Gaussian 09 GINC-KIMIK2032 CBGUSER 000243573 EM64L-G09RevD.01 20-Jan-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 213.57619999999991 0 1 AuxInfo=1/0/N:11,12,15,7,13,14,6,10,5,8,9,1,4,2,3/E:(5,6)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:23ClO1O1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s5;s5;s2s4;s3s4;s1s6;s6;s7;s8;s9s13;s10s12;s7;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27880.inp" -scrdir="/scratch/" chk=000243573.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 000243573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 13 14 15 10 8 9 5 8 9 6 7 10 11 12 16 13 14 15 17 18 19 15 20 14 21 22 23 1.7252 1.1975 1.1975 1.4445 1.4454 1.4454 1.4115 1.4049 1.4066 1.4881 1.3956 1.0901 1.5179 1.5179 1.3947 1.103 1.103 1.0961 1.3983 1.0899 1.3366 1.0801 1.0801 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 8 4 4 6 5 5 10 5 5 12 2 2 4 3 3 4 1 1 6 6 6 6 17 17 18 7 7 15 8 8 14 9 9 13 10 10 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 6 7 7 10 11 11 12 16 16 4 13 13 4 14 14 6 15 15 17 18 19 18 19 19 15 20 20 14 21 21 13 22 22 12 23 23 124.5149 124.5153 110.9646 120.514 117.9476 121.5384 116.5882 123.6245 119.7873 119.79 120.0083 120.2017 125.7201 129.9034 104.3761 125.7215 129.9021 104.3762 118.7016 118.4185 122.8799 110.9934 110.9805 113.6953 106.7423 107.0325 107.0439 120.1989 119.9356 119.8655 110.1412 119.871 129.9878 110.1411 119.8708 129.988 119.0047 120.4101 120.5852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 8 8 9 9 5 5 9 9 5 5 8 8 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 10 10 10 5 5 16 16 2 2 4 4 3 3 4 4 1 1 6 6 7 7 20 20 8 8 21 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 14 14 14 14 6 7 6 7 2 13 2 13 3 14 3 14 10 11 10 11 12 16 12 16 1 15 1 15 17 18 19 17 18 19 15 20 15 20 14 21 14 21 13 22 13 22 12 23 12 23 10 23 10 23 9 22 9 22 -89.6756 90.3248 89.4151 -90.5846 -0.6865 179.4861 -179.8841 0.2885 0.6542 -179.4893 179.8518 -0.2917 -179.9904 -0.0002 0.0092 179.9995 179.9977 -0.0036 -0.002 179.9967 179.9839 -0.0108 -0.0067 179.9985 120.852 -120.6187 0.1192 -59.1581 59.3712 -179.8908 -0.0042 179.9974 179.997 -0.0013 -179.9878 -0.0716 -0.1705 179.7458 -179.9721 0.108 0.1797 -179.7402 -179.9897 0.009 0.005 -179.9963 0.0028 -179.9959 -179.9989 0.0024 -0.0057 179.9036 -179.911 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5603 LenP2D= 19152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.38D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00926 0.00963 0.01017 0.01302 0.01606 0.01697 0.01904 0.02066 0.02086 0.02093 0.02105 0.02127 0.02134 0.02141 0.02897 0.04384 0.04732 0.07343 0.07434 0.14983 0.15682 0.15903 0.15981 0.16003 0.16003 0.16047 0.16380 0.18435 0.22089 0.22714 0.23275 0.23949 0.24488 0.25020 0.25059 0.25160 0.26680 0.27728 0.29505 0.30614 0.32857 0.33140 0.33320 0.33861 0.34586 0.34684 0.34819 0.34958 0.35814 0.35980 0.36591 0.37860 0.39483 0.42306 0.43241 0.45529 0.45881 0.48822 0.50223 0.55709 0.80832 1.05935 RFO step: Lambda=-2.36631524D-07. 1 2 0.00054426 0.00000020 0.00000039 0.00000037 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 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.45941 2.36718 2.36613 2.72220 2.70517 2.71089 2.69654 2.67082 2.67766 2.85834 2.66135 2.06671 2.84728 2.84678 2.65928 2.08883 2.08120 2.08538 2.66745 2.06764 2.56956 2.05998 2.05995 2.06641 2.18834 2.17851 1.91432 2.08984 2.06183 2.13149 2.01667 2.12654 2.13993 2.09299 2.08487 2.10533 2.20011 2.23084 1.85220 2.19978 2.23200 1.85140 2.08289 2.04132 2.15896 1.93078 1.93722 1.93653 1.88434 1.87682 1.89618 2.09166 2.09991 2.09155 1.90366 2.12026 2.25922 1.90287 2.12067 2.25965 2.07398 2.09648 2.11272 -1.08332 2.06486 2.13357 -1.00143 0.03245 -3.10015 3.10840 -0.02420 -0.04077 3.09967 -3.11717 0.02327 3.11411 -0.03704 -0.03435 3.09768 -3.13570 0.00878 0.01266 -3.12605 -3.11797 0.03018 0.03327 -3.10177 1.53635 -2.65541 -0.54522 -1.61548 0.47594 2.58614 0.01572 -3.13820 -3.12879 0.00047 -3.11658 0.01537 0.01581 -3.13542 3.12731 -0.01104 -0.01311 3.13173 -3.13901 -0.00012 -0.00382 3.13506 -0.02002 3.12431 3.13384 -0.00502 -0.00163 3.13637 -3.13259 0.00542 0.00013 -0.00004 -0.00013 0.00002 -0.00002 0.00006 0.00015 -0.00001 -0.00004 -0.00004 0.00005 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 0.00001 0.00008 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00009 -0.00009 0.00000 -0.00004 0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00005 -0.00001 0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00045 -0.00003 -0.00002 0.00007 0.00008 -0.00001 0.00017 -0.00001 -0.00008 -0.00010 0.00006 0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00007 -0.00001 0.00008 0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00022 -0.00018 -0.00005 -0.00012 0.00033 -0.00021 0.00007 -0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00004 -0.00027 0.00002 0.00025 0.00003 -0.00005 0.00010 -0.00017 0.00013 -0.00005 -0.00001 -0.00004 0.00005 0.00001 0.00008 -0.00008 0.00003 0.00006 -0.00009 -0.00015 0.00008 0.00007 -0.00015 -0.00012 0.00001 0.00004 -0.00029 -0.00009 -0.00043 -0.00023 0.00059 0.00010 0.00074 0.00024 -0.00016 -0.00018 -0.00019 -0.00021 0.00006 -0.00004 0.00008 -0.00001 -0.00015 0.00016 -0.00013 0.00018 0.00150 0.00128 0.00125 0.00147 0.00125 0.00123 0.00006 -0.00006 0.00016 0.00004 0.00033 0.00028 0.00013 0.00008 -0.00067 -0.00059 -0.00016 -0.00008 0.00028 0.00020 -0.00002 -0.00011 -0.00009 -0.00001 0.00003 0.00011 0.00002 -0.00007 0.00007 -0.00001 0.00009 0.00001 -0.00008 -0.00005 -0.00021 0.00014 0.00006 -0.00003 -0.00001 -0.00005 0.00003 0.00003 0.00005 -0.00001 0.00005 0.00012 -0.00004 0.00003 0.00005 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00009 -0.00013 0.00004 -0.00009 -0.00001 0.00009 -0.00005 -0.00017 0.00023 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00010 0.00015 -0.00004 0.00007 -0.00006 -0.00001 0.00006 0.00017 -0.00012 0.00011 -0.00029 0.00006 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00006 -0.00004 0.00003 -0.00004 0.00001 -0.00031 -0.00014 -0.00048 -0.00031 -0.00065 -0.00037 -0.00051 -0.00023 0.00060 0.00044 0.00045 0.00029 0.00033 0.00020 0.00015 0.00002 -0.00032 -0.00016 -0.00014 0.00002 -0.00017 -0.00007 -0.00004 0.00005 -0.00148 -0.00119 -0.00108 -0.00161 -0.00133 -0.00121 0.00005 0.00019 -0.00011 0.00002 0.00036 0.00050 0.00008 0.00022 -0.00041 -0.00041 -0.00024 -0.00024 0.00008 -0.00002 -0.00001 -0.00011 0.00002 0.00013 -0.00011 -0.00001 0.00010 0.00010 -0.00005 -0.00005 0.00053 -0.00002 -0.00010 0.00002 -0.00012 0.00013 0.00023 -0.00005 -0.00009 -0.00015 0.00009 0.00004 0.00005 0.00001 0.00002 0.00008 0.00003 0.00001 0.00013 0.00004 0.00004 0.00006 0.00006 -0.00003 0.00007 -0.00015 0.00008 0.00014 -0.00019 0.00005 -0.00018 0.00016 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00010 0.00018 -0.00008 -0.00020 -0.00004 0.00024 0.00010 0.00012 -0.00002 -0.00006 -0.00016 0.00001 -0.00002 -0.00008 0.00010 0.00002 0.00008 -0.00010 0.00001 0.00011 -0.00012 -0.00013 0.00005 0.00008 -0.00046 -0.00026 -0.00047 -0.00027 -0.00093 -0.00046 -0.00094 -0.00047 0.00120 0.00054 0.00119 0.00053 0.00017 0.00002 -0.00004 -0.00019 -0.00026 -0.00019 -0.00006 0.00001 -0.00032 0.00009 -0.00017 0.00024 0.00002 0.00009 0.00017 -0.00014 -0.00007 0.00001 0.00011 0.00012 0.00005 0.00006 0.00069 0.00078 0.00021 0.00030 -0.00107 -0.00099 -0.00040 -0.00032 0.00036 0.00018 -0.00004 -0.00022 -0.00007 0.00012 -0.00008 0.00011 0.00012 0.00003 0.00002 -0.00007 3.45995 2.36716 2.36603 2.72221 2.70505 2.71102 2.69677 2.67077 2.67757 2.85819 2.66144 2.06675 2.84733 2.84679 2.65930 2.08891 2.08122 2.08539 2.66758 2.06767 2.56960 2.06004 2.06001 2.06638 2.18841 2.17836 1.91440 2.08998 2.06164 2.13154 2.01649 2.12670 2.13995 2.09301 2.08488 2.10529 2.20012 2.23086 1.85216 2.19968 2.23219 1.85132 2.08269 2.04127 2.15920 1.93087 1.93735 1.93652 1.88428 1.87666 1.89619 2.09164 2.09983 2.09165 1.90368 2.12034 2.25912 1.90287 2.12078 2.25952 2.07385 2.09653 2.11280 -1.08379 2.06460 2.13310 -1.00170 0.03152 -3.10062 3.10747 -0.02467 -0.03957 3.10021 -3.11598 0.02380 3.11428 -0.03703 -0.03439 3.09749 -3.13595 0.00859 0.01260 -3.12604 -3.11829 0.03026 0.03310 -3.10154 1.53637 -2.65532 -0.54504 -1.61562 0.47587 2.58615 0.01583 -3.13808 -3.12875 0.00053 -3.11589 0.01615 0.01602 -3.13512 3.12623 -0.01203 -0.01351 3.13141 -3.13864 0.00006 -0.00386 3.13484 -0.02009 3.12442 3.13376 -0.00491 -0.00152 3.13640 -3.13257 0.00535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000033 0.003225 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.850217e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 13 14 15 10 8 9 5 8 9 6 7 10 11 12 16 13 14 15 17 18 19 15 20 14 21 22 23 1.8306 1.2527 1.2521 1.4405 1.4315 1.4345 1.4269 1.4133 1.417 1.5126 1.4083 1.0937 1.5067 1.5065 1.4072 1.1054 1.1013 1.1035 1.4116 1.0941 1.3598 1.0901 1.0901 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 8 4 4 6 5 5 10 5 5 12 2 2 4 3 3 4 1 1 6 6 6 6 17 17 18 7 7 15 8 8 14 9 9 13 10 10 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 6 7 7 10 11 11 12 16 16 4 13 13 4 14 14 6 15 15 17 18 19 18 19 19 15 20 20 14 21 21 13 22 22 12 23 23 125.3827 124.8193 109.6825 119.7392 118.1341 122.1256 115.5468 121.8417 122.6091 119.9192 119.4541 120.6264 126.057 127.8175 106.1233 126.0381 127.8844 106.0775 119.3408 116.9588 123.6993 110.6255 110.9948 110.9553 107.9647 107.5341 108.6429 119.8433 120.3159 119.837 109.0716 121.4818 129.4438 109.0262 121.5054 129.4681 118.8303 120.1195 121.05 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 8 8 9 9 5 5 9 9 5 5 8 8 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 10 10 10 5 5 16 16 2 2 4 4 3 3 4 4 1 1 6 6 7 7 20 20 8 8 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 14 14 14 6 7 6 7 2 13 2 13 3 14 3 14 10 11 10 11 12 16 12 16 1 15 1 15 17 18 19 17 18 19 15 20 15 20 14 21 14 21 13 22 13 22 12 23 12 23 10 23 10 23 9 22 9 -62.0699 118.308 122.2446 -57.3775 1.8594 -177.6258 178.0984 -1.3867 -2.3358 177.5982 -178.6008 1.3333 178.4253 -2.1225 -1.9681 177.4841 -179.6621 0.5031 0.7253 -179.1095 -178.6465 1.7289 1.906 -177.7186 88.0264 -152.1437 -31.2385 -92.5604 27.2695 148.1747 0.9005 -179.8057 -179.2667 0.0272 -178.5671 0.8807 0.906 -179.6461 179.1815 -0.6325 -0.751 179.435 -179.8518 -0.0071 -0.219 179.6257 -1.1471 179.0097 179.5556 -0.2876 -0.0937 179.7009 -179.484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57619999999991 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2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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3.160080 4.653063 2.940090 2.569324 1.512567 3.875099 3.217502 4.022058 2.570142 0.000000 4.091561 5.069437 4.412267 3.743940 2.442639 2.874665 1.408327 4.827648 4.495400 2.426625 4.386727 0.000000 7.252211 2.480700 3.544047 2.348914 3.751757 4.548572 4.653386 1.506718 2.335354 5.905920 4.394423 6.002323 0.000000 7.507663 3.544964 2.480671 2.350376 3.750507 4.729135 4.462647 2.336234 1.506452 6.039916 4.764351 5.850595 1.359752 0.000000 2.768995 5.250661 5.220032 4.255753 2.815767 2.490125 2.440158 5.219483 5.205165 1.407230 3.879757 1.411552 6.540849 6.534372 0.000000 5.714612 4.366187 2.932613 2.649549 2.171112 3.465883 1.093655 3.742900 2.966121 3.884631 4.739317 2.179166 4.532510 4.185255 3.436099 0.000000 3.517319 2.637964 5.346782 3.290043 3.082374 2.165084 4.373094 3.104520 4.518119 3.116141 1.105362 4.906120 4.349808 5.018091 4.398993 5.190500 0.000000 2.672730 4.213425 5.398782 3.956693 3.435993 2.166665 4.615077 4.305746 4.923264 2.726369 1.101322 4.882090 5.415824 5.713919 4.110466 5.557739 1.784846 0.000000 4.148372 3.135777 4.067852 2.605939 2.733336 2.167847 4.114769 2.860924 3.398380 3.422036 1.103533 4.880532 3.734585 3.988465 4.611321 4.806222 1.781741 1.791009 0.000000 4.942900 5.976238 4.985481 4.622579 3.436853 3.968782 2.176270 5.709138 5.214313 3.420729 5.480709 1.094147 6.800376 6.565468 2.174044 2.517768 5.983912 5.953750 5.952585 0.000000 8.027497 2.844730 4.586086 3.380923 4.735044 5.426078 5.650285 2.274638 3.406391 6.785289 5.105234 6.978197 1.090092 2.218251 7.476238 5.516340 4.876832 6.101965 4.454984 7.772830 0.000000 8.487047 4.586855 2.845612 3.382831 4.732901 5.728269 5.331374 3.407274 2.274637 7.018622 5.734263 6.713616 2.218458 1.090078 7.464709 4.932934 6.033476 6.625845 4.876664 7.354842 2.745221 0.000000 2.869059 6.240769 6.221462 5.349134 3.909059 3.468947 3.438217 6.286809 6.278232 2.172645 4.742374 2.186429 7.627782 7.623810 1.093496 4.351425 5.224688 4.795944 5.548996 2.519972 8.551027 8.543791 0.000000 1.0211862 0.3520076 0.3008678 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= 170 170 171 171 171 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5593 LenP2D= 19057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.75D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1088.00164770216 -1087.87098265474 0.130665047419 -1088.23826279812 -0.367280143374 -1088.27900054603 -0.040737747919 -1088.32056806990 -0.041567523865 -1088.32753476519 -0.006966695293 -1088.32827446607 -0.000739700873 -1088.32830310409 -0.000028638022 -1088.32830708176 -0.000003977675 -1088.32827276597 0.000034315790 -1088.32827251852 0.000000247452 -1088.32827287822 -0.000000359697 -1088.32827296287 -0.000000084655 -1088.32827300880 -0.000000045932 -1088.32827300982 -0.000000001018 -1088.32827300989 -0.000000000072 -1088.32827300994 -0.000000000045 -1088.32827300992 0.000000000016 -1088.32827301 18 1.084844609979e+03 -4.628594435637e+03 1.420448240292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.88071532e-01 1.65664801e-01 -1.88148811e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.032634328 -0.033514434 0.003685136 -0.023338425 0.012202777 0.076217215 -0.023500799 -0.004953160 -0.076962336 -0.000601656 -0.002619846 0.000229748 0.011401784 0.001946714 -0.000254760 0.003280616 0.002611929 -0.000250654 0.005900421 0.003256563 -0.000363739 0.020524369 -0.012416881 -0.084071534 0.020714885 0.006483097 0.084708066 0.018571984 0.022262659 -0.002440999 0.005995477 -0.013892376 0.001498279 -0.003620703 0.010195772 -0.001095528 -0.005007026 0.003219405 0.021483297 -0.005010920 -0.001549542 -0.021643270 -0.007038222 0.004606079 -0.000504860 0.002975200 0.000990320 -0.000107172 -0.001526573 -0.000984677 0.001063580 -0.001520365 -0.001226063 -0.000805774 0.003969567 0.003061399 -0.000343833 -0.001410261 0.002862524 -0.000306663 0.007173428 -0.000752302 0.003774234 0.007166075 -0.001569247 -0.003525604 -0.002464528 -0.000220711 0.000017169 0.084708066 0.021919359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.34425636792 -1088.34428029500 -0.000023927079 -1088.34427806422 0.000002230785 -1088.34428075210 -0.000002687887 -1088.34428078110 -0.000000028998 -1088.34428080600 -0.000000024898 -1088.34428081157 -0.000000005571 -1088.34428081179 -0.000000000216 -1088.34428081181 -0.000000000027 -1088.34428081182 -0.000000000004 -1088.34428081 10 1.084071263824e+03 -4.608094368051e+03 1.410629588150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707437 -18.789974 -18.788980 -14.074307 -10.045298 -10.044376 -9.974522 -9.971190 -9.961701 -9.961181 -9.945631 -9.928567 -9.926228 -9.925904 -9.900170 -9.186484 -7.012150 -6.998622 -6.998166 -1.005155 -0.988504 -0.906945 -0.822946 -0.788194 -0.756627 -0.717685 -0.682012 -0.639663 -0.637769 -0.597686 -0.570940 -0.545684 -0.521197 -0.471405 -0.459742 -0.459409 -0.437482 -0.428636 -0.418137 -0.400914 -0.398831 -0.389403 -0.385997 -0.384146 -0.373599 -0.359319 -0.341824 -0.336025 -0.331605 -0.301064 -0.290108 -0.273632 -0.270764 -0.261439 -0.242534 -0.232207 -0.226613 -0.151481 -0.063859 -0.052863 -0.024345 -0.012693 -0.005236 0.070942 0.079105 0.093659 0.101732 0.107318 0.119153 0.123429 0.131863 0.142221 0.143996 0.147718 0.160121 0.172787 0.185630 0.197750 0.202094 0.211950 0.226671 0.236903 0.246057 0.262156 0.271184 0.278781 0.281958 0.296041 0.304844 0.306899 0.326406 0.335352 0.339630 0.342346 0.353623 0.355058 0.361847 0.364158 0.372339 0.386079 0.393514 0.400842 0.407035 0.417050 0.430401 0.439739 0.445640 0.455263 0.476490 0.481318 0.495786 0.509693 0.515179 0.532411 0.561823 0.599813 0.604119 0.620359 0.632057 0.640088 0.672852 0.692899 0.699256 0.708427 0.723647 0.738833 0.755422 0.773198 0.793099 0.796315 0.821441 0.842215 0.875748 0.898488 0.902768 0.923017 0.947590 0.952005 0.991003 1.021512 1.046623 1.058462 1.088798 1.129469 1.142161 1.151318 1.181733 1.192536 1.257811 1.304367 1.313239 1.431027 1.477746 1.651364 1.693472 5.877588 5.908792 5.923817 8.831273 22.244032 22.346746 22.415062 22.470438 22.537450 22.559077 22.623314 22.634341 22.648333 22.679270 22.771620 31.511473 41.510494 41.527007 217.736584 137.016856 29.116786 29.116658 22.043897 15.957045 15.956968 15.955581 15.955953 15.953254 15.955407 15.954961 15.954659 15.954707 15.955210 15.955344 21.398085 20.479210 20.497353 20.497452 2.411108 2.675444 2.176316 1.747132 1.996111 2.061912 1.653387 1.969215 1.946661 1.575128 1.563756 1.532717 1.621124 1.588492 1.487069 1.325123 1.412711 1.475459 1.470574 1.510737 2.024554 1.945911 1.253193 1.430750 1.973951 1.630858 1.346045 1.161927 1.400914 1.555986 1.730231 1.568959 2.267072 2.013844 2.359397 2.183615 1.642164 1.670698 1.931789 1.564596 1.527484 2.595498 2.340099 1.842507 1.779232 1.771494 1.298265 1.614957 1.553226 1.401105 1.269701 1.301976 1.446952 1.041148 1.497913 1.443641 1.957437 1.450118 1.771196 1.264969 1.083005 1.682119 1.427706 1.536072 1.606550 1.516737 1.510085 1.536554 1.895802 1.603043 1.554159 1.877700 1.891893 1.564178 2.033873 1.813011 1.602515 1.897072 2.076802 1.850961 1.991796 2.060307 1.719450 1.638830 1.831839 2.116548 2.503392 2.069482 2.262336 1.611926 2.150840 2.579780 1.942882 2.452731 2.377410 2.322404 2.131071 3.006971 2.893308 2.428360 2.662047 2.695418 2.820916 2.589009 2.358924 2.442586 2.562441 2.709450 2.689589 2.707468 2.625748 2.737230 2.744102 2.934818 2.858907 2.865253 2.981999 2.731786 3.017618 2.933789 3.047606 2.918884 3.043365 2.833734 2.814913 2.855953 2.736954 3.041567 3.068148 2.797786 2.749359 2.770243 3.078285 4.143066 5.160072 5.164586 16.518112 16.579572 16.512839 34.875061 57.409575 57.408853 57.411822 57.381686 57.406421 57.409234 57.397609 57.394602 57.390992 57.395401 57.384491 80.074057 105.843324 105.842983 561.954994 1.084071263824D+03 PT2891.200S 2018-01-20T17:02:54.000+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 Cl O O N C C C C C C C C C C C H H H H H H H H 0.000173 -0.127904 -0.127931 -0.425583 0.383859 0.410822 -0.362401 0.131995 0.132033 -0.290900 -0.804974 -0.214298 -0.248155 -0.248122 -0.251163 0.252404 0.254574 0.254706 0.230861 0.239030 0.276708 0.276703 0.257564 0.00000 -10.04438 -9.97452 -9.97119 -9.96170 -9.96118 -9.94563 -9.92857 -9.92623 -9.92590 -9.90017 -9.18648 -7.01215 -6.99862 -6.99817 -1.00516 -0.98850 -0.90695 -0.82295 -0.78819 -0.75663 -0.71769 -0.68201 -0.63966 -0.63777 -0.59769 -0.57094 -0.54568 -0.52120 -0.47141 -0.45974 -0.45941 -0.43748 -0.42864 -0.41814 -0.40091 -0.39883 -0.38940 -0.38600 -0.38415 -0.37360 -0.35932 -0.34182 -0.33603 -0.33161 -0.30106 -0.29011 -0.27363 -0.27076 -0.26144 -0.24253 -0.23221 -0.22661 -0.15148 -0.06386 -0.05286 -0.02434 -0.01269 -0.00524 0.07094 0.07911 0.09366 0.10173 0.10732 0.11915 0.12343 0.13186 0.14222 0.14400 0.14772 0.16012 0.17279 0.18563 0.19775 0.20209 0.21195 0.22667 0.23690 0.24606 0.26216 0.27118 0.27878 0.28196 0.29604 0.30484 0.30690 0.32641 0.33535 0.33963 0.34235 0.35362 0.35506 0.36185 0.36416 0.37234 0.38608 0.39351 0.40084 0.40704 0.41705 0.43040 0.43974 0.44564 0.45526 0.47649 0.48132 0.49579 0.50969 0.51518 0.53241 0.56182 0.59981 0.60412 0.62036 0.63206 0.64009 0.67285 0.69290 0.69926 0.70843 0.72365 0.73883 0.75542 0.77320 0.79310 0.79631 0.82144 0.84221 0.87575 0.89849 0.90277 0.92302 0.94759 0.95200 0.99100 1.02151 1.04662 1.05846 1.08880 1.12947 1.14216 1.15132 1.18173 1.19254 1.25781 1.30437 1.31324 1.43103 1.47775 1.65136 1.69347 5.87759 5.90879 5.92382 8.83127 22.24403 22.34675 22.41506 22.47044 22.53745 22.55908 22.62331 22.63434 22.64833 22.67927 22.77162 31.51147 41.51049 41.52701 217.73658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74383 1.22402 0.97470 1.01007 1.08830 0.93003 1.79264 1.79331 1.80157 0.22809 0.22805 0.22786 0.79468 0.80280 0.90322 0.76992 0.78496 0.96146 1.13256 0.85909 0.98206 0.85665 1.29317 0.99583 1.07317 0.39139 0.35087 0.23628 1.13257 0.85909 0.98376 0.85157 1.31588 0.98426 1.05997 0.40987 0.33649 0.23099 1.15920 0.83095 0.81734 0.76941 0.96923 1.13774 0.98122 0.15472 0.44456 0.11067 1.17434 0.81399 0.75820 0.34767 0.78788 0.93352 0.85852 -0.13441 -0.13866 0.18968 1.17440 0.81386 0.75809 0.38075 0.89508 0.90489 0.77793 -0.20237 -0.06167 0.19182 1.17438 0.81403 0.75607 0.53121 0.93653 0.90699 0.77441 0.10906 0.12436 0.22694 1.17458 0.81407 0.79852 0.24725 0.89678 0.74411 0.83795 0.08405 0.15980 0.09133 1.17458 0.81407 0.79852 0.24487 0.88720 0.74838 0.84184 0.10850 0.15512 0.08576 1.17449 0.81385 0.74404 0.71572 0.85191 0.84445 0.83703 -0.01626 0.04381 0.24385 1.17416 0.81429 0.72128 0.73056 0.93794 0.86535 0.93954 0.22473 0.15245 0.23070 1.17440 0.81416 0.75516 0.53321 0.91146 0.92816 0.77164 -0.03117 0.12656 0.23575 1.17445 0.81408 0.76400 0.55191 0.90577 0.75677 0.93000 0.11332 0.20591 0.02600 1.17445 0.81409 0.76376 0.55207 0.91672 0.75266 0.92378 0.13028 0.20282 0.01719 1.17439 0.81408 0.75488 0.53053 0.95320 0.88765 0.77439 0.15695 -0.00884 0.20940 0.51296 0.23270 0.50313 0.22000 0.50694 0.24714 0.50944 0.26747 0.51411 0.24682 0.50615 0.21593 0.50611 0.21635 0.51112 0.22897 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 Cl O O N C C C C C C C C C C C H H H H H H H H -0.059519 -0.171058 -0.164433 -0.375041 0.409272 0.367211 -0.353973 0.151571 0.141161 -0.252891 -0.790999 -0.219318 -0.242203 -0.247811 -0.246621 0.254338 0.276867 0.245915 0.223094 0.239073 0.277920 0.277538 0.259909 0.00000 1.01673262e+00 2.81731536e-01 -6.44309794e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5843 0.7161 -0.1638 2.6867 -79.1590 -87.0673 -107.8613 -7.0892 2.6164 1.4328 12.2035 4.2952 -16.4987 -7.0892 2.6164 1.4328 152.1589 48.7391 -5.8494 18.9648 28.5608 -6.2445 20.2269 7.1845 -6.5497 5.9365 -3002.3330 -807.4952 -708.7475 -240.8720 91.3488 -144.9778 137.4373 78.5774 187.0979 -683.8491 -664.9603 -252.2902 41.2229 35.2668 -49.2922 0 -1088.3442808 4.51E-9 5.777E-5 9.0730096,3.1934044,-12.266414,-5.2706629,1.9452642,1.0652211 C01 [X(C11H8Cl1N1O2)] 1.0167326 0.2817315 -0.064431 @ -0.000081291 -0.000100232 0.000015563 0.000026966 0.000047744 -0.000017206 0.000005164 -0.000005935 0.000136299 0.000010930 0.000016986 0.000094816 0.000026406 0.000071537 -0.000019796 -0.000084115 -0.000183360 0.000031228 0.000074922 -0.000019196 0.000014306 -0.000048495 -0.000025658 0.000000656 0.000027742 0.000002326 -0.000209429 0.000170963 0.000117247 -0.000028940 -0.000090823 0.000055257 -0.000052818 0.000001049 0.000038777 -0.000017575 -0.000017171 0.000023450 0.000008074 -0.000038123 0.000009612 0.000007070 -0.000106481 -0.000028394 0.000017180 0.000007039 0.000016479 -0.000000046 0.000030288 -0.000013472 0.000020325 -0.000006511 -0.000014502 0.000007185 0.000008115 -0.000003270 -0.000002297 0.000009365 0.000022570 -0.000006366 0.000030994 -0.000016602 0.000012645 0.000034575 -0.000007697 -0.000006982 0.000008490 -0.000003668 -0.000003889 213.57619999999991 AuxInfo=1/0/N:11,12,15,7,13,14,6,10,5,8,9,1,4,2,3/E:(5,6)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:23ClO1O1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s5;s5;s2s4;s3s4;s1s6;s6;s7;s8;s9s13;s10s12;s7;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000243573 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:11,12,15,7,13,14,6,10,5,8,9,1,4,2,3/E:(5,6)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:23ClO1O1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s5;s5;s2s4;s3s4;s1s6;s6;s7;s8;s9s13;s10s12;s7;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28769.inp" -scrdir="/scratch/" chk=000243573-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 000243573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000253 0.000071 0.045694 0.010265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.368877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.0492093884 174 404 174 57 57 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 23 23 23 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 0 213.57619999999991 AuxInfo=1/0/N:11,12,15,7,13,14,6,10,5,8,9,1,4,2,3/E:(5,6)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:23ClO1O1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s5;s5;s2s4;s3s4;s1s6;s6;s7;s8;s9s13;s10s12;s7;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.596016 0.000000 6.655351 4.713909 0.000000 5.290412 2.393600 2.395654 0.000000 4.110116 3.007497 2.998871 1.440525 0.000000 2.810890 3.305387 4.084343 2.480045 1.426948 0.000000 4.620972 4.048655 3.220457 2.447995 1.413336 2.485685 0.000000 5.877839 1.252659 3.551149 1.431517 2.551951 3.225951 3.593668 0.000000 6.405622 3.552078 1.252104 1.434542 2.548121 3.644870 3.149549 2.343176 0.000000 1.830643 4.478057 5.054569 3.737979 2.405795 1.416957 2.791100 4.539957 4.833366 0.000000 3.145957 3.160081 4.653064 2.940091 2.569324 1.512567 3.875098 3.217502 4.022059 2.570142 0.000000 4.091562 5.069437 4.412267 3.743940 2.442640 2.874665 1.408328 4.827649 4.495401 2.426625 4.386727 0.000000 7.252211 2.480700 3.544047 2.348914 3.751757 4.548571 4.653386 1.506718 2.335354 5.905920 4.394422 6.002323 0.000000 7.507664 3.544963 2.480670 2.350376 3.750506 4.729135 4.462647 2.336234 1.506452 6.039916 4.764351 5.850595 1.359751 0.000000 2.768995 5.250662 5.220032 4.255753 2.815767 2.490125 2.440158 5.219483 5.205166 1.407230 3.879757 1.411553 6.540849 6.534372 0.000000 5.714612 4.366187 2.932614 2.649549 2.171112 3.465883 1.093655 3.742900 2.966122 3.884631 4.739317 2.179166 4.532511 4.185255 3.436099 0.000000 3.517319 2.637965 5.346782 3.290044 3.082375 2.165084 4.373094 3.104520 4.518119 3.116142 1.105362 4.906120 4.349808 5.018091 4.398993 5.190500 0.000000 2.672731 4.213426 5.398783 3.956693 3.435993 2.166666 4.615077 4.305746 4.923264 2.726369 1.101322 4.882091 5.415823 5.713919 4.110466 5.557740 1.784846 0.000000 4.148372 3.135777 4.067852 2.605939 2.733337 2.167848 4.114769 2.860924 3.398380 3.422037 1.103534 4.880532 3.734584 3.988465 4.611321 4.806222 1.781741 1.791009 0.000000 4.942900 5.976238 4.985481 4.622579 3.436853 3.968782 2.176270 5.709138 5.214313 3.420729 5.480709 1.094147 6.800375 6.565467 2.174044 2.517768 5.983911 5.953750 5.952585 0.000000 8.027497 2.844730 4.586085 3.380923 4.735044 5.426078 5.650285 2.274638 3.406391 6.785290 5.105235 6.978197 1.090092 2.218251 7.476238 5.516340 4.876832 6.101964 4.454984 7.772830 0.000000 8.487048 4.586855 2.845612 3.382831 4.732901 5.728269 5.331374 3.407274 2.274637 7.018623 5.734263 6.713616 2.218458 1.090078 7.464709 4.932935 6.033476 6.625846 4.876664 7.354842 2.745220 0.000000 2.869059 6.240769 6.221462 5.349133 3.909059 3.468946 3.438217 6.286809 6.278232 2.172644 4.742373 2.186429 7.627781 7.623810 1.093495 4.351424 5.224687 4.795944 5.548996 2.519973 8.551027 8.543791 0.000000 C11H8ClNO2 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 0 213.57619999999991 AuxInfo=1/0/N:11,12,15,7,13,14,6,10,5,8,9,1,4,2,3/E:(5,6)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:23ClO1O1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;s4;s5;s5;s2s4;s3s4;s1s6;s6;s7;s8;s9s13;s10s12;s7;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0211862 0.3520076 0.3008678 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= 6105 NPrTT= 31214 LenC2= 5593 LenP2D= 19057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.75D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1088.02083371481 -1087.79318676712 0.227646947686 -1088.24716894574 -0.453982178621 -1088.31968780074 -0.072518855003 -1088.33801308071 -0.018325279965 -1088.34360503666 -0.005591955949 -1088.34415121439 -0.000546177730 -1088.34418352239 -0.000032308003 -1088.34420910572 -0.000025583326 -1088.34421083806 -0.000001732347 -1088.34428985333 -0.000079015269 -1088.34428995813 -0.000000104801 -1088.34428989412 0.000000064015 -1088.34429005221 -0.000000158091 -1088.34429006887 -0.000000016663 -1088.34429007002 -0.000000001145 -1088.34429007025 -0.000000000239 -1088.34429007030 -0.000000000047 -1088.34429007032 -0.000000000023 -1088.34429007 19 1.084071258145e+03 -4.608094476637e+03 1.410629719033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594547. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 4.12D+02 1.12D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 1.63D+02 2.22D+00. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 1.16D+00 8.85D-02. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 1.06D-03 2.58D-03. 60 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 1.78D-07 3.99D-05. 13 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 2.15D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 2.91D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.065 1.558 142.845 -5.011 -2.886 87.278 297.766 28.886 345.461 -20.662 -58.590 192.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1182S 2018-01-20T17:07:58.000+01:00 -100.70744 -18.78997 -18.78897 -14.07431 -10.04529 -10.04437 -9.97453 -9.97119 -9.96169 -9.96117 -9.94563 -9.92857 -9.92623 -9.92590 -9.90018 -9.18649 -7.01216 -6.99863 -6.99817 -1.00515 -0.98850 -0.90694 -0.82295 -0.78819 -0.75663 -0.71769 -0.68201 -0.63966 -0.63777 -0.59768 -0.57094 -0.54568 -0.52120 -0.47140 -0.45974 -0.45940 -0.43748 -0.42863 -0.41813 -0.40091 -0.39883 -0.38940 -0.38600 -0.38414 -0.37360 -0.35932 -0.34183 -0.33603 -0.33161 -0.30107 -0.29010 -0.27364 -0.27077 -0.26143 -0.24253 -0.23220 -0.22661 -0.15148 -0.06386 -0.05286 -0.02435 -0.01269 -0.00523 0.07094 0.07911 0.09367 0.10173 0.10731 0.11915 0.12342 0.13186 0.14221 0.14400 0.14773 0.16013 0.17279 0.18562 0.19779 0.20208 0.21191 0.22667 0.23691 0.24605 0.26216 0.27118 0.27876 0.28196 0.29604 0.30483 0.30693 0.32640 0.33537 0.33962 0.34233 0.35363 0.35507 0.36184 0.36417 0.37236 0.38608 0.39351 0.40082 0.40703 0.41707 0.43039 0.43972 0.44566 0.45528 0.47655 0.48132 0.49578 0.50972 0.51519 0.53244 0.56184 0.59982 0.60413 0.62037 0.63208 0.64009 0.67286 0.69289 0.69928 0.70843 0.72366 0.73885 0.75543 0.77320 0.79311 0.79633 0.82142 0.84221 0.87575 0.89847 0.90275 0.92302 0.94758 0.95202 0.99101 1.02152 1.04662 1.05843 1.08879 1.12946 1.14217 1.15132 1.18174 1.19254 1.25781 1.30437 1.31325 1.43101 1.47775 1.65137 1.69348 5.87754 5.90879 5.92380 8.83127 22.24403 22.34675 22.41507 22.47045 22.53745 22.55908 22.62330 22.63434 22.64834 22.67927 22.77162 31.51147 41.51050 41.52702 217.73658 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 Cl O O N C C C C C C C C C C C H H H H H H H H -0.059422 -0.171050 -0.164489 -0.375240 0.409560 0.367229 -0.354008 0.151569 0.141296 -0.253170 -0.791084 -0.219336 -0.242141 -0.247853 -0.246606 0.254367 0.276900 0.245936 0.223118 0.239089 0.277889 0.277544 0.259901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N C C C C C C C C C C C -0.059422 -0.171050 -0.164489 -0.375240 0.409560 0.367229 -0.099641 0.151569 0.141296 -0.253170 -0.045131 0.019752 0.035749 0.029691 0.013296 0.00000 1.04503119e+00 1.21384666e-01 9.88097078e-02 1.74065203e+02 1.55764576e+00 1.42844798e+02 -5.01113849e+00 -2.88646556e+00 8.72778510e+01 -7.3715 -5.5346 -0.0014 -0.0012 0.0013 2.8397 41.6516 63.2315 83.2839 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 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 41.6380 63.2144 83.2829 135.0633 141.1897 146.7843 214.6916 231.0455 265.3489 287.6147 290.9719 339.7030 377.8445 430.7663 490.2129 506.0336 528.6649 568.3783 584.1391 618.8818 635.9574 682.9145 711.2742 732.3849 737.7751 784.1979 794.8382 826.0948 900.2859 943.5949 946.9349 970.0179 1003.9611 1010.0998 1045.3150 1055.5615 1072.3702 1100.3354 1143.9997 1183.7377 1217.4614 1228.6225 1286.0277 1348.3465 1366.6697 1400.7683 1430.4111 1455.4693 1471.6076 1474.9329 1573.3448 1586.1595 1606.0339 1628.7784 1679.7387 2994.0140 3078.0999 3108.4664 3150.7795 3168.0853 3181.5653 3204.9718 3233.2550 9.5530 5.2119 5.6699 2.3053 1.6108 7.1091 4.2107 8.7562 5.6287 4.2524 4.3152 3.9312 9.9006 7.6783 4.3549 3.2741 4.9155 5.9458 4.5703 7.8002 2.5906 7.1145 2.5311 6.6899 6.7925 1.5597 4.8324 2.0366 1.3907 1.3120 4.0319 1.3633 4.1055 1.7962 1.5371 1.3388 2.1956 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