Gaussian 09 GINC-KIMIK2021 CBGUSER 000205845 EM64L-G09RevD.01 15-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 272.4714999999999 0 1 AuxInfo=1/0/N:9,13,7,12,14,15,16,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24ClClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s1s9;s10;s2s12;s3s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4598.inp" -scrdir="/scratch/" chk=000205845.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 000205845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 12 12 13 13 14 14 15 13 15 16 10 11 11 7 8 11 9 17 18 10 12 13 19 20 14 15 21 22 23 16 24 16 1.7956 1.7123 1.7107 1.3979 1.4333 1.1952 1.4773 1.4185 1.421 1.5371 1.1169 1.1166 1.4332 1.3875 1.5184 1.1119 1.1122 1.3811 1.4055 1.09 1.1068 1.1077 1.4063 1.0904 1.4025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 7 7 8 6 6 6 9 9 17 6 6 10 7 7 7 13 13 19 4 4 8 4 4 5 8 8 15 1 1 1 9 9 22 10 10 16 2 2 12 3 3 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 11 8 11 11 9 17 18 17 18 18 10 12 12 13 19 20 19 20 20 8 14 14 5 6 6 15 21 21 9 22 23 22 23 23 16 24 24 12 16 16 14 15 15 107.3631 125.4545 124.2682 109.1222 111.3868 108.1277 108.3631 110.7379 110.9806 107.0888 106.0393 133.3492 120.5997 111.5347 110.0791 110.0788 110.2518 109.4167 105.294 109.8949 126.951 123.1537 121.1944 107.4832 131.287 116.5101 122.3451 121.1446 109.5242 107.3413 107.1859 112.7388 111.5996 108.2128 115.6193 122.361 122.0196 118.5017 119.2504 122.2479 118.6568 119.4741 121.8691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 12 12 6 6 10 10 7 7 7 19 19 19 20 20 20 4 4 8 8 8 8 21 21 10 10 24 24 2 2 12 12 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 10 10 11 11 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 14 5 6 9 17 18 9 17 18 10 12 10 12 4 5 4 5 13 19 20 13 19 20 13 19 20 4 14 4 14 15 21 15 21 1 22 23 1 22 23 1 22 23 16 24 16 24 2 16 2 16 3 15 3 15 3 14 3 14 0.4943 -179.2944 179.6683 -2.2642 77.1618 -160.9439 -45.1928 -89.2001 32.6942 148.4452 -170.9758 10.318 -2.8778 178.4161 171.4947 -10.7054 3.2238 -178.9763 -178.1157 -55.4016 60.2328 61.5148 -175.7711 -60.1366 -57.2826 65.4315 -178.9341 1.4602 -178.7416 -179.6329 0.1654 178.3733 -1.452 -0.182 179.9927 66.479 -52.9609 -174.9944 -56.1361 -175.5761 62.3905 -171.4868 69.0733 -52.9602 179.7252 -0.364 -0.0374 179.8734 -179.9851 0.0881 -0.1576 179.9156 179.9692 -0.0606 0.0581 -179.9717 0.0796 -179.8904 -179.9942 0.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38032 LenC2= 6625 LenP2D= 21231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.51D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00412 0.00552 0.00889 0.01415 0.01721 0.01810 0.01956 0.02034 0.02039 0.02053 0.02145 0.02171 0.02206 0.03539 0.04162 0.04771 0.04926 0.05038 0.05365 0.05766 0.08381 0.09380 0.12309 0.12757 0.15594 0.16000 0.16021 0.16049 0.19845 0.21757 0.22131 0.22518 0.24000 0.24050 0.24536 0.25001 0.25002 0.25009 0.25382 0.25624 0.28176 0.28804 0.31111 0.31902 0.32006 0.32373 0.32470 0.32842 0.32966 0.34411 0.34680 0.34779 0.34883 0.35347 0.36416 0.39131 0.40520 0.42020 0.42667 0.44776 0.45748 0.45810 0.47162 0.48924 1.07611 RFO step: Lambda=-4.14697953D-07. 1 2 3 0.00289814 0.00000574 0.00000000 0.00000354 0.00000219 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.59514 3.41841 3.41711 2.66778 2.75536 2.33918 2.77597 2.66075 2.65578 2.92377 2.08633 2.08790 2.67930 2.65049 2.88628 2.08902 2.09478 2.63397 2.67623 2.06545 2.08049 2.07717 2.67894 2.06318 2.67537 1.86483 2.20678 2.14565 1.92988 1.95731 1.87475 1.89528 1.92690 1.91891 1.88881 1.85858 2.31065 2.11392 1.96854 1.92129 1.90769 1.90750 1.88663 1.86926 1.91434 2.22860 2.14024 2.16367 1.85703 2.26248 2.03910 2.14265 2.10143 1.92474 1.83293 1.82855 1.97897 1.95993 1.92844 2.03367 2.13222 2.11729 2.05181 2.10841 2.12296 2.05509 2.11162 2.11647 0.00127 -3.13952 3.13340 -0.00968 1.41120 -2.75184 -0.71286 -1.68112 0.43903 2.47801 -3.11151 0.03832 -0.01409 3.13574 3.11409 -0.02911 0.01484 -3.12836 -2.96339 -0.82791 1.22063 1.22985 -2.91787 -0.86932 -0.85291 1.28257 -2.95207 0.00763 -3.13471 -3.14107 -0.00023 3.13182 -0.01034 -0.00054 3.14048 1.14694 -0.90274 -3.10403 -0.99626 -3.04594 1.03596 -3.02503 1.20847 -0.99282 3.14127 -0.00176 0.00057 3.14073 3.14152 0.00097 0.00048 -3.14007 -3.14125 -0.00014 0.00177 -3.14031 -0.00007 -3.14116 3.14045 -0.00065 -0.00017 0.00016 0.00017 0.00001 0.00006 0.00035 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00006 -0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00006 0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00089 0.00004 0.00007 -0.00008 0.00018 0.00026 -0.00003 -0.00012 0.00007 -0.00005 -0.00004 0.00002 0.00001 -0.00003 0.00034 -0.00005 -0.00005 -0.00006 -0.00006 0.00007 0.00003 0.00001 -0.00009 0.00007 0.00025 -0.00017 -0.00016 0.00014 -0.00009 0.00028 -0.00031 0.00032 -0.00025 0.00014 -0.00020 0.00004 0.00000 -0.00005 -0.00021 0.00026 0.00000 -0.00007 -0.00010 0.00013 0.00012 -0.00001 -0.00011 0.00015 0.00008 -0.00025 0.00018 0.00020 -0.00037 0.00038 0.00034 0.00041 -0.00040 -0.00030 -0.00032 0.00022 0.00008 -0.00030 0.00013 0.00000 -0.00012 0.00010 0.00001 -0.00012 0.00034 -0.00028 -0.00033 -0.00073 -0.00360 -0.00394 -0.00418 -0.00125 -0.00160 -0.00183 0.00144 0.00289 -0.00067 0.00078 -0.00114 -0.00158 0.00087 0.00044 -0.00031 -0.00036 -0.00005 0.00006 0.00001 0.00032 0.00037 0.00032 0.00063 0.00018 0.00076 -0.00107 -0.00048 -0.00096 -0.00089 0.00066 0.00073 0.00124 0.00080 0.00181 0.00110 0.00066 0.00167 0.00104 0.00061 0.00161 0.00069 0.00055 0.00000 -0.00015 -0.00012 -0.00040 -0.00019 -0.00047 0.00000 0.00027 0.00014 0.00041 -0.00008 -0.00036 0.00021 -0.00007 -0.00004 0.00032 0.00034 0.00006 0.00004 0.00010 -0.00009 0.00012 -0.00013 0.00011 0.00002 0.00005 -0.00008 0.00010 -0.00010 -0.00001 -0.00002 0.00010 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00016 0.00007 0.00006 -0.00011 0.00009 0.00005 -0.00016 -0.00020 0.00004 0.00009 0.00017 -0.00002 0.00002 0.00000 -0.00034 0.00014 0.00030 -0.00015 0.00004 0.00003 -0.00005 -0.00001 0.00005 -0.00009 -0.00008 0.00017 -0.00009 0.00003 0.00006 -0.00032 -0.00010 0.00014 0.00002 0.00006 0.00019 -0.00010 0.00004 0.00006 0.00003 -0.00011 0.00008 0.00002 -0.00008 0.00006 -0.00050 -0.00080 0.00090 0.00085 -0.00204 -0.00207 -0.00206 -0.00315 -0.00317 -0.00316 -0.00039 0.00007 0.00060 0.00105 0.00005 -0.00001 -0.00090 -0.00096 0.00217 0.00183 0.00213 0.00231 0.00197 0.00227 0.00201 0.00168 0.00197 -0.00004 0.00024 -0.00043 -0.00015 -0.00035 -0.00037 0.00016 0.00014 -0.00019 0.00014 -0.00018 -0.00002 0.00031 -0.00002 0.00000 0.00033 0.00000 0.00037 0.00042 0.00003 0.00008 -0.00034 -0.00007 -0.00031 -0.00004 0.00041 0.00007 0.00036 0.00002 -0.00013 0.00023 -0.00040 -0.00005 -0.00093 0.00036 0.00041 -0.00002 0.00022 0.00036 -0.00012 0.00000 -0.00007 0.00006 -0.00002 0.00007 -0.00007 0.00007 0.00024 -0.00007 -0.00007 0.00004 -0.00006 0.00004 0.00003 0.00001 -0.00012 0.00003 0.00009 -0.00010 -0.00009 0.00004 0.00001 0.00033 -0.00047 0.00012 -0.00020 0.00023 -0.00003 0.00002 0.00001 -0.00004 -0.00055 0.00040 0.00030 -0.00022 -0.00006 0.00016 0.00007 -0.00001 -0.00006 0.00007 0.00001 -0.00008 0.00008 0.00023 -0.00031 0.00006 0.00024 0.00055 -0.00038 -0.00023 -0.00013 0.00012 0.00012 -0.00024 0.00015 -0.00011 -0.00005 0.00012 -0.00007 -0.00006 -0.00016 -0.00108 0.00057 0.00011 -0.00565 -0.00601 -0.00623 -0.00440 -0.00477 -0.00499 0.00105 0.00295 -0.00007 0.00184 -0.00110 -0.00159 -0.00003 -0.00052 0.00185 0.00147 0.00208 0.00237 0.00198 0.00259 0.00238 0.00200 0.00261 0.00014 0.00101 -0.00150 -0.00063 -0.00130 -0.00126 0.00083 0.00087 0.00105 0.00095 0.00163 0.00107 0.00097 0.00165 0.00104 0.00094 0.00162 0.00106 0.00097 0.00002 -0.00007 -0.00046 -0.00047 -0.00050 -0.00051 0.00041 0.00034 0.00050 0.00043 -0.00020 -0.00013 -0.00019 -0.00012 3.59420 3.41877 3.41752 2.66776 2.75558 2.33953 2.77585 2.66075 2.65571 2.92383 2.08632 2.08796 2.67923 2.65057 2.88652 2.08895 2.09471 2.63401 2.67617 2.06549 2.08052 2.07718 2.67882 2.06321 2.67545 1.86473 2.20669 2.14569 1.92989 1.95764 1.87428 1.89539 1.92670 1.91914 1.88879 1.85859 2.31067 2.11388 1.96799 1.92169 1.90799 1.90727 1.88657 1.86942 1.91441 2.22859 2.14019 2.16374 1.85704 2.26240 2.03918 2.14288 2.10112 1.92480 1.83317 1.82910 1.97859 1.95970 1.92831 2.03379 2.13234 2.11705 2.05196 2.10830 2.12292 2.05522 2.11155 2.11641 0.00112 -3.14060 3.13397 -0.00957 1.40555 -2.75785 -0.71910 -1.68552 0.43427 2.47302 -3.11047 0.04127 -0.01416 3.13758 3.11299 -0.03070 0.01481 -3.12888 -2.96154 -0.82644 1.22271 1.23221 -2.91588 -0.86673 -0.85053 1.28457 -2.94947 0.00777 -3.13371 3.14061 -0.00086 3.13051 -0.01160 0.00028 3.14136 1.14799 -0.90180 -3.10240 -0.99518 -3.04497 1.03762 -3.02400 1.20940 -0.99120 -3.14086 -0.00079 0.00060 3.14066 3.14106 0.00051 -0.00003 -3.14058 -3.14083 0.00020 0.00227 -3.13988 -0.00027 -3.14129 3.14025 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000045 0.009553 0.002897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.230330e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 12 12 13 13 14 14 15 13 15 16 10 11 11 7 8 11 9 17 18 10 12 13 19 20 14 15 21 22 23 16 24 16 1.9025 1.8089 1.8083 1.4117 1.4581 1.2378 1.469 1.408 1.4054 1.5472 1.104 1.1049 1.4178 1.4026 1.5274 1.1055 1.1085 1.3938 1.4162 1.093 1.1009 1.0992 1.4176 1.0918 1.4157 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 10 7 7 8 6 6 6 9 9 17 6 6 10 7 7 7 13 13 19 4 4 8 4 4 5 8 8 15 1 1 1 9 9 22 10 10 16 2 2 12 3 3 14 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 11 8 11 11 9 17 18 17 18 18 10 12 12 13 19 20 19 20 20 8 14 14 5 6 6 15 21 21 9 22 23 22 23 23 16 24 24 12 16 16 14 15 15 106.8468 126.4391 122.9367 110.574 112.1456 107.4154 108.5915 110.4033 109.9453 108.2211 106.4887 132.3907 121.1189 112.7889 110.0819 109.3025 109.2915 108.0961 107.1007 109.6835 127.6896 122.6268 123.9694 106.4001 129.6305 116.8319 122.7648 120.4033 110.2797 105.0193 104.768 113.3864 112.2955 110.4912 116.5208 122.1672 121.3119 117.56 120.8032 121.6368 117.7483 120.9871 121.2647 -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 = 0.0|-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 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 11 11 10 10 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 12 12 6 6 10 10 7 7 7 19 19 19 20 20 20 4 4 8 8 8 8 21 21 10 10 24 24 2 2 12 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 10 10 11 11 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 14 5 6 9 17 18 9 17 18 10 12 10 12 4 5 4 5 13 19 20 13 19 20 13 19 20 4 14 4 14 15 21 15 21 1 22 23 1 22 23 1 22 23 16 24 16 24 2 16 2 16 3 15 3 15 3 14 3 0.0728 -179.8813 179.5307 -0.5549 80.8557 -157.6686 -40.844 -96.3209 25.1548 141.9794 -178.2766 2.1956 -0.8075 179.6648 178.4244 -1.6677 0.8503 -179.2418 -169.7895 -47.436 69.937 70.465 -167.1814 -49.8084 -48.8679 73.4856 -169.1413 0.4373 -179.6058 180.0299 -0.0132 179.4399 -0.5925 -0.0312 179.9364 65.7149 -51.7234 -177.8476 -57.0813 -174.5196 59.3562 -173.3217 69.24 -56.8841 -180.0185 -0.101 0.0328 179.9503 179.9957 0.0557 0.0273 -179.9127 -179.9803 -0.008 0.1014 -179.9263 -0.0038 -179.9751 179.9343 -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 0 0 272.4714999999999 AuxInfo=1/0/N:9,13,7,12,14,15,16,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24ClClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s1s9;s10;s2s12;s3s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.478602 0.000000 8.693995 3.080935 0.000000 6.733241 5.839338 5.169263 0.000000 6.149278 7.435464 7.348405 2.292906 0.000000 4.486930 5.254018 5.865137 2.301558 2.385145 0.000000 3.189619 5.829509 7.016955 3.723024 3.064704 1.477259 0.000000 4.984759 3.952135 4.484064 2.317654 3.487365 1.418536 2.574025 0.000000 2.711435 6.114834 7.431812 4.437494 3.791154 2.490157 1.537062 3.291149 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72428 -100.72322 -100.70767 -18.84267 -18.77843 -14.08460 -10.06941 -9.99415 -9.98533 -9.98479 -9.98398 -9.97458 -9.97321 -9.94689 -9.94455 -9.93732 -9.20559 -9.20454 -9.18815 -7.03118 -7.03014 -7.01736 -7.01656 -7.01632 -7.01551 -7.01356 -7.00016 -6.99980 -1.06788 -0.99720 -0.91124 -0.87256 -0.81821 -0.81757 -0.79251 -0.73814 -0.71313 -0.68153 -0.66105 -0.59866 -0.59466 -0.57950 -0.55818 -0.50573 -0.50461 -0.47121 -0.46482 -0.45190 -0.44609 -0.43668 -0.42242 -0.40379 -0.40034 -0.39693 -0.39456 -0.38729 -0.37944 -0.36636 -0.34902 -0.34519 -0.33307 -0.32890 -0.31346 -0.30165 -0.27729 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6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22407 0.97362 1.01235 1.08045 0.92263 1.80196 1.78844 1.79823 0.22755 0.22845 0.22786 0.91139 0.74186 0.86417 0.95521 0.65600 0.86124 0.74382 1.22404 0.97453 1.00951 1.09127 0.91927 1.80143 1.78509 1.80240 0.22680 0.22820 0.22743 0.91393 0.70555 0.91830 0.87659 0.55442 0.95237 0.74382 1.22404 0.97449 1.00963 1.09103 0.91941 1.78360 1.80343 1.80190 0.22829 0.22665 0.22748 0.68691 0.93933 0.91190 0.52345 0.91431 0.94238 1.13241 0.85919 0.95924 0.89998 1.01987 1.14628 1.25428 0.19133 0.30910 0.45474 1.13245 0.85921 0.97737 0.81842 1.17767 1.16139 1.07589 0.30233 0.28128 0.36669 1.15916 0.83105 0.81676 0.74335 0.96662 0.95130 1.17089 0.10810 0.09107 0.43118 1.17432 0.81426 0.73262 0.65830 0.79761 0.91701 0.91722 0.09655 0.14529 0.10902 1.17428 0.81405 0.76234 0.29359 0.81964 0.94806 0.84750 -0.09543 -0.11599 0.20030 1.17427 0.81425 0.72631 0.59665 0.88031 0.91389 0.87712 0.09466 0.18188 0.10800 1.17431 0.81395 0.76951 0.31978 0.93961 0.77611 0.86630 -0.07310 0.03552 0.19535 1.17440 0.81421 0.79215 0.14444 0.82031 0.87482 0.81647 0.11806 0.13154 0.15458 1.17426 0.81408 0.74403 0.51030 0.90818 0.92846 0.82127 0.06758 0.11158 0.22872 1.17435 0.81416 0.72797 0.77692 0.92842 0.78673 0.91824 0.14403 0.10102 0.24802 1.17428 0.81409 0.74613 0.53161 0.91986 0.92483 0.80943 0.10606 0.08003 0.21785 1.17429 0.81393 0.74215 0.63780 0.92875 0.81749 0.87103 -0.00409 -0.09662 0.23557 1.17429 0.81397 0.74320 0.62067 0.80921 0.94019 0.87043 -0.07323 -0.01917 0.23459 0.50448 0.24886 0.50502 0.25392 0.50780 0.24279 0.50718 0.24863 0.50927 0.20671 0.50804 0.22729 0.50833 0.21118 0.50612 0.20633 2.0987 -1.4585 -0.7646 2.6677 -109.7457 -133.0601 -111.1157 -5.8978 -3.5410 -0.0105 8.2281 -15.0862 6.8581 -5.8978 -3.5410 -0.0105 90.0063 103.8683 1.4313 -30.8620 72.1411 -18.1890 25.6431 46.2765 -1.1679 6.4352 -5275.8876 -2535.7369 -235.8520 22.9497 -132.4768 -9.1591 -13.1567 -76.6035 6.3432 -1422.4970 -920.7096 -421.4447 22.7826 -30.2461 -3.0574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.4714999999999 AuxInfo=1/0/N:9,13,7,12,14,15,16,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24ClClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s1s9;s10;s2s12;s3s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.140618 0.000000 8.594514 3.273058 0.000000 6.766780 5.977493 5.286463 0.000000 6.249395 7.580448 7.541393 2.382259 0.000000 4.508156 5.334019 5.972970 2.293076 2.393017 0.000000 3.299610 5.881174 7.128879 3.710303 3.006806 1.468982 0.000000 4.910123 4.059908 4.600517 2.313344 3.520553 1.408008 2.568550 0.000000 2.822490 6.178592 7.630999 4.530636 3.798835 2.503041 1.547191 3.341309 0.000000 6.306550 4.583949 4.051366 1.411727 3.493024 2.264050 3.695262 1.417824 4.458740 0.000000 5.767035 6.365662 6.352964 1.458074 1.237839 1.405380 2.525463 2.312646 3.427649 2.304790 0.000000 4.562343 2.765590 4.140108 3.640852 4.871758 2.571485 3.229708 1.402582 3.763965 2.456207 3.693006 0.000000 1.902464 6.946818 8.839050 6.001105 5.038977 3.854219 2.560712 4.659036 1.527354 5.889000 4.820053 4.816900 0.000000 7.263813 4.137768 2.768843 2.518298 4.813395 3.601395 4.975077 2.466581 5.645542 1.393838 3.668726 2.894334 7.041554 0.000000 5.793913 1.808943 2.812498 4.171335 5.882890 3.775327 4.620658 2.401254 5.097586 2.775022 4.650495 1.416200 6.160085 2.469262 0.000000 7.015527 2.810610 1.808256 3.747392 5.862524 4.169880 5.327595 2.792276 5.888342 2.391043 4.644317 2.472509 7.132984 1.417634 1.415743 0.000000 3.874173 6.903292 7.985425 3.995056 2.639079 2.085094 1.104040 3.398142 2.191739 4.309985 2.612145 4.225016 2.906567 5.661929 5.586465 6.179976 0.000000 2.777558 5.431749 7.059512 4.342371 3.928406 2.100843 1.104867 2.765422 2.186502 4.057778 3.334374 3.009371 2.732428 5.196619 4.402698 5.309238 1.789546 0.000000 2.960069 5.384510 6.913180 4.523805 4.344541 2.677892 2.188696 3.047836 1.105461 4.175903 3.719174 3.203071 2.161129 5.182503 4.410866 5.253173 3.096397 2.617339 0.000000 3.799507 6.984429 8.092298 4.474362 3.426104 2.838491 2.180928 3.828610 1.108510 4.684057 3.326084 4.503104 2.147879 5.917197 5.763646 6.360697 2.459912 3.090936 1.780874 0.000000 3.632058 2.883093 4.995755 4.508909 5.338664 2.945849 3.084128 2.195715 3.459451 3.461927 4.266984 1.092990 4.211827 3.987174 2.183340 3.459584 4.125399 2.596543 2.904362 4.385344 0.000000 2.432491 7.779461 9.602910 6.349708 5.027204 4.218921 2.800399 5.227540 2.209026 6.411878 5.030308 5.529517 1.100946 7.652744 6.922103 7.851153 2.724951 2.966993 3.104145 2.589690 4.954307 0.000000 2.427693 7.441369 9.373231 6.702201 5.762712 4.684722 3.526821 5.404482 2.194285 6.581501 5.579126 5.497505 1.099190 7.675655 6.757748 7.728545 3.886748 3.774616 2.524962 2.492333 4.887346 1.807640 0.000000 8.317017 5.003875 2.904680 2.844756 5.226878 4.441527 5.874836 3.462977 6.550855 2.180630 4.213480 3.986121 7.993666 1.091788 3.462565 2.193265 6.463660 6.175178 6.122166 6.703573 5.078942 8.572497 8.608428 0.000000 0.4814596 0.2240687 0.1562921 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= 192 193 193 194 194 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 7750 NPrTT= 38032 LenC2= 6605 LenP2D= 21101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.04D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1969.96910461112 -1969.87941763476 0.089686976359 -1970.12166644649 -0.242248811736 -1970.13675829410 -0.015091847608 -1970.23636278874 -0.099604494640 -1970.23763898772 -0.001276198975 -1970.23840173958 -0.000762751861 -1970.23847184304 -0.000070103461 -1970.23847457498 -0.000002731938 -1970.23863897057 -0.000164395594 -1970.23863913358 -0.000000163011 -1970.23863893700 0.000000196581 -1970.23863938310 -0.000000446101 -1970.23863938928 -0.000000006175 -1970.23863939114 -0.000000001858 -1970.23863939126 -0.000000000120 -1970.23863939126 -0.000000000001 -1970.23863939127 -0.000000000015 -1970.23863939 18 1.964463428560e+03 -7.435840007929e+03 2.111121083690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.25707136e-01 -5.73823012e-01 -3.00801971e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003102356 -0.032689875 0.018008765 -0.013502420 -0.048079393 0.003028155 -0.049742805 -0.005136084 -0.008558587 -0.008987369 0.000429654 -0.001864433 0.055073817 0.044776003 0.002379457 -0.006933608 0.000245487 -0.005144724 -0.003440078 0.006808039 0.010084038 0.001954066 0.021252577 -0.000748333 -0.004847555 0.005368573 -0.008259779 0.009253274 -0.008116329 0.002700661 -0.032384193 -0.043798284 0.004378543 0.007305260 -0.002099531 0.001793146 0.013873980 0.021731014 -0.020360153 0.000767812 0.004125450 -0.000330594 0.013789302 0.025234645 -0.000489804 0.026728885 0.008979731 0.003944050 -0.005475045 -0.003201981 -0.004040207 0.000858391 0.005328745 -0.005246350 0.003064858 0.000005244 0.002515561 0.001552899 -0.000425354 0.003907850 0.000090209 -0.002307164 0.000298637 -0.003061877 -0.000079020 -0.001274455 -0.002267531 0.001271685 0.003477975 -0.000567915 0.000376166 -0.000199420 0.055073817 0.016047745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1970.25725931460 -1970.25736413788 -0.000104823282 -1970.25736369353 0.000000444358 -1970.25746502721 -0.000101333681 -1970.25746465340 0.000000373808 -1970.25746505137 -0.000000397966 -1970.25746535710 -0.000000305735 -1970.25746542230 -0.000000065195 -1970.25746542377 -0.000000001473 -1970.25746542391 -0.000000000136 -1970.25746542394 -0.000000000037 -1970.25746542394 -0.000000000001 -1970.25746542 12 1.963686747913e+03 -7.397542432909e+03 2.092416462894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22404 0.97394 1.01250 1.08069 0.93042 1.80063 1.78824 1.79849 0.22799 0.22893 0.22820 0.89054 0.73321 0.86315 0.94963 0.70406 0.89598 0.74384 1.22400 0.97489 1.00979 1.09397 0.92233 1.80192 1.78272 1.80263 0.22708 0.22885 0.22768 0.91627 0.66898 0.91796 0.91368 0.57314 0.96904 0.74384 1.22400 0.97485 1.00991 1.09370 0.92275 1.78173 1.80321 1.80233 0.22892 0.22697 0.22771 0.65644 0.93277 0.91402 0.55428 0.93548 0.96339 1.13246 0.85916 0.96095 0.90941 1.00942 1.13658 1.25397 0.20763 0.30694 0.45967 1.13254 0.85914 0.98060 0.84178 1.14159 1.16202 1.07459 0.30845 0.30778 0.38246 1.15913 0.83106 0.81867 0.72640 0.97522 0.95975 1.16760 0.10542 0.07983 0.42975 1.17429 0.81425 0.73368 0.65424 0.79511 0.93309 0.91708 0.08533 0.14350 0.11542 1.17427 0.81406 0.76299 0.29086 0.82356 0.94711 0.84877 -0.09557 -0.10862 0.20612 1.17428 0.81426 0.72775 0.59932 0.88819 0.90215 0.87954 0.12037 0.14230 0.11210 1.17432 0.81395 0.76850 0.32753 0.94082 0.77147 0.86401 -0.07197 0.03027 0.19794 1.17447 0.81423 0.79207 0.16426 0.80790 0.86071 0.80822 0.11367 0.12333 0.15933 1.17429 0.81410 0.74518 0.52318 0.90743 0.92245 0.81303 0.06777 0.10843 0.23195 1.17447 0.81413 0.73305 0.77885 0.91083 0.75438 0.91366 0.14699 0.10884 0.23985 1.17430 0.81411 0.74760 0.54048 0.91799 0.92052 0.80170 0.10176 0.07128 0.22223 1.17443 0.81397 0.73813 0.68684 0.91628 0.77922 0.85373 -0.03715 -0.09050 0.23954 1.17442 0.81401 0.73856 0.67055 0.77221 0.92328 0.85631 -0.06945 -0.04818 0.24099 0.50885 0.23591 0.50889 0.24927 0.50982 0.24072 0.50743 0.24669 0.50628 0.20420 0.50975 0.22437 0.51029 0.20916 0.50475 0.20721 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O N C C C C C C C C C C H H H H H H H H -0.074462 0.001242 0.003693 -0.236194 -0.190940 -0.252843 -0.366005 0.336430 -0.360248 0.183148 0.181788 -0.307810 -0.575041 -0.311970 -0.074500 -0.072694 0.255245 0.241837 0.249459 0.245874 0.289517 0.265881 0.280553 0.288039 0.00000 1.01379244e+00 -4.20955191e-01 -3.29885522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5768 -1.0700 -0.8385 2.9134 -108.8743 -135.7403 -111.6554 -6.8966 -4.0036 0.4883 9.8823 -16.9837 7.1013 -6.8966 -4.0036 0.4883 116.1744 114.2013 -0.5897 -29.3567 74.2013 -19.6002 29.7350 49.8270 -3.4103 7.4335 -5160.5369 -2751.8051 -219.0265 -41.5413 -122.6756 -30.8357 -11.1123 -63.7799 7.9522 -1451.8100 -911.8576 -452.1473 28.7849 -32.1834 -11.7199 0 -1970.2574654 4.066E-9 9.028E-5 7.3472847,-12.6269325,5.2796479,-5.1274748,-2.9765839,0.3630468 C01 [X(C10H8Cl3N1O2)] 1.0137924 -0.4209552 -0.3298855 @ 0.000048629 0.000149929 -0.000070799 -0.000055375 -0.000156905 0.000012912 -0.000164254 -0.000053118 -0.000016817 -0.000080589 0.000040892 0.000015488 0.000247718 0.000238245 0.000039979 -0.000006964 0.000015887 0.000120213 -0.000003564 -0.000030168 -0.000028579 0.000018030 0.000050091 -0.000156188 -0.000111934 0.000093568 -0.000086431 0.000049146 -0.000039240 -0.000025636 -0.000194378 -0.000298867 -0.000053669 -0.000027007 0.000007265 0.000056751 -0.000001908 -0.000247174 0.000124241 -0.000008886 -0.000053695 0.000025251 0.000107219 0.000143624 0.000014835 0.000165863 0.000090067 0.000035715 -0.000002440 0.000028203 -0.000037832 0.000016331 0.000017530 0.000028887 0.000030411 -0.000013487 0.000008478 0.000022134 -0.000015661 0.000009157 -0.000019597 -0.000024334 0.000006536 -0.000005750 0.000036393 -0.000005739 0.000000715 0.000037739 -0.000014159 -0.000023549 -0.000016781 -0.000002595 272.4714999999999 AuxInfo=1/0/N:9,13,7,12,14,15,16,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24ClClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s1s9;s10;s2s12;s3s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000205845 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.4714999999999 0 1 AuxInfo=1/0/N:9,13,7,12,14,15,16,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24ClClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s1s9;s10;s2s12;s3s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30841.inp" -scrdir="/scratch/" chk=000205845-Freq.chk nprocshared=4 mem=3GB #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 000205845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000090 0.022329 0.004982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.699339e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.1817705374 200 452 200 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.4714999999999 AuxInfo=1/0/N:9,13,7,12,14,15,16,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24ClClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s1s9;s10;s2s12;s3s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.140619 0.000000 8.594514 3.273058 0.000000 6.766780 5.977493 5.286463 0.000000 6.249395 7.580448 7.541393 2.382259 0.000000 4.508157 5.334019 5.972970 2.293076 2.393017 0.000000 3.299611 5.881174 7.128878 3.710303 3.006806 1.468981 0.000000 4.910123 4.059908 4.600517 2.313344 3.520554 1.408007 2.568549 0.000000 2.822491 6.178592 7.630998 4.530636 3.798835 2.503041 1.547191 3.341308 0.000000 6.306550 4.583949 4.051366 1.411727 3.493024 2.264049 3.695262 1.417824 4.458739 0.000000 5.767036 6.365662 6.352964 1.458074 1.237839 1.405379 2.525463 2.312646 3.427649 2.304790 0.000000 4.562343 2.765591 4.140108 3.640852 4.871758 2.571485 3.229707 1.402581 3.763964 2.456208 3.693006 0.000000 1.902464 6.946818 8.839050 6.001105 5.038978 3.854219 2.560712 4.659036 1.527354 5.889000 4.820053 4.816899 0.000000 7.263813 4.137768 2.768843 2.518298 4.813396 3.601395 4.975077 2.466582 5.645542 1.393838 3.668726 2.894334 7.041554 0.000000 5.793913 1.808943 2.812497 4.171335 5.882890 3.775327 4.620658 2.401254 5.097586 2.775022 4.650495 1.416201 6.160085 2.469261 0.000000 7.015526 2.810610 1.808256 3.747392 5.862524 4.169880 5.327594 2.792276 5.888341 2.391044 4.644316 2.472509 7.132983 1.417634 1.415742 0.000000 3.874173 6.903292 7.985425 3.995056 2.639079 2.085095 1.104040 3.398142 2.191739 4.309985 2.612145 4.225016 2.906566 5.661929 5.586465 6.179976 0.000000 2.777558 5.431749 7.059511 4.342372 3.928406 2.100844 1.104867 2.765422 2.186501 4.057779 3.334374 3.009371 2.732427 5.196619 4.402699 5.309238 1.789545 0.000000 2.960069 5.384510 6.913180 4.523805 4.344541 2.677892 2.188696 3.047835 1.105460 4.175903 3.719174 3.203070 2.161129 5.182503 4.410866 5.253172 3.096396 2.617338 0.000000 3.799507 6.984430 8.092298 4.474362 3.426105 2.838491 2.180929 3.828610 1.108510 4.684058 3.326084 4.503104 2.147879 5.917198 5.763647 6.360697 2.459912 3.090936 1.780874 0.000000 3.632059 2.883093 4.995754 4.508908 5.338664 2.945849 3.084128 2.195714 3.459451 3.461927 4.266983 1.092989 4.211827 3.987173 2.183340 3.459583 4.125399 2.596544 2.904362 4.385345 0.000000 2.432490 7.779461 9.602909 6.349709 5.027205 4.218921 2.800400 5.227539 2.209026 6.411878 5.030308 5.529517 1.100946 7.652744 6.922103 7.851153 2.724951 2.966992 3.104145 2.589691 4.954307 0.000000 2.427694 7.441369 9.373231 6.702201 5.762712 4.684722 3.526821 5.404482 2.194285 6.581501 5.579126 5.497505 1.099191 7.675655 6.757748 7.728545 3.886748 3.774615 2.524962 2.492333 4.887346 1.807640 0.000000 8.317017 5.003875 2.904680 2.844757 5.226878 4.441527 5.874836 3.462977 6.550855 2.180630 4.213480 3.986121 7.993666 1.091787 3.462564 2.193265 6.463660 6.175178 6.122166 6.703573 5.078942 8.572498 8.608428 0.000000 C10H8Cl3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.4714999999999 AuxInfo=1/0/N:9,13,7,12,14,15,16,8,10,11,1,2,3,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:24ClClClOO1NCC3CC3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s6;s7;s4s8;s4s5s6;s8;s1s9;s10;s2s12;s3s14s15;s7;s7;s9;s9;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4814595 0.2240687 0.1562921 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= 7750 NPrTT= 38032 LenC2= 6605 LenP2D= 21101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.04D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 194 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1969.99474485157 -1969.84381412422 0.150930727349 -1970.12590055513 -0.282086430909 -1970.13435382550 -0.008453270371 -1970.25238932069 -0.118035495194 -1970.25606489129 -0.003675570602 -1970.25722259752 -0.001157706224 -1970.25736011735 -0.000137519834 -1970.25736565402 -0.000005536673 -1970.25747130241 -0.000105648387 -1970.25747102702 0.000000275388 -1970.25747145056 -0.000000423534 -1970.25747161240 -0.000000161841 -1970.25747167176 -0.000000059357 -1970.25747167509 -0.000000003331 -1970.25747167526 -0.000000000175 -1970.25747167529 -0.000000000031 -1970.25747167533 -0.000000000034 -1970.25747168 18 1.963686703613e+03 -7.397542396666e+03 2.092416450840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082657. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.22D-14 1.33D-09 XBig12= 3.70D+02 1.09D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.22D-14 1.33D-09 XBig12= 1.03D+02 1.75D+00. 72 vectors produced by pass 2 Test12= 1.22D-14 1.33D-09 XBig12= 6.86D-01 1.33D-01. 72 vectors produced by pass 3 Test12= 1.22D-14 1.33D-09 XBig12= 1.12D-03 3.79D-03. 64 vectors produced by pass 4 Test12= 1.22D-14 1.33D-09 XBig12= 2.67D-07 5.53D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.33D-09 XBig12= 3.18D-11 6.58D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.33D-09 XBig12= 8.81D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 368 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.910 -28.954 173.660 5.669 7.143 72.915 350.196 -76.330 356.740 17.144 22.062 114.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1245.100S 2017-11-15T13:52:10.000+01:00 -100.72411 -100.72338 -100.70570 -18.84912 -18.78242 -14.09205 -10.07479 -10.00169 -9.99850 -9.99739 -9.99192 -9.98166 -9.97538 -9.95552 -9.95397 -9.94241 -9.20303 -9.20228 -9.18432 -7.02928 -7.02855 -7.01489 -7.01433 -7.01412 -7.01358 -7.00991 -6.99670 -6.99625 -1.05994 -0.98138 -0.91890 -0.85135 -0.79803 -0.79567 -0.78698 -0.73933 -0.71486 -0.69114 -0.66853 -0.60234 -0.59713 -0.58601 -0.56221 -0.50871 -0.50462 -0.46908 -0.46500 -0.45425 -0.44448 -0.43801 -0.42403 -0.40268 -0.39825 -0.39113 -0.38779 -0.38461 -0.37771 -0.36426 -0.34859 -0.34239 -0.33627 -0.32635 -0.30889 -0.29754 -0.27788 -0.27623 -0.27237 -0.26939 -0.26746 -0.24580 -0.21765 -0.08034 -0.06267 -0.06011 -0.05066 -0.03223 -0.00436 0.02553 0.05898 0.06856 0.07048 0.07906 0.08739 0.09514 0.10781 0.12254 0.12778 0.14218 0.15028 0.15611 0.16698 0.17251 0.18292 0.19087 0.20992 0.21796 0.23079 0.24373 0.25708 0.25831 0.26602 0.27062 0.28824 0.29554 0.30502 0.31475 0.32305 0.32845 0.33490 0.34055 0.34644 0.36039 0.36818 0.37062 0.37533 0.38906 0.38994 0.39755 0.40835 0.43111 0.45830 0.46378 0.48719 0.49508 0.50308 0.50967 0.54233 0.56388 0.57458 0.59540 0.60195 0.62971 0.63100 0.64130 0.67175 0.67950 0.68785 0.70190 0.70817 0.70971 0.72345 0.73023 0.76458 0.79049 0.81003 0.82734 0.83296 0.84545 0.86235 0.89689 0.91588 0.92525 0.93868 0.95745 0.97389 0.99736 1.03878 1.04403 1.06929 1.07940 1.08247 1.12287 1.15696 1.16213 1.17538 1.19569 1.26961 1.32425 1.35957 1.47674 1.62827 1.71675 5.83921 5.84071 5.87539 5.88069 5.88620 5.89703 5.90402 5.91298 5.94423 8.63547 8.73545 8.89153 22.21796 22.37549 22.44226 22.47510 22.54365 22.55033 22.60539 22.61251 22.65534 22.74035 31.48144 41.49005 41.51284 217.50700 217.63267 217.80470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O N C C C C C C C C C C H H H H H H H H -0.074454 0.001246 0.003682 -0.236196 -0.190946 -0.252878 -0.366022 0.336469 -0.360249 0.183151 0.181819 -0.307842 -0.575060 -0.311982 -0.074519 -0.072664 0.255251 0.241845 0.249458 0.245878 0.289530 0.265886 0.280557 0.288040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O N C C C C C C C C C C -0.074454 0.001246 0.003682 -0.236196 -0.190946 -0.252878 0.131074 0.336469 0.135088 0.183151 0.181819 -0.018312 -0.028618 -0.023942 -0.074519 -0.072664 0.00000 -1.00523721e+00 -4.21204848e-01 3.54872303e-01 1.98909577e+02 -2.89539573e+01 1.73659924e+02 5.66880804e+00 7.14328651e+00 7.29147805e+01 -7.2800 0.0020 0.0022 0.0026 0.8926 3.3667 17.5210 31.7185 50.1932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3295 31.6803 50.1759 88.5698 105.0333 116.1805 178.0686 186.6111 197.8547 221.6602 252.5637 272.3342 320.1471 345.9897 349.8682 381.1900 415.6661 429.5675 455.1947 592.3186 607.0071 618.1635 621.9811 653.6953 679.0027 683.2234 709.3147 749.6518 776.2055 844.5816 852.2035 864.3060 869.0025 916.4282 981.4659 1010.1997 1038.5779 1087.8564 1091.1931 1106.9458 1175.8992 1207.3360 1222.9163 1251.2555 1293.7181 1319.9244 1322.2744 1341.9533 1378.5961 1385.1866 1398.0321 1452.3295 1454.6887 1469.9119 1480.8050 1605.7052 1624.0692 1744.3834 2992.1569 3019.0659 3050.3465 3062.7820 3088.2284 3143.1610 3173.8885 3193.4959 15.4759 7.9027 4.6803 12.8565 7.7793 6.6028 5.0547 23.5915 8.0630 2.3223 6.2019 3.8005 8.6921 8.2293 6.8462 6.1292 7.4700 3.1654 6.8710 4.4677 6.0552 7.5485 8.9846 6.0975 9.5226 9.1024 4.5862 5.3555 1.4145 2.4961 1.4338 1.3988 3.5246 5.2291 2.8470 2.4814 1.7869 1.8362 3.6276 2.5679 1.5058 1.8893 1.4002 2.0826 1.2758 1.2211 1.5155 4.6978 1.5832 5.0462 3.3552 1.0920 1.0973 1.9060 1.6922 10.0921 8.6144 12.0836 1.0623 1.0599 1.0863 1.0708 1.1045 1.1109 1.0940 1.0941 0.0027 0.0047 0.0069 0.0594 0.0506 0.0525 0.0944 0.4840 0.1860 0.0672 0.2331 0.1661 0.5249 0.5804 0.4937 0.5247 0.7604 0.3441 0.8388 0.9235 1.3145 1.6995 2.0479 1.5352 2.5867 2.5034 1.3595 1.7733 0.5021 1.0490 0.6135 0.6157 1.5682 2.5874 1.6158 1.4920 1.1356 1.2803 2.5449 1.8539 1.2268 1.6226 1.2338 1.9211 1.2581 1.2535 1.5612 4.9845 1.7728 5.7046 3.8637 1.3570 1.3680 2.4264 2.1863 15.3307 13.3870 21.6636 5.6035 5.6919 5.9554 5.9185 6.2063 6.4662 6.4930 6.5743 1.1782 2.0573 2.3982 2.8873 1.9975 0.3462 0.9110 0.2888 0.9389 0.5538 1.2657 1.7171 6.1844 1.7259 3.7278 1.1146 2.7054 11.4803 6.8943 15.9352 11.0845 27.4310 8.0698 23.5215 10.3321 1.4980 0.8075 16.7018 31.5443 84.1950 2.6990 57.6048 68.7872 9.5446 11.7620 27.4511 11.9858 45.4345 3.7883 1.4085 3.2972 19.9793 4.9674 54.5922 4.7669 33.1661 19.2144 51.6507 15.7544 31.0111 29.9671 5.1999 12.7500 101.4575 160.6617 70.2489 5.0210 682.0516 6.7391 15.6198 2.3180 24.6966 11.9137 9.9559 0.8962 1.6432 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.51 -0.09 0.04 -0.23 -0.03 0.01 -0.12 -0.13 -0.01 0.02 0.06 -0.01 0.05 0.16 -0.01 -0.05 0.13 0.01 -0.07 0.16 0.00 -0.08 0.07 0.01 -0.03 0.07 -0.02 -0.03 0.03 0.00 0.01 0.12 0.00 -0.14 0.05 0.01 0.14 -0.15 -0.07 -0.04 -0.03 -0.01 -0.15 -0.01 0.00 -0.10 -0.05 0.00 -0.07 0.20 0.07 -0.09 0.20 -0.05 0.03 0.21 0.02 -0.21 0.02 -0.03 -0.18 0.08 0.01 0.11 -0.32 -0.15 0.13 -0.19 -0.08 0.00 -0.06 -0.01 0.03 -0.03 0.25 0.05 0.01 -0.22 -0.01 -0.01 0.16 -0.02 -0.03 0.09 -0.02 -0.04 0.01 0.01 -0.02 -0.11 0.02 -0.02 -0.14 0.01 -0.02 -0.08 -0.11 0.16 -0.12 -0.01 -0.02 0.04 -0.01 -0.03 -0.01 0.03 -0.01 -0.15 -0.08 0.13 -0.09 -0.02 -0.02 0.12 0.02 -0.01 -0.09 0.00 -0.01 0.05 0.06 -0.07 -0.30 0.07 -0.11 -0.03 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