Gaussian 09 GINC-KIMIK2024 CBGUSER 000198979 EM64L-G09RevD.01 3-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 182.99429999999995 0 1 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,4,3/E:(2,3)(6,7)(8,9)/CRV:4.2,10.1/rA:23ClClNN1CCCCCCC2HHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s1s6;s2s7;s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7559.inp" -scrdir="/scratch/" chk=000198979.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 000198979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 10 5 6 7 11 8 12 13 9 14 15 10 16 17 11 18 19 20 21 22 23 1.7926 1.7925 1.4957 1.497 1.4972 1.1555 1.5439 1.1117 1.1135 1.5306 1.114 1.1126 1.5307 1.1143 1.1125 1.4514 1.1175 1.1156 1.1065 1.1054 1.1066 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 6 3 3 3 8 8 12 3 3 3 9 9 14 3 3 3 10 10 16 5 5 5 11 11 18 1 1 1 6 6 20 2 2 2 7 7 22 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 112.2262 112.0709 112.1127 107.65 113.4577 109.9471 110.2942 109.2466 106.2023 107.1884 110.4009 113.5325 109.5039 110.5587 105.6441 107.194 110.4043 113.5611 109.4567 110.5934 105.6161 111.0454 109.6803 110.6216 110.3137 110.1431 104.8662 107.9954 108.1272 107.9126 111.9206 112.624 108.0972 107.9978 108.1228 107.8945 111.8865 112.6652 108.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 4 4 11 11 8 8 13 13 -1 -2 180.1334 estimate D2E/DX2|estimate D2E/DX2 180.1196 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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 12 13 8 12 13 9 14 15 9 14 15 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 -85.2563 37.0763 155.8314 147.552 -90.1154 28.6397 145.0817 25.8783 -92.5312 -87.749 153.0476 34.6381 -88.7374 152.1109 33.716 144.01 24.8583 -93.5366 -177.0315 -54.8456 60.3509 58.7019 -179.1122 -63.9157 -57.6718 64.5141 179.7106 -178.1538 -59.2499 62.7866 -58.3746 60.5293 -177.4342 57.6258 176.5297 -61.4338 -178.7148 -59.835 62.2217 -58.9547 59.9251 -178.0182 57.0038 175.8836 -62.0597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23270 LenC2= 4389 LenP2D= 14470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.30D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00234 0.00245 0.00364 0.00411 0.00413 0.01047 0.04149 0.04301 0.04474 0.04630 0.04773 0.05401 0.05439 0.05483 0.05511 0.05726 0.05748 0.05849 0.06091 0.08198 0.08855 0.09024 0.09770 0.12538 0.12585 0.12695 0.15439 0.15696 0.15998 0.16007 0.16124 0.16841 0.18901 0.20532 0.21172 0.21736 0.21949 0.22271 0.22385 0.22947 0.23804 0.26704 0.28116 0.29364 0.29734 0.31846 0.32038 0.32163 0.32218 0.32278 0.32348 0.32404 0.32633 0.32805 0.32968 0.33000 0.33106 0.33194 0.33551 0.38562 0.39170 1.23205 RFO step: Lambda=-1.90204985D-08. 1 2 0.00109052 0.00000063 0.00000105 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.57780 3.57858 2.78174 2.79021 2.79144 2.25521 2.94851 2.10279 2.08731 2.90425 2.08872 2.09954 2.90468 2.08839 2.09889 2.78251 2.08924 2.09124 2.07825 2.07972 2.07835 2.08000 2.03986 2.03824 2.03911 1.94786 1.95526 1.89841 1.89954 1.89419 1.86588 1.91940 1.91125 1.95673 1.90226 1.90960 1.86319 1.91961 1.90922 1.95652 1.90221 1.91079 1.86409 1.95860 1.90474 1.91841 1.91269 1.89844 1.86880 1.91232 1.85537 1.84109 1.95575 1.96270 1.92983 1.91211 1.85498 1.84139 1.95458 1.96442 1.92954 3.11835 3.13314 -1.37613 0.75896 2.81775 2.37019 -1.77791 0.28088 2.26470 0.17482 -1.88982 -1.48192 2.71138 0.64675 -1.53343 2.66107 0.59676 2.21262 0.12393 -1.94037 3.13092 -1.02868 1.01591 0.96414 3.08773 -1.15087 -1.06047 1.06311 3.10770 3.12135 -1.10684 1.07983 -1.06649 0.98851 -3.10801 0.96491 3.01991 -1.07662 3.12001 -1.10951 1.07720 -1.07022 0.98345 -3.11303 0.96290 3.01656 -1.07991 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 0.00011 0.00003 0.00006 0.00007 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00003 0.00001 -0.00004 0.00008 -0.00003 0.00001 -0.00003 0.00007 -0.00002 0.00005 -0.00012 -0.00001 0.00001 0.00005 0.00002 0.00004 -0.00007 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00006 -0.00003 -0.00001 -0.00001 0.00007 0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00004 0.00004 -0.00006 -0.00001 -0.00054 -0.00060 -0.00062 -0.00080 -0.00085 -0.00087 0.00040 0.00051 0.00047 0.00067 0.00078 0.00074 0.00032 0.00037 0.00036 0.00006 0.00010 0.00010 -0.00008 -0.00010 -0.00008 -0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00003 -0.00003 -0.00011 -0.00002 -0.00008 -0.00016 -0.00007 -0.00014 -0.00021 -0.00012 -0.00003 -0.00009 -0.00001 -0.00002 -0.00009 0.00000 -0.00011 -0.00017 -0.00009 0.00007 0.00010 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00001 -0.00006 0.00002 -0.00001 -0.00007 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00012 0.00002 0.00000 0.00000 -0.00005 0.00004 0.00004 -0.00003 0.00000 -0.00005 -0.00004 0.00004 0.00000 0.00005 -0.00003 0.00002 -0.00009 0.00013 -0.00003 0.00001 0.00003 0.00007 -0.00012 0.00002 0.00007 -0.00007 -0.00005 0.00000 -0.00007 0.00005 0.00006 0.00001 -0.00004 -0.00004 -0.00003 0.00007 0.00003 -0.00001 0.00007 0.00004 -0.00083 -0.00078 -0.00086 -0.00107 -0.00103 -0.00110 0.00009 0.00007 0.00006 0.00037 0.00034 0.00034 0.00003 -0.00013 -0.00010 -0.00021 -0.00036 -0.00033 0.00025 0.00034 0.00023 0.00023 0.00031 0.00020 0.00023 0.00031 0.00020 0.00002 0.00001 0.00010 -0.00001 -0.00002 0.00007 0.00007 0.00006 0.00015 0.00016 0.00013 0.00021 0.00025 0.00022 0.00030 0.00032 0.00029 0.00037 0.00017 0.00021 0.00002 0.00002 0.00004 -0.00005 0.00004 -0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00006 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00019 0.00005 0.00001 -0.00005 0.00003 0.00001 0.00006 -0.00006 0.00007 -0.00006 0.00001 -0.00007 -0.00001 0.00006 0.00002 0.00004 -0.00005 0.00005 -0.00005 -0.00001 0.00003 0.00006 -0.00012 0.00000 0.00007 -0.00005 -0.00011 -0.00003 -0.00008 0.00004 0.00012 0.00004 -0.00007 -0.00007 -0.00005 0.00007 0.00007 0.00004 0.00001 0.00003 -0.00137 -0.00138 -0.00147 -0.00187 -0.00188 -0.00197 0.00049 0.00058 0.00053 0.00103 0.00112 0.00108 0.00035 0.00024 0.00026 -0.00015 -0.00025 -0.00023 0.00018 0.00024 0.00014 0.00022 0.00028 0.00019 0.00026 0.00032 0.00023 -0.00002 -0.00010 0.00008 -0.00009 -0.00018 0.00000 -0.00007 -0.00015 0.00003 0.00013 0.00004 0.00020 0.00023 0.00014 0.00030 0.00021 0.00012 0.00028 3.57797 3.57879 2.78176 2.79023 2.79148 2.25517 2.94855 2.10276 2.08730 2.90421 2.08872 2.09955 2.90462 2.08840 2.09888 2.78248 2.08926 2.09124 2.07824 2.07972 2.07834 2.08001 2.03991 2.03843 2.03917 1.94787 1.95522 1.89844 1.89955 1.89424 1.86582 1.91947 1.91119 1.95675 1.90219 1.90959 1.86325 1.91963 1.90926 1.95648 1.90226 1.91074 1.86407 1.95863 1.90480 1.91830 1.91269 1.89851 1.86875 1.91221 1.85535 1.84101 1.95578 1.96283 1.92987 1.91204 1.85491 1.84134 1.95465 1.96449 1.92958 3.11836 3.13318 -1.37750 0.75758 2.81628 2.36832 -1.77979 0.27892 2.26520 0.17539 -1.88928 -1.48088 2.71250 0.64782 -1.53308 2.66131 0.59702 2.21248 0.12368 -1.94060 3.13110 -1.02844 1.01605 0.96437 3.08801 -1.15068 -1.06021 1.06344 3.10793 3.12133 -1.10694 1.07990 -1.06659 0.98833 -3.10802 0.96484 3.01976 -1.07659 3.12015 -1.10947 1.07740 -1.06999 0.98358 -3.11273 0.96311 3.01669 -1.07963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.004084 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.971513e-08 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 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 10 5 6 7 11 8 12 13 9 14 15 10 16 17 11 18 19 20 21 22 23 1.8933 1.8937 1.472 1.4765 1.4772 1.1934 1.5603 1.1127 1.1046 1.5369 1.1053 1.111 1.5371 1.1051 1.1107 1.4724 1.1056 1.1066 1.0998 1.1005 1.0998 1.1007 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 6 3 3 3 8 8 12 3 3 3 9 9 14 3 3 3 10 10 16 5 5 5 11 11 18 1 1 1 6 6 20 2 2 2 7 7 22 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 116.8755 116.7827 116.8325 111.6039 112.0284 108.7711 108.8356 108.5289 106.907 109.9738 109.5065 112.1126 108.9915 109.4118 106.7528 109.9853 109.3904 112.1006 108.9885 109.4804 106.8044 112.2194 109.1337 109.9171 109.589 108.7723 107.0746 109.5677 106.3051 105.4867 112.056 112.4546 110.5713 109.5557 106.2826 105.5042 111.9894 112.553 110.5548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 4 11 8 13 -1 178.6684 -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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 12 13 8 12 13 9 14 15 9 14 15 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 -78.8463 43.4854 161.4454 135.8018 -101.8665 16.0935 129.758 10.0163 -108.2785 -84.9076 155.3507 37.0559 -87.859 152.4679 34.1919 126.774 7.1009 -111.175 179.3883 -58.9393 58.2071 55.2414 176.9139 -65.9398 -60.7606 60.9119 178.0583 178.8399 -63.4172 61.8694 -61.1056 56.6373 -178.0761 55.285 173.0278 -61.6855 178.7636 -63.5701 61.7192 -61.319 56.3473 -178.3634 55.1701 172.8364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.99429999999995 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,4,3/E:(2,3)(6,7)(8,9)/CRV:4.2,10.1/rA:23ClClNN1CCCCCCC2HHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s1s6;s2s7;s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.959413 0.000000 4.026297 4.026652 0.000000 7.724809 7.663092 4.846830 0.000000 5.096327 4.761513 1.495730 3.475551 0.000000 2.692881 5.093948 1.497031 5.556671 2.484409 0.000000 4.760210 2.692876 1.497215 5.873289 2.482298 2.483988 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-0.35719 -0.28158 0.41322 -0.23031 -0.00727 -0.09476 -0.07589 0.18874 0.37481 0.15291 0.13086 0.57489 0.06102 0.45989 -0.24845 0.71893 0.23247 -0.79395 -1.17095 0.33208 -0.75618 0.46413 0.01623 0.04289 -1.06318 -1.16665 -0.53392 0.82290 -1.16920 -0.79517 -0.53366 -0.87613 -0.75970 0.10299 0.13517 0.15827 -0.28393 0.18852 -0.10633 0.16606 0.09166 -0.02007 0.02070 -0.04556 -0.05932 0.00554 -0.02436 -0.09953 0.10731 0.07113 -0.05413 0.08609 -0.01765 0.00019 0.00848 -0.01109 0.00011 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00037 -0.00002 0.00003 0.00000 -0.00024 -0.00004 -0.00004 -0.00037 0.00001 -0.00006 0.00003 -0.00001 0.00005 -0.00013 0.01348 -0.00337 -0.03700 0.03534 -0.00009 -0.03291 -0.03775 0.07819 0.09662 0.05994 -0.03465 -0.05757 -0.05009 0.07081 0.07670 -0.12483 0.03254 0.08859 0.01015 0.01589 -0.06833 -0.08065 0.08375 0.03867 0.00960 -0.02398 -0.00977 -0.03580 0.02802 -0.02753 0.11344 0.00204 0.00245 0.00210 -0.00224 0.00350 0.03954 -0.02250 0.02993 -0.01440 0.00396 0.03194 0.04374 0.04720 0.02848 0.06662 -0.00513 -0.01919 0.03006 -0.03310 -0.07289 0.03949 0.02856 0.06418 0.06204 -0.02335 0.04626 -0.09387 0.02286 -0.00384 0.04858 0.05256 0.02713 -0.03740 -0.00818 0.01447 0.02830 -0.03711 0.05943 0.03167 -0.03771 0.04391 0.01888 -0.01467 0.02474 0.02316 -0.11978 -0.02689 -0.00981 -0.00642 0.04679 -0.09051 0.03618 -0.01355 -0.01302 -0.12392 0.00739 -0.29701 0.06054 -0.10915 -0.04957 0.31509 0.03493 0.20449 0.05949 0.02718 0.21747 0.06569 0.06431 -0.26861 -0.37334 -0.13293 -0.70758 0.18555 -0.81995 0.28084 -0.47869 -0.34996 0.06731 0.29737 0.05683 -0.13847 -0.00589 0.01425 0.00643 -0.00288 -0.00822 0.00401 0.02330 -0.01746 0.00511 0.01423 -0.01516 -0.00740 0.00224 -0.00094 -0.00089 0.00110 -0.00159 0.00457 -0.00347 0.00002 0.00002 0.00014 0.00002 0.00023 0.00430 0.00085 0.00028 -0.00017 0.00031 0.00057 0.00044 0.00050 -0.00021 0.00052 -0.00002 0.00005 -0.00055 0.00207 -0.00227 -0.00256 0.00940 -0.01920 -0.00042 -0.00912 0.00374 0.01872 0.02107 0.01516 -0.01892 -0.03360 -0.01769 0.02876 0.02281 -0.05204 0.04201 0.05093 0.02373 0.04573 -0.05318 -0.07968 0.06298 0.00836 0.01178 -0.03862 -0.01544 -0.04957 0.04075 -0.02487 0.18893 -0.01359 -0.03334 -0.17837 0.03921 0.08219 0.22396 -0.18704 0.37613 -0.82863 0.25943 -0.10619 0.36379 0.21406 0.19328 0.67094 -0.53998 -0.19063 0.49763 -0.22247 -1.16072 0.53721 0.69095 0.86885 0.64505 -0.02515 0.60776 -0.64271 -0.17703 -0.21586 0.58711 0.26406 0.69945 -0.51912 -0.27161 0.03408 0.01624 -0.11026 0.34691 0.51310 -0.33204 -0.35369 0.15788 0.21841 0.25675 0.24475 -0.93159 0.42198 -0.09363 -0.31569 -0.01956 0.00665 -0.03463 -0.63766 -0.36727 -0.38449 -0.42317 0.35805 0.31618 0.61952 0.31067 -0.87447 -0.94159 0.23957 -0.93254 0.00330 -0.50988 -0.05503 0.00062 0.15388 0.93969 0.16356 1.83999 0.05562 1.49061 0.03941 1.21519 0.20805 -0.28293 -0.34894 0.44153 0.24527 0.06276 -0.16041 -0.08822 -0.02203 0.08416 -0.06996 -0.05464 0.00627 -0.05608 -0.07908 0.11328 0.06171 -0.08581 0.07281 0.01494 -0.00365 0.00686 -0.00962 0.00035 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22407 0.97367 1.01220 1.08050 0.92217 1.80062 1.78656 1.80145 0.22763 0.22856 0.22760 0.89479 0.71849 0.90507 0.91809 0.61245 0.93859 0.74381 1.22407 0.97366 1.01221 1.08049 0.92214 1.79592 1.79160 1.80112 0.22794 0.22823 0.22761 0.83599 0.78151 0.90096 0.81048 0.72707 0.93127 1.15947 0.83082 0.83153 0.78457 0.88952 0.89184 1.20731 0.04707 0.04902 0.42825 1.16035 0.82966 0.94782 0.72308 1.07683 0.83390 0.83656 0.15356 0.20937 0.21017 1.17437 0.81422 0.73494 0.64480 0.78189 0.93952 0.89645 0.02280 0.22104 0.15552 1.17437 0.81420 0.73509 0.62607 0.90503 0.81557 0.90120 0.12311 0.10088 0.14216 1.17437 0.81420 0.73529 0.62397 0.89774 0.82598 0.89795 0.18021 0.04740 0.14156 1.17424 0.81420 0.72879 0.63414 0.83278 0.94208 0.92053 0.05992 0.17358 0.14230 1.17440 0.81408 0.73486 0.76594 0.91934 0.77181 0.93160 0.21319 0.10925 0.18372 1.17440 0.81408 0.73515 0.76330 0.89310 0.80089 0.92842 0.22123 0.10705 0.17743 1.17459 0.81377 0.78269 0.31249 0.95236 0.79505 0.80023 0.12353 0.21166 0.20394 0.51260 0.25167 0.51205 0.24983 0.51120 0.25490 0.51107 0.24751 0.51054 0.25070 0.51125 0.25002 0.49744 0.23830 0.50186 0.24797 0.50726 0.21822 0.51044 0.22310 0.50715 0.21805 0.51081 0.22487 1.9294 0.2054 0.2558 1.9571 -110.4327 -94.6081 -77.3073 -0.5771 -1.0517 -0.1122 -16.3167 -0.4920 16.8087 -0.5771 -1.0517 -0.1122 10.8080 12.2603 -12.7650 -84.5620 -2.5230 -1.2662 -37.1217 1.5261 -5.9512 -0.7317 -3245.9599 -2595.9051 -202.7380 -5.0624 -11.7458 12.2783 -16.8512 0.9136 -12.6546 -916.6251 -447.1170 -431.4962 -3.0718 -12.3744 1.6174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99429999999995 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,4,3/E:(2,3)(6,7)(8,9)/CRV:4.2,10.1/rA:23ClClNN1CCCCCCC2HHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s1s6;s2s7;s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.078610 0.000000 4.149182 4.150273 0.000000 7.819440 7.867018 4.930420 0.000000 5.200195 4.931356 1.472033 3.550108 0.000000 2.809903 5.189951 1.476514 5.655368 2.512376 0.000000 4.915418 2.810227 1.477168 5.962199 2.511681 2.516169 0.000000 5.420394 5.899036 2.508518 2.665655 1.560282 3.235047 3.733910 0.000000 1.893291 5.431943 2.468262 6.535677 3.653606 1.536864 3.256596 3.941127 0.000000 5.711082 1.893704 2.469151 6.277450 3.283036 3.636594 1.537089 4.090828 3.899848 0.000000 6.719258 6.936558 3.812191 1.193408 2.517960 4.541517 4.919239 1.472440 5.365390 5.250366 0.000000 5.352400 5.705967 2.152626 3.563611 1.112746 2.713799 3.144914 2.189466 4.097315 4.200154 2.731775 0.000000 6.157724 4.458011 2.105549 3.614417 1.104555 3.415334 2.529437 2.179419 4.505031 3.028786 2.766185 1.781328 0.000000 2.979465 6.158773 2.119357 5.123348 2.533870 1.105301 3.410452 2.958600 2.165467 4.519249 4.083816 2.432859 3.596397 0.000000 2.933268 5.279929 2.156271 6.448635 3.191523 1.111029 2.681926 4.188324 2.175162 4.029484 5.396622 3.147876 3.959448 1.778768 0.000000 4.465585 2.981619 2.118322 6.925304 3.395593 2.529742 1.105126 4.592519 3.050267 2.165496 5.853338 3.863703 3.575185 3.571679 2.341478 0.000000 5.774507 2.933400 2.156432 5.947939 2.663437 3.214935 1.110686 4.100515 4.226703 2.175989 5.041944 3.058125 2.364714 3.946447 3.178886 1.778947 0.000000 5.652747 5.500193 2.750179 3.213592 2.188063 3.644876 3.753750 1.105579 4.012407 3.684920 2.117064 3.099054 2.508743 3.619125 4.661293 4.640266 4.265388 0.000000 4.692772 6.534844 2.757157 3.204409 2.198986 2.951760 4.174685 1.106637 3.474241 4.668898 2.107480 2.563634 3.097360 2.423999 3.964575 4.839661 4.687031 1.779162 0.000000 2.441962 5.792979 2.778820 6.113115 3.697151 2.200182 3.757345 3.542072 1.099763 4.102996 4.946657 4.278244 4.557755 2.508686 3.104114 3.802272 4.756642 3.448444 2.976684 0.000000 2.430734 4.760626 2.772842 7.257037 4.157626 2.205718 3.050602 4.605678 1.100541 3.469588 6.069421 4.722569 4.818712 3.101565 2.556164 2.617065 4.095719 4.498737 4.327073 1.808652 0.000000 5.258072 2.442047 2.779896 6.693032 3.791501 3.660962 2.199593 4.308982 3.473551 1.099814 5.597874 4.762323 3.772581 4.577718 4.163785 2.505989 3.103962 3.750578 4.700166 3.553868 2.897540 0.000000 6.398444 2.431456 2.774004 5.588594 3.092161 4.145744 2.207248 3.692957 4.522434 1.100691 4.653915 4.092614 2.587502 4.845682 4.689846 3.102564 2.559967 3.169919 4.466719 4.520489 4.276411 1.808637 0.000000 0.4993377 0.4641131 0.2523420 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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4851 NPrTT= 23270 LenC2= 4372 LenP2D= 14373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.30D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1302.68105216670 -1302.69419796580 -0.013145799099 -1302.76486852433 -0.070670558536 -1302.53587543775 0.228993086587 -1302.80429456965 -0.268419131904 -1302.82628139359 -0.021986823939 -1302.82651940070 -0.000238007113 -1302.82653601827 -0.000016617574 -1302.82665522574 -0.000119207462 -1302.82665279964 0.000002426098 -1302.82665564556 -0.000002845923 -1302.82665564890 -0.000000003337 -1302.82665568341 -0.000000034514 -1302.82665568531 -0.000000001897 -1302.82665568536 -0.000000000047 -1302.82665568534 0.000000000013 -1302.82665569 16 1.298647643145e+03 -4.562157644143e+03 1.217538915020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59076661e-01 8.07925595e-02 1.00646138e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016541731 0.033499612 -0.006457581 0.020503773 -0.031157342 -0.007389754 -0.000940166 -0.000309536 -0.023841683 -0.083039511 -0.011415192 -0.018070031 0.004940207 -0.004840895 0.007042120 -0.005709861 -0.003334306 0.007574377 0.000525934 0.006425140 0.006958091 0.007626770 0.003876168 0.009554466 -0.008473108 -0.021978626 0.010113949 -0.014177896 0.018601477 0.010797654 0.068368411 0.012987486 0.018516673 0.001521078 0.001271322 -0.000384609 0.002565736 0.004880101 0.002105661 0.003125312 -0.004060826 0.003014574 0.000729326 -0.001978264 0.000672411 -0.005432212 -0.000492633 0.003343556 -0.002135972 0.000282581 0.000725191 -0.001697487 0.000218501 -0.007678957 -0.002341803 -0.004700058 -0.002688812 -0.000693011 -0.001026223 -0.005021053 -0.002411881 0.000576403 -0.001913457 -0.000811171 0.001081545 -0.005024192 0.001415799 0.001593568 -0.001948594 0.083039511 0.016177720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1302.83993405386 -1302.83994605080 -0.000011996938 -1302.83994604157 0.000000009232 -1302.83994610293 -0.000000061357 -1302.83994612317 -0.000000020238 -1302.83994613006 -0.000000006896 -1302.83994613015 -0.000000000094 -1302.83994613014 0.000000000019 -1302.83994613014 -0.000000000001 -1302.83994613 9 1.298241239734e+03 -4.539151574044e+03 1.206252462349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696879 -100.696060 -14.031875 -14.026326 -9.969762 -9.968945 -9.967601 -9.962308 -9.961478 -9.960323 -9.959536 -9.175483 -9.174664 -7.001151 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-0.00548 -0.05502 -0.07945 0.11316 0.06385 -0.07133 0.06794 0.00800 -0.00602 0.00983 -0.00578 -0.00229 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22404 0.97396 1.01240 1.08116 0.92870 1.79913 1.78629 1.80196 0.22806 0.22905 0.22786 0.87217 0.70907 0.90789 0.91139 0.65432 0.97190 0.74383 1.22404 0.97395 1.01243 1.08105 0.92870 1.79661 1.78920 1.80157 0.22826 0.22882 0.22789 0.84025 0.74595 0.90295 0.85418 0.71965 0.96409 1.15920 0.83121 0.81066 0.71121 0.90229 0.90239 1.25367 0.03544 0.04046 0.46413 1.16045 0.82961 0.95502 0.74924 1.05645 0.82456 0.82413 0.16113 0.22364 0.22477 1.17436 0.81427 0.73504 0.64002 0.77984 0.94961 0.89287 0.02119 0.22686 0.14960 1.17435 0.81426 0.73617 0.61507 0.91768 0.81311 0.90029 0.14495 0.09583 0.13012 1.17435 0.81426 0.73639 0.61409 0.90461 0.83008 0.89604 0.18568 0.05882 0.12654 1.17427 0.81418 0.73135 0.63239 0.82139 0.94743 0.91817 0.05716 0.17881 0.13487 1.17453 0.81403 0.73998 0.76482 0.90558 0.73853 0.92564 0.20961 0.13227 0.16695 1.17453 0.81404 0.74058 0.76087 0.88535 0.76247 0.92067 0.22537 0.12204 0.16029 1.17466 0.81383 0.78737 0.33562 0.93998 0.77746 0.78423 0.10708 0.21883 0.21076 0.51240 0.25188 0.51498 0.24516 0.51384 0.25049 0.51159 0.24505 0.51336 0.24648 0.51179 0.24791 0.50314 0.23714 0.50545 0.24280 0.51037 0.22206 0.51180 0.22185 0.51027 0.22264 0.51179 0.22515 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N N C C C C C C C H H H H H H H H H H H H -0.063172 -0.063436 -0.110643 -0.008989 -0.383656 -0.341830 -0.340862 -0.410022 -0.571946 -0.566207 -0.149846 0.235715 0.239866 0.235669 0.243362 0.240152 0.240299 0.259721 0.251759 0.267572 0.266352 0.267088 0.263054 0.00000 6.22461160e-01 4.32579457e-02 3.52056290e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5821 0.1100 0.0895 1.5885 -112.2172 -97.1058 -77.4862 0.2070 -1.0730 -0.2314 -16.6142 -1.5027 18.1169 0.2070 -1.0730 -0.2314 6.5882 14.7491 -22.7715 -90.4365 -6.6668 -10.3187 -38.2975 1.2872 -13.5096 -1.3188 -3353.6230 -2675.4047 -235.0418 36.1414 -19.3581 38.6121 -24.4983 -18.6245 -22.9034 -953.0964 -466.2405 -449.3185 -10.6518 -26.8989 8.2952 0 -1302.8399461 2.818E-9 1.838E-5 -12.3522144,-1.117233,13.4694474,0.1538649,-0.7977704,-0.1720206 C01 [X(C7H12Cl2N2)] 0.6224612 0.0432579 0.0352056 @ 0.000014994 0.000019413 -0.000005436 0.000013852 -0.000027447 -0.000012145 -0.000009293 -0.000007571 0.000014930 0.000062887 0.000016729 0.000019235 -0.000031812 0.000013347 0.000002221 0.000017747 0.000033729 -0.000000290 0.000034994 -0.000037902 0.000016876 -0.000037094 -0.000004714 -0.000007049 -0.000027784 -0.000043716 -0.000006853 -0.000032106 0.000053282 -0.000014918 -0.000035037 -0.000013012 -0.000014627 0.000000165 0.000002700 -0.000001917 0.000001062 0.000009281 -0.000007904 0.000001445 0.000002481 0.000003590 0.000001120 -0.000002560 0.000000365 0.000001044 -0.000002859 -0.000008723 -0.000006800 0.000003701 -0.000000310 0.000003378 0.000007989 0.000009758 0.000015100 -0.000001271 0.000004008 0.000007568 -0.000000739 0.000004223 0.000009831 -0.000002310 0.000002514 -0.000000504 -0.000011221 0.000002199 -0.000004754 -0.000007329 0.000000255 182.99429999999995 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,4,3/E:(2,3)(6,7)(8,9)/CRV:4.2,10.1/rA:23ClClNN1CCCCCCC2HHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s1s6;s2s7;s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000198979 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.99429999999995 0 1 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,4,3/E:(2,3)(6,7)(8,9)/CRV:4.2,10.1/rA:23ClClNN1CCCCCCC2HHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s1s6;s2s7;s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25896.inp" -scrdir="/scratch/" chk=000198979-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 000198979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000144 0.000055 0.102441 0.035563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.917945e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.8179443927 150 336 150 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99429999999995 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,4,3/E:(2,3)(6,7)(8,9)/CRV:4.2,10.1/rA:23ClClNN1CCCCCCC2HHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s1s6;s2s7;s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.078610 0.000000 4.149182 4.150273 0.000000 7.819439 7.867017 4.930420 0.000000 5.200195 4.931355 1.472033 3.550108 0.000000 2.809903 5.189951 1.476514 5.655368 2.512376 0.000000 4.915419 2.810226 1.477168 5.962200 2.511681 2.516169 0.000000 5.420395 5.899035 2.508518 2.665654 1.560282 3.235047 3.733910 0.000000 1.893291 5.431943 2.468262 6.535677 3.653606 1.536864 3.256596 3.941127 0.000000 5.711082 1.893705 2.469151 6.277450 3.283035 3.636593 1.537088 4.090827 3.899847 0.000000 6.719257 6.936558 3.812191 1.193408 2.517960 4.541516 4.919239 1.472439 5.365389 5.250365 0.000000 5.352400 5.705967 2.152626 3.563611 1.112746 2.713799 3.144915 2.189466 4.097315 4.200154 2.731775 0.000000 6.157724 4.458011 2.105550 3.614417 1.104554 3.415334 2.529438 2.179419 4.505031 3.028786 2.766184 1.781328 0.000000 2.979465 6.158773 2.119357 5.123348 2.533871 1.105302 3.410453 2.958601 2.165467 4.519249 4.083815 2.432859 3.596398 0.000000 2.933268 5.279930 2.156271 6.448635 3.191524 1.111029 2.681927 4.188325 2.175162 4.029484 5.396622 3.147877 3.959449 1.778768 0.000000 4.465586 2.981620 2.118322 6.925304 3.395593 2.529742 1.105126 4.592519 3.050267 2.165495 5.853337 3.863703 3.575184 3.571679 2.341478 0.000000 5.774507 2.933400 2.156431 5.947938 2.663437 3.214935 1.110686 4.100514 4.226702 2.175989 5.041943 3.058125 2.364714 3.946448 3.178886 1.778946 0.000000 5.652747 5.500193 2.750180 3.213591 2.188063 3.644876 3.753751 1.105579 4.012407 3.684920 2.117063 3.099054 2.508743 3.619125 4.661293 4.640266 4.265388 0.000000 4.692772 6.534844 2.757157 3.204409 2.198986 2.951760 4.174685 1.106638 3.474241 4.668898 2.107480 2.563634 3.097360 2.423998 3.964575 4.839660 4.687031 1.779162 0.000000 2.441961 5.792979 2.778820 6.113115 3.697151 2.200182 3.757345 3.542072 1.099762 4.102995 4.946657 4.278244 4.557755 2.508686 3.104113 3.802271 4.756641 3.448444 2.976684 0.000000 2.430734 4.760626 2.772842 7.257036 4.157626 2.205717 3.050602 4.605678 1.100540 3.469588 6.069420 4.722569 4.818712 3.101564 2.556163 2.617065 4.095719 4.498737 4.327072 1.808651 0.000000 5.258072 2.442048 2.779895 6.693032 3.791500 3.660962 2.199593 4.308982 3.473550 1.099814 5.597873 4.762323 3.772581 4.577718 4.163785 2.505989 3.103962 3.750578 4.700166 3.553867 2.897540 0.000000 6.398444 2.431456 2.774004 5.588594 3.092161 4.145744 2.207248 3.692957 4.522434 1.100690 4.653915 4.092615 2.587502 4.845682 4.689846 3.102564 2.559966 3.169920 4.466719 4.520489 4.276411 1.808637 0.000000 C7H12Cl2N2 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 0 182.99429999999995 AuxInfo=1/0/N:8,9,10,11,5,6,7,1,2,4,3/E:(2,3)(6,7)(8,9)/CRV:4.2,10.1/rA:23ClClNN1CCCCCCC2HHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s1s6;s2s7;s4s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4993378 0.4641131 0.2523420 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= 4851 NPrTT= 23270 LenC2= 4372 LenP2D= 14373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.30D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1302.69564232381 -1302.69064571077 0.004996613039 -1302.77140552634 -0.080759815571 -1302.53024549527 0.241160031068 -1302.81802736522 -0.287781869954 -1302.83952312029 -0.021495755066 -1302.83985468543 -0.000331565144 -1302.83988404713 -0.000029361694 -1302.83988671399 -0.000002666866 -1302.83997309209 -0.000086378096 -1302.83997313054 -0.000000038450 -1302.83997294232 0.000000188217 -1302.83997330203 -0.000000359701 -1302.83997331690 -0.000000014878 -1302.83997331736 -0.000000000457 -1302.83997331736 -0.000000000004 -1302.83997331737 -0.000000000002 -1302.83997332 17 1.298241007622e+03 -4.539151163060e+03 1.206252237728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861772. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.01D-15 1.39D-09 XBig12= 1.44D+02 5.01D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.01D-15 1.39D-09 XBig12= 9.61D+01 3.38D+00. 69 vectors produced by pass 2 Test12= 7.01D-15 1.39D-09 XBig12= 5.22D-01 8.11D-02. 69 vectors produced by pass 3 Test12= 7.01D-15 1.39D-09 XBig12= 2.28D-04 1.50D-03. 37 vectors produced by pass 4 Test12= 7.01D-15 1.39D-09 XBig12= 2.31D-08 1.66D-05. 3 vectors produced by pass 5 Test12= 7.01D-15 1.39D-09 XBig12= 2.18D-12 1.75D-07. 1 vectors produced by pass 6 Test12= 7.01D-15 1.39D-09 XBig12= 4.06D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.187 -0.589 124.597 -0.082 0.712 74.406 188.693 -1.413 201.495 -0.896 4.108 117.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT799.100S Fri Nov 3 00:39:36 2017 -100.69688 -100.69605 -14.03192 -14.02633 -9.96976 -9.96894 -9.96761 -9.96231 -9.96148 -9.96033 -9.95955 -9.17549 -9.17466 -7.00115 -7.00031 -6.98771 -6.98747 -6.98689 -6.98665 -0.88086 -0.84852 -0.78414 -0.77791 -0.74367 -0.69957 -0.66694 -0.60953 -0.58451 -0.55091 -0.49273 -0.47864 -0.46720 -0.44290 -0.43118 -0.42360 -0.41044 -0.38794 -0.38159 -0.36862 -0.36537 -0.35000 -0.34615 -0.34061 -0.31194 -0.30334 -0.30066 -0.26637 -0.26333 -0.26256 -0.26163 -0.20307 -0.04331 -0.03354 -0.02811 -0.02219 0.04904 0.05214 0.06042 0.06615 0.08879 0.09584 0.09924 0.10827 0.12148 0.13187 0.13395 0.13723 0.14199 0.15433 0.17451 0.17969 0.19998 0.20180 0.20501 0.21796 0.23617 0.24725 0.24837 0.28009 0.28389 0.29079 0.29451 0.32697 0.32910 0.33751 0.36517 0.38076 0.38712 0.39399 0.39609 0.41720 0.42442 0.43586 0.45530 0.48379 0.50342 0.56299 0.60360 0.61660 0.62003 0.64775 0.69266 0.69681 0.70237 0.71051 0.75948 0.77997 0.79792 0.81880 0.85107 0.86066 0.86906 0.88240 0.93092 0.94107 0.96455 0.98270 1.01177 1.03078 1.04129 1.07275 1.08129 1.10403 1.11042 1.13880 1.19254 1.23479 1.28613 1.35586 1.37077 1.46239 5.89550 5.89659 5.89753 5.89876 5.91358 5.91663 8.63546 8.66725 22.40483 22.45725 22.47791 22.53970 22.58000 22.60078 22.62393 31.46734 31.49116 217.50660 217.54360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl N N C C C C C C C H H H H H H H H H H H H -0.063191 -0.063466 -0.110788 -0.009006 -0.383621 -0.341733 -0.340824 -0.410013 -0.571922 -0.566241 -0.149823 0.235703 0.239875 0.235657 0.243372 0.240157 0.240306 0.259744 0.251755 0.267567 0.266344 0.267093 0.263056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl N N C C C C C C C -0.063191 -0.063466 -0.110788 -0.009006 0.091957 0.137296 0.139638 0.101487 -0.038011 -0.036092 -0.149823 0.00000 1.41524643e-01 -6.07845860e-01 -2.89086188e-02 1.23186773e+02 -5.89172398e-01 1.24596621e+02 -8.18585571e-02 7.11817550e-01 7.44061838e+01 -7.5166 -0.0027 -0.0025 -0.0023 1.8512 8.1199 27.0855 28.9652 33.2369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9605 28.9104 33.1914 63.8515 79.1616 95.0735 132.7562 150.7450 195.7967 206.4443 274.0300 300.8160 360.3453 377.2249 426.9385 471.6809 529.0062 668.2474 670.2308 763.4569 773.0676 777.2777 835.2590 937.6945 994.5651 1000.8639 1019.5524 1026.4947 1061.0242 1065.2835 1100.1545 1118.5770 1167.7505 1233.9675 1236.5257 1252.0300 1258.1344 1275.7643 1286.9281 1313.8370 1316.9252 1363.0557 1365.6438 1377.4239 1444.5343 1451.1126 1452.5773 1475.7933 1477.3025 1479.1831 2198.6544 2931.2215 2952.9753 2957.1853 3000.4064 3043.8569 3049.3762 3053.2110 3057.7340 3057.9424 3068.4997 3143.7422 3144.8296 5.7405 6.7684 8.8521 2.8473 2.3849 2.6212 3.0974 4.2172 4.4766 8.2193 3.6297 3.8264 4.0634 3.9366 3.7763 3.1962 4.9502 6.2907 5.9424 1.1721 1.1569 1.1434 4.8412 4.5458 1.7943 1.5054 2.2043 2.5214 3.3809 3.4204 1.5967 1.5501 1.2441 1.4113 1.4289 1.2431 1.3421 1.2705 1.1370 1.3468 1.3519 1.3553 1.3246 1.2951 1.0842 1.0891 1.0927 1.0818 1.0894 1.0818 12.4305 1.0685 1.0664 1.0669 1.0593 1.0932 1.0951 1.0848 1.0596 1.0665 1.1009 1.1120 1.1122 0.0025 0.0033 0.0057 0.0068 0.0088 0.0140 0.0322 0.0565 0.1011 0.2064 0.1606 0.2040 0.3109 0.3300 0.4056 0.4190 0.8162 1.6551 1.5727 0.4025 0.4074 0.4070 1.9900 2.3550 1.0457 0.8885 1.3500 1.5653 2.2425 2.2869 1.1386 1.1427 0.9995 1.2661 1.2873 1.1481 1.2517 1.2183 1.1095 1.3697 1.3814 1.4836 1.4555 1.4477 1.3329 1.3511 1.3584 1.3882 1.4008 1.3945 35.4041 5.4090 5.4788 5.4969 5.6186 5.9675 5.9996 5.9582 5.8370 5.8758 6.1071 6.4754 6.4805 2.9483 0.8112 2.0554 5.7309 2.8704 1.5788 2.4770 2.8056 8.1749 4.5780 0.3092 0.5188 13.0961 5.0113 5.9450 3.0224 8.1450 69.2442 104.5496 2.3908 5.1652 8.7772 8.4958 3.9876 4.1184 6.8407 13.0972 8.8834 0.9747 10.9672 59.6392 40.2195 7.6110 17.5576 20.7129 12.9782 15.0947 1.3065 1.0703 28.3525 16.5150 2.6696 9.4598 6.0235 9.8326 1.5773 8.0373 12.2070 11.1809 11.1269 12.8733 46.0786 23.6645 59.6782 9.1118 1.0929 12.2596 11.7683 26.6311 21.1708 24.8502 13.6822 23.9180 17 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.12 0.12 -0.01 -0.01 0.10 -0.05 0.01 -0.26 0.10 0.12 0.18 0.03 0.02 -0.14 -0.09 0.07 -0.17 -0.08 -0.05 -0.15 -0.06 0.12 -0.02 0.00 -0.12 -0.03 0.04 0.04 -0.04 0.03 0.12 0.09 0.14 -0.01 -0.07 0.06 -0.03 -0.21 -0.09 0.11 -0.33 -0.16 0.21 -0.05 -0.14 -0.08 -0.25 -0.16 -0.15 -0.05 -0.15 0.14 -0.08 -0.10 0.17 0.03 0.01 -0.27 -0.12 0.03 -0.12 0.09 0.12 0.12 -0.12 0.08 0.07 0.05 0.20 -0.12 -0.04 -0.15 -0.12 -0.08 -0.08 0.08 0.12 0.08 0.13 -0.04 -0.13 0.07 0.11 -0.06 0.04 0.03 -0.08 0.09 0.08 0.09 0.13 -0.01 0.13 -0.02 0.05 -0.14 -0.03 0.01 0.08 0.13 -0.03 -0.30 0.04 0.02 -0.14 0.07 0.31 -0.11 0.00 -0.11 -0.14 0.08 0.08 -0.07 0.12 0.19 -0.02 0.17 0.00 0.25 0.14 0.08 0.10 0.15 -0.19 0.18 -0.08 -0.01 0.20 0.04 0.16 -0.24 -0.06 0.07 -0.10 -0.05 -0.06 -0.08 -0.10 0.00 -0.02 0.27 -0.04 -0.08 -0.12 0.07 0.40 0.04 -0.09 -0.07 -0.12 0.08 -0.07 -0.13 0.05 -0.06 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