12252 2.09717 2.12323 2.09775 2.06220 1.91406 1.84074 1.84297 1.96526 1.95436 1.93871 2.09196 2.01982 2.17140 -3.14126 -0.00081 0.00059 3.14089 -3.04155 0.11801 -0.15514 3.00442 1.40825 -2.74657 -0.72129 -1.47956 0.64881 2.67409 -3.12202 0.01605 0.00211 3.14018 3.11902 -0.02303 -0.00454 3.13659 1.14747 -0.89631 -3.09582 -0.97716 -3.02094 1.06273 -2.99247 1.24693 -0.95258 3.14111 0.00065 0.00294 -3.13752 0.00426 3.14079 -3.13688 -0.00036 -3.14144 -0.00102 0.00375 -3.13901 -0.00147 -3.13810 3.13635 -0.00027 3.13969 -0.00326 0.00188 -3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000067 0.007444 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.932765e-06 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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 12 13 13 13 11 23 14 24 14 6 7 17 8 9 13 15 16 11 18 12 19 11 12 14 20 21 22 1.8932 1.3788 1.0227 1.3942 0.9943 1.2832 1.3926 1.4608 1.0206 1.4216 1.4383 1.5374 1.1046 1.1072 1.4055 1.0949 1.3964 1.0932 1.445 1.4231 1.4509 1.0942 1.0997 1.1009 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 14 6 6 7 5 5 8 5 5 5 13 13 15 6 6 11 6 6 12 11 11 12 2 2 8 9 9 10 1 1 1 7 7 21 3 3 4 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 23 24 7 17 17 8 9 9 13 15 16 15 16 16 11 18 18 12 19 19 12 14 14 8 10 10 10 20 20 7 21 22 21 22 22 4 10 10 108.0607 108.4661 125.3433 116.8812 116.2489 118.8195 121.9531 119.2201 114.448 108.56 109.7705 108.9479 108.3255 106.4924 120.7723 121.065 118.1625 119.8384 120.8749 119.2867 118.3457 118.6157 123.0383 118.2271 121.6055 120.1674 121.6555 120.1867 118.1573 109.6275 105.435 105.5544 112.6255 112.0109 111.1222 119.8444 115.7416 124.4137 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 23 23 24 24 7 7 17 17 6 6 6 17 17 17 5 5 9 9 5 5 8 8 5 5 5 15 15 15 16 16 16 6 6 18 18 6 6 19 19 12 12 14 14 11 11 14 14 11 11 12 2 2 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 11 11 14 14 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 8 10 4 10 8 9 8 9 13 15 16 13 15 16 11 18 11 18 12 19 12 19 1 21 22 1 21 22 1 21 22 2 10 2 10 10 20 10 20 2 8 2 8 9 20 9 20 3 4 3 -180.1406 -0.1699 -0.0883 180.114 -174.2322 6.758 -8.9079 172.0823 80.6575 -157.4109 -41.3769 -84.7493 37.1822 153.2163 -178.9116 0.9097 0.1257 179.947 178.7229 -1.2819 -0.2831 179.7121 65.7231 -51.3263 -177.4535 -55.9962 -173.0456 60.8272 -171.4571 71.4935 -54.6337 180.0451 0.074 0.2188 -179.7523 0.2425 179.9879 -179.7528 -0.0073 -180.0882 -0.1181 0.0986 -179.9313 -0.0419 -179.7923 179.7625 0.0121 179.6562 -0.1311 -0.1478 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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|23 H 1S|2S|24 H 1S|2S 0.74381 1.22407 0.97359 1.01244 1.08072 0.92212 1.79861 1.78792 1.80212 0.22779 0.22834 0.22751 0.86949 0.73710 0.91382 0.87180 0.62767 0.95873 1.13223 0.85952 0.94208 0.89070 1.06691 1.14547 1.26619 0.25414 0.36476 0.50001 1.13228 0.85947 0.94728 0.88094 1.07650 1.12562 1.26895 0.29777 0.34362 0.50878 1.13240 0.85932 0.96128 0.85487 1.18315 1.16303 1.07778 0.34117 0.33189 0.40442 1.15912 0.83118 0.81695 0.75337 0.94229 0.96438 1.20280 0.08304 0.15294 0.47893 1.17445 0.81406 0.77412 0.29204 0.84288 0.95546 0.76397 -0.09264 -0.25477 0.16630 1.17432 0.81429 0.73027 0.62895 0.86976 0.87468 0.88632 0.14358 0.19595 0.08918 1.17420 0.81413 0.73876 0.54975 0.89883 0.92714 0.85392 0.19151 0.16992 0.26984 1.17424 0.81413 0.74225 0.50977 0.92848 0.90169 0.83665 0.11252 0.08247 0.28044 1.17413 0.81403 0.74058 0.41812 0.88518 0.91116 0.88961 -0.02024 -0.14912 0.26819 1.17444 0.81384 0.77960 0.30047 0.91348 0.84468 0.78326 0.01011 -0.00267 0.17685 1.17439 0.81394 0.75354 0.57179 0.92886 0.94784 0.73697 0.03423 0.15112 0.21525 1.17436 0.81415 0.73330 0.75177 0.91879 0.79771 0.91746 0.23691 0.10777 0.14077 1.17452 0.81385 0.80514 0.16429 0.93794 0.79670 0.75884 0.14098 0.08272 0.16683 0.50633 0.23366 0.50894 0.26705 0.49471 0.20464 0.51247 0.22823 0.52070 0.25924 0.51162 0.21981 0.50609 0.20716 0.50821 0.22515 0.43741 0.16639 0.46833 0.14648 2.4028 -3.2759 0.3830 4.0806 -82.5424 -85.9196 -91.9461 0.6307 5.3590 2.8158 4.2603 0.8831 -5.1434 0.6307 5.3590 2.8158 -168.3593 -19.2812 57.1490 -29.8029 -65.4660 35.6293 -49.3107 -5.4995 19.6809 2.9673 -4786.7252 -734.5081 -334.0434 -9.9010 286.1532 -46.1618 4.1473 140.7179 4.4312 -817.2240 -869.5990 -179.5594 64.3892 55.5209 -28.5570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:9,12,13,7,8,6,10,11,14,1,5,2,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClOOO1NC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s2s8s10;s9s10;s1s7;s3s4s10;s7;s7;s5;s8;s9;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.232322 0.000000 8.800545 4.254997 0.000000 8.909071 2.597243 2.317524 0.000000 3.273417 4.811634 6.467217 6.481590 0.000000 4.264328 3.700253 5.098627 5.122800 1.392598 0.000000 2.811291 6.181138 7.228647 7.608764 1.460802 2.535126 0.000000 5.085204 2.389562 4.880273 4.280370 2.422572 1.421582 3.803652 0.000000 4.949875 4.221735 4.229352 4.880978 2.475538 1.438348 3.002350 2.466997 0.000000 6.780443 2.465264 2.409533 2.419925 4.251335 2.859152 5.250581 2.470797 2.461917 0.000000 6.286974 1.378841 3.731766 2.875820 3.714956 2.457849 4.989278 1.405547 2.843251 1.444992 0.000000 6.168680 3.738146 2.832979 3.712684 3.736669 2.453040 4.397227 2.827254 1.396385 1.423130 2.462931 0.000000 1.893225 6.823280 7.614608 8.119363 2.521222 3.340430 1.537415 4.551505 3.583853 5.792711 5.636445 4.878860 0.000000 8.144805 2.864197 1.394184 1.283193 5.701123 4.309378 6.682849 3.780890 3.803722 1.450880 2.490227 2.526222 7.164452 0.000000 2.932369 6.883980 8.220206 8.491930 2.093159 3.381897 1.104608 4.501457 4.009949 6.178628 5.782141 5.396579 2.164871 7.621069 0.000000 3.788027 6.420203 6.881373 7.539644 2.110433 2.752094 1.107172 4.133789 2.735997 5.134655 5.136296 4.084812 2.158670 6.508208 1.772110 0.000000 3.152686 4.840054 7.119063 6.831866 1.020562 2.065447 2.119952 2.566678 3.370193 4.788130 3.966892 4.516008 3.009442 6.207891 2.351952 2.975734 0.000000 5.065146 2.586518 5.840054 4.919048 2.672849 2.196793 4.129973 1.094864 3.469731 3.452300 2.151027 3.921928 4.901465 4.640233 4.619319 4.660135 2.376701 0.000000 4.808060 5.314970 4.859708 5.834333 2.747255 2.208597 2.698605 3.464402 1.093245 3.443654 3.936433 2.153748 3.151024 4.678048 3.716218 2.139659 3.750343 4.387372 0.000000 6.870667 4.623397 2.473094 4.023242 4.633868 3.449477 5.064093 3.921353 2.164194 2.166161 3.448941 1.094208 5.425133 2.742063 6.083225 4.578310 5.487416 5.015917 2.481379 0.000000 2.429378 6.384131 6.850212 7.450331 2.773317 3.135214 2.207678 4.290366 3.123675 5.179761 5.177932 4.253151 1.099705 6.471524 3.099313 2.605250 3.371118 4.796009 2.744845 4.729793 0.000000 2.431899 7.864740 8.334343 9.035105 3.471040 4.305364 2.200989 5.586774 4.347759 6.672748 6.637466 5.625728 1.100917 8.013580 2.534518 2.487169 3.978800 5.966074 3.687306 6.023931 1.814918 0.000000 8.054742 1.022653 3.670463 1.683641 5.634146 4.411906 6.940190 3.234157 4.658139 2.466736 1.954824 3.878051 7.535530 2.303310 7.707830 7.075776 5.763599 3.581707 5.731514 4.581181 7.001889 8.546315 0.000000 9.726363 4.714587 0.994324 2.353844 7.408360 6.027820 8.210171 5.688031 5.214650 3.245731 4.438545 3.819122 8.585851 1.952079 9.196030 7.872470 8.019362 6.585116 5.853096 3.446389 7.800898 9.312420 3.958745 0.000000 1.4205751 0.2371127 0.2197505 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= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5232 LenP2D= 17505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.05D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 159 159 159 160 160 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1088.35301427632 -1088.38307746636 -0.030063190032 -1088.53778980374 -0.154712337388 -1088.48506138697 0.052728416773 -1088.59507838195 -0.110016994983 -1088.59846035461 -0.003381972653 -1088.59866641302 -0.000206058416 -1088.59876525933 -0.000098846304 -1088.59877566911 -0.000010409783 -1088.59863681922 0.000138849885 -1088.59863661450 0.000000204724 -1088.59863706676 -0.000000452262 -1088.59863714542 -0.000000078652 -1088.59863717761 -0.000000032192 -1088.59863717862 -0.000000001009 -1088.59863717865 -0.000000000037 -1088.59863717868 -0.000000000023 -1088.59863717868 -0.000000000003 -1088.59863718 18 1.084940984717e+03 -4.457157575259e+03 1.336541171506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.45322872e-01 -1.28883110e+00 1.50688849e-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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019144027 0.031687625 -0.011287245 -0.034561241 0.025880540 -0.004099112 -0.003967988 -0.028890562 -0.002638766 -0.042180517 0.061155492 -0.002991505 0.007924828 -0.011850828 -0.003073480 0.008408091 0.005524199 0.005532681 -0.003111398 -0.000498212 0.014228654 -0.001481005 -0.006922227 -0.001023624 0.010403605 0.000512256 0.001899188 0.003102066 -0.004087154 0.000747523 0.005878295 -0.003186151 -0.000548109 -0.010719980 -0.009200674 -0.003130474 -0.012544193 -0.033237871 0.000011863 0.029873947 -0.035994033 0.002641002 -0.003684200 -0.002315117 -0.006788085 0.002941231 0.008358400 -0.002018818 -0.002247404 0.000316883 0.001459891 0.001453787 0.004071768 0.000963698 0.001039732 -0.004727955 -0.000294029 0.000642105 0.001132403 0.000173249 0.001467760 0.000880867 0.004688335 -0.001024936 0.002043369 0.001651396 0.017941207 -0.005097268 0.002706823 0.005302185 0.004444250 0.001188944 0.061155492 0.014366348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.61183615559 -1088.61186701480 -0.000030859215 -1088.61186442828 0.000002586525 -1088.61186775555 -0.000003327274 -1088.61186779175 -0.000000036202 -1088.61186781383 -0.000000022078 -1088.61186781583 -0.000000002001 -1088.61186781589 -0.000000000053 -1088.61186781592 -0.000000000036 -1088.61186781593 -0.000000000010 -1088.61186782 10 1.084394001475e+03 -4.431494330986e+03 1.324004240841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699236 -18.814200 -18.777371 -18.769973 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57.403790 57.400207 57.384388 57.395563 57.399955 57.382084 80.071077 105.853219 105.840935 105.845868 561.686869 1.084394001475D+03 PT1194.800S 2018-02-14T11:03:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O N C C C C C C C C C H H H H H H H H H H -0.007656 -0.422009 -0.441200 -0.309298 -0.385012 0.564132 -0.407302 -0.587986 -0.382638 0.068348 0.205947 -0.327922 -0.592985 0.158185 0.260017 0.224012 0.300655 0.259297 0.220058 0.268568 0.286752 0.266645 0.396204 0.385188 0.00000 -10.04035 -9.98036 -9.97274 -9.97224 -9.96866 -9.92357 -9.92279 -9.91321 -9.90563 -9.17788 -7.00360 -6.99018 -6.98975 -1.02005 -0.96790 -0.93123 -0.88303 -0.78937 -0.77433 -0.71459 -0.68506 -0.67762 -0.61391 -0.58239 -0.57055 -0.54743 -0.50913 -0.48840 -0.47169 -0.45005 -0.43146 -0.42627 -0.41358 -0.40910 -0.40418 -0.39070 -0.38384 -0.36702 -0.35805 -0.34871 -0.34193 -0.33619 -0.31829 -0.30092 -0.27734 -0.27332 -0.26611 -0.26365 -0.23996 -0.20513 -0.19346 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-0.00004 -0.00064 -0.00407 -0.00101 -0.00677 0.00460 0.00277 0.00070 0.00912 0.01047 -0.00253 -0.00064 -0.02849 0.01590 -0.00265 -0.00013 0.00000 0.00044 -0.00004 0.00002 0.00016 -0.00144 0.00042 0.00007 0.00037 0.00012 0.00087 0.00123 0.00053 0.00046 0.00007 -0.00002 0.00001 -0.00002 0.00839 0.00362 0.00541 -0.00278 0.00722 -0.00871 0.01197 0.01141 -0.01162 0.03715 0.03128 -0.05890 -0.03480 -0.02407 -0.05843 -0.02223 0.05490 -0.01221 0.03956 0.00454 0.02830 0.00283 -0.01642 0.02138 0.02335 0.00849 -0.01507 -0.06684 0.05518 0.00120 -0.00322 -0.00012 -0.00077 -0.00102 -0.00069 -0.03444 -0.00001 -0.00079 0.00087 0.00140 -0.00058 0.00081 1.31906 -0.03478 -0.06629 -0.02041 0.02871 0.17992 -0.15391 0.36719 0.39258 0.20920 -0.49507 -0.38861 0.03909 -0.04608 0.03086 0.30499 0.44083 0.29406 -0.24298 0.27584 0.39798 0.19563 0.33470 -0.24967 -0.11634 -0.23865 0.19257 -0.00329 0.05161 0.03921 -0.17830 -0.27307 0.40270 0.03372 -0.00466 -0.21656 0.21862 -0.12640 0.35103 -0.02507 -0.40784 -0.16929 -0.46158 0.19688 -0.10314 -0.01258 0.07991 0.17453 0.10166 -0.00134 0.18658 -0.00456 -0.04755 0.01623 -0.18307 0.01935 -0.11388 0.19967 -0.11447 0.49126 0.27397 0.00420 -0.66649 -1.08379 1.03291 0.40554 -0.39127 0.23720 0.04213 -0.13154 0.67132 -0.42176 0.34437 0.62643 0.12316 0.59651 -0.29523 0.06063 -0.22469 -0.56538 0.04922 -0.35241 0.42890 0.06057 0.08672 -0.04302 -0.10361 -0.09865 0.33823 -0.00005 0.00196 0.00088 -0.00228 -0.00477 -0.02592 0.00242 0.07013 -0.03809 -0.01497 -0.01091 -0.05832 -0.00681 -0.02722 -0.00928 -0.01069 -0.00351 0.00242 -0.00098 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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|23 H 1S|2S|24 H 1S|2S 0.74383 1.22404 0.97389 1.01262 1.08082 0.92977 1.79860 1.78861 1.80018 0.22818 0.22881 0.22800 0.86480 0.73929 0.88509 0.90147 0.69098 0.94308 1.13229 0.85945 0.94664 0.89856 1.06522 1.13518 1.26020 0.24102 0.37305 0.50223 1.13234 0.85940 0.95190 0.89075 1.07129 1.11392 1.26648 0.28960 0.35263 0.50389 1.13249 0.85925 0.96306 0.88198 1.17860 1.12092 1.08711 0.37259 0.32276 0.42664 1.15907 0.83125 0.81363 0.73737 0.94574 0.97205 1.20698 0.08511 0.16178 0.47960 1.17446 0.81408 0.77351 0.29837 0.84005 0.94811 0.76422 -0.08880 -0.24757 0.16880 1.17429 0.81432 0.73284 0.61356 0.87067 0.88452 0.89029 0.13616 0.19359 0.08468 1.17422 0.81415 0.73794 0.55670 0.89524 0.92008 0.85209 0.18914 0.15529 0.27223 1.17427 0.81416 0.74168 0.52514 0.92082 0.89652 0.83171 0.11395 0.08694 0.28230 1.17418 0.81405 0.74093 0.43332 0.87901 0.90468 0.88124 -0.03544 -0.15608 0.26643 1.17449 0.81388 0.77625 0.33307 0.90434 0.83509 0.77784 -0.00017 0.00997 0.17890 1.17441 0.81396 0.75389 0.57959 0.92096 0.94308 0.73690 0.04256 0.14619 0.21775 1.17448 0.81411 0.73663 0.76231 0.91325 0.77275 0.89373 0.22711 0.12372 0.13296 1.17461 0.81388 0.80225 0.22032 0.92173 0.78009 0.74561 0.13431 0.06909 0.17555 0.51090 0.22833 0.51121 0.26013 0.49526 0.19405 0.50957 0.24056 0.51702 0.25952 0.51223 0.22215 0.50916 0.20328 0.50946 0.22600 0.44469 0.16883 0.47136 0.14175 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 Cl O O O N C C C C C C C C C H H H H H H H H H H -0.062077 -0.413835 -0.432207 -0.345391 -0.392567 0.554778 -0.394912 -0.567073 -0.387487 0.097675 0.196336 -0.329298 -0.551051 0.162547 0.260774 0.228662 0.310692 0.249873 0.223463 0.265625 0.287560 0.264536 0.386481 0.386897 0.00000 1.09904273e+00 -1.45036591e+00 3.88946876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7935 -3.6865 0.9886 4.7298 -84.3585 -86.7387 -92.7235 1.7910 8.7244 3.1980 3.5817 1.2015 -4.7833 1.7910 8.7244 3.1980 -167.5475 -19.1869 69.2245 -21.2971 -69.4628 48.5661 -52.0963 -4.3354 22.0281 3.8436 -4931.2297 -741.6732 -393.1040 29.3453 400.6369 -9.8364 -9.7545 199.7512 -11.8551 -846.7908 -914.1645 -186.7417 60.0121 69.1452 -13.5723 0 -1088.6118678 5.485E-9 1.163E-4 2.6629371,0.8933002,-3.5562373,1.3315875,6.4864079,2.3776314 C01 [X(C9H10Cl1N1O3)] 1.0990427 -1.4503659 0.3889469 @ -0.000086602 -0.000189057 0.000065394 -0.000317806 0.000233168 -0.000074977 -0.000042387 -0.000159520 0.000123602 -0.000200906 0.000136253 0.000069419 0.000040718 -0.000173901 0.000029436 0.000061700 0.000025127 -0.000039173 -0.000101500 0.000114403 0.000089104 -0.000126890 -0.000086966 -0.000028066 0.000082743 0.000095192 0.000046084 0.000035747 -0.000046479 0.000107673 0.000181259 -0.000228915 0.000000495 -0.000081870 0.000025999 0.000042089 0.000131754 0.000232817 -0.000169050 0.000310558 0.000084002 -0.000384897 -0.000004911 0.000000618 -0.000000664 -0.000036366 -0.000019908 -0.000041408 -0.000025785 0.000021174 -0.000013942 0.000009087 0.000035998 -0.000006443 0.000022138 -0.000029492 -0.000006103 -0.000000461 0.000004728 -0.000001670 -0.000011336 -0.000041151 0.000004675 -0.000019697 -0.000012660 0.000021512 0.000213029 -0.000057299 0.000151884 -0.000032215 0.000035868 0.000015025 205.55419999999992 AuxInfo=1/0/N:9,12,13,7,8,6,10,11,14,1,5,2,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClOOO1NC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s2s8s10;s9s10;s1s7;s3s4s10;s7;s7;s5;s8;s9;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000254311 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:9,12,13,7,8,6,10,11,14,1,5,2,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClOOO1NC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s2s8s10;s9s10;s1s7;s3s4s10;s7;s7;s5;s8;s9;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5552.inp" -scrdir="/scratch/" chk=000254311-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000367 0.000121 0.049560 0.014543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.410347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 934.4842033386 168 388 168 56 56 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 24 24 24 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 0 205.55419999999992 AuxInfo=1/0/N:9,12,13,7,8,6,10,11,14,1,5,2,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClOOO1NC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s2s8s10;s9s10;s1s7;s3s4s10;s7;s7;s5;s8;s9;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.232321 0.000000 8.800544 4.254997 0.000000 8.909070 2.597243 2.317524 0.000000 3.273417 4.811634 6.467217 6.481590 0.000000 4.264328 3.700253 5.098626 5.122800 1.392598 0.000000 2.811290 6.181138 7.228648 7.608764 1.460802 2.535126 0.000000 5.085203 2.389563 4.880274 4.280370 2.422572 1.421582 3.803652 0.000000 4.949875 4.221736 4.229352 4.880978 2.475539 1.438348 3.002350 2.466997 0.000000 6.780443 2.465264 2.409533 2.419925 4.251336 2.859152 5.250582 2.470798 2.461918 0.000000 6.286973 1.378841 3.731766 2.875821 3.714956 2.457849 4.989278 1.405547 2.843251 1.444993 0.000000 6.168680 3.738146 2.832979 3.712684 3.736670 2.453040 4.397227 2.827254 1.396385 1.423130 2.462931 0.000000 1.893225 6.823279 7.614607 8.119363 2.521222 3.340430 1.537414 4.551504 3.583852 5.792711 5.636445 4.878860 0.000000 8.144804 2.864197 1.394184 1.283193 5.701123 4.309378 6.682849 3.780890 3.803722 1.450879 2.490228 2.526221 7.164451 0.000000 2.932369 6.883980 8.220206 8.491930 2.093159 3.381897 1.104608 4.501457 4.009949 6.178628 5.782141 5.396579 2.164872 7.621069 0.000000 3.788027 6.420203 6.881374 7.539644 2.110433 2.752094 1.107173 4.133789 2.735997 5.134656 5.136296 4.084813 2.158670 6.508208 1.772110 0.000000 3.152686 4.840054 7.119063 6.831866 1.020561 2.065448 2.119952 2.566678 3.370193 4.788130 3.966892 4.516009 3.009442 6.207891 2.351952 2.975734 0.000000 5.065146 2.586518 5.840054 4.919048 2.672849 2.196793 4.129973 1.094864 3.469731 3.452300 2.151026 3.921928 4.901465 4.640233 4.619319 4.660135 2.376701 0.000000 4.808059 5.314969 4.859708 5.834334 2.747255 2.208597 2.698605 3.464401 1.093245 3.443654 3.936433 2.153748 3.151024 4.678048 3.716217 2.139658 3.750343 4.387371 0.000000 6.870666 4.623396 2.473094 4.023242 4.633868 3.449476 5.064093 3.921352 2.164193 2.166161 3.448941 1.094207 5.425133 2.742062 6.083225 4.578309 5.487416 5.015916 2.481379 0.000000 2.429377 6.384131 6.850212 7.450331 2.773317 3.135214 2.207678 4.290365 3.123675 5.179761 5.177932 4.253151 1.099705 6.471524 3.099314 2.605250 3.371118 4.796009 2.744845 4.729793 0.000000 2.431900 7.864740 8.334343 9.035106 3.471041 4.305365 2.200989 5.586775 4.347759 6.672749 6.637466 5.625728 1.100918 8.013580 2.534518 2.487169 3.978800 5.966075 3.687306 6.023932 1.814919 0.000000 8.054742 1.022653 3.670463 1.683641 5.634147 4.411905 6.940190 3.234157 4.658139 2.466736 1.954824 3.878051 7.535530 2.303310 7.707830 7.075776 5.763598 3.581707 5.731514 4.581180 7.001889 8.546315 0.000000 9.726363 4.714586 0.994324 2.353843 7.408361 6.027820 8.210172 5.688031 5.214651 3.245730 4.438545 3.819122 8.585851 1.952079 9.196031 7.872470 8.019362 6.585116 5.853097 3.446390 7.800899 9.312420 3.958744 0.000000 C9H10ClNO3 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 0 205.55419999999992 AuxInfo=1/0/N:9,12,13,7,8,6,10,11,14,1,5,2,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClOOO1NC3CC3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s2s8s10;s9s10;s1s7;s3s4s10;s7;s7;s5;s8;s9;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4205749 0.2371127 0.2197505 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= 5886 NPrTT= 29726 LenC2= 5232 LenP2D= 17505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.05D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1088.36976591833 -1088.36960558024 0.000160338087 -1088.53070126411 -0.161095683866 -1088.44783322972 0.082868034384 -1088.60372301009 -0.155889780368 -1088.61103370470 -0.007310694606 -1088.61169077736 -0.000657072664 -1088.61183080752 -0.000140030161 -1088.61184448982 -0.000013682299 -1088.61191259874 -0.000068108916 -1088.61191143912 0.000001159621 -1088.61191304739 -0.000001608275 -1088.61191303543 0.000000011960 -1088.61191306189 -0.000000026463 -1088.61191306465 -0.000000002756 -1088.61191306475 -0.000000000104 -1088.61191306475 0.000000000005 -1088.61191306476 -0.000000000008 -1088.61191306 18 1.084393793918e+03 -4.431493880766e+03 1.324003970445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190892. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.36D-15 1.33D-09 XBig12= 6.66D+02 2.24D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 1.81D+02 2.19D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 8.00D-01 1.10D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 1.02D-03 3.28D-03. 55 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 1.98D-07 4.64D-05. 9 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 1.06D-11 2.72D-07. 2 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 1.51D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.101 3.972 125.017 20.838 -2.360 69.671 421.704 -3.214 267.845 64.245 -9.298 112.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT988.200S 2018-02-14T11:07:54.000+01:00 -100.69925 -18.81420 -18.77737 -18.76997 -14.03781 -10.04035 -9.98036 -9.97274 -9.97224 -9.96866 -9.92357 -9.92280 -9.91321 -9.90563 -9.17790 -7.00362 -6.99020 -6.98976 -1.02005 -0.96790 -0.93123 -0.88303 -0.78938 -0.77433 -0.71459 -0.68506 -0.67762 -0.61391 -0.58239 -0.57055 -0.54743 -0.50913 -0.48840 -0.47169 -0.45005 -0.43146 -0.42627 -0.41358 -0.40910 -0.40418 -0.39070 -0.38384 -0.36702 -0.35805 -0.34871 -0.34193 -0.33619 -0.31829 -0.30092 -0.27734 -0.27332 -0.26612 -0.26366 -0.23996 -0.20513 -0.19346 -0.08248 -0.04478 -0.03336 0.00739 0.03717 0.04908 0.07281 0.08698 0.08931 0.09688 0.11449 0.12007 0.13031 0.14543 0.14855 0.15414 0.16353 0.17923 0.19020 0.20171 0.21832 0.23204 0.24042 0.24706 0.24975 0.25773 0.26546 0.27758 0.29986 0.30172 0.31617 0.31886 0.33651 0.34051 0.35747 0.36617 0.36784 0.38322 0.39236 0.40184 0.40429 0.41697 0.41962 0.43268 0.43667 0.44593 0.46868 0.49313 0.51112 0.51996 0.55329 0.56074 0.59130 0.59604 0.60156 0.61239 0.63126 0.65008 0.68852 0.69768 0.70893 0.71356 0.73710 0.75441 0.76682 0.78047 0.79798 0.82148 0.83529 0.84688 0.89174 0.91728 0.93158 0.93898 0.95735 0.97628 0.99315 1.00359 1.04326 1.06989 1.07722 1.08629 1.10794 1.11945 1.13487 1.15996 1.22231 1.29062 1.32961 1.43363 1.50732 1.57738 1.71656 1.75687 5.89118 5.89801 5.91264 8.62953 22.23882 22.46150 22.48391 22.55287 22.56944 22.57576 22.66183 22.71431 22.76867 31.51045 41.45865 41.53886 41.54638 217.50057 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 Cl O O O N C C C C C C C C C H H H H H H H H H H -0.062030 -0.413825 -0.432200 -0.345379 -0.392508 0.554718 -0.395062 -0.567123 -0.387461 0.097656 0.196219 -0.329096 -0.551065 0.162507 0.260808 0.228684 0.310701 0.249901 0.223457 0.265593 0.287570 0.264547 0.386485 0.386901 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 Cl O O O N C C C C C C C C C -0.062030 -0.027339 -0.045299 -0.345379 -0.081807 0.554718 0.094430 -0.317222 -0.164004 0.097656 0.196219 -0.063503 0.001052 0.162507 0.00000 1.04385909e+00 -1.42668896e+00 5.81368002e-01 2.14100715e+02 3.97158059e+00 1.25017266e+02 2.08378611e+01 -2.36034446e+00 6.96709864e+01 -4.6030 -0.0013 0.0011 0.0020 6.3825 8.2582 26.2141 38.5563 80.8501 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 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 26.0540 38.4714 80.8421 109.0075 120.7741 159.2611 210.5371 235.9339 270.4241 295.7161 335.1416 384.5427 436.0356 444.2391 470.1750 517.3102 538.2090 559.0929 563.0833 592.4803 627.1737 631.8616 677.0859 704.5670 732.6852 742.4035 802.4298 848.7688 854.2599 861.7723 940.4027 949.0871 963.9735 1013.5705 1019.8500 1103.5666 1140.8941 1156.5237 1186.1976 1214.2051 1234.9884 1236.3417 1299.1037 1313.5024 1345.1669 1363.1664 1376.3567 1410.1966 1442.2655 1463.9940 1467.1459 1490.9134 1513.4883 1575.2927 1594.4548 1664.2419 2994.7215 2999.4755 3053.7908 3065.8537 3144.3146 3151.9060 3153.3503 3174.2852 3535.9471 3561.9436 10.4957 7.3827 6.1665 4.2828 6.1516 6.4159 5.0007 5.8051 4.8078 3.6279 6.7063 3.4486 3.1437 2.5895 3.0099 1.7063 4.4718 1.2296 4.2664 4.1853 4.1606 5.1897 3.0567 4.1936 5.6645 3.1488 1.6281 1.6129 1.9877 1.2357 2.5662 2.4385 1.3469 2.5809 2.4488 2.4263 1.7212 1.2069 1.5886 1.7837 1.2512 1.7184 1.1921 1.8306 2.2177 1.6996 2.0627 4.2959 1.0984 1.6569 1.5185 2.0976 3.4923 3.4794 4.8044 4.9768 1.0695 1.0624 1.0651 1.0918 1.1111 1.0876 1.0914 1.0969 1.0641 1.0767 0.0042 0.0064 0.0237 0.0300 0.0529 0.0959 0.1306 0.1904 0.2071 0.1869 0.4438 0.3005 0.3522 0.3011 0.3920 0.2690 0.7632 0.2264 0.7970 0.8656 0.9642 1.2208 0.8257 1.2265 1.7916 1.0225 0.6176 0.6846 0.8546 0.5407 1.3371 1.2942 0.7374 1.5621 1.5006 1.7410 1.3200 0.9511 1.3170 1.5494 1.1244 1.5476 1.1854 1.8608 2.3643 1.8608 2.3022 5.0335 1.3462 2.0923 1.9258 2.7471 4.7132 5.0871 7.1964 8.1215 5.6511 5.6316 5.8520 6.0462 6.4722 6.3662 6.3940 6.5117 7.8385 8.0482 0.4007 1.1330 2.0616 1.5801 1.0994 4.4103 2.0945 0.9802 0.8190 2.3603 8.6257 11.1966 6.0280 49.3513 7.3987 120.1892 22.1256 99.0680 9.2831 10.6571 41.7375 17.6339 40.0900 7.3510 3.7700 0.2697 27.1263 158.8664 46.5759 22.9657 36.6141 8.7552 1.2882 115.8376 159.5011 92.0963 156.8672 1.7466 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