Gaussian 09 GINC-KIMIK2020 CBGUSER 000243735 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 187.55879999999996 0 1 AuxInfo=1/0/N:9,12,13,5,4,10,11,8,6,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClO1OCCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s4;s1s6;s3s7;s10;s11s12;s4;s5;s5;s9;s9;s9;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2718.inp" -scrdir="/scratch/" chk=000243735.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 000243735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 9 10 11 12 12 13 10 8 11 22 5 6 9 14 8 15 16 7 10 8 11 17 18 19 12 13 13 20 21 1.718 1.2026 1.3594 0.994 1.5492 1.5176 1.5265 1.1176 1.5293 1.1049 1.1044 1.4163 1.3885 1.4874 1.3974 1.0973 1.0965 1.0976 1.4084 1.4178 1.388 1.0931 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 9 4 4 4 8 8 15 4 4 7 6 6 8 2 2 5 4 4 4 17 17 18 1 1 6 3 3 7 10 10 13 11 11 12 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 6 9 14 9 14 14 8 15 16 15 16 16 7 10 10 8 11 11 5 7 7 17 18 19 18 19 19 6 12 12 7 13 13 13 20 20 12 21 21 112.5293 103.9718 112.0364 110.321 111.7429 109.3107 109.3427 107.3454 112.5282 111.8127 110.0181 109.8795 105.2691 111.587 128.4392 119.9634 109.8537 119.3519 130.7856 124.4558 128.6744 106.8689 111.8626 111.1486 111.7707 107.5173 107.1438 107.1411 120.6977 118.8237 120.4718 117.9091 121.6262 120.464 120.1927 119.5152 120.292 119.5272 120.1473 120.3249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 22 22 6 6 6 9 9 9 14 14 14 5 5 9 9 14 14 5 5 5 6 6 6 14 14 14 4 4 15 15 16 16 4 4 10 10 4 4 7 7 6 6 11 11 6 6 8 8 1 1 6 6 3 3 7 7 10 10 20 20 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 13 8 15 16 8 15 16 8 15 16 7 10 7 10 7 10 17 18 19 17 18 19 17 18 19 2 7 2 7 2 7 8 11 8 11 1 12 1 12 2 5 2 5 3 13 3 13 13 20 13 20 12 21 12 21 11 21 11 21 -179.6878 0.022 -6.1124 -127.2976 114.4662 114.7201 -6.4651 -124.7012 -123.2114 115.6034 -2.6328 4.9715 -173.8374 -116.0578 65.1333 122.7713 -56.0376 -60.2516 59.9442 179.5992 55.9705 176.1663 -64.1787 177.1228 -62.6814 56.9736 -175.0537 5.2771 -52.3024 128.0283 63.1514 -116.5178 -1.8084 179.1505 177.1147 -1.9263 1.5341 -179.4253 -177.1874 1.8531 178.1046 -2.2447 -2.9993 176.6514 -179.5129 0.7738 1.6784 -178.0349 178.4496 -1.4326 -0.6087 179.5091 -179.2454 0.4532 0.457 -179.8443 -0.5507 179.7512 179.3306 -0.3675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4733 LenP2D= 16379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.34D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00403 0.01005 0.01369 0.01668 0.01974 0.02044 0.02060 0.02117 0.02135 0.02224 0.02328 0.02542 0.04057 0.04266 0.04827 0.05486 0.05554 0.05690 0.06147 0.08629 0.09501 0.13086 0.14723 0.15992 0.16005 0.16026 0.16087 0.16425 0.17726 0.19387 0.22674 0.24538 0.24890 0.24959 0.25074 0.25376 0.27062 0.27934 0.28911 0.29918 0.30441 0.31828 0.32938 0.33213 0.33249 0.33993 0.34055 0.34217 0.34490 0.35324 0.39408 0.40893 0.43942 0.45546 0.46359 0.48326 0.48994 0.53677 1.00065 RFO step: Lambda=-4.52039443D-07. 1 2 3 0.00154155 0.00000129 0.00000000 0.00000515 0.00000506 0.00000506 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D53 D54 D55 D56 D57 D58 D59 D60 3.45853 2.37415 2.63082 1.87254 2.93919 2.88746 2.93537 2.09026 2.91914 2.08525 2.09188 2.68831 2.65159 2.82212 2.68414 2.08889 2.08779 2.08505 2.66458 2.68101 2.66861 2.06710 2.07351 1.93764 1.80410 1.95678 1.95034 1.94531 1.91904 1.88812 1.86333 1.97897 1.94931 1.92327 1.87953 1.86761 1.95090 2.25301 2.07901 1.90980 2.10716 2.26588 2.18416 2.23540 1.86346 1.93048 1.92093 1.94332 1.88852 1.89094 1.88816 2.10274 2.06983 2.11047 2.06905 2.13727 2.07681 2.09269 2.09482 2.09568 2.10001 2.10071 2.08243 -3.12171 0.00962 -0.23922 -2.36045 1.81102 1.85799 -0.26325 -2.37495 -2.30203 1.85992 -0.25179 0.19610 -2.97085 -1.90893 1.20730 2.28059 -0.88637 -0.95898 1.12695 -3.06255 1.05395 3.13988 -1.04962 -3.11741 -1.03148 1.06221 -2.95233 0.20767 -0.79618 2.36382 1.23514 -1.88805 -0.07126 3.09582 3.09287 -0.02324 0.06023 -3.09973 -3.10832 0.01491 3.07264 -0.08807 -0.09747 3.02500 -3.13653 0.01496 0.03635 -3.09534 3.12511 -0.01487 0.00154 -3.13843 -3.12955 0.00338 0.00174 3.13467 -0.00999 3.14018 3.12998 -0.00303 -0.00010 0.00037 0.00008 0.00001 -0.00003 0.00011 0.00007 -0.00002 0.00001 -0.00003 0.00001 -0.00017 0.00013 0.00004 0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00006 0.00002 0.00002 -0.00007 0.00000 -0.00003 0.00000 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00005 -0.00006 0.00005 -0.00006 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00011 -0.00002 -0.00009 0.00004 0.00001 -0.00005 0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00022 0.00014 0.00015 -0.00001 -0.00005 0.00003 0.00009 -0.00006 0.00009 -0.00004 0.00005 -0.00006 0.00001 0.00010 0.00007 0.00006 0.00004 0.00003 0.00001 0.00003 0.00004 0.00002 0.00006 0.00000 -0.00013 -0.00008 0.00022 -0.00022 0.00026 -0.00003 -0.00019 0.00026 -0.00025 0.00034 -0.00040 0.00021 -0.00003 0.00000 0.00003 -0.00009 0.00007 0.00002 0.00012 -0.00008 -0.00012 -0.00002 -0.00009 -0.00009 0.00004 0.00008 0.00009 -0.00003 0.00007 -0.00004 0.00008 0.00004 -0.00011 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00003 -0.00008 0.00008 -0.00176 -0.00221 -0.00250 -0.00215 -0.00260 -0.00289 -0.00209 -0.00254 -0.00283 0.00130 0.00095 0.00158 0.00124 0.00159 0.00125 0.00064 0.00063 0.00062 0.00028 0.00027 0.00026 0.00044 0.00043 0.00042 0.00232 0.00168 0.00272 0.00208 0.00293 0.00229 -0.00026 -0.00031 0.00005 0.00000 0.00028 0.00032 -0.00009 -0.00005 -0.00156 -0.00090 -0.00151 -0.00085 0.00015 0.00000 0.00010 -0.00005 0.00012 0.00007 0.00009 0.00004 -0.00012 -0.00018 0.00004 -0.00002 -0.00008 -0.00002 -0.00003 0.00003 -0.00085 0.00012 -0.00004 0.00001 -0.00006 0.00029 0.00014 -0.00002 0.00007 -0.00008 0.00004 -0.00038 0.00024 0.00020 -0.00007 -0.00003 0.00001 -0.00007 0.00014 0.00002 -0.00023 0.00007 0.00000 -0.00042 0.00005 -0.00021 -0.00011 0.00039 -0.00023 0.00010 -0.00013 -0.00014 0.00015 -0.00013 -0.00016 0.00040 -0.00007 -0.00019 0.00028 0.00006 0.00008 -0.00014 0.00019 -0.00019 -0.00001 -0.00003 -0.00005 0.00018 -0.00011 0.00000 0.00000 0.00047 0.00004 -0.00051 0.00013 0.00002 -0.00015 0.00026 -0.00019 -0.00007 0.00003 0.00001 -0.00005 -0.00005 -0.00054 -0.00036 -0.00002 -0.00055 0.00004 0.00038 -0.00015 -0.00006 0.00028 -0.00026 0.00026 0.00080 0.00027 0.00082 0.00005 0.00060 -0.00062 -0.00081 -0.00072 -0.00044 -0.00063 -0.00054 -0.00041 -0.00060 -0.00051 -0.00037 0.00035 -0.00070 0.00002 -0.00039 0.00033 -0.00002 -0.00009 -0.00050 -0.00057 0.00052 -0.00009 0.00109 0.00048 0.00054 -0.00021 0.00062 -0.00013 -0.00024 0.00022 -0.00033 0.00013 -0.00065 -0.00052 -0.00006 0.00007 0.00069 0.00016 0.00020 -0.00033 -0.00029 0.00024 -0.00042 0.00010 -0.00063 0.00026 0.00011 0.00000 -0.00011 0.00032 0.00023 -0.00008 0.00016 -0.00012 0.00009 -0.00044 0.00025 0.00029 0.00001 0.00002 0.00006 -0.00003 0.00015 0.00005 -0.00019 0.00008 0.00006 -0.00042 -0.00007 -0.00029 0.00010 0.00016 0.00002 0.00007 -0.00031 0.00012 -0.00010 0.00020 -0.00057 0.00061 -0.00009 -0.00020 0.00030 -0.00002 0.00015 -0.00012 0.00033 -0.00023 -0.00010 -0.00004 -0.00013 0.00009 -0.00007 0.00008 0.00009 0.00043 0.00011 -0.00055 0.00020 0.00005 -0.00026 0.00026 -0.00020 -0.00006 0.00009 -0.00002 -0.00008 -0.00013 -0.00046 -0.00212 -0.00223 -0.00305 -0.00211 -0.00222 -0.00304 -0.00216 -0.00227 -0.00308 0.00155 0.00175 0.00186 0.00206 0.00165 0.00184 0.00002 -0.00019 -0.00011 -0.00015 -0.00035 -0.00027 0.00003 -0.00017 -0.00010 0.00195 0.00204 0.00202 0.00210 0.00253 0.00262 -0.00028 -0.00040 -0.00045 -0.00057 0.00080 0.00023 0.00101 0.00044 -0.00103 -0.00111 -0.00089 -0.00098 -0.00009 0.00023 -0.00023 0.00008 -0.00053 -0.00045 0.00003 0.00011 0.00057 -0.00002 0.00024 -0.00035 -0.00037 0.00022 -0.00045 0.00014 3.45790 2.37441 2.63093 1.87254 2.93908 2.88779 2.93560 2.09018 2.91931 2.08513 2.09197 2.68787 2.65185 2.82241 2.68414 2.08891 2.08785 2.08502 2.66473 2.68105 2.66843 2.06719 2.07357 1.93722 1.80403 1.95649 1.95044 1.94547 1.91906 1.88819 1.86302 1.97909 1.94921 1.92347 1.87897 1.86823 1.95081 2.25281 2.07931 1.90978 2.10731 2.26576 2.18449 2.23517 1.86336 1.93044 1.92080 1.94341 1.88845 1.89102 1.88825 2.10317 2.06994 2.10992 2.06926 2.13733 2.07655 2.09295 2.09462 2.09561 2.10010 2.10069 2.08236 -3.12184 0.00917 -0.24134 -2.36268 1.80798 1.85587 -0.26547 -2.37800 -2.30419 1.85765 -0.25487 0.19765 -2.96910 -1.90707 1.20936 2.28223 -0.88452 -0.95896 1.12676 -3.06266 1.05380 3.13953 -1.04989 -3.11738 -1.03166 1.06211 -2.95038 0.20971 -0.79417 2.36592 1.23767 -1.88543 -0.07154 3.09542 3.09242 -0.02381 0.06103 -3.09950 -3.10732 0.01534 3.07161 -0.08918 -0.09836 3.02403 -3.13662 0.01519 0.03612 -3.09526 3.12458 -0.01531 0.00157 -3.13833 -3.12898 0.00335 0.00199 3.13432 -0.01036 3.14039 3.12953 -0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000369 0.000049 0.006015 0.001542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.523048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 9 10 11 12 12 13 10 8 11 22 5 6 9 14 8 15 16 7 10 8 11 17 18 19 12 13 13 20 21 1.8302 1.2563 1.3922 0.9909 1.5554 1.528 1.5533 1.1061 1.5447 1.1035 1.107 1.4226 1.4032 1.4934 1.4204 1.1054 1.1048 1.1034 1.41 1.4187 1.4122 1.0939 1.0973 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 11 5 5 5 6 6 9 4 4 4 8 8 15 4 4 7 6 6 8 2 2 5 4 4 4 17 17 18 1 1 6 3 3 7 10 10 13 11 11 12 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 6 9 14 9 14 14 8 15 16 15 16 16 7 10 10 8 11 11 5 7 7 17 18 19 18 19 19 6 12 12 7 13 13 13 20 20 12 21 21 111.0187 103.3673 112.1155 111.746 111.4581 109.9527 108.1813 106.7612 113.3869 111.6872 110.1954 107.6893 107.0063 111.7785 129.0879 119.1184 109.4235 120.7316 129.8253 125.143 128.079 106.7684 110.6085 110.0613 111.344 108.2044 108.3429 108.1836 120.4781 118.5927 120.921 118.5481 122.4567 118.9927 119.9021 120.0244 120.0734 120.3219 120.3618 119.3145 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 22 22 6 6 6 9 9 9 14 14 14 5 5 9 9 14 14 5 5 5 6 6 6 14 14 14 4 4 15 15 16 16 4 4 10 10 4 4 7 7 6 6 11 11 6 6 8 8 1 1 6 6 3 3 7 7 10 10 20 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 13 8 15 16 8 15 16 8 15 16 7 10 7 10 7 10 17 18 19 17 18 19 17 18 19 2 7 2 7 2 7 8 11 8 11 1 12 1 12 2 5 2 5 3 13 3 13 13 20 13 20 12 21 12 21 11 21 11 -178.8608 0.5514 -13.7063 -135.2441 103.764 106.4549 -15.0829 -136.0748 -131.8968 106.5654 -14.4266 11.2357 -170.2174 -109.3736 69.1733 130.668 -50.7851 -54.9454 64.5694 -175.4711 60.387 179.9019 -60.1387 -178.6143 -59.0995 60.86 -169.1559 11.8987 -45.6179 135.4367 70.7682 -108.1771 -4.0826 177.3772 177.2084 -1.3318 3.4508 -177.6014 -178.0938 0.854 176.0494 -5.0462 -5.5845 173.3199 -179.7098 0.8572 2.0828 -177.3501 179.0556 -0.8517 0.0883 -179.819 -179.3097 0.1935 0.1 179.6032 -0.5726 179.9189 179.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.55879999999996 AuxInfo=1/0/N:9,12,13,5,4,10,11,8,6,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClO1OCCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s4;s1s6;s3s7;s10;s11s12;s4;s5;s5;s9;s9;s9;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243675 0.000000 5.871438 2.998155 0.000000 3.222133 3.637191 4.783593 0.000000 4.705573 2.421977 4.457286 1.549242 0.000000 2.704569 3.543128 3.657181 1.517638 2.416349 0.000000 4.018270 2.427753 2.362055 2.427092 2.423042 1.416308 0.000000 5.063530 1.202586 3.006476 2.480237 1.529292 2.376781 1.487374 0.000000 3.406544 4.593121 5.745351 1.526534 2.550512 2.519913 3.488184 3.536436 0.000000 1.717955 4.798157 4.154080 2.617462 3.779357 1.388473 2.428604 3.688256 3.252261 0.000000 4.512465 3.154393 1.359441 3.739813 3.800172 2.428793 1.397431 2.623086 4.692330 2.795096 0.000000 2.695906 5.207779 3.676525 3.879613 4.790377 2.427905 2.810362 4.281302 4.533911 1.408383 2.424122 0.000000 3.990861 4.548875 2.424789 4.318525 4.805999 2.810562 2.443760 3.879104 5.126617 2.424101 1.417797 1.387993 0.000000 3.113985 4.376956 5.498573 1.117645 2.202705 2.161985 3.186016 3.260866 2.170169 2.928902 4.417828 4.249829 4.853921 0.000000 5.393633 2.738482 5.097174 2.220948 1.104893 3.240832 3.224263 2.171716 2.579261 4.573329 4.556034 5.602160 5.601838 2.938956 0.000000 5.235480 2.795543 5.020024 2.211638 1.104394 3.143478 3.143829 2.169573 3.334412 4.430604 4.452305 5.446834 5.464022 2.348334 1.755898 0.000000 3.946494 4.399876 5.449210 2.186735 2.824951 2.766620 3.429891 3.470369 1.097272 3.514847 4.510779 4.588603 5.005584 3.099802 2.628986 3.806445 0.000000 4.271628 5.019278 6.600545 2.177264 2.811425 3.475879 4.343466 4.078912 1.096516 4.282846 5.632115 5.598939 6.168663 2.534326 2.537388 3.377815 1.769364 0.000000 2.724560 5.520714 6.271272 2.185839 3.514750 2.829057 4.043179 4.400939 1.097595 3.077696 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71449 -18.80967 -18.74672 -9.98972 -9.98281 -9.96336 -9.93391 -9.93340 -9.92732 -9.92248 -9.91953 -9.89915 -9.88752 -9.19591 -7.02109 -7.00778 -7.00727 -1.00354 -0.97467 -0.84417 -0.79389 -0.76028 -0.69674 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5.140027 2.442894 1.418728 1.412170 0.000000 3.121382 4.512220 5.630140 1.106119 2.217523 2.170649 3.246090 3.329283 2.169922 2.936029 4.511152 4.278044 4.914108 0.000000 5.539472 2.766961 5.186145 2.235903 1.103466 3.298585 3.283372 2.186500 2.632288 4.655816 4.640010 5.693160 5.685467 2.906872 0.000000 5.238030 2.869874 4.978773 2.217432 1.106975 3.060597 3.072928 2.156573 3.429234 4.344643 4.379589 5.344266 5.358989 2.388224 1.776952 0.000000 4.224332 4.231623 5.376791 2.200785 2.797277 2.809902 3.359526 3.324184 1.105392 3.642782 4.470454 4.683526 5.024436 3.095438 2.655667 3.831071 0.000000 4.382035 5.030915 6.633807 2.193353 2.865061 3.501041 4.347276 4.069455 1.104811 4.335255 5.658063 5.640192 6.194959 2.499594 2.596334 3.539405 1.790406 0.000000 2.893300 5.470483 6.221932 2.208584 3.541008 2.818284 3.976406 4.333157 1.103363 3.109586 5.033628 4.368073 5.182721 2.529621 3.721553 4.317767 1.790798 1.788528 0.000000 2.909146 6.349185 4.635553 4.813327 5.835469 3.435085 3.914050 5.388681 5.362100 2.174455 3.446484 1.093863 2.176904 5.054973 6.713723 6.341529 5.511064 6.410675 4.963132 0.000000 4.965466 5.337030 2.730002 5.448024 5.863672 3.932258 3.446376 4.810552 6.200041 3.432659 2.188710 2.171515 1.097253 5.997526 6.709904 6.371609 6.023869 7.266224 6.200502 2.497557 0.000000 6.492874 3.976813 0.990903 5.696458 5.468611 4.445811 3.256884 4.024760 6.556283 4.691062 1.977271 3.926223 2.523693 6.435407 6.163170 5.919334 6.177855 7.495477 6.934488 4.646350 2.364161 0.000000 0.9729135 0.6232267 0.3987713 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4724 LenP2D= 16301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.74D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -995.925253601570 -995.908426284163 0.016827317407 -996.090262630969 -0.181836346805 -996.119347040261 -0.029084409293 -996.186058354567 -0.066711314306 -996.187873319100 -0.001814964532 -996.188172285342 -0.000298966243 -996.188250260999 -0.000077975656 -996.188256943414 -0.000006682416 -996.188317952614 -0.000061009199 -996.188317586250 0.000000366364 -996.188318204727 -0.000000618477 -996.188318344573 -0.000000139846 -996.188318364190 -0.000000019617 -996.188318365046 -0.000000000856 -996.188318365139 -0.000000000093 -996.188318365139 0.000000000000 -996.188318365136 0.000000000003 -996.188318365 18 9.930662155238e+02 -4.083553643704e+03 1.224702729222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.07217354e-01 1.08329603e+00 4.44090220e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.051324570 -0.003372841 -0.006780293 -0.082803075 -0.016210316 0.005963413 -0.029769419 0.006560005 0.002818657 0.000389559 -0.003128607 -0.010816389 0.008020453 -0.007646014 -0.002244791 -0.008608072 -0.006672787 -0.003734772 0.012832163 -0.004397506 -0.000319014 0.067273925 0.014716764 -0.005124455 0.009965280 -0.002581961 0.006133946 -0.031363853 0.009132746 0.005136646 0.006200264 0.010803516 0.000815831 0.011388958 0.003359782 -0.000585180 -0.009332117 -0.004911100 0.000663169 -0.001341884 0.000692526 0.006044242 -0.000597994 0.001141701 0.001401309 -0.002068757 0.001501018 -0.001716999 -0.004638927 0.000977898 0.003695455 0.000358379 -0.005713919 -0.001440948 0.003433914 0.001944610 0.000117905 0.000828954 0.000714319 -0.000150156 -0.002842103 0.006773187 0.000641310 0.001349782 -0.003683022 -0.000518886 0.082803075 0.016504881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.201007493347 -996.201060524107 -0.000053030760 -996.201056551331 0.000003972776 -996.201061286354 -0.000004735023 -996.201218233030 -0.000156946675 -996.201218429161 -0.000000196131 -996.201218378729 0.000000050432 -996.201218533804 -0.000000155075 -996.201218550483 -0.000000016680 -996.201218551011 -0.000000000527 -996.201218551083 -0.000000000073 -996.201218551076 0.000000000007 -996.201218551062 0.000000000014 -996.201218551 13 9.923157165487e+02 -4.055051066724e+03 1.210882742808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712876 -18.813254 -18.750003 -9.997611 -9.988678 -9.975711 -9.943919 -9.942672 -9.936059 -9.930975 -9.928809 -9.906862 -9.894582 -9.191805 -7.017490 -7.003858 -7.003588 -0.995440 -0.945549 -0.829649 -0.781457 -0.759520 -0.696332 -0.677509 -0.653995 -0.598101 -0.581305 -0.549772 -0.514241 -0.480923 -0.460199 -0.438572 -0.426492 -0.419721 -0.394312 -0.384334 -0.371467 -0.369479 -0.359975 -0.347146 -0.345340 -0.330399 -0.324540 -0.314071 -0.312044 -0.305293 -0.279973 -0.277392 -0.246317 -0.214424 -0.195870 -0.096496 -0.054214 -0.027025 -0.011966 0.017617 0.079714 0.085976 0.094448 0.106860 0.115464 0.131672 0.135694 0.140660 0.143318 0.158565 0.169845 0.175975 0.196430 0.207897 0.214573 0.225275 0.230393 0.248634 0.250425 0.259433 0.275397 0.284110 0.305017 0.311823 0.315399 0.318396 0.334376 0.350193 0.356700 0.357935 0.368069 0.374844 0.379881 0.384317 0.403504 0.417602 0.434802 0.444146 0.448097 0.464405 0.479668 0.481371 0.505797 0.517173 0.533101 0.552429 0.565801 0.583873 0.606255 0.617839 0.635536 0.691978 0.695346 0.703062 0.713190 0.723616 0.759701 0.801488 0.819317 0.841772 0.847277 0.874793 0.904787 0.932120 0.949896 0.959550 1.000581 1.011195 1.042229 1.072888 1.079631 1.103188 1.116406 1.120736 1.142620 1.155833 1.192032 1.206126 1.295401 1.376230 1.441387 1.684554 1.720509 5.878811 5.904563 5.922931 8.837794 22.251908 22.514408 22.551672 22.567367 22.569626 22.633811 22.658817 22.673908 22.692342 22.783542 41.498453 41.558071 217.745034 137.016879 29.116345 29.116760 15.956012 15.955945 15.955036 15.952975 15.954989 15.954647 15.951539 15.958441 15.955345 15.956890 21.398279 20.479386 20.497578 20.497517 2.580400 2.652228 1.737662 2.289003 1.657707 1.770185 1.954594 1.517615 1.531239 1.696198 1.459749 1.652844 1.729473 1.445781 1.505869 1.072529 1.354327 1.590653 1.225740 1.544762 1.426182 1.490311 2.011538 1.491754 1.665895 2.046070 1.531066 1.347887 1.461009 2.163351 2.217331 1.430519 1.874908 2.356914 1.776506 1.662083 2.663867 1.860919 1.539311 1.634943 1.632038 1.074697 1.438091 1.271180 1.402908 1.543014 1.510562 1.346962 1.221676 1.272880 1.478380 1.588109 1.481390 1.421398 1.370768 1.411771 1.494738 1.390216 1.326557 1.419464 1.592178 1.725811 1.586058 1.724516 1.769575 1.705291 1.976718 1.814719 2.095622 1.720862 1.958917 1.991419 1.980003 1.848215 2.076153 2.441624 2.114711 1.622222 1.959303 2.459608 1.737833 2.088774 1.984068 2.586790 2.598865 1.906320 2.566270 2.136623 2.922706 2.942752 2.703289 2.794351 2.678689 2.572473 2.610077 2.476911 2.593024 2.909558 2.887458 2.585606 2.907207 2.924986 2.886491 2.951764 2.959842 2.985312 2.950704 2.836341 2.689222 2.718272 2.867111 2.812279 2.688045 2.718325 3.105735 3.075202 3.366682 2.676011 3.021059 2.902329 5.110393 5.143617 16.517180 16.578398 16.511905 34.882604 57.411721 57.412590 57.411448 57.408362 57.402474 57.390385 57.399900 57.389797 57.387062 57.390024 105.846205 105.843046 561.970134 9.923157165487D+02 PT1004.700S 2018-01-20T11:25:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O C C C C C C C C C C H H H H H H H H H 0.004793 -0.134943 -0.374899 -0.191880 -0.563441 0.581942 -0.010786 0.007087 -0.732710 -0.464363 0.201489 -0.192979 -0.429581 0.250539 0.251843 0.254670 0.228243 0.228568 0.238878 0.252003 0.232758 0.362772 0.00000 -9.97571 -9.94392 -9.94267 -9.93606 -9.93097 -9.92881 -9.90686 -9.89458 -9.19180 -7.01749 -7.00386 -7.00359 -0.99544 -0.94555 -0.82965 -0.78146 -0.75952 -0.69633 -0.67751 -0.65400 -0.59810 -0.58130 -0.54977 -0.51424 -0.48092 -0.46020 -0.43857 -0.42649 -0.41972 -0.39431 -0.38433 -0.37147 -0.36948 -0.35998 -0.34715 -0.34534 -0.33040 -0.32454 -0.31407 -0.31204 -0.30529 -0.27997 -0.27739 -0.24632 -0.21442 -0.19587 -0.09650 -0.05421 -0.02702 -0.01197 0.01762 0.07971 0.08598 0.09445 0.10686 0.11546 0.13167 0.13569 0.14066 0.14332 0.15856 0.16984 0.17597 0.19643 0.20790 0.21457 0.22528 0.23039 0.24863 0.25043 0.25943 0.27540 0.28411 0.30502 0.31182 0.31540 0.31840 0.33438 0.35019 0.35670 0.35793 0.36807 0.37484 0.37988 0.38432 0.40350 0.41760 0.43480 0.44415 0.44810 0.46441 0.47967 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 0.74383 1.22402 0.97473 1.00996 1.08852 0.92628 1.78234 1.80310 1.80204 0.22897 0.22719 0.22783 0.66265 0.92858 0.90909 0.58423 0.96111 0.96972 1.13255 0.85912 0.98033 0.85683 1.06929 1.32485 0.96915 0.22016 0.41716 0.34320 1.13233 0.85938 0.95417 0.89510 1.04333 1.11071 1.29538 0.28780 0.29215 0.50540 1.17431 0.81410 0.72151 0.61148 0.88836 0.83547 0.90143 0.08696 0.05167 0.12435 1.17426 0.81414 0.72430 0.66290 0.84890 0.90509 0.92819 0.06903 0.17396 0.25613 1.17442 0.81373 0.75890 0.39708 0.90798 0.91976 0.74820 -0.28379 -0.18821 0.19298 1.17430 0.81379 0.74852 0.47522 0.90591 0.90358 0.81798 -0.11737 0.00368 0.24666 1.17466 0.81377 0.79132 0.34838 0.86949 0.90135 0.68458 0.07472 0.16168 0.16474 1.17426 0.81431 0.72581 0.69872 0.91558 0.91892 0.86738 0.21764 0.22752 0.15123 1.17442 0.81386 0.73289 0.77333 0.74641 0.94976 0.85907 -0.01801 0.10353 0.25376 1.17445 0.81385 0.77582 0.32684 0.77232 0.96227 0.79321 0.01681 0.00704 0.18156 1.17441 0.81406 0.75762 0.50983 0.92074 0.92830 0.75596 0.04990 0.07580 0.21718 1.17432 0.81415 0.74445 0.54779 0.90453 0.91644 0.81523 0.10466 0.10938 0.27397 0.51309 0.23200 0.50793 0.24040 0.50659 0.23632 0.50957 0.26420 0.51101 0.26315 0.50957 0.25252 0.51092 0.23296 0.51152 0.25905 0.48365 0.15512 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O C C C C C C C C C C H H H H H H H H H -0.054180 -0.172640 -0.375767 -0.209636 -0.556893 0.558947 0.027743 0.015303 -0.711380 -0.389021 0.175836 -0.203814 -0.404923 0.254905 0.251669 0.257093 0.226229 0.225832 0.237915 0.256127 0.229423 0.361231 0.00000 6.89582722e-01 1.10071629e+00 -2.59355668e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7527 2.7977 -0.0659 3.3021 -94.9294 -66.6398 -82.9860 -13.9482 0.6903 2.6366 -13.4110 14.8786 -1.4676 -13.9482 0.6903 2.6366 -65.8421 31.5933 4.0274 -35.1547 34.0967 3.4470 -29.3808 -9.2919 4.6251 -4.3488 -1963.8720 -1240.9596 -188.1113 -170.6703 50.8197 -114.6400 34.1728 49.4493 24.3223 -500.7147 -346.9945 -270.4415 21.8978 6.2711 -14.2465 0 -996.2012186 4.535E-9 1.005E-4 -9.9707433,11.0618759,-1.0911326,-10.3701679,0.513188,1.9602351 C01 [X(C10H9Cl1O2)] 0.6895827 1.1007163 -0.0259356 @ -0.000099660 0.000052949 -0.000016401 -0.000361581 -0.000043840 0.000062692 -0.000117176 -0.000035868 -0.000000175 -0.000006797 -0.000043044 -0.000003406 0.000089444 -0.000117001 -0.000023474 -0.000367232 0.000070123 0.000037662 0.000265352 0.000023643 -0.000051458 0.000330572 0.000008859 -0.000069835 0.000074258 -0.000010566 0.000068262 0.000310716 -0.000001787 -0.000028138 -0.000021583 0.000027408 0.000008831 -0.000148836 -0.000012597 0.000010723 0.000075949 -0.000049220 0.000010514 -0.000009498 0.000016236 0.000014407 0.000012821 0.000043583 0.000017658 -0.000029020 0.000045121 -0.000023044 -0.000011573 -0.000005806 -0.000001675 -0.000007251 -0.000019408 -0.000012725 -0.000015209 -0.000006684 -0.000003028 0.000010978 0.000019260 -0.000000582 -0.000004087 0.000023709 -0.000004240 0.000029412 0.000014930 0.000007432 187.55879999999996 AuxInfo=1/0/N:9,12,13,5,4,10,11,8,6,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClO1OCCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s4;s1s6;s3s7;s10;s11s12;s4;s5;s5;s9;s9;s9;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000243735 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:9,12,13,5,4,10,11,8,6,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClO1OCCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s4;s1s6;s3s7;s10;s11s12;s4;s5;s5;s9;s9;s9;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3286.inp" -scrdir="/scratch/" chk=000243735-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 000243735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000369 0.000113 0.012923 0.003290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.003173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.6513763399 156 360 156 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:9,12,13,5,4,10,11,8,6,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClO1OCCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s4;s1s6;s3s7;s10;s11s12;s4;s5;s5;s9;s9;s9;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408808 0.000000 6.052747 3.011324 0.000000 3.319033 3.695647 4.852894 0.000000 4.798038 2.489753 4.511619 1.555351 0.000000 2.814866 3.597242 3.727278 1.527981 2.419240 0.000000 4.134428 2.474462 2.417772 2.443657 2.438768 1.422593 0.000000 5.176534 1.256345 3.043397 2.488192 1.544742 2.380549 1.493400 0.000000 3.580916 4.558980 5.744412 1.553331 2.578964 2.546385 3.462329 3.485672 0.000000 1.830176 4.857506 4.222913 2.647118 3.796006 1.403162 2.436254 3.702107 3.323018 0.000000 4.661092 3.181176 1.392167 3.786586 3.833788 2.471116 1.420386 2.639088 4.691246 2.831381 0.000000 2.794243 5.260186 3.743933 3.910442 4.809136 2.447528 2.820227 4.296962 4.580445 1.410034 2.455598 0.000000 4.117583 4.575710 2.463909 4.351375 4.823233 2.835126 2.446171 3.884579 5.140027 2.442894 1.418728 1.412170 0.000000 3.121382 4.512220 5.630139 1.106119 2.217523 2.170650 3.246090 3.329283 2.169922 2.936030 4.511152 4.278044 4.914109 0.000000 5.539472 2.766961 5.186145 2.235904 1.103466 3.298585 3.283371 2.186500 2.632288 4.655816 4.640010 5.693159 5.685467 2.906871 0.000000 5.238030 2.869875 4.978774 2.217433 1.106976 3.060598 3.072928 2.156574 3.429234 4.344643 4.379589 5.344265 5.358989 2.388224 1.776952 0.000000 4.224332 4.231624 5.376791 2.200785 2.797277 2.809902 3.359527 3.324184 1.105391 3.642782 4.470454 4.683526 5.024436 3.095438 2.655667 3.831071 0.000000 4.382036 5.030916 6.633807 2.193353 2.865062 3.501041 4.347277 4.069456 1.104811 4.335255 5.658063 5.640192 6.194959 2.499594 2.596334 3.539405 1.790406 0.000000 2.893301 5.470484 6.221932 2.208584 3.541009 2.818284 3.976407 4.333157 1.103364 3.109586 5.033628 4.368073 5.182721 2.529621 3.721554 4.317767 1.790798 1.788528 0.000000 2.909146 6.349186 4.635553 4.813327 5.835468 3.435084 3.914051 5.388681 5.362100 2.174455 3.446484 1.093863 2.176904 5.054973 6.713723 6.341529 5.511064 6.410675 4.963132 0.000000 4.965466 5.337031 2.730001 5.448024 5.863671 3.932258 3.446377 4.810552 6.200041 3.432659 2.188710 2.171516 1.097253 5.997526 6.709905 6.371610 6.023870 7.266224 6.200503 2.497557 0.000000 6.492874 3.976813 0.990903 5.696458 5.468610 4.445810 3.256884 4.024760 6.556283 4.691062 1.977271 3.926223 2.523692 6.435407 6.163170 5.919334 6.177855 7.495477 6.934489 4.646351 2.364161 0.000000 C10H9ClO2 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 0 187.55879999999996 AuxInfo=1/0/N:9,12,13,5,4,10,11,8,6,7,1,3,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClO1OCCC3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s4;s1s6;s3s7;s10;s11s12;s4;s5;s5;s9;s9;s9;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9729135 0.6232267 0.3987713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4724 LenP2D= 16301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.74D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -995.950684332827 -995.406423622030 0.544260710797 -995.911940658656 -0.505517036626 -996.179124467997 -0.267183809341 -996.187002979693 -0.007878511695 -996.200437797260 -0.013434817567 -996.200934166357 -0.000496369097 -996.201140516603 -0.000206350245 -996.201180040711 -0.000039524108 -996.201186011613 -0.000005970902 -996.201187699154 -0.000001687541 -996.201215831787 -0.000028132633 -996.201215862181 -0.000000030394 -996.201215865457 -0.000000003276 -996.201216037714 -0.000000172258 -996.201216043926 -0.000000006211 -996.201216044558 -0.000000000633 -996.201216044588 -0.000000000030 -996.201216044585 0.000000000003 -996.201216045 19 9.923157666846e+02 -4.055050951026e+03 1.210882591957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 3.75D+02 1.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 1.08D+02 1.57D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 5.65D-01 8.84D-02. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 4.95D-04 2.52D-03. 51 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 8.07D-08 3.09D-05. 11 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 8.17D-12 3.96D-07. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 1.45D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.138 -1.797 144.185 1.929 -5.196 63.415 342.699 3.184 262.174 11.812 -15.821 99.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT919S 2018-01-20T11:29:06.000+01:00 -100.71289 -18.81326 -18.75000 -9.99762 -9.98867 -9.97572 -9.94392 -9.94267 -9.93606 -9.93097 -9.92880 -9.90685 -9.89457 -9.19182 -7.01750 -7.00387 -7.00360 -0.99544 -0.94555 -0.82965 -0.78146 -0.75952 -0.69633 -0.67751 -0.65400 -0.59810 -0.58131 -0.54977 -0.51424 -0.48093 -0.46020 -0.43857 -0.42648 -0.41972 -0.39431 -0.38433 -0.37147 -0.36948 -0.35998 -0.34715 -0.34534 -0.33040 -0.32454 -0.31407 -0.31204 -0.30529 -0.27998 -0.27740 -0.24632 -0.21443 -0.19586 -0.09650 -0.05422 -0.02703 -0.01197 0.01762 0.07972 0.08598 0.09445 0.10686 0.11547 0.13167 0.13569 0.14065 0.14332 0.15857 0.16985 0.17598 0.19643 0.20790 0.21456 0.22527 0.23039 0.24865 0.25040 0.25948 0.27541 0.28412 0.30506 0.31181 0.31539 0.31837 0.33438 0.35021 0.35669 0.35793 0.36810 0.37484 0.37991 0.38432 0.40353 0.41768 0.43482 0.44414 0.44810 0.46438 0.47965 0.48137 0.50580 0.51718 0.53308 0.55243 0.56581 0.58389 0.60622 0.61783 0.63553 0.69197 0.69534 0.70304 0.71316 0.72355 0.75969 0.80150 0.81927 0.84179 0.84731 0.87480 0.90478 0.93212 0.94989 0.95954 1.00062 1.01121 1.04225 1.07288 1.07962 1.10320 1.11639 1.12075 1.14261 1.15581 1.19210 1.20612 1.29540 1.37623 1.44139 1.68453 1.72048 5.87881 5.90454 5.92286 8.83778 22.25191 22.51441 22.55167 22.56737 22.56963 22.63382 22.65881 22.67391 22.69234 22.78354 41.49845 41.55808 217.74502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O C C C C C C C C C C H H H H H H H H H -0.054126 -0.172683 -0.375753 -0.209516 -0.556876 0.558905 0.027650 0.015375 -0.711353 -0.389080 0.175698 -0.203782 -0.404760 0.254887 0.251629 0.257069 0.226211 0.225815 0.237907 0.256131 0.229413 0.361238 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.054126 -0.172683 -0.014515 0.045370 -0.048177 0.558905 0.027650 0.015375 -0.021420 -0.389080 0.175698 0.052350 -0.175347 0.00000 -8.41771539e-01 -9.88520276e-01 4.41462316e-02 1.58138166e+02 -1.79714989e+00 1.44185044e+02 1.92853506e+00 -5.19632171e+00 6.34149338e+01 -7.2149 -0.0015 0.0001 0.0006 2.7841 8.4085 68.8710 72.2678 110.0620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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