Gaussian 09 GINC-KIMIK2035 CBGUSER 000219134 EM64L-G09RevD.01 28-Nov-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 181.57739999999995 0 1 AuxInfo=1/0/N:10,13,11,8,9,12,4,7,5,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23ClN2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s6;s4;s5;s4;s8s9;s2s7;s7;s8;s9;s10;s10;s10;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24096.inp" -scrdir="/scratch/" chk=000219134.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 000219134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 6 5 12 4 5 6 8 10 9 7 12 13 11 14 11 15 16 17 18 20 19 21 22 23 1.7256 1.3926 1.3248 1.4405 1.434 1.4301 1.3829 1.4932 1.4305 1.3821 1.4374 1.4881 1.4191 1.0903 1.3697 1.0913 1.1001 1.1 1.1 1.0902 1.0981 1.0977 1.1022 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 8 2 2 3 1 1 3 6 6 12 4 4 11 5 5 11 4 4 4 16 16 17 8 8 9 2 2 7 7 7 7 21 21 22 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 5 6 6 8 10 10 3 9 9 3 7 7 12 13 13 11 14 14 11 15 15 16 17 18 17 18 18 9 20 20 7 19 19 21 22 23 22 23 23 119.0035 117.4933 127.3009 115.2058 119.6245 123.0162 117.3593 122.8738 115.9374 121.1888 121.5776 116.1085 122.3138 117.6148 122.3217 120.0635 122.0432 120.0812 117.8756 119.5263 118.2083 122.2654 112.2595 111.9314 111.9325 105.9281 105.9272 108.4858 120.124 118.8848 120.9912 122.9883 117.3205 119.6913 112.8807 111.3375 111.3405 107.1275 107.1245 106.7 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 3 8 8 8 2 2 3 3 1 1 3 3 6 6 13 13 6 6 6 12 12 12 4 4 14 14 5 5 15 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 5 5 12 12 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 3 9 7 19 8 10 8 10 2 9 2 9 1 7 1 7 11 14 11 14 16 17 18 16 17 18 11 15 11 15 12 13 12 13 2 19 2 19 21 22 23 21 22 23 9 20 9 20 8 20 8 20 0.0009 -179.9984 0.0073 -179.9998 0.0123 -179.9844 -179.9851 0.0182 179.9927 -0.0079 -0.0096 179.9898 0.0119 -179.9919 -179.9856 0.0107 -0.0075 179.9929 179.9893 -0.0102 179.9735 -61.0492 60.9966 -0.0232 118.9541 -119.0001 179.9979 -0.0009 -0.0015 179.9997 179.9929 -0.0083 -0.0035 179.9952 -0.0061 -179.9989 179.9952 0.0024 179.988 -59.4794 59.457 -0.0133 120.5193 -120.5443 -0.0022 179.9996 179.9973 -0.0008 0.0067 -179.9952 -179.9945 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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= 5253 NPrTT= 26408 LenC2= 4947 LenP2D= 16978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.00D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.00924 0.01465 0.01518 0.01630 0.01660 0.01674 0.01857 0.01913 0.01940 0.02015 0.02062 0.02111 0.02143 0.02209 0.02270 0.06967 0.07290 0.07335 0.07380 0.14327 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16070 0.16111 0.19388 0.22133 0.23361 0.23551 0.24940 0.25000 0.25001 0.25421 0.27667 0.33021 0.33439 0.33441 0.33476 0.33662 0.33678 0.33702 0.33894 0.33932 0.34129 0.34667 0.34778 0.34813 0.37524 0.38998 0.39673 0.40385 0.42312 0.45655 0.47307 0.48674 0.49655 0.58644 0.71473 RFO step: Lambda=-6.36439891D-05 EMin= 8.55732189D-03 1 2 3 0.00250049 0.00000657 0.00000000 0.00000316 0.00000109 0.00000109 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 A40 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 3.46965 2.62486 2.53133 2.75040 2.77309 2.73116 2.65822 2.87980 2.70185 2.65290 2.70981 2.85989 2.69403 2.07206 2.63077 2.06640 2.08639 2.08600 2.08600 2.06984 2.07402 2.08568 2.08949 2.08948 2.05743 2.06083 2.23066 1.99169 2.06413 2.18270 2.03636 2.15915 2.01822 2.10582 2.13553 2.00474 2.14292 2.03576 2.15867 2.08875 2.15246 2.05917 2.07156 2.09934 2.03716 2.14669 1.90533 1.96050 1.96049 1.88738 1.88738 1.85991 2.08379 2.09027 2.10912 2.17942 2.03625 2.06752 1.92507 1.94526 1.94527 1.89234 1.89235 1.86123 0.00001 -3.14157 0.00002 -3.14157 0.00005 -3.14154 -3.14155 0.00005 3.14154 -0.00005 -0.00005 3.14154 0.00007 -3.14154 -3.14152 0.00005 0.00000 -3.14159 3.14158 0.00000 3.14135 -1.04852 1.04803 -0.00024 2.09308 -2.09356 -3.14158 0.00000 0.00002 -3.14159 3.14155 -0.00002 -0.00002 3.14159 -0.00002 3.14157 3.14156 -0.00004 3.14149 -1.03873 1.03849 -0.00009 2.10289 -2.10308 -0.00004 3.14157 3.14155 -0.00003 0.00003 -3.14158 -3.14155 0.00003 0.00064 -0.00068 -0.00075 -0.00142 -0.00036 -0.00220 -0.00097 -0.00088 -0.00027 -0.00123 0.00052 -0.00077 -0.00051 -0.00025 -0.00128 0.00003 -0.00057 -0.00022 -0.00022 -0.00023 0.00002 -0.00035 -0.00035 -0.00035 0.00035 0.00004 0.00038 -0.00042 0.00030 -0.00055 0.00025 -0.00006 0.00027 -0.00021 -0.00082 -0.00040 0.00122 -0.00054 0.00055 0.00000 -0.00033 0.00032 0.00001 -0.00018 0.00043 -0.00025 0.00052 -0.00010 -0.00009 -0.00030 -0.00030 0.00024 0.00037 -0.00007 -0.00030 -0.00054 -0.00006 0.00060 0.00047 -0.00020 -0.00020 -0.00012 -0.00012 0.00017 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 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00009 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 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00090 -0.00012 -0.00003 -0.00024 0.00005 -0.00050 -0.00047 -0.00067 -0.00020 -0.00108 -0.00036 -0.00039 -0.00067 -0.00002 -0.00048 0.00001 -0.00012 -0.00018 -0.00018 -0.00016 0.00004 -0.00013 -0.00015 -0.00015 0.00017 -0.00022 0.00109 -0.00087 0.00020 0.00088 -0.00107 0.00012 0.00006 -0.00017 0.00111 -0.00222 0.00112 -0.00024 -0.00034 0.00057 0.00003 -0.00024 0.00021 0.00018 -0.00004 -0.00013 -0.00035 -0.00039 -0.00039 0.00058 0.00058 0.00006 -0.00001 0.00011 -0.00010 -0.00029 0.00010 0.00020 -0.00005 -0.00046 -0.00046 0.00036 0.00036 0.00029 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00026 -0.00023 0.00001 0.00025 -0.00023 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 0.00013 -0.00012 0.00001 0.00013 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00452 -0.00163 -0.00099 -0.00333 -0.00016 -0.00535 -0.00153 -0.00193 -0.00065 -0.00190 0.00156 -0.00176 -0.00099 -0.00065 -0.00212 0.00015 -0.00174 -0.00058 -0.00057 -0.00056 0.00004 -0.00096 -0.00102 -0.00102 0.00175 0.00051 0.00177 -0.00227 0.00087 -0.00204 0.00117 -0.00013 0.00089 -0.00076 -0.00350 -0.00133 0.00483 -0.00244 0.00282 -0.00038 -0.00152 0.00154 -0.00002 -0.00069 0.00239 -0.00170 0.00249 -0.00020 -0.00018 -0.00210 -0.00210 0.00188 0.00159 0.00011 -0.00169 -0.00173 -0.00131 0.00305 0.00280 -0.00130 -0.00131 -0.00048 -0.00048 0.00070 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00012 -0.00097 0.00119 0.00012 -0.00096 0.00120 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00004 0.00046 -0.00038 0.00002 0.00045 -0.00040 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00543 -0.00174 -0.00102 -0.00358 -0.00011 -0.00584 -0.00199 -0.00260 -0.00085 -0.00297 0.00120 -0.00215 -0.00165 -0.00067 -0.00260 0.00016 -0.00186 -0.00076 -0.00076 -0.00072 0.00008 -0.00108 -0.00117 -0.00117 0.00191 0.00029 0.00286 -0.00314 0.00107 -0.00117 0.00010 -0.00002 0.00095 -0.00093 -0.00240 -0.00355 0.00596 -0.00268 0.00248 0.00019 -0.00149 0.00130 0.00019 -0.00051 0.00235 -0.00184 0.00214 -0.00059 -0.00057 -0.00152 -0.00152 0.00194 0.00158 0.00022 -0.00180 -0.00203 -0.00122 0.00324 0.00276 -0.00176 -0.00176 -0.00012 -0.00012 0.00099 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00013 -0.00071 0.00096 0.00014 -0.00071 0.00097 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00004 0.00059 -0.00050 0.00003 0.00057 -0.00051 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 3.47508 2.62311 2.53031 2.74683 2.77298 2.72531 2.65622 2.87720 2.70100 2.64993 2.71101 2.85774 2.69238 2.07139 2.62817 2.06656 2.08453 2.08525 2.08524 2.06912 2.07410 2.08460 2.08832 2.08832 2.05934 2.06112 2.23352 1.98855 2.06520 2.18153 2.03646 2.15913 2.01917 2.10488 2.13312 2.00119 2.14887 2.03309 2.16115 2.08895 2.15097 2.06047 2.07175 2.09883 2.03950 2.14485 1.90746 1.95991 1.95992 1.88586 1.88586 1.86184 2.08537 2.09049 2.10732 2.17739 2.03503 2.07076 1.92782 1.94350 1.94350 1.89223 1.89223 1.86222 0.00001 -3.14157 0.00002 3.14159 0.00004 -3.14155 -3.14155 0.00006 3.14156 -0.00004 -0.00004 3.14155 0.00006 -3.14157 -3.14153 0.00004 -0.00001 -3.14159 3.14157 0.00000 3.14148 -1.04924 1.04899 -0.00010 2.09237 -2.09259 -3.14158 0.00001 0.00001 -3.14158 3.14156 -0.00002 -0.00001 -3.14159 -0.00003 3.14159 3.14156 -0.00001 3.14153 -1.03814 1.03799 -0.00006 2.10346 -2.10359 -0.00002 3.14159 3.14156 -0.00002 0.00002 -3.14159 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002199 0.000432 0.008762 0.002504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.522144e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 6 5 12 4 5 6 8 10 9 7 12 13 11 14 11 15 16 17 18 20 19 21 22 23 1.8361 1.389 1.3395 1.4555 1.4675 1.4453 1.4067 1.5239 1.4298 1.4039 1.434 1.5134 1.4256 1.0965 1.3921 1.0935 1.1041 1.1039 1.1039 1.0953 1.0975 1.1037 1.1057 1.1057 -DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0014|-DE/DX = -0.0004|-DE/DX = -0.0022|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004 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 5 4 4 5 3 3 8 2 2 3 1 1 3 6 6 12 4 4 11 5 5 11 4 4 4 16 16 17 8 8 9 2 2 7 7 7 7 21 21 22 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 5 6 6 8 10 10 3 9 9 3 7 7 12 13 13 11 14 14 11 15 15 16 17 18 17 18 18 9 20 20 7 19 19 21 22 23 22 23 23 117.8819 118.077 127.8074 114.1156 118.266 125.0594 116.6746 123.7103 115.6353 120.6544 122.3566 114.8631 122.7802 116.6406 123.6827 119.6767 123.3268 117.9817 118.6915 120.2832 116.7206 122.9962 109.1671 112.3283 112.328 108.1388 108.1391 106.5647 119.3926 119.7637 120.8437 124.8714 116.6684 118.4603 110.2982 111.4551 111.4556 108.4233 108.4238 106.6404 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0012|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 12 12 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 3 8 8 8 2 2 3 3 1 1 3 3 6 6 13 13 6 6 6 12 12 12 4 4 14 14 5 5 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 5 5 12 12 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 3 9 7 19 8 10 8 10 2 9 2 9 1 7 1 7 11 14 11 14 16 17 18 16 17 18 11 15 11 15 12 13 12 13 2 19 2 19 21 22 23 21 22 23 9 20 9 20 8 20 8 0.0008 -179.999 0.0012 180.0014 0.0027 -179.997 -179.9974 0.0029 179.9972 -0.0031 -0.0027 179.997 0.0042 -179.997 -179.9959 0.0029 -0.0002 -179.9997 179.9995 -0.0001 179.9859 -60.0759 60.0476 -0.0137 119.9244 -119.952 -179.9993 0.0 0.0009 -179.9998 179.9977 -0.0011 -0.0013 -180.0001 -0.0009 179.9988 179.9979 -0.0024 179.9938 -59.5146 59.5013 -0.0049 120.4867 -120.4974 -0.002 179.9989 179.9975 -0.0016 0.0016 -179.9993 -179.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.57739999999995 AuxInfo=1/0/N:10,13,11,8,9,12,4,7,5,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23ClN2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s6;s4;s5;s4;s8s9;s2s7;s7;s8;s9;s10;s10;s10;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.524883 0.000000 2.758162 2.482616 0.000000 3.223019 3.760303 1.440493 0.000000 4.040907 1.392562 1.433992 2.457346 0.000000 1.725599 2.801666 1.430113 2.572363 2.418321 0.000000 2.643318 2.427929 2.463477 3.821959 2.782643 1.382130 0.000000 4.605368 4.177307 2.440648 1.382883 2.786942 3.797196 4.899243 0.000000 5.251515 2.393335 2.495422 2.840286 1.430471 3.753433 4.211529 2.416837 0.000000 2.912102 5.055615 2.578512 1.493212 3.856797 3.122859 4.503774 2.457643 4.330571 0.000000 5.468016 3.652745 2.848304 2.451286 2.419394 4.271938 5.067392 1.419148 1.369689 3.789522 0.000000 3.981721 1.324792 2.813633 4.248348 2.341646 2.412092 1.437409 5.000990 3.613427 5.286532 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22404 0.97465 1.00893 1.09105 0.91690 1.80277 1.78493 1.80145 0.22659 0.22807 0.22757 0.93148 0.70434 0.90525 0.89599 0.55842 0.95190 1.15973 0.83030 0.88656 0.75084 0.94862 1.15744 0.82570 -0.10324 0.27537 0.28203 1.17428 0.81376 0.75051 0.41248 0.90882 0.92104 0.80249 -0.17993 -0.14540 0.20463 1.17436 0.81387 0.75748 0.36639 0.92042 0.91229 0.76465 -0.20503 -0.11958 0.20370 1.17437 0.81380 0.76411 0.40368 0.90846 0.89167 0.78574 -0.00891 0.11015 0.22204 1.17434 0.81369 0.74114 0.74719 0.96239 0.79836 0.84152 0.07898 -0.00970 0.27145 1.17433 0.81389 0.75500 0.34260 0.91620 0.91415 0.77745 -0.21885 -0.18604 0.20021 1.17437 0.81399 0.75290 0.55244 0.93529 0.92616 0.76564 0.13820 0.15708 0.24733 1.17437 0.81399 0.75603 0.53443 0.91435 0.95546 0.75537 0.05304 0.15170 0.22479 1.17415 0.81427 0.72165 0.72999 0.94564 0.87508 0.92964 0.27120 0.14438 0.22898 1.17438 0.81409 0.75624 0.52233 0.95140 0.92334 0.74993 0.10971 -0.03189 0.24164 1.17440 0.81402 0.76691 0.52457 0.91109 0.92531 0.75694 0.25641 0.19944 0.22061 1.17414 0.81430 0.72098 0.73378 0.87702 0.94223 0.93361 0.14570 0.25440 0.23033 0.51913 0.24204 0.51268 0.21945 0.51516 0.25479 0.50905 0.24957 0.50905 0.24958 0.51622 0.22958 0.51827 0.24708 0.51269 0.25703 0.50676 0.24483 0.50676 0.24483 0.1729 -1.6277 0.0004 1.6368 -68.9279 -85.1808 -85.6888 1.7540 0.0023 -0.0017 11.0046 -5.2483 -5.7563 1.7540 0.0023 -0.0017 -35.1686 41.9270 -0.0986 -22.3415 29.6820 -0.0332 -6.2351 15.2726 -0.0339 0.0061 -1835.4889 -1359.2957 -104.9045 76.3209 -0.0568 54.6396 0.1116 -0.0880 0.1129 -516.9646 -377.5472 -245.4790 0.0278 -0.0300 16.1009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.57739999999995 AuxInfo=1/0/N:10,13,11,8,9,12,4,7,5,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23ClN2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s6;s4;s5;s4;s8s9;s2s7;s7;s8;s9;s10;s10;s10;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665524 0.000000 2.881016 2.518988 0.000000 3.344243 3.807607 1.455451 0.000000 4.185665 1.389014 1.467457 2.506440 0.000000 1.836061 2.833587 1.445265 2.605010 2.444442 0.000000 2.740330 2.459066 2.501321 3.876165 2.809416 1.403854 0.000000 4.749849 4.198977 2.456858 1.406668 2.812825 3.835838 4.950815 0.000000 5.394996 2.385788 2.517362 2.881960 1.429758 3.776884 4.237610 2.432811 0.000000 3.058941 5.154418 2.643639 1.523923 3.948688 3.218524 4.620902 2.495140 4.400591 0.000000 5.626842 3.673171 2.880604 2.492924 2.447389 4.317100 5.121410 1.425621 1.392143 3.844151 0.000000 4.078498 1.339523 2.830111 4.279613 2.337503 2.415030 1.433968 5.020095 3.613030 5.375304 4.781187 0.000000 3.042431 3.811042 3.908637 5.176918 4.320226 2.572488 1.513387 6.361881 5.746301 5.642634 6.623421 2.548630 0.000000 5.380318 5.294743 3.446379 2.151362 3.909227 4.741885 5.945626 1.096489 3.416798 2.634791 2.176150 6.100333 7.305893 0.000000 6.318622 2.537389 3.484327 3.974466 2.155433 4.599863 4.796030 3.447313 1.093491 5.493994 2.189022 3.874788 6.257582 4.349841 0.000000 4.130988 5.959861 3.521877 2.155489 4.657344 4.283185 5.677595 2.526986 4.811331 1.104070 3.952161 6.331815 6.741343 2.185571 5.885408 0.000000 2.756742 5.444500 2.995504 2.195232 4.356594 3.252517 4.608348 3.245402 4.956658 1.103866 4.521101 5.503423 5.467013 3.410015 6.030126 1.787829 0.000000 2.756424 5.444286 2.995325 2.195226 4.356459 3.252199 4.607994 3.245561 4.956655 1.103862 4.521225 5.503118 5.466619 3.410280 6.030112 1.787827 1.769697 0.000000 4.922241 2.078117 3.927608 5.376213 3.322113 3.408357 2.181931 6.075979 4.463638 6.458846 5.724480 1.097523 2.728817 7.163888 4.514218 7.426291 6.549298 6.548966 0.000000 6.694175 4.553084 3.975543 3.469905 3.447447 5.412322 6.186388 2.186878 2.168254 4.681180 1.095312 5.747283 7.694390 2.495803 2.549310 4.578869 5.381745 5.381934 6.629976 0.000000 4.142113 3.954217 4.661398 6.024945 4.771405 3.465461 2.160411 7.106646 6.150139 6.636406 7.183724 2.614738 1.103696 8.105999 6.488538 7.724084 6.493483 6.493116 2.326865 8.215891 0.000000 2.950049 4.477919 4.280987 5.422191 4.856947 2.911089 2.176483 6.667724 6.267838 5.706700 7.048031 3.288991 1.105710 7.550846 6.840543 6.799450 5.605586 5.317844 3.503286 8.125602 1.792232 0.000000 2.949844 4.477958 4.280939 5.422132 4.856938 2.911013 2.176487 6.667667 6.267818 5.706634 7.047986 3.289057 1.105708 7.550786 6.840542 6.799449 5.318161 5.605079 3.503411 8.125553 1.792237 1.773527 0.000000 1.0314782 0.6672630 0.4072285 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= 156 156 156 156 156 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 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= 5253 NPrTT= 26408 LenC2= 4930 LenP2D= 16852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.20D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -938.992915482103 -939.034957591935 -0.042042109832 -939.166289693162 -0.131332101227 -938.655944735005 0.510344958157 -939.181038110185 -0.525093375181 -939.239596155798 -0.058558045612 -939.240149048353 -0.000552892555 -939.240199343618 -0.000050295265 -939.240207445502 -0.000008101884 -939.240385161602 -0.000177716099 -939.240385113451 0.000000048150 -939.240385295722 -0.000000182271 -939.240385422928 -0.000000127206 -939.240385431450 -0.000000008522 -939.240385431863 -0.000000000414 -939.240385431935 -0.000000000072 -939.240385431943 -0.000000000008 -939.240385432 17 9.361257539009e+02 -3.894064313769e+03 1.174808101625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.80284983e-02 -6.40367117e-01 1.76054500e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018040534 -0.045494679 -0.000002393 -0.013453966 0.010752285 -0.000000042 -0.005654711 -0.002814456 -0.000002688 0.005127946 -0.006258233 0.000002315 0.004303267 0.019620287 -0.000001432 -0.015181019 0.026372385 0.000004176 0.007542517 0.018655198 0.000003103 -0.010848983 0.008033710 -0.000004305 0.013487091 0.009559016 0.000000212 -0.004263549 -0.017485813 0.000004119 -0.016600006 -0.005611971 -0.000004703 0.004960851 -0.008914730 -0.000006506 0.013215384 -0.003961999 -0.000002213 -0.001148409 -0.004139025 0.000004387 0.002128924 0.001441083 -0.000000546 -0.005201522 0.003381176 -0.000001576 0.002657898 -0.002321224 0.000260957 0.002657323 -0.002319497 -0.000258956 0.000076940 -0.000873633 0.000002235 -0.003092681 0.002201114 0.000000040 -0.000453807 0.005076725 0.000002188 0.000852101 -0.002448233 0.001392843 0.000847876 -0.002449488 -0.001391216 0.045494679 0.009371194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -939.249883891795 -939.250150384028 -0.000266492233 -939.250102025967 0.000048358061 -939.250169767374 -0.000067741407 -939.250173388517 -0.000003621143 -939.250305087365 -0.000131698847 -939.250305081757 0.000000005608 -939.250305169662 -0.000000087905 -939.250305344338 -0.000000174676 -939.250305363157 -0.000000018819 -939.250305364916 -0.000000001760 -939.250305365004 -0.000000000088 -939.250305365011 -0.000000000008 -939.250305365 13 9.354598564365e+02 -3.863743254269e+03 1.160051929553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713521 -14.003467 -9.983039 -9.951165 -9.944068 -9.943645 -9.938773 -9.933288 -9.915549 -9.913166 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0.800102 0.867794 0.880307 0.897098 0.919397 0.944978 0.955427 0.975897 0.995540 1.010346 1.055576 1.074711 1.089118 1.102948 1.126527 1.135759 1.152694 1.192542 1.201703 1.240104 1.273142 1.322458 1.335798 1.442665 1.489472 5.879599 5.910299 6.001211 8.874217 22.267987 22.483517 22.554488 22.589556 22.598675 22.617309 22.629027 22.657303 22.689555 22.744190 22.773334 31.547240 217.785787 137.016737 22.045492 15.955285 15.954037 15.954270 15.953960 15.954470 15.956162 15.955326 15.954548 15.953882 15.955934 15.955722 21.397799 20.479108 20.496596 20.497121 1.803790 2.306921 1.576799 2.165297 1.550402 1.750701 1.515342 1.542373 1.613505 1.595403 1.632016 1.305234 1.503725 1.423550 1.231098 1.495706 0.957698 1.409212 0.929758 1.626364 1.414053 1.057935 1.242027 1.240450 1.525701 1.680221 1.506374 1.162584 2.322986 1.681229 1.205032 1.918185 1.401805 1.612455 1.477184 2.721386 1.577116 1.702952 1.234353 1.112630 1.192793 1.886398 1.144185 1.229796 1.181512 1.267053 1.134745 1.216447 1.285323 0.892589 0.957008 1.471063 1.619652 1.328311 1.259994 1.433210 1.368452 1.442945 1.182203 1.551686 1.323458 1.565153 1.287844 1.323907 1.514185 1.947295 1.953402 1.412344 2.034648 1.953742 2.276249 1.441736 1.985220 1.744801 1.420317 2.328542 2.138037 1.523617 2.228006 2.581562 1.982950 1.501578 1.603527 2.576839 2.817437 2.121744 1.645950 2.892191 2.305841 3.093752 2.936705 2.245935 2.418283 2.503296 2.507080 2.728857 2.303100 2.461418 2.544466 2.385215 2.923955 2.785618 3.111155 2.866052 2.964076 2.829607 2.943552 2.824383 2.994887 2.523295 2.778341 2.576422 2.811301 2.784124 2.995423 2.658638 3.178959 3.119081 2.785218 2.792364 3.158651 2.779994 2.940079 3.926569 16.517349 16.575985 16.506061 34.903441 57.412833 57.409199 57.410310 57.403790 57.410809 57.397427 57.395293 57.390622 57.396051 57.393230 57.378689 80.068479 562.015506 9.354598564365D+02 PT541S 2017-11-28T09:22:03.000+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 N C C 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71352 -14.00347 -9.98304 -9.95116 -9.94407 -9.94364 -9.93877 -9.93329 -9.91555 -9.91317 -9.90921 -9.90553 -9.89429 -9.19281 -7.01832 -7.00530 -7.00426 -0.87568 -0.80663 -0.78021 -0.72959 -0.70653 -0.69703 -0.64697 -0.61617 -0.58641 -0.56279 -0.52519 -0.48020 -0.47273 -0.45056 -0.41604 -0.40239 -0.39859 -0.37741 -0.37694 -0.37125 -0.36547 -0.35469 -0.35217 -0.34649 -0.32153 -0.31669 -0.31632 -0.30038 -0.26998 -0.25841 -0.23475 -0.21126 -0.20601 -0.09010 -0.05731 -0.02867 -0.02381 0.03216 0.09436 0.09738 0.10748 0.11332 0.12111 0.13457 0.13797 0.13958 0.15114 0.15875 0.16605 0.16876 0.17747 0.18792 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0.25683 -0.25163 -0.34824 0.10467 1.78352 0.05772 -0.73481 0.17311 -0.96029 0.80445 -0.07829 -0.22315 -0.04874 -0.23227 -0.20720 -0.62799 -0.29631 -0.24600 0.14588 0.02398 -0.00270 0.06913 -0.02043 -0.05289 0.00168 -0.00481 0.06130 -0.00759 -0.09734 0.01932 0.04915 0.01227 -0.03305 0.02148 0.00481 -0.00367 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97492 1.00945 1.09129 0.92392 1.80175 1.78402 1.80173 0.22699 0.22876 0.22789 0.91434 0.68476 0.90473 0.91279 0.61118 0.97259 1.15978 0.83024 0.88979 0.76362 0.94283 1.14751 0.82665 -0.09550 0.26712 0.28286 1.17434 0.81380 0.74905 0.46096 0.89866 0.90546 0.79726 -0.18887 -0.17321 0.21339 1.17442 0.81391 0.75536 0.41545 0.90572 0.90124 0.75700 -0.18970 -0.10554 0.20477 1.17440 0.81382 0.76443 0.41416 0.90953 0.87915 0.78341 -0.01657 0.12262 0.22538 1.17452 0.81370 0.73905 0.79788 0.94352 0.74920 0.82515 0.06173 0.00947 0.26539 1.17438 0.81393 0.75587 0.36420 0.90918 0.90567 0.77124 -0.20808 -0.20356 0.20642 1.17441 0.81401 0.75382 0.55759 0.92609 0.92206 0.75930 0.12773 0.14346 0.25365 1.17439 0.81401 0.75622 0.54832 0.90915 0.95196 0.75083 0.04244 0.14766 0.22798 1.17419 0.81429 0.72257 0.73063 0.94152 0.85862 0.93059 0.25676 0.14723 0.23430 1.17441 0.81412 0.75584 0.53666 0.94506 0.91601 0.74640 0.11093 -0.01622 0.24318 1.17442 0.81402 0.76752 0.52273 0.90724 0.92346 0.75696 0.25458 0.19742 0.22502 1.17418 0.81432 0.72159 0.73770 0.85975 0.94061 0.93401 0.14327 0.24564 0.23282 0.51659 0.25336 0.51147 0.22057 0.51336 0.26433 0.50695 0.24927 0.50695 0.24928 0.51628 0.23199 0.51510 0.25127 0.51058 0.26575 0.50516 0.24530 0.50516 0.24530 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 N C C C C C C C C C C C H H H H H H H H H H -0.038949 -0.014902 0.349148 0.367361 -0.070328 -0.379606 0.510744 -0.432111 -0.322961 -0.810707 -0.226401 -0.543369 -0.803887 0.230052 0.267955 0.222304 0.243782 0.243775 0.251730 0.233625 0.223666 0.249539 0.249540 0.00000 -3.06028129e-03 -4.85619969e-01 1.36745174e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0078 -1.2343 0.0003 1.2343 -68.4196 -85.5523 -86.2864 2.3197 0.0014 -0.0007 11.6665 -5.4662 -6.2003 2.3197 0.0014 -0.0007 -38.1147 47.3030 -0.1173 -24.7442 31.6084 -0.0360 -7.1209 16.8755 -0.0398 0.0069 -1889.1827 -1421.4080 -106.0693 81.6131 -0.0903 61.8250 0.1658 -0.1090 0.1698 -537.0480 -389.7201 -256.8612 0.0451 -0.0382 18.2235 0 -939.2503054 9.045E-9 7.71E-4 8.6737758,-4.0640106,-4.6097652,1.7246151,0.0010407,-0.0005511 C01 [X(C11H10Cl1N1)] -0.0030603 -0.48562 0.0001367 @ 0.000067256 -0.000640821 -0.000000042 0.000249790 -0.001212277 0.000000271 0.000669837 -0.002467304 0.000000092 0.000032060 0.000961167 -0.000001437 0.000326746 0.000375137 -0.000000152 -0.001631352 0.003833045 -0.000000257 0.000289688 -0.002759489 -0.000001267 0.000289826 -0.000469730 0.000000390 -0.000566491 -0.000664265 0.000000577 0.000161268 0.000836344 0.000001251 0.001254780 0.000104204 0.000000366 -0.000311319 0.000883845 0.000001245 -0.000328495 0.000550539 0.000001305 0.000118168 0.000264025 -0.000000410 -0.000334890 0.000001717 -0.000000571 0.000683631 -0.000184933 -0.000000890 -0.000361697 0.000109432 0.000006854 -0.000363175 0.000108036 -0.000006074 -0.000204130 0.000251096 -0.000000907 0.000256327 0.000006369 0.000000522 0.000028873 -0.000445218 0.000000003 -0.000163356 0.000279267 -0.000204550 -0.000163343 0.000279814 0.000203679 181.57739999999995 AuxInfo=1/0/N:10,13,11,8,9,12,4,7,5,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23ClN2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s6;s4;s5;s4;s8s9;s2s7;s7;s8;s9;s10;s10;s10;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000219134 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.57739999999995 0 1 AuxInfo=1/0/N:10,13,11,8,9,12,4,7,5,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23ClN2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s6;s4;s5;s4;s8s9;s2s7;s7;s8;s9;s10;s10;s10;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15973.inp" -scrdir="/scratch/" chk=000219134-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 000219134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003744 0.000768 0.010412 0.003368 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.384925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.9811715882 158 364 158 50 50 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 0 181.57739999999995 AuxInfo=1/0/N:10,13,11,8,9,12,4,7,5,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23ClN2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s6;s4;s5;s4;s8s9;s2s7;s7;s8;s9;s10;s10;s10;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665524 0.000000 2.881015 2.518988 0.000000 3.344242 3.807607 1.455451 0.000000 4.185664 1.389014 1.467456 2.506440 0.000000 1.836061 2.833587 1.445265 2.605009 2.444442 0.000000 2.740330 2.459066 2.501321 3.876165 2.809416 1.403854 0.000000 4.749849 4.198978 2.456858 1.406669 2.812825 3.835838 4.950816 0.000000 5.394996 2.385788 2.517362 2.881960 1.429759 3.776884 4.237610 2.432810 0.000000 3.058941 5.154418 2.643639 1.523922 3.948688 3.218524 4.620903 2.495140 4.400590 0.000000 5.626842 3.673171 2.880605 2.492924 2.447390 4.317100 5.121411 1.425620 1.392142 3.844151 0.000000 4.078498 1.339523 2.830111 4.279613 2.337503 2.415030 1.433969 5.020095 3.613030 5.375303 4.781186 0.000000 3.042431 3.811042 3.908638 5.176918 4.320226 2.572489 1.513387 6.361882 5.746302 5.642635 6.623421 2.548630 0.000000 5.380318 5.294743 3.446379 2.151362 3.909228 4.741885 5.945627 1.096490 3.416798 2.634791 2.176150 6.100333 7.305893 0.000000 6.318622 2.537388 3.484327 3.974467 2.155433 4.599863 4.796030 3.447313 1.093492 5.493993 2.189023 3.874787 6.257582 4.349842 0.000000 4.130988 5.959861 3.521877 2.155488 4.657343 4.283185 5.677595 2.526986 4.811331 1.104069 3.952161 6.331815 6.741344 2.185571 5.885408 0.000000 2.756742 5.444500 2.995505 2.195232 4.356594 3.252518 4.608348 3.245402 4.956659 1.103866 4.521101 5.503423 5.467014 3.410016 6.030127 1.787828 0.000000 2.756424 5.444286 2.995325 2.195226 4.356459 3.252200 4.607995 3.245561 4.956655 1.103862 4.521225 5.503119 5.466619 3.410280 6.030112 1.787827 1.769696 0.000000 4.922241 2.078116 3.927608 5.376213 3.322113 3.408357 2.181931 6.075979 4.463639 6.458846 5.724479 1.097523 2.728817 7.163889 4.514218 7.426291 6.549298 6.548967 0.000000 6.694175 4.553084 3.975544 3.469906 3.447448 5.412322 6.186389 2.186879 2.168253 4.681179 1.095313 5.747282 7.694391 2.495803 2.549310 4.578869 5.381746 5.381935 6.629976 0.000000 4.142113 3.954217 4.661398 6.024945 4.771405 3.465461 2.160411 7.106647 6.150139 6.636406 7.183724 2.614739 1.103695 8.105999 6.488538 7.724084 6.493483 6.493116 2.326866 8.215892 0.000000 2.950049 4.477919 4.280987 5.422190 4.856947 2.911089 2.176483 6.667724 6.267838 5.706699 7.048031 3.288992 1.105710 7.550846 6.840542 6.799450 5.605586 5.317843 3.503287 8.125602 1.792232 0.000000 2.949844 4.477958 4.280939 5.422132 4.856937 2.911013 2.176487 6.667667 6.267818 5.706634 7.047986 3.289058 1.105708 7.550786 6.840542 6.799449 5.318162 5.605079 3.503411 8.125553 1.792236 1.773526 0.000000 C11H10ClN 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 0 181.57739999999995 AuxInfo=1/0/N:10,13,11,8,9,12,4,7,5,3,6,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:23ClN2C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;s3;s2s3;s1s3;s6;s4;s5;s4;s8s9;s2s7;s7;s8;s9;s10;s10;s10;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0314783 0.6672630 0.4072285 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= 5253 NPrTT= 26408 LenC2= 4930 LenP2D= 16852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.20D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -939.023635425019 -938.971381748425 0.052253676594 -939.088790172741 -0.117408424316 -938.981618639193 0.107171533547 -939.235841407655 -0.254222768462 -939.246262122500 -0.010420714844 -939.249753617592 -0.003491495092 -939.250239992689 -0.000486375097 -939.250262623146 -0.000022630457 -939.250267554004 -0.000004930857 -939.250268221527 -0.000000667524 -939.250288495344 -0.000020273817 -939.250288668249 -0.000000172904 -939.250288593663 0.000000074585 -939.250288723416 -0.000000129753 -939.250288731999 -0.000000008583 -939.250288732369 -0.000000000370 -939.250288732427 -0.000000000058 -939.250288732443 -0.000000000015 -939.250288732 19 9.354598438543e+02 -3.863743301482e+03 1.160051997307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. 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= 12561 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= 7.50D-15 1.39D-09 XBig12= 4.99D+02 1.45D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 1.42D+02 2.53D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 9.70D-01 1.65D-01. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 5.35D-04 2.35D-03. 51 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 1.17D-07 4.16D-05. 11 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 9.61D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 1.57D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.519 4.754 156.805 -0.002 0.000 61.391 393.030 6.306 344.507 -0.005 -0.002 95.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT986.800S 2017-11-28T09:26:21.000+01:00 -100.71352 -14.00346 -9.98303 -9.95116 -9.94406 -9.94364 -9.93877 -9.93329 -9.91556 -9.91317 -9.90922 -9.90553 -9.89429 -9.19281 -7.01832 -7.00530 -7.00426 -0.87568 -0.80663 -0.78021 -0.72959 -0.70653 -0.69703 -0.64697 -0.61617 -0.58641 -0.56279 -0.52519 -0.48020 -0.47273 -0.45055 -0.41604 -0.40239 -0.39859 -0.37741 -0.37694 -0.37124 -0.36546 -0.35469 -0.35217 -0.34650 -0.32153 -0.31669 -0.31632 -0.30039 -0.26998 -0.25841 -0.23475 -0.21126 -0.20601 -0.09010 -0.05731 -0.02866 -0.02380 0.03216 0.09433 0.09738 0.10747 0.11332 0.12111 0.13458 0.13797 0.13958 0.15114 0.15874 0.16606 0.16878 0.17743 0.18795 0.20666 0.22134 0.22999 0.23404 0.24422 0.24638 0.25842 0.26050 0.27966 0.28178 0.29263 0.30855 0.30909 0.32209 0.34199 0.34338 0.34909 0.35661 0.35947 0.36979 0.37603 0.38141 0.39003 0.39433 0.40897 0.41895 0.43433 0.44832 0.46053 0.46162 0.48904 0.49684 0.52435 0.52485 0.54902 0.56249 0.59753 0.62064 0.62172 0.63407 0.66267 0.66584 0.69374 0.70870 0.71851 0.78454 0.78678 0.80010 0.86780 0.88029 0.89708 0.91939 0.94498 0.95542 0.97590 0.99552 1.01029 1.05558 1.07471 1.08910 1.10291 1.12654 1.13573 1.15267 1.19255 1.20172 1.24011 1.27314 1.32245 1.33579 1.44269 1.48948 5.87964 5.91032 6.00122 8.87422 22.26799 22.48351 22.55448 22.58956 22.59868 22.61732 22.62902 22.65731 22.68955 22.74419 22.77333 31.54725 217.78579 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 N C C C C C C C C C C C H H H H H H H H H H -0.038890 -0.014988 0.349259 0.367232 -0.070172 -0.379780 0.510752 -0.431979 -0.322944 -0.810772 -0.226448 -0.543401 -0.803947 0.229998 0.267949 0.222336 0.243807 0.243800 0.251770 0.233649 0.223678 0.249545 0.249545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N C C C C C C C C C C C -0.038890 -0.014988 0.349259 0.367232 -0.070172 -0.379780 0.510752 -0.201981 -0.054994 -0.100828 0.007201 -0.291631 -0.081179 0.00000 -8.23617681e-02 4.78566222e-01 3.32503880e-05 1.93519029e+02 4.75441641e+00 1.56804950e+02 -1.55179294e-03 -3.89670806e-04 6.13912862e+01 -0.0016 -0.0013 0.0017 12.9508 14.0368 16.8452 51.5799 101.5103 158.3738 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 51.5025 101.5051 158.3506 203.4242 228.8324 229.3967 264.1677 265.5734 302.5868 315.9222 416.2474 434.4389 474.5723 506.9913 509.0989 526.2865 544.5469 600.1205 653.9381 716.9868 738.3567 776.9758 818.5292 887.1960 909.5351 912.5735 923.4209 990.9202 991.1935 1020.9994 1046.1293 1047.3557 1059.1842 1096.7461 1162.0893 1211.8481 1240.3735 1267.7968 1312.0630 1332.8583 1346.3257 1402.5336 1405.1704 1412.9660 1429.1239 1460.3298 1461.7764 1467.7497 1480.4200 1486.4851 1562.7833 1573.4448 1606.8406 2980.8839 2989.3829 3062.4668 3079.4450 3084.2545 3087.7826 3114.8815 3124.9685 3148.6090 3176.7342 4.5955 3.8542 1.0376 3.0605 12.1626 5.0477 1.0505 3.1665 3.7640 4.8189 4.9263 4.6182 3.6958 4.8869 3.4548 5.7665 4.7667 5.0389 3.4083 7.0783 6.8162 1.7824 2.4411 4.9305 4.2976 1.3469 1.3948 1.3427 1.9731 1.5083 1.5438 1.5313 3.4567 1.6871 1.3659 3.3041 3.3932 1.7606 2.9441 3.9153 3.5275 1.4055 1.2231 1.8534 2.9031 2.1003 1.0449 1.0469 1.0951 1.5028 7.1025 7.8900 5.9399 1.0365 1.0363 1.0975 1.0974 1.1001 1.0999 1.0915 1.0881 1.0919 1.0980 0.0072 0.0234 0.0153 0.0746 0.3752 0.1565 0.0432 0.1316 0.2030 0.2834 0.5029 0.5135 0.4904 0.7401 0.5276 0.9410 0.8328 1.0692 0.8587 2.1439 2.1894 0.6340 0.9636 2.2865 2.0947 0.6609 0.7008 0.7768 1.1421 0.9264 0.9954 0.9897 2.2848 1.1956 1.0868 2.8589 3.0758 1.6673 2.9861 4.0981 3.7672 1.6289 1.4229 2.1801 3.4935 2.6390 1.3155 1.3287 1.4141 1.9565 10.2201 11.5088 9.0359 5.4261 5.4564 6.0644 6.1311 6.1660 6.1788 6.2394 6.2608 6.3781 6.5284 0.5996 3.0826 0.3550 1.0868 1.4256 2.6285 0.2737 2.2702 1.4352 1.3942 2.1140 0.4284 0.8426 4.6339 0.7320 2.1020 5.1382 0.0000 5.1198 14.7650 16.1139 39.5405 23.9155 24.9688 3.7743 3.7511 7.8958 0.6649 0.2604 7.5357 2.0129 13.1146 8.0922 14.6414 9.8066 18.2417 6.6948 2.0929 9.8427 31.3565 2.6844 18.6384 15.6242 0.6472 11.2495 6.7798 14.7484 15.4656 15.5745 64.6273 25.9505 15.3491 5.3757 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