Gaussian 09 GINC-KIMIK2021 CBGUSER 000235646 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.01909999999992 0 1 AuxInfo=1/0/N:11,12,13,8,7,14,6,10,5,9,2,1,4,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s1s6;s6;s8;s10s12;s2s7;s4;s7;s7;s8;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15436.inp" -scrdir="/scratch/" chk=000235646.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 000235646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 6 6 7 7 7 7 8 8 10 11 11 11 12 12 13 14 14 10 14 9 5 9 15 6 8 10 11 9 14 16 17 12 18 13 19 20 21 13 22 23 24 25 1.7296 1.792 1.2141 1.4324 1.4096 1.0279 1.4215 1.4057 1.401 1.4926 1.5205 1.5226 1.1126 1.1126 1.3953 1.0974 1.3951 1.1031 1.1031 1.097 1.3965 1.0908 1.0889 1.1083 1.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 9 4 4 6 5 5 10 9 9 9 14 14 16 5 5 12 3 3 4 1 1 6 6 6 6 19 19 20 8 8 13 10 10 12 2 2 2 7 7 24 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 9 15 15 6 8 8 10 11 11 14 16 17 16 17 17 12 18 18 4 7 7 6 13 13 19 20 21 20 21 21 13 22 22 12 23 23 7 24 25 24 25 25 126.362 114.7523 118.8857 118.1842 121.5213 120.2945 117.1686 123.6623 119.1691 110.0174 110.6512 110.6669 109.9658 109.9674 105.4862 120.3114 120.1786 119.51 123.2299 123.5121 113.2579 118.6689 118.1073 123.2237 110.8429 110.8448 114.2485 106.6064 106.9532 106.9549 120.6204 119.5363 119.8433 118.3814 120.6784 120.9402 108.3158 108.1546 108.1534 112.0793 112.0775 107.9208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 15 5 5 15 15 4 4 8 8 4 4 6 6 5 5 11 11 5 5 5 10 10 10 14 14 16 16 17 17 9 9 9 16 16 16 17 17 17 5 5 18 18 1 1 6 6 8 8 22 22 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 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 5 5 5 5 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 6 8 6 8 3 7 3 7 10 11 10 11 12 18 12 18 1 13 1 13 19 20 21 19 20 21 3 4 3 4 3 4 2 24 25 2 24 25 2 24 25 13 22 13 22 12 23 12 23 10 23 10 23 -179.9808 0.0211 0.0027 -179.9954 -0.0105 179.9966 -179.9934 0.0137 179.9997 0.0017 -0.0021 179.9999 -179.997 0.0041 0.005 -179.994 179.9989 -0.0018 -0.003 179.9963 120.907 -120.9166 -0.003 -59.091 59.0854 179.999 0.0806 -179.9265 -121.6332 58.3597 121.8068 -58.2003 179.9682 60.7288 -60.795 -57.9107 -177.1501 61.326 57.8265 -61.4129 177.0632 -0.0039 179.9953 179.9951 -0.0057 -179.9978 0.0026 0.0029 -179.9966 0.0 179.9995 -179.9992 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32203 LenC2= 5704 LenP2D= 18639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.87D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00495 0.00864 0.00940 0.01264 0.01414 0.01488 0.01565 0.01730 0.01911 0.02078 0.02093 0.02111 0.02139 0.02142 0.02147 0.04325 0.04761 0.05394 0.05818 0.06840 0.07384 0.08995 0.12602 0.14910 0.15348 0.16000 0.16000 0.16000 0.16000 0.16005 0.16042 0.16112 0.18527 0.21945 0.22066 0.22557 0.23015 0.23934 0.24770 0.24993 0.25048 0.26084 0.26612 0.29422 0.30329 0.30571 0.32325 0.32339 0.32779 0.32785 0.33058 0.33342 0.33362 0.33912 0.34229 0.34725 0.34927 0.38583 0.41626 0.42351 0.43032 0.43616 0.45694 0.45968 0.47202 0.47433 0.63248 0.87273 RFO step: Lambda=-6.96455157D-06. 1 2 3 0.00265177 0.00000395 0.00000000 0.00000201 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.46823 3.56600 2.39570 2.69550 2.63671 1.93016 2.71305 2.68721 2.67392 2.87366 2.91115 2.89219 2.09245 2.09239 2.66016 2.06083 2.65609 2.08779 2.08782 2.08493 2.66624 2.06873 2.06542 2.07462 2.07457 2.25854 2.01782 2.00683 2.06432 2.10958 2.10929 2.02810 2.16959 2.08549 1.92810 1.91960 1.91957 1.91371 1.91384 1.86808 2.09425 2.07436 2.11457 2.17885 2.12997 1.97436 2.06965 2.04536 2.16818 1.92929 1.92930 2.00075 1.86134 1.86827 1.86832 2.10936 2.08640 2.08743 2.05719 2.10310 2.12290 1.90294 1.85455 1.85456 1.96270 1.96260 1.91999 3.14118 -0.00049 -0.00080 3.14072 -0.00012 3.14150 -3.14133 0.00030 3.14136 -0.00051 -0.00015 3.14116 -3.14122 0.00036 0.00029 -3.14131 -3.14159 -0.00011 0.00027 -3.14144 2.11476 -2.11165 0.00159 -1.02712 1.02966 -3.14029 0.00117 -3.14045 -2.11374 1.02782 2.11624 -1.02539 -3.14138 1.08964 -1.08927 -1.02297 -3.07514 1.02914 1.02334 -1.02883 3.07545 -0.00017 3.14136 3.14143 -0.00022 -3.14148 0.00001 0.00023 -3.14147 -0.00008 -3.14157 3.14157 0.00009 -0.00028 0.00038 -0.00135 0.00004 -0.00026 0.00010 -0.00015 -0.00020 0.00005 -0.00034 -0.00028 -0.00004 0.00004 0.00004 -0.00018 0.00008 -0.00010 -0.00003 -0.00002 -0.00002 0.00023 -0.00001 -0.00010 -0.00001 -0.00001 -0.00057 0.00003 0.00053 -0.00010 -0.00009 0.00019 -0.00022 -0.00035 0.00056 -0.00007 0.00006 0.00006 0.00002 0.00002 -0.00008 0.00004 -0.00004 -0.00001 -0.00027 0.00006 0.00022 0.00002 -0.00019 0.00016 0.00008 0.00008 -0.00016 -0.00005 0.00003 0.00003 -0.00007 0.00001 0.00006 -0.00011 0.00011 0.00000 -0.00022 -0.00003 -0.00003 0.00015 0.00015 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00009 -0.00009 0.00004 0.00013 -0.00005 -0.00004 0.00005 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 -0.00010 -0.00053 0.00033 0.00020 0.00001 0.00027 -0.00011 -0.00020 -0.00027 -0.00011 -0.00012 0.00001 0.00001 -0.00023 0.00004 -0.00025 -0.00008 -0.00008 -0.00026 -0.00011 -0.00006 -0.00013 0.00002 0.00002 -0.00046 -0.00023 0.00068 0.00059 -0.00039 -0.00021 -0.00010 0.00039 -0.00029 0.00023 0.00020 0.00021 -0.00013 -0.00013 -0.00041 0.00020 0.00003 -0.00023 -0.00030 -0.00013 0.00043 -0.00014 -0.00008 0.00021 0.00004 0.00004 0.00024 -0.00012 -0.00011 -0.00011 -0.00003 0.00000 0.00003 -0.00008 0.00012 -0.00004 0.00000 0.00028 0.00028 -0.00009 -0.00009 -0.00033 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00003 0.00002 0.00007 -0.00003 0.00002 -0.00001 0.00000 -0.00013 -0.00012 0.00012 0.00013 -0.00004 -0.00033 0.00025 0.00028 -0.00002 0.00057 -0.00037 -0.00066 -0.00008 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00014 0.00235 -0.00120 0.00029 -0.00069 0.00026 -0.00051 -0.00032 0.00016 -0.00108 -0.00098 -0.00012 0.00010 0.00010 -0.00037 0.00015 -0.00022 -0.00010 -0.00008 0.00001 0.00067 -0.00002 -0.00030 -0.00012 -0.00011 -0.00188 -0.00067 0.00255 -0.00106 0.00039 0.00067 -0.00098 -0.00182 0.00280 -0.00010 0.00062 0.00062 0.00004 0.00002 -0.00124 0.00013 -0.00023 0.00010 -0.00071 -0.00014 0.00085 0.00004 -0.00098 0.00093 0.00056 0.00058 -0.00144 -0.00011 0.00021 0.00026 -0.00023 -0.00005 0.00029 -0.00052 0.00061 -0.00009 -0.00164 -0.00132 -0.00133 0.00141 0.00142 0.00109 0.00012 0.00003 0.00004 -0.00005 -0.00011 -0.00010 -0.00004 -0.00002 -0.00007 -0.00002 0.00002 0.00007 0.00009 0.00005 0.00000 -0.00004 0.00005 -0.00003 0.00000 -0.00008 0.00039 0.00096 0.00072 0.00044 0.00101 0.00077 0.00001 0.00000 -0.00038 -0.00039 0.00039 0.00037 0.00001 0.00185 -0.00184 0.00074 0.00259 -0.00111 -0.00072 0.00112 -0.00258 -0.00002 -0.00004 0.00003 0.00000 -0.00006 -0.00002 0.00002 0.00006 0.00001 -0.00003 0.00003 -0.00001 -0.00091 0.00225 -0.00173 0.00062 -0.00049 0.00027 -0.00024 -0.00043 -0.00004 -0.00135 -0.00109 -0.00024 0.00011 0.00011 -0.00060 0.00019 -0.00047 -0.00018 -0.00016 -0.00025 0.00057 -0.00008 -0.00043 -0.00010 -0.00009 -0.00234 -0.00089 0.00323 -0.00046 0.00000 0.00046 -0.00108 -0.00143 0.00251 0.00013 0.00082 0.00084 -0.00009 -0.00011 -0.00164 0.00033 -0.00019 -0.00013 -0.00101 -0.00027 0.00128 -0.00009 -0.00105 0.00115 0.00060 0.00062 -0.00120 -0.00023 0.00009 0.00015 -0.00026 -0.00006 0.00032 -0.00060 0.00073 -0.00013 -0.00164 -0.00104 -0.00105 0.00132 0.00133 0.00076 0.00013 0.00006 0.00005 -0.00002 -0.00011 -0.00010 -0.00003 -0.00003 -0.00006 -0.00001 0.00001 0.00006 0.00008 0.00005 0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00007 0.00046 0.00093 0.00074 0.00051 0.00098 0.00079 0.00001 0.00000 -0.00050 -0.00051 0.00051 0.00050 -0.00004 0.00152 -0.00160 0.00102 0.00257 -0.00054 -0.00110 0.00046 -0.00266 -0.00002 -0.00003 0.00001 0.00000 -0.00005 -0.00001 0.00002 0.00005 0.00001 -0.00003 0.00002 -0.00002 3.46732 3.56825 2.39398 2.69613 2.63622 1.93043 2.71281 2.68678 2.67388 2.87231 2.91007 2.89195 2.09256 2.09250 2.65956 2.06102 2.65563 2.08761 2.08766 2.08468 2.66681 2.06865 2.06499 2.07452 2.07447 2.25619 2.01693 2.01006 2.06386 2.10958 2.10975 2.02703 2.16816 2.08800 1.92823 1.92042 1.92041 1.91362 1.91373 1.86644 2.09458 2.07417 2.11444 2.17784 2.12970 1.97565 2.06956 2.04430 2.16932 1.92989 1.92992 1.99955 1.86110 1.86837 1.86847 2.10910 2.08634 2.08775 2.05659 2.10383 2.12277 1.90130 1.85351 1.85351 1.96402 1.96393 1.92075 3.14131 -0.00043 -0.00074 3.14070 -0.00023 3.14140 -3.14136 0.00027 3.14130 -0.00052 -0.00014 3.14122 -3.14114 0.00041 0.00030 -3.14133 -3.14155 -0.00014 0.00026 -3.14151 2.11522 -2.11071 0.00233 -1.02662 1.03064 -3.13950 0.00118 -3.14045 -2.11424 1.02731 2.11675 -1.02488 -3.14142 1.09116 -1.09087 -1.02196 -3.07257 1.02860 1.02224 -1.02837 3.07280 -0.00019 3.14133 3.14144 -0.00022 -3.14153 0.00000 0.00024 -3.14142 -0.00007 3.14159 -3.14159 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001345 0.000184 0.008384 0.002653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.885394e-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 R25 1 2 3 4 4 4 5 5 6 6 7 7 7 7 8 8 10 11 11 11 12 12 13 14 14 10 14 9 5 9 15 6 8 10 11 9 14 16 17 12 18 13 19 20 21 13 22 23 24 25 1.8353 1.887 1.2678 1.4264 1.3953 1.0214 1.4357 1.422 1.415 1.5207 1.5405 1.5305 1.1073 1.1072 1.4077 1.0905 1.4055 1.1048 1.1048 1.1033 1.4109 1.0947 1.093 1.0978 1.0978 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 9 4 4 6 5 5 10 9 9 9 14 14 16 5 5 12 3 3 4 1 1 6 6 6 6 19 19 20 8 8 13 10 10 12 2 2 2 7 7 24 4 4 4 5 5 5 6 6 6 7 7 7 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 14 14 14 9 15 15 6 8 8 10 11 11 14 16 17 16 17 17 12 18 18 4 7 7 6 13 13 19 20 21 20 21 21 13 22 22 12 23 23 7 24 25 24 25 25 129.4046 115.6127 114.9826 118.2767 120.87 120.8533 116.2018 124.3086 119.4896 110.4719 109.9849 109.9835 109.6474 109.6552 107.0333 119.992 118.8521 121.1559 124.839 122.0382 113.1228 118.5823 117.1903 124.2274 110.5402 110.5409 114.6345 106.6467 107.0442 107.0469 120.8574 119.5417 119.6009 117.8681 120.4986 121.6333 109.0304 106.258 106.2584 112.4544 112.4487 110.0074 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001 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 9 9 15 15 5 5 15 15 4 4 8 8 4 4 6 6 5 5 11 11 5 5 5 10 10 10 14 14 16 16 17 17 9 9 9 16 16 16 17 17 17 5 5 18 18 1 1 6 6 8 8 22 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 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 5 5 5 5 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 6 8 6 8 3 7 3 7 10 11 10 11 12 18 12 18 1 13 1 13 19 20 21 19 20 21 3 4 3 4 3 4 2 24 25 2 24 25 2 24 25 13 22 13 22 12 23 12 23 10 23 10 179.9766 -0.0279 -0.0457 179.9499 -0.0071 179.9949 -179.985 0.017 179.9869 -0.0291 -0.0086 179.9753 -179.9787 0.0207 0.0167 -179.9839 -179.9997 -0.0064 0.0155 -179.9912 121.1666 -120.9884 0.0911 -58.8499 58.9951 -179.9254 0.0673 -179.9347 -121.1084 58.8896 121.2517 -58.7503 -179.9879 62.4317 -62.4105 -58.6121 -176.1925 58.9654 58.6329 -58.9475 176.2104 -0.0098 179.9867 179.9908 -0.0127 -179.9936 0.0003 0.0131 -179.993 -0.0046 180.0015 -180.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:11,12,13,8,7,14,6,10,5,9,2,1,4,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s1s6;s6;s8;s10s12;s2s7;s4;s7;s7;s8;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.209730 0.000000 6.915383 4.518021 0.000000 5.145414 5.139053 2.310132 0.000000 4.004229 6.514943 2.927393 1.432355 0.000000 2.698012 7.547904 4.331625 2.448561 1.421457 0.000000 7.549123 2.691560 2.413401 2.447758 3.831403 4.869771 0.000000 4.499938 7.060268 2.794564 2.476481 1.405697 2.452024 4.502425 0.000000 6.476943 4.072897 1.214117 1.409586 2.536272 3.787224 1.520507 3.003662 0.000000 1.729597 8.852108 5.253523 3.713440 2.408720 1.400988 6.161147 2.770451 4.941881 0.000000 2.965967 7.542512 5.169816 2.925365 2.569106 1.492565 5.009421 3.844623 4.326183 2.495764 0.000000 3.980479 8.454807 4.125184 3.749145 2.429564 2.827057 5.891098 1.395332 4.398148 2.397602 4.318366 0.000000 2.685387 9.278036 5.206265 4.248324 2.816105 2.459828 6.617973 2.425303 5.219565 1.395073 3.804061 1.396481 0.000000 8.910621 1.791998 2.744110 3.765695 5.025133 6.212855 1.522610 5.386178 2.493040 7.423753 6.493354 6.770563 7.692640 0.000000 5.117384 5.125075 3.206547 1.027902 2.083539 2.554155 2.555317 3.360379 2.107926 3.945881 2.454181 4.512321 4.761549 4.047614 0.000000 7.570129 2.859553 3.144413 2.728546 4.107715 4.969917 1.112625 4.932813 2.177881 6.300784 4.907375 6.280950 6.883841 2.170991 2.569417 0.000000 7.568536 2.858796 3.145443 2.727612 4.106971 4.968515 1.112606 4.932865 2.178066 6.299610 4.905207 6.280880 6.883218 2.170997 2.567451 1.771126 0.000000 5.597220 6.551837 2.062231 2.719878 2.175121 3.447804 4.195083 1.097385 2.687680 3.867798 4.739866 2.158630 3.414558 4.796651 3.730010 4.752877 4.753603 0.000000 2.855255 8.161895 5.893579 3.691172 3.295494 2.148545 5.692793 4.478303 5.060224 2.803159 1.103111 4.806365 4.133704 7.173686 3.196884 5.689483 5.404813 5.402336 0.000000 2.855145 8.162723 5.893841 3.691242 3.295548 2.148549 5.692983 4.478348 5.060441 2.803139 1.103083 4.806413 4.133729 7.174419 3.196915 5.407010 5.687143 5.402365 1.768947 0.000000 4.062896 6.612200 4.820893 2.512770 2.737125 2.185421 4.202563 4.135494 3.804363 3.440872 1.097003 4.901780 4.640353 5.720072 1.725302 4.022022 4.019538 4.848128 1.768046 1.768043 0.000000 4.843025 9.014884 4.535389 4.627173 3.414653 3.917877 6.569744 2.153496 5.049961 3.390737 5.409133 1.090831 2.157817 7.268696 5.472290 7.025583 7.025872 2.473636 5.874913 5.874978 5.976496 0.000000 2.827559 10.355596 6.210610 5.337123 3.904971 3.440156 7.702177 3.416162 6.290141 2.163812 4.659555 2.167837 1.088903 8.751460 5.830236 7.964909 7.964299 4.316951 4.866214 4.866244 5.582155 2.499193 0.000000 9.148526 2.382668 2.728847 4.094596 5.223380 6.475353 2.194350 5.410022 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|25 H 1S|2S 0.74381 1.22405 0.97434 1.00982 1.08651 0.92498 1.79108 1.79594 1.80207 0.22772 0.22730 0.22767 0.78117 0.84286 0.91171 0.68828 0.78756 0.96544 0.74381 1.22407 0.97373 1.01191 1.08136 0.91985 1.79005 1.79549 1.80313 0.22833 0.22796 0.22758 0.76202 0.83057 0.92532 0.70049 0.80711 0.97154 1.13242 0.85926 0.96957 0.84173 1.32841 1.07294 1.02000 0.43032 0.19034 0.37237 1.15915 0.83110 0.82092 0.76261 0.96250 0.98567 1.16497 0.12270 0.17222 0.49086 1.17437 0.81395 0.76230 0.32969 0.81806 0.94302 0.81791 -0.06075 -0.12975 0.20572 1.17428 0.81392 0.74915 0.34531 0.90497 0.90159 0.81522 -0.14502 -0.05983 0.21152 1.17423 0.81417 0.72240 0.64688 0.85902 0.90047 0.93578 0.07715 0.17540 0.21044 1.17431 0.81406 0.75055 0.54113 0.95926 0.91443 0.77080 0.07597 0.11308 0.23678 1.17450 0.81407 0.79051 0.24471 0.88776 0.87569 0.74114 0.06133 0.04007 0.14653 1.17435 0.81384 0.74801 0.65730 0.85269 0.89985 0.85168 -0.04036 0.04955 0.26078 1.17415 0.81429 0.72119 0.72202 0.92563 0.88284 0.94135 0.22400 0.13358 0.24856 1.17438 0.81409 0.75444 0.53385 0.92145 0.94548 0.75603 -0.05188 0.13482 0.24245 1.17433 0.81408 0.75137 0.50338 0.95165 0.90090 0.78603 0.17121 -0.02392 0.23098 1.17434 0.81416 0.72935 0.77295 0.77084 0.87233 0.98845 0.06272 0.09919 0.30967 0.49457 0.21471 0.50381 0.23986 0.50383 0.23994 0.50222 0.18733 0.50549 0.23107 0.50550 0.23105 0.52247 0.28119 0.51700 0.24663 0.51453 0.22892 0.50591 0.21437 0.50591 0.21433 0.8221 -1.8776 0.0830 2.0514 -114.2438 -91.3402 -97.6569 3.7271 -0.3237 -0.2645 -13.1635 9.7401 3.4234 3.7271 -0.3237 -0.2645 142.7509 46.0030 -11.4481 31.4949 54.6365 -4.4137 6.0640 13.1351 -3.5349 -0.3263 -7410.0692 -927.1775 -124.2794 24.7998 -45.5946 99.6903 17.0487 -40.3457 18.0347 -1240.0562 -1128.2065 -184.5851 6.2154 -15.0243 8.3947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:11,12,13,8,7,14,6,10,5,9,2,1,4,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s1s6;s6;s8;s10s12;s2s7;s4;s7;s7;s8;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.374359 0.000000 7.133610 4.645242 0.000000 5.258743 5.241015 2.361155 0.000000 4.120168 6.632391 3.025616 1.426399 0.000000 2.802742 7.627540 4.438913 2.456842 1.435685 0.000000 7.638379 2.790476 2.460174 2.451167 3.845535 4.862093 0.000000 4.625129 7.234176 2.904790 2.477539 1.422012 2.485418 4.556815 0.000000 6.596627 4.197783 1.267752 1.395289 2.551122 3.800098 1.540516 3.045075 0.000000 1.835311 8.957498 5.369343 3.723726 2.420179 1.414976 6.171766 2.790139 4.966412 0.000000 3.055205 7.572938 5.284566 2.968540 2.614339 1.520674 4.984952 3.907410 4.345952 2.536343 0.000000 4.089573 8.641860 4.249648 3.759852 2.450511 2.861999 5.953722 1.407697 4.450914 2.412506 4.381135 0.000000 2.775142 9.439223 5.340904 4.268633 2.842265 2.492998 6.666710 2.451465 5.270625 1.405545 3.860837 1.410914 0.000000 9.033957 1.887046 2.771693 3.777061 5.065443 6.233546 1.530483 5.475227 2.522855 7.468078 6.488072 6.876868 7.783196 0.000000 5.243095 5.139890 3.220811 1.021394 2.082659 2.571088 2.480696 3.366557 2.047895 3.972862 2.506348 4.531578 4.794921 3.982701 0.000000 7.628262 2.944962 3.179476 2.726741 4.101399 4.938423 1.107278 4.962677 2.182941 6.285243 4.859843 6.315281 6.903561 2.169803 2.499487 0.000000 7.626915 2.945266 3.180186 2.725684 4.100432 4.937200 1.107243 4.962032 2.182897 6.284038 4.858603 6.314473 6.902487 2.169877 2.497493 1.780541 0.000000 5.715646 6.739571 2.151935 2.693609 2.169804 3.463045 4.250240 1.090544 2.717553 3.880564 4.780783 2.181600 3.444523 4.895026 3.701392 4.781906 4.781668 0.000000 2.921488 8.187443 6.008973 3.735596 3.336405 2.170714 5.670783 4.535889 5.082283 2.838013 1.104811 4.862104 4.182029 7.168896 3.255199 5.647409 5.359745 5.440741 0.000000 2.923904 8.185674 6.006939 3.734104 3.335444 2.170733 5.668875 4.535034 5.080388 2.839005 1.104825 4.861959 4.182695 7.167166 3.254136 5.358758 5.644534 5.439482 1.772171 0.000000 4.158465 6.622460 4.932049 2.578773 2.795780 2.219998 4.172191 4.210335 3.828528 3.487127 1.103298 4.975733 4.706835 5.701125 1.801402 3.971850 3.970062 4.899215 1.775511 1.775552 0.000000 4.946543 9.234331 4.661897 4.642109 3.440408 3.956721 6.652865 2.167874 5.115632 3.408881 5.475748 1.094726 2.171404 7.403052 5.493298 7.078722 7.078032 2.511746 5.934303 5.934158 6.055412 0.000000 2.882862 10.526105 6.354242 5.361366 3.935068 3.472097 7.757269 3.449453 6.348689 2.174733 4.710753 2.191543 1.092973 8.853631 5.866937 7.988438 7.987329 4.360578 4.908051 4.909115 5.643643 2.524992 0.000000 9.307227 2.434374 2.770928 4.117898 5.290664 6.525122 2.197987 5.533745 2.819582 7.685913 6.903363 6.899824 7.888189 1.097839 4.449477 3.101686 2.533383 4.856253 7.484336 7.692713 6.186529 7.336065 8.932855 0.000000 9.308016 2.434363 2.769745 4.118311 5.291082 6.525740 2.197897 5.533949 2.819316 7.686563 6.903987 6.900182 7.888763 1.097813 4.450379 2.533294 3.101663 4.856102 7.694809 7.483154 6.187476 7.336340 8.933475 1.798655 0.000000 1.4272873 0.1773134 0.1581947 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6555 NPrTT= 32203 LenC2= 5687 LenP2D= 18482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.51D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1436.62211919129 -1436.58051567421 0.041603517085 -1436.81550867112 -0.234992996910 -1436.77618165989 0.039327011232 -1436.90148984719 -0.125308187299 -1436.92053765260 -0.019047805416 -1436.92187704263 -0.001339390029 -1436.92210122214 -0.000224179512 -1436.92211262620 -0.000011404060 -1436.92218789302 -0.000075266813 -1436.92218758582 0.000000307194 -1436.92218814559 -0.000000559764 -1436.92218828923 -0.000000143646 -1436.92218832952 -0.000000040285 -1436.92218833281 -0.000000003295 -1436.92218833302 -0.000000000212 -1436.92218833302 0.000000000000 -1436.92218833 17 1.432492001642e+03 -5.414610022591e+03 1.533043818805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23428517e-01 -7.38700931e-01 3.26632346e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.036925274 -0.027912681 0.001506388 -0.030996804 -0.018484468 0.000321699 -0.007901298 0.072579231 -0.002872415 0.004075803 0.001317625 0.000000121 -0.011072451 -0.007311024 0.000171038 -0.004782732 0.002845462 -0.000169283 -0.000416575 -0.008568697 0.000327295 -0.011825009 0.016561851 -0.000759114 0.015398916 -0.072549745 0.002959674 -0.020405260 0.019536874 -0.000988629 -0.000368464 -0.012434484 0.000465878 0.002315878 0.006869551 -0.000240025 0.007740479 0.006174561 -0.000152117 0.017500144 0.024253294 -0.000695080 -0.004920112 0.007193055 -0.000350296 0.000189297 0.002946390 -0.001559786 0.000152776 0.003094233 0.001323468 0.003732391 -0.005344722 0.000251652 0.000434477 -0.001535067 -0.000795041 0.000423407 -0.001475317 0.000927790 -0.002713061 -0.002860189 0.000056724 0.000394757 0.002537428 -0.000089604 0.003364791 0.000130139 0.000041457 0.001315294 -0.003605611 0.004382095 0.001438083 -0.003957692 -0.004063890 0.072579231 0.015169219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1436.93592465896 -1436.93610164709 -0.000176988122 -1436.93607290099 0.000028746096 -1436.93610672813 -0.000033827142 -1436.93610813856 -0.000001410431 -1436.93614226834 -0.000034129782 -1436.93614229500 -0.000000026659 -1436.93614228155 0.000000013458 -1436.93614251496 -0.000000233417 -1436.93614253390 -0.000000018938 -1436.93614253526 -0.000000001364 -1436.93614253533 -0.000000000062 -1436.93614253531 0.000000000013 -1436.93614254 13 1.431770311307e+03 -5.379258880188e+03 1.515752751677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709383 -100.690928 -18.760428 -14.062405 -10.029604 -9.975358 -9.973901 -9.963716 -9.945831 -9.937932 -9.922298 -9.921363 -9.921130 -9.912527 -9.188434 -9.169672 -7.014014 -7.000625 -7.000169 -6.995385 -6.981821 -6.981611 -0.972901 -0.885362 -0.816781 -0.781787 -0.764660 -0.725688 -0.708720 -0.676630 -0.644641 -0.611531 -0.569640 -0.559188 -0.524719 -0.501658 -0.459495 -0.454343 -0.448003 -0.431393 -0.406712 -0.399404 -0.389496 -0.387433 -0.385952 -0.374358 -0.369432 -0.350950 -0.348353 -0.335428 -0.335166 -0.328385 -0.306323 -0.277054 -0.275212 -0.260471 -0.255674 -0.228076 -0.224970 -0.212227 -0.069809 -0.052227 -0.029909 -0.023618 -0.021255 0.020816 0.078539 0.082994 0.090312 0.103608 0.115023 0.123474 0.135498 0.141934 0.145527 0.147487 0.161169 0.162580 0.171898 0.176252 0.193822 0.206291 0.207793 0.225161 0.234765 0.255284 0.256391 0.267950 0.271091 0.273702 0.284114 0.288571 0.306683 0.313545 0.324492 0.333686 0.346064 0.351713 0.354869 0.362128 0.378385 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2.005539 1.607010 1.750162 1.638710 1.542044 1.734289 1.432944 1.488296 0.956787 1.398953 1.415649 1.010295 1.621416 1.668970 1.207981 1.490235 1.189063 1.994860 1.111025 1.880776 1.322345 1.581087 1.625049 1.808291 1.741835 2.388884 2.328729 2.297501 1.523787 2.406262 1.581217 1.828621 1.503909 2.566225 2.645351 1.893322 1.335733 1.232893 1.706116 1.136393 1.338356 1.269994 1.084672 1.358099 1.983313 1.335919 1.315301 1.335512 1.018105 1.403071 1.356131 1.694101 1.597818 1.330183 1.425245 1.028552 1.119864 1.346920 1.554320 1.257435 1.945572 1.620981 1.304813 1.630533 1.179950 2.254530 2.132489 1.755014 1.391066 1.875495 2.367434 1.391180 2.225439 2.408863 2.036281 2.220692 1.521427 2.174219 1.980563 1.420717 1.828910 3.096883 2.469227 1.629819 2.656537 2.705148 2.172527 2.104584 3.312077 2.657371 2.768519 2.679785 3.206859 2.623905 2.676343 3.180227 2.619101 2.847478 2.660107 2.910017 2.882337 2.812623 2.695909 2.967524 3.080579 2.989887 3.062201 3.077389 2.754145 3.176550 3.108671 3.091341 2.493214 2.529662 2.853874 2.698552 3.040551 2.814769 2.781792 3.015055 2.880551 2.810676 2.945011 2.923557 3.600656 3.271612 5.017999 16.519123 16.521065 16.531253 16.578042 16.564484 16.512389 34.777002 34.868322 57.409945 57.407593 57.400613 57.406260 57.409791 57.395109 57.380215 57.394519 57.396384 57.383566 80.071886 105.845223 561.745410 561.942477 1.431770311307D+03 PT752.300S 2017-12-17T05:11:54.000+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 24 25 Cl Cl O N C C C C C C C C C C H H H H H H H H H H H -0.012308 -0.024323 -0.217362 -0.472705 0.325472 0.288883 -0.515937 -0.350366 0.223696 -0.267685 -0.787600 -0.225105 -0.260024 -0.593994 0.290716 0.256322 0.256226 0.310451 0.263447 0.263453 0.196337 0.236366 0.256549 0.279725 0.279766 0.00000 -9.97536 -9.97390 -9.96372 -9.94583 -9.93793 -9.92230 -9.92136 -9.92113 -9.91253 -9.18843 -9.16967 -7.01401 -7.00063 -7.00017 -6.99538 -6.98182 -6.98161 -0.97290 -0.88536 -0.81678 -0.78179 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1.11495 1.18133 1.18741 1.21970 1.29204 1.29275 1.36433 1.41251 1.44991 1.69331 5.87213 5.89909 5.90602 5.90743 5.92249 5.93017 8.68385 8.81991 22.27179 22.40656 22.51868 22.53975 22.56970 22.60282 22.61918 22.63918 22.68706 22.77196 31.48476 41.53336 217.56214 217.72329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70938 -100.69093 -18.76043 -14.06241 -10.02960 -9.97536 -9.97390 -9.96372 -9.94583 -9.93793 -9.92230 -9.92136 -9.92113 -9.91253 -9.18843 -9.16967 -7.01401 -7.00063 -7.00017 -6.99538 -6.98182 -6.98161 -0.97290 -0.88536 -0.81678 -0.78179 -0.76466 -0.72569 -0.70872 -0.67663 -0.64464 -0.61153 -0.56964 -0.55919 -0.52472 -0.50166 -0.45950 -0.45434 -0.44800 -0.43139 -0.40671 -0.39940 -0.38950 -0.38743 -0.38595 -0.37436 -0.36943 -0.35095 -0.34835 -0.33543 -0.33517 -0.32839 -0.30632 -0.27705 -0.27521 -0.26047 -0.25567 -0.22808 -0.22497 -0.21223 -0.06981 -0.05223 -0.02991 -0.02362 -0.02125 0.02082 0.07854 0.08299 0.09031 0.10361 0.11502 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-0.04252 -0.14004 0.03544 -0.01087 0.00944 0.07882 0.00178 0.00262 -0.00155 0.00190 0.01528 -0.00322 -0.00184 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|25 H 1S|2S 0.74383 1.22402 0.97464 1.01022 1.08756 0.92960 1.79026 1.79505 1.80223 0.22827 0.22782 0.22796 0.76453 0.82594 0.91008 0.72496 0.81282 0.98315 0.74383 1.22404 0.97399 1.01212 1.08176 0.92680 1.78965 1.79484 1.80301 0.22878 0.22837 0.22786 0.75166 0.81796 0.92063 0.73657 0.82356 0.98585 1.13252 0.85918 0.97306 0.86661 1.32219 1.03579 1.01931 0.44316 0.21428 0.38697 1.15914 0.83111 0.82249 0.75193 0.96770 0.99328 1.16106 0.10635 0.17347 0.48191 1.17439 0.81399 0.76153 0.34821 0.80979 0.93886 0.81831 -0.06604 -0.13530 0.20918 1.17433 0.81396 0.74810 0.38947 0.89380 0.89404 0.80788 -0.14814 -0.06045 0.21632 1.17424 0.81418 0.72340 0.64944 0.85055 0.89877 0.94020 0.06955 0.17501 0.21070 1.17434 0.81407 0.75191 0.54941 0.95514 0.90838 0.76640 0.08817 0.11732 0.23623 1.17456 0.81412 0.78893 0.26990 0.87347 0.86443 0.73290 0.07695 0.03500 0.15864 1.17450 0.81385 0.74589 0.69228 0.82194 0.86915 0.84033 -0.04556 0.03207 0.25782 1.17418 0.81431 0.72101 0.72955 0.92335 0.86739 0.94251 0.22305 0.13653 0.24799 1.17440 0.81412 0.75497 0.54195 0.91295 0.94151 0.75335 -0.04999 0.13142 0.24441 1.17436 0.81411 0.75257 0.51960 0.95037 0.89276 0.78048 0.16446 -0.02266 0.23328 1.17445 0.81412 0.73357 0.77514 0.74747 0.84394 0.99280 0.07494 0.11178 0.29147 0.49773 0.20275 0.50583 0.23712 0.50586 0.23721 0.50458 0.18218 0.50451 0.23029 0.50451 0.23028 0.51856 0.28574 0.51436 0.24915 0.51131 0.22934 0.50926 0.20786 0.50927 0.20777 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O N C C C C C C C C C C H H H H H H H H H H H -0.062951 -0.071289 -0.253083 -0.448436 0.327073 0.270688 -0.506035 -0.361373 0.211113 -0.202258 -0.779869 -0.219094 -0.259340 -0.559679 0.299521 0.257056 0.256933 0.313244 0.265202 0.265213 0.195695 0.236483 0.259346 0.282877 0.282962 0.00000 4.59767924e-01 -6.82035633e-01 3.09215495e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1686 -1.7336 0.0786 2.0921 -118.0522 -92.2144 -98.0166 4.6706 -0.3797 -0.2314 -15.2911 10.5467 4.7445 4.6706 -0.3797 -0.2314 152.8802 49.6514 -11.7025 35.1261 65.3653 -4.8546 5.0641 14.4212 -3.5845 -0.3521 -7719.6474 -979.7990 -124.9083 -1.3206 -46.4148 89.3344 17.9480 -40.8891 19.0618 -1292.8675 -1163.2630 -194.2220 7.0673 -15.3550 3.1087 0 -1436.9361425 7.409E-9 2.9E-4 -11.3685843,7.8411905,3.5273938,3.4724849,-0.2823041,-0.1720388 C01 [X(C10H11Cl2N1O1)] 0.4597679 -0.6820356 0.0309215 @ -0.000174917 0.000225589 -0.000013549 -0.000266219 -0.000273511 0.000006533 0.000230752 -0.001332321 0.000056504 -0.000553196 -0.000165160 0.000000434 0.000221998 0.000347048 -0.000001271 0.000103783 -0.000649327 0.000022469 0.000154742 0.000279717 -0.000009924 0.000148641 -0.000202956 0.000012058 -0.000103591 0.001216679 -0.000047740 -0.000088658 0.000259223 -0.000016343 -0.000142964 0.000326425 -0.000015500 -0.000332754 0.000153636 -0.000006869 0.000467654 -0.000319862 0.000020189 0.000696346 0.000551457 -0.000012941 0.000248071 -0.000126474 0.000006344 -0.000036135 -0.000128744 -0.000040048 -0.000038515 -0.000122630 0.000045227 -0.000072370 0.000041732 0.000001002 -0.000007475 -0.000021533 0.000041552 -0.000011008 -0.000027774 -0.000040258 -0.000010367 0.000096064 -0.000016744 -0.000030674 -0.000006840 0.000004199 -0.000110739 0.000023231 -0.000000790 -0.000145301 -0.000071349 -0.000013163 -0.000147103 -0.000072320 0.000018629 221.01909999999992 AuxInfo=1/0/N:11,12,13,8,7,14,6,10,5,9,2,1,4,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s1s6;s6;s8;s10s12;s2s7;s4;s7;s7;s8;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000235646 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.01909999999992 0 1 AuxInfo=1/0/N:11,12,13,8,7,14,6,10,5,9,2,1,4,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s1s6;s6;s8;s10s12;s2s7;s4;s7;s7;s8;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15856.inp" -scrdir="/scratch/" chk=000235646-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 000235646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.001310 0.000286 0.006756 0.002209 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.425758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 994.7997230079 178 404 178 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:11,12,13,8,7,14,6,10,5,9,2,1,4,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s1s6;s6;s8;s10s12;s2s7;s4;s7;s7;s8;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.374358 0.000000 7.133609 4.645242 0.000000 5.258743 5.241014 2.361154 0.000000 4.120167 6.632391 3.025616 1.426400 0.000000 2.802741 7.627541 4.438913 2.456842 1.435685 0.000000 7.638379 2.790476 2.460173 2.451167 3.845535 4.862093 0.000000 4.625129 7.234176 2.904789 2.477539 1.422012 2.485419 4.556814 0.000000 6.596627 4.197783 1.267752 1.395289 2.551122 3.800099 1.540516 3.045075 0.000000 1.835310 8.957498 5.369343 3.723727 2.420179 1.414975 6.171766 2.790140 4.966412 0.000000 3.055205 7.572938 5.284565 2.968541 2.614339 1.520674 4.984953 3.907410 4.345953 2.536343 0.000000 4.089573 8.641860 4.249647 3.759852 2.450510 2.861999 5.953721 1.407697 4.450914 2.412507 4.381135 0.000000 2.775141 9.439223 5.340903 4.268633 2.842265 2.492998 6.666709 2.451465 5.270625 1.405545 3.860837 1.410914 0.000000 9.033957 1.887046 2.771694 3.777060 5.065444 6.233546 1.530483 5.475227 2.522855 7.468078 6.488073 6.876868 7.783196 0.000000 5.243094 5.139889 3.220810 1.021394 2.082659 2.571089 2.480695 3.366556 2.047895 3.972862 2.506348 4.531578 4.794920 3.982701 0.000000 7.628261 2.944962 3.179476 2.726740 4.101400 4.938423 1.107279 4.962677 2.182941 6.285243 4.859843 6.315281 6.903561 2.169803 2.499487 0.000000 7.626914 2.945266 3.180186 2.725684 4.100432 4.937200 1.107243 4.962032 2.182896 6.284037 4.858603 6.314473 6.902487 2.169877 2.497493 1.780541 0.000000 5.715646 6.739571 2.151934 2.693610 2.169804 3.463046 4.250239 1.090544 2.717553 3.880564 4.780784 2.181600 3.444523 4.895025 3.701392 4.781906 4.781667 0.000000 2.921487 8.187443 6.008972 3.735596 3.336406 2.170714 5.670783 4.535889 5.082284 2.838013 1.104811 4.862105 4.182029 7.168897 3.255199 5.647410 5.359745 5.440741 0.000000 2.923904 8.185674 6.006938 3.734104 3.335444 2.170733 5.668875 4.535035 5.080388 2.839005 1.104825 4.861959 4.182695 7.167167 3.254137 5.358758 5.644534 5.439482 1.772170 0.000000 4.158464 6.622459 4.932048 2.578772 2.795780 2.219997 4.172191 4.210335 3.828528 3.487126 1.103298 4.975732 4.706835 5.701125 1.801402 3.971850 3.970062 4.899214 1.775511 1.775552 0.000000 4.946543 9.234331 4.661897 4.642110 3.440408 3.956722 6.652866 2.167875 5.115633 3.408881 5.475748 1.094727 2.171404 7.403052 5.493298 7.078722 7.078031 2.511747 5.934303 5.934159 6.055412 0.000000 2.882862 10.526104 6.354241 5.361366 3.935068 3.472097 7.757268 3.449454 6.348689 2.174732 4.710752 2.191543 1.092973 8.853630 5.866936 7.988438 7.987328 4.360578 4.908050 4.909115 5.643642 2.524992 0.000000 9.307226 2.434374 2.770928 4.117898 5.290664 6.525122 2.197987 5.533744 2.819582 7.685913 6.903363 6.899824 7.888189 1.097839 4.449477 3.101685 2.533382 4.856252 7.484336 7.692713 6.186529 7.336065 8.932854 0.000000 9.308016 2.434362 2.769745 4.118311 5.291083 6.525741 2.197897 5.533949 2.819315 7.686564 6.903988 6.900182 7.888762 1.097813 4.450378 2.533294 3.101663 4.856102 7.694809 7.483154 6.187475 7.336341 8.933475 1.798655 0.000000 C10H11Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:11,12,13,8,7,14,6,10,5,9,2,1,4,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25ClClO1NC3C3CC3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;s5;;s5;s3s4s7;s1s6;s6;s8;s10s12;s2s7;s4;s7;s7;s8;s11;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4272875 0.1773134 0.1581947 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= 6555 NPrTT= 32203 LenC2= 5687 LenP2D= 18482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.51D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1436.64595489873 -1436.52060246825 0.125352430476 -1436.80944532487 -0.288842856615 -1436.76459223858 0.044853086284 -1436.90269156221 -0.138099323632 -1436.93354155371 -0.030849991492 -1436.93570869764 -0.002167143936 -1436.93610539603 -0.000396698385 -1436.93613949413 -0.000034098105 -1436.93614050630 -0.000001012168 -1436.93614757661 -0.000007070315 -1436.93614759465 -0.000000018041 -1436.93614761454 -0.000000019884 -1436.93614781603 -0.000000201496 -1436.93614783497 -0.000000018937 -1436.93614783575 -0.000000000777 -1436.93614783581 -0.000000000062 -1436.93614783583 -0.000000000020 -1436.93614784 18 1.431770302221e+03 -5.379258998065e+03 1.515752825000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.08D-15 1.28D-09 XBig12= 3.76D+02 1.32D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 8.77D+01 1.80D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 3.33D-01 7.24D-02. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 2.43D-04 1.68D-03. 60 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 4.94D-08 2.61D-05. 11 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 4.67D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 1.11D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.508 -0.282 143.251 -0.019 -0.008 65.384 345.192 -13.255 292.123 -0.054 -0.004 100.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1090.100S 2017-12-17T05:16:39.000+01:00 -100.70938 -100.69093 -18.76043 -14.06241 -10.02960 -9.97536 -9.97390 -9.96372 -9.94583 -9.93793 -9.92230 -9.92136 -9.92113 -9.91252 -9.18843 -9.16967 -7.01401 -7.00062 -7.00017 -6.99539 -6.98182 -6.98161 -0.97290 -0.88536 -0.81678 -0.78179 -0.76466 -0.72569 -0.70872 -0.67663 -0.64464 -0.61153 -0.56964 -0.55919 -0.52472 -0.50166 -0.45950 -0.45434 -0.44800 -0.43139 -0.40671 -0.39940 -0.38950 -0.38743 -0.38595 -0.37436 -0.36943 -0.35095 -0.34835 -0.33543 -0.33517 -0.32838 -0.30632 -0.27705 -0.27521 -0.26047 -0.25567 -0.22808 -0.22497 -0.21223 -0.06981 -0.05223 -0.02991 -0.02362 -0.02125 0.02082 0.07854 0.08299 0.09031 0.10361 0.11502 0.12347 0.13550 0.14193 0.14553 0.14749 0.16117 0.16259 0.17191 0.17625 0.19382 0.20629 0.20780 0.22516 0.23478 0.25529 0.25639 0.26794 0.27112 0.27371 0.28411 0.28858 0.30669 0.31356 0.32449 0.33368 0.34608 0.35171 0.35487 0.36213 0.37839 0.37918 0.38946 0.40349 0.40622 0.41447 0.42143 0.43047 0.45523 0.47193 0.49264 0.50394 0.52089 0.52477 0.54192 0.57806 0.58152 0.60201 0.62300 0.65000 0.66412 0.68402 0.68718 0.69277 0.70544 0.70858 0.73912 0.77201 0.80433 0.81057 0.84243 0.86361 0.88328 0.90304 0.91470 0.92536 0.94773 0.98660 1.00491 1.03029 1.03337 1.04467 1.05527 1.07290 1.09733 1.10282 1.11495 1.18133 1.18742 1.21970 1.29205 1.29275 1.36433 1.41252 1.44990 1.69331 5.87211 5.89910 5.90604 5.90743 5.92248 5.93016 8.68384 8.81991 22.27179 22.40656 22.51868 22.53975 22.56970 22.60282 22.61918 22.63919 22.68706 22.77196 31.48476 41.53336 217.56214 217.72329 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O N C C C C C C C C C C H H H H H H H H H H H -0.062960 -0.071289 -0.253093 -0.448437 0.327147 0.270552 -0.506028 -0.361396 0.211132 -0.202201 -0.779821 -0.219137 -0.259313 -0.559680 0.299526 0.257054 0.256935 0.313230 0.265202 0.265217 0.195687 0.236489 0.259341 0.282876 0.282966 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 Cl O N C C C C C C C C C C -0.062960 -0.071289 -0.253093 -0.148911 0.327147 0.270552 0.007961 -0.048165 0.211132 -0.202201 -0.053715 0.017352 0.000027 0.006163 0.00000 4.78668469e-01 -6.69562994e-01 -5.94775614e-04 2.12507516e+02 -2.82164655e-01 1.43251334e+02 -1.92014972e-02 -8.24598438e-03 6.53835875e+01 -119.8469 -31.9881 -0.0027 -0.0009 0.0019 4.3781 7.6306 12.7832 33.3440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -119.8317 -31.9582 33.2697 53.7673 63.7229 88.8688 136.9576 179.7227 194.4257 211.8180 263.6438 292.3590 308.5134 348.7900 377.3573 475.5688 501.6754 525.1971 543.4412 580.1503 592.6618 650.0343 678.1723 719.9596 747.5769 785.6428 786.8328 793.4082 843.3160 915.4516 931.0740 989.9664 992.2971 999.3021 1032.7239 1073.4467 1079.1967 1122.2451 1135.0554 1168.3662 1199.7949 1214.8714 1249.0505 1274.5744 1291.6972 1326.5559 1361.6454 1408.4436 1423.1364 1445.1536 1453.1066 1457.5168 1459.3573 1477.7281 1510.1809 1582.8206 1608.1227 1623.8857 2990.6054 2991.9094 3047.9840 3071.9500 3081.3883 3084.0154 3150.1580 3168.8436 3178.7389 3198.8967 3538.9887 1.0471 1.9564 6.7301 8.2192 10.4592 3.6518 3.8358 7.4664 11.6331 4.1316 6.0794 3.8735 7.0083 5.0084 7.0937 3.9385 3.3312 6.0464 3.6069 2.9077 7.5235 1.3135 7.4471 2.6438 4.9383 1.2769 4.7795 1.4599 4.9480 1.3544 5.0658 1.5410 1.3153 1.7160 1.4818 2.2043 4.1543 1.1623 2.2845 1.6991 1.6358 1.7627 1.3341 1.1479 2.2232 1.6257 6.4081 1.4266 2.2399 1.7692 1.2671 1.0418 1.0975 1.3103 2.0919 5.0195 7.2321 3.9554 1.0376 1.0594 1.1012 1.0980 1.0974 1.0573 1.0887 1.1116 1.0957 1.0956 1.0752 0.0089 0.0012 0.0044 0.0140 0.0250 0.0170 0.0424 0.1421 0.2591 0.1092 0.2490 0.1951 0.3930 0.3590 0.5952 0.5248 0.4940 0.9826 0.6276 0.5766 1.5570 0.3270 2.0180 0.8074 1.6261 0.4644 1.7434 0.5415 2.0733 0.6687 2.5874 0.8898 0.7631 1.0096 0.9311 1.4965 2.8507 0.8625 1.7341 1.3665 1.3874 1.5328 1.2263 1.0987 2.1855 1.6855 7.0002 1.6673 2.6729 2.1770 1.5763 1.3039 1.3772 1.6858 2.8109 7.4092 11.0193 6.1454 5.4679 5.5875 6.0278 6.1051 6.1394 5.9251 6.3652 6.5768 6.5232 6.6055 7.9342 1.5055 0.4997 0.7100 5.6302 0.5853 5.6215 2.5951 12.7118 0.4992 1.3236 4.9037 7.2222 2.0248 7.5886 4.9014 1.6565 0.0124 4.5019 1.0642 1.6029 53.0324 68.4886 20.3403 2.3416 21.3828 2.7113 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