Gaussian 09 GINC-KIMIK2033 CBGUSER 000035646 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 279.33859999999993 0 1 AuxInfo=1/0/N:11,10,12,13,9,3,4,5,1,2,7,6,8/E:(3,4)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,11.2,12.2,13.2/rA:15ClClClClClN2N2N2CC3CC3C3HH/rB:;;;;;;;s1s2;s6s7s9;s3s9;s4s7s8;s5s6s8;s11;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14739.inp" -scrdir="/scratch/" chk=000035646.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 35 14 14 14 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 8 8 9 9 11 11 9 9 11 12 13 10 13 10 12 12 13 10 11 14 15 1.8229 1.8228 1.7899 1.7081 1.7081 1.3427 1.3428 1.3429 1.3428 1.3427 1.3427 1.4908 1.5622 1.0961 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 1 1 1 2 2 10 6 6 7 3 3 3 9 9 14 4 4 7 5 5 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 12 13 2 10 11 10 11 11 7 9 9 9 14 15 14 15 15 7 8 8 6 8 8 113.3711 113.3647 113.3721 107.329 109.262 107.1853 109.2622 107.2095 116.2336 126.6304 116.6883 116.6813 115.7069 106.3058 106.1036 110.6233 110.5223 107.1191 116.6898 116.6771 126.633 116.6938 116.6776 126.6286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 12 12 10 10 13 13 12 12 1 1 2 2 11 11 1 1 1 2 2 2 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 13 13 10 10 12 12 12 12 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 9 5 8 6 9 4 8 4 7 5 6 6 7 6 7 6 7 3 14 15 3 14 15 3 14 15 -0.0081 179.9865 179.9622 0.0164 0.0038 -179.9908 179.9815 -0.0069 -179.9746 0.0138 -179.9648 -0.019 -151.4102 28.585 91.438 -88.5668 -30.0021 149.993 63.0155 -57.923 -176.3931 177.9879 57.0495 -61.4207 -59.4887 179.5728 61.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 24584 LenC2= 4403 LenP2D= 13621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.54D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00456 0.00727 0.02340 0.02435 0.02443 0.02450 0.03506 0.03982 0.05735 0.06216 0.07200 0.08416 0.14151 0.15633 0.16107 0.16783 0.19100 0.21247 0.22983 0.24168 0.24997 0.25008 0.25045 0.25224 0.25411 0.25729 0.28689 0.30455 0.31196 0.33793 0.34227 0.34374 0.34935 0.51435 0.51814 0.55536 0.56365 0.56731 0.59810 RFO step: Lambda=-4.82368756D-07. 1 2 0.00129536 0.00000090 0.00000091 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.48633 3.61546 3.54778 3.37936 3.38139 2.58537 2.55521 2.57200 2.55946 2.56450 2.56351 2.88337 2.88527 2.07445 2.07472 1.99994 1.99720 1.98227 1.89363 1.95112 1.94374 1.82887 1.83129 2.00416 2.17694 2.01775 2.08788 1.92857 1.86535 1.84948 1.93003 1.92569 1.96224 2.04170 2.03476 2.20672 2.04283 2.03721 2.20314 -0.01599 -3.11936 -3.13628 0.00704 0.00961 3.11156 -3.13523 0.00700 3.12759 -0.01463 -3.13291 0.00696 -2.74038 0.43735 1.49525 -1.61021 -0.50421 2.67352 1.12815 -0.93360 -3.11551 -3.10978 1.11166 -1.07025 -1.11173 3.10970 0.92779 0.00010 -0.00005 -0.00007 0.00017 0.00016 0.00007 -0.00002 -0.00003 0.00006 -0.00002 0.00001 0.00013 0.00006 -0.00003 0.00000 -0.00006 -0.00009 -0.00002 -0.00004 -0.00011 0.00010 -0.00003 0.00006 0.00002 0.00009 -0.00007 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00005 -0.00001 0.00006 -0.00003 0.00000 0.00003 0.00004 -0.00001 0.00002 -0.00005 -0.00001 0.00005 0.00005 -0.00003 -0.00005 0.00002 -0.00005 0.00002 -0.00004 -0.00010 0.00007 0.00002 0.00001 -0.00005 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 0.00024 -0.00020 0.00019 0.00040 0.00039 0.00004 -0.00003 0.00003 -0.00014 -0.00001 -0.00008 -0.00004 -0.00009 -0.00004 -0.00001 -0.00009 -0.00004 -0.00010 -0.00006 -0.00017 -0.00003 -0.00002 0.00015 0.00014 0.00001 0.00006 -0.00006 0.00002 -0.00017 -0.00016 0.00010 0.00009 0.00011 -0.00003 -0.00007 0.00010 -0.00009 -0.00003 0.00012 0.00026 -0.00009 0.00009 -0.00032 0.00007 0.00044 0.00083 -0.00042 -0.00086 0.00038 -0.00038 0.00002 0.00127 0.00094 0.00144 0.00110 0.00119 0.00086 -0.00002 0.00012 -0.00015 -0.00002 0.00013 -0.00015 0.00013 0.00027 0.00000 0.00041 -0.00010 -0.00057 0.00005 0.00003 0.00011 0.00010 0.00000 0.00033 0.00004 0.00013 0.00063 0.00025 -0.00003 0.00002 -0.00005 -0.00026 0.00005 -0.00021 -0.00040 0.00038 -0.00004 0.00034 -0.00006 0.00025 -0.00036 0.00014 -0.00020 0.00030 0.00025 -0.00008 -0.00043 0.00020 -0.00015 0.00007 0.00008 0.00002 0.00006 -0.00008 0.00054 -0.00048 0.00053 -0.00076 -0.00030 0.00075 -0.00032 0.00022 0.00015 -0.00039 -0.00061 0.00068 -0.00247 -0.00344 -0.00199 -0.00296 -0.00235 -0.00332 0.00047 0.00028 0.00040 0.00061 0.00042 0.00054 0.00075 0.00056 0.00067 0.00065 -0.00030 -0.00038 0.00045 0.00042 0.00014 0.00007 0.00003 0.00020 0.00003 0.00005 0.00059 0.00016 -0.00007 0.00001 -0.00014 -0.00030 -0.00005 -0.00027 -0.00057 0.00035 -0.00006 0.00049 0.00007 0.00027 -0.00030 0.00008 -0.00018 0.00012 0.00009 0.00001 -0.00034 0.00030 -0.00018 0.00000 0.00018 -0.00007 0.00003 0.00004 0.00081 -0.00057 0.00062 -0.00107 -0.00023 0.00119 0.00051 -0.00020 -0.00071 -0.00001 -0.00099 0.00070 -0.00119 -0.00250 -0.00055 -0.00186 -0.00115 -0.00246 0.00046 0.00041 0.00025 0.00060 0.00055 0.00039 0.00088 0.00083 0.00067 3.48698 3.61516 3.54741 3.37981 3.38181 2.58551 2.55528 2.57203 2.55965 2.56453 2.56356 2.88395 2.88543 2.07438 2.07473 1.99980 1.99690 1.98223 1.89336 1.95055 1.94409 1.82882 1.83179 2.00424 2.17721 2.01744 2.08796 1.92839 1.86547 1.84957 1.93004 1.92535 1.96254 2.04153 2.03476 2.20690 2.04276 2.03725 2.20318 -0.01518 -3.11994 -3.13566 0.00597 0.00939 3.11275 -3.13472 0.00680 3.12688 -0.01464 -3.13390 0.00766 -2.74157 0.43485 1.49469 -1.61207 -0.50536 2.67106 1.12860 -0.93319 -3.11526 -3.10918 1.11221 -1.06986 -1.11085 3.11053 0.92846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000057 0.004784 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.400517e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 6 7 7 8 8 9 9 11 11 9 9 11 12 13 10 13 10 12 12 13 10 11 14 15 1.8449 1.9132 1.8774 1.7883 1.7894 1.3681 1.3522 1.361 1.3544 1.3571 1.3565 1.5258 1.5268 1.0978 1.0979 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 12 1 1 1 2 2 10 6 6 7 3 3 3 9 9 14 4 4 7 5 5 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 12 13 2 10 11 10 11 11 7 9 9 9 14 15 14 15 15 7 8 8 6 8 8 114.5882 114.4312 113.5759 108.4972 111.7912 111.3682 104.7866 104.9253 114.83 124.7295 115.6083 119.6265 110.4989 106.8766 105.9676 110.5825 110.3336 112.4279 116.9811 116.5832 126.4357 117.0454 116.7238 126.2307 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 10 10 12 12 10 10 13 13 12 12 1 1 2 2 11 11 1 1 1 2 2 2 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 13 13 10 10 12 12 12 12 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 9 5 8 6 9 4 8 4 7 5 6 6 7 6 7 6 7 3 14 15 3 14 15 3 14 -0.9162 -178.7264 -179.6955 0.4036 0.5509 178.2791 -179.6355 0.4008 179.198 -0.8382 -179.5025 0.3986 -157.0121 25.0582 85.6713 -92.2584 -28.889 153.1814 64.638 -53.4915 -178.5057 -178.1772 63.6933 -61.3209 -63.6975 178.1729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.33859999999993 AuxInfo=1/0/N:11,10,12,13,9,3,4,5,1,2,7,6,8/E:(3,4)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,11.2,12.2,13.2/rA:15ClClClClClN2N2N2CC3CC3C3HH/rB:;;;;;;;s1s2;s6s7s9;s3s9;s4s7s8;s5s6s8;s11;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.936887 0.000000 3.371029 4.419129 0.000000 5.077022 5.780772 6.577171 0.000000 6.442123 5.819024 5.322802 5.202394 0.000000 3.910239 3.430407 3.420970 4.389137 2.604101 0.000000 2.835230 3.400188 4.311797 2.604017 4.389166 2.399574 0.000000 5.073815 5.073941 5.288739 2.603832 2.603803 2.399509 2.399506 0.000000 1.822929 1.822834 2.840852 5.015817 5.015788 2.413126 2.413236 4.171805 0.000000 2.708949 2.708872 3.344415 3.820284 3.820166 1.342689 1.342929 2.681047 1.490758 0.000000 2.728839 2.729180 1.789946 6.311466 5.216320 2.871222 3.750777 5.060281 1.562246 2.592662 0.000000 4.137062 4.517840 5.138099 1.708084 3.820025 2.681054 1.342762 1.342749 3.612996 2.244266 4.791760 0.000000 4.888519 4.539257 4.467404 3.820044 1.708056 1.342829 2.681110 1.342737 3.613001 2.244204 4.184998 2.244190 0.000000 2.893529 2.886059 2.346674 7.150874 6.279829 3.928442 4.563997 6.092208 2.201855 3.518752 1.096052 5.714976 5.254874 0.000000 3.718852 2.924806 2.343762 6.690000 4.730095 2.691443 4.191453 5.070843 2.200485 2.881542 1.095937 5.057464 3.990318 1.763399 0.000000 0.4910090 0.3218687 0.2513589 -14.07536 -14.07383 -14.07037 -10.07588 -10.07421 -10.06231 -10.05075 -9.98656 -9.23467 -9.23270 -9.21953 -9.20250 -9.19491 -7.06033 -7.05836 -7.04733 -7.04585 -7.04540 -7.04481 -7.04282 -7.03116 -7.03102 -7.02907 -7.02098 -7.01428 -7.01348 -7.00687 -7.00600 -1.03672 -0.92768 -0.92544 -0.86930 -0.83645 -0.83452 -0.80846 -0.77645 -0.71010 -0.66069 -0.64718 -0.58649 -0.57746 -0.50567 -0.49407 -0.46475 -0.45628 -0.45315 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167 168 169 170 171 172 173 174 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S 0.74386 1.22398 0.97480 1.01068 1.09339 0.91563 1.80144 1.78971 1.79618 0.22713 0.22852 0.22771 0.91033 0.75646 0.84161 0.89093 0.67014 0.76802 0.74386 1.22397 0.97489 1.01065 1.09305 0.92231 1.80194 1.80208 1.78314 0.22719 0.22710 0.22911 0.91523 0.91803 0.67175 0.91880 0.91681 0.51086 0.74383 1.22404 0.97396 1.01190 1.08740 0.91711 1.80315 1.80104 1.78387 0.22733 0.22748 0.22863 0.92788 0.90144 0.68601 0.96151 0.92159 0.54365 0.74385 1.22398 0.97512 1.00873 1.10661 0.89215 1.79726 1.79082 1.80000 0.22677 0.22735 0.22722 0.86463 0.78174 0.89147 0.77658 0.65276 0.89277 0.74385 1.22398 0.97511 1.00872 1.10647 0.89211 1.80124 1.78612 1.80074 0.22643 0.22776 0.22716 0.91555 0.72152 0.90092 0.85568 0.56079 0.90733 1.15973 0.83022 0.89504 0.71821 1.00327 1.07086 0.87416 -0.02231 0.12163 0.26603 1.15977 0.83018 0.89955 0.71388 0.96073 1.11983 0.85908 -0.10068 0.20036 0.24288 1.15975 0.83027 0.89656 0.69819 1.15553 0.91829 0.86957 0.22506 -0.15708 0.25326 1.17459 0.81368 0.70583 0.98552 0.90810 0.83031 0.75160 0.17368 0.14860 0.10869 1.17438 0.81402 0.78723 0.24741 0.92683 0.87544 0.76505 -0.23661 0.11829 0.20784 1.17436 0.81410 0.72741 0.76003 0.94817 0.90643 0.77677 0.23235 0.16563 0.07935 1.17431 0.81417 0.78481 0.46117 0.89829 0.88576 0.80448 0.18735 0.09598 0.20143 1.17431 0.81417 0.78444 0.45906 0.90157 0.88059 0.80594 0.23376 0.04329 0.20727 0.50702 0.17728 0.50533 0.18694 0.3384 0.8663 1.1115 1.4493 -108.8951 -111.6513 -108.6377 2.6057 2.5219 1.5835 0.8329 -1.9233 1.0903 2.6057 2.5219 1.5835 -17.7235 13.2516 12.6869 -27.1381 4.6259 13.8835 -24.0757 0.0483 4.2011 4.3166 -3021.5816 -1679.1479 -713.2691 55.4158 34.5162 10.0223 29.2915 21.9181 5.8158 -754.0846 -634.0307 -403.5199 26.9942 9.3849 -0.4509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.33859999999993 AuxInfo=1/0/N:11,10,12,13,9,3,4,5,1,2,7,6,8/E:(3,4)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,11.2,12.2,13.2/rA:15ClClClClClN2N2N2CC3CC3C3HH/rB:;;;;;;;s1s2;s6s7s9;s3s9;s4s7s8;s5s6s8;s11;s11;/rC:;;;;;;;;;;;;;;; 0.000000 3.050188 0.000000 3.408129 4.491670 0.000000 5.340335 5.926022 6.619538 0.000000 6.670179 5.777172 5.395059 5.364354 0.000000 4.024809 3.374581 3.412745 4.491078 2.688939 0.000000 2.996157 3.494824 4.267898 2.688887 4.497824 2.417817 0.000000 5.264007 5.063393 5.270708 2.685440 2.687960 2.415948 2.420611 0.000000 1.844886 1.913219 2.804181 5.183776 5.134202 2.450376 2.496747 4.252209 0.000000 2.796724 2.734701 3.291278 3.933239 3.941212 1.368118 1.361044 2.727326 1.525812 0.000000 2.790599 2.737940 1.877406 6.434375 5.242132 2.838436 3.782907 5.069363 1.526818 2.572126 0.000000 4.327972 4.566158 5.109438 1.788279 3.922818 2.702859 1.354406 1.357075 3.702392 2.282920 4.822552 0.000000 5.050164 4.484001 4.461394 3.920349 1.789356 1.352158 2.708472 1.356549 3.673817 2.289006 4.168602 2.270352 0.000000 2.930686 2.928523 2.434407 7.302594 6.293067 3.899970 4.622708 6.114515 2.171335 3.512639 1.097753 5.768552 5.242338 0.000000 3.769203 2.901028 2.421582 6.694961 4.605155 2.538341 4.132778 4.942359 2.168297 2.786663 1.097892 4.968936 3.834494 1.824844 0.000000 0.4698710 0.3093984 0.2441099 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 24584 LenC2= 4381 LenP2D= 13486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.93D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 166 166 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2655.16883656673 -2655.13850340819 0.030333158539 -2655.32801384839 -0.189510440191 -2655.34280693399 -0.014793085606 -2655.35235477762 -0.009547843633 -2655.35299518932 -0.000640411699 -2655.35311208928 -0.000116899953 -2655.35312080775 -0.000008718469 -2655.35335799853 -0.000237190788 -2655.35335824520 -0.000000246670 -2655.35335804497 0.000000200237 -2655.35335840322 -0.000000358255 -2655.35335842882 -0.000000025596 -2655.35335842920 -0.000000000381 -2655.35335842921 -0.000000000015 -2655.35335842922 -0.000000000010 -2655.35335843 16 2.648378391670e+03 -8.982083730720e+03 2.333874133825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699021. IVT= 111496 IEndB= 111496 NGot= 939524096 MDV= 823504676 LenX= 823504676 LenY= 823473959 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33153877e-01 3.40812130e-01 4.37316778e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 17 17 7 7 7 6 6 6 6 6 1 1 0.008396135 -0.016303273 -0.012658928 0.001757219 0.000423943 0.024085308 -0.007091625 0.004757621 -0.028663576 -0.024062537 -0.031690555 -0.007795685 -0.016592609 0.036923872 0.003751540 0.004766128 0.009251144 0.003456095 -0.003984123 -0.007516041 0.000601454 -0.009116130 0.003131747 -0.001905071 0.028435283 0.016011299 -0.022729957 0.013233861 -0.002849928 0.000052169 0.000256628 -0.002446520 0.033772319 0.006620464 0.006120705 0.002807821 0.002499818 -0.008288255 -0.000445597 0.000526124 -0.007652088 0.001980241 -0.005644637 0.000126329 0.003691867 0.036923872 0.013940204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2655.37042094710 -2655.37044477525 -0.000023828148 -2655.37044463408 0.000000141173 -2655.37044507416 -0.000000440079 -2655.37044513198 -0.000000057827 -2655.37044514496 -0.000000012974 -2655.37044514534 -0.000000000381 -2655.37044514548 -0.000000000139 -2655.37044514544 0.000000000037 -2655.37044515 9 2.647498261999e+03 -8.929779413725e+03 2.308243470034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699021. IVT= 111496 IEndB= 111496 NGot= 939524096 MDV= 823504676 LenX= 823504676 LenY= 823473959 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.751971 -100.750599 -100.738120 -100.734795 -100.716770 -14.083203 -14.080879 -14.079178 -10.083733 -10.083162 -10.074665 -10.062858 -9.996620 -9.230878 -9.229497 -9.216424 -9.213476 -9.195272 -7.057132 -7.055752 -7.043477 -7.042848 -7.042149 -7.041398 -7.040306 -7.039965 -7.028355 -7.028176 -7.025304 -7.024525 -7.021576 -7.007421 -7.006652 -1.026644 -0.916567 -0.914959 -0.859590 -0.819182 -0.815886 -0.791433 -0.775631 -0.711198 -0.669453 -0.650620 -0.581645 -0.578341 -0.503391 -0.486627 -0.465426 -0.450777 -0.447404 -0.431036 -0.407218 -0.390868 -0.385955 -0.369982 -0.360575 -0.318290 -0.313735 -0.309789 -0.308664 -0.302983 -0.301018 -0.299055 -0.289531 -0.283275 -0.276266 -0.274687 -0.271623 -0.156886 -0.137082 -0.093495 -0.074095 -0.063421 -0.033254 -0.026093 0.012053 0.081160 0.099336 0.118043 0.130556 0.153130 0.154821 0.180992 0.194618 0.205726 0.232450 0.245872 0.275030 0.283417 0.290738 0.300796 0.310705 0.324636 0.333032 0.343212 0.353500 0.371320 0.390858 0.411692 0.424697 0.452544 0.487428 0.500090 0.513299 0.526834 0.548095 0.559505 0.573490 0.590149 0.590793 0.601210 0.641230 0.652548 0.672715 0.672997 0.675588 0.681605 0.690366 0.692072 0.699333 0.717556 0.731786 0.746135 0.747244 0.779947 0.814583 0.845795 0.848797 0.912736 0.933563 0.959013 0.981097 1.078136 1.080426 1.106388 1.120689 1.205795 1.303618 1.336169 1.426468 5.825448 5.832320 5.837119 5.844733 5.853436 5.858046 5.859102 5.864226 5.867035 5.873233 5.883541 5.889117 5.897337 5.899512 5.932770 8.558151 8.676791 8.736639 8.788715 8.845802 22.331291 22.364302 22.371168 22.485030 22.553683 31.405937 31.434550 31.483864 217.423999 217.558587 217.622318 217.691301 217.760290 137.016728 137.016729 137.016992 137.016895 137.017117 22.044726 22.044141 22.044229 15.956258 15.956315 15.959881 15.955422 15.956740 21.398225 21.398230 21.398839 21.398391 21.398521 20.478272 20.478264 20.497078 20.479363 20.497027 20.499391 20.478201 20.499483 20.498131 20.498480 20.497931 20.498854 20.479264 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-0.00295 -0.01667 0.02342 0.00032 0.00825 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S 0.74387 1.22397 0.97500 1.01054 1.09748 0.91658 1.80075 1.78875 1.79711 0.22718 0.22854 0.22761 0.90147 0.74432 0.85341 0.88305 0.66128 0.79860 0.74388 1.22396 0.97502 1.01103 1.09380 0.92404 1.80232 1.80253 1.78139 0.22744 0.22731 0.22974 0.91673 0.92086 0.64315 0.94719 0.94188 0.52925 0.74385 1.22401 0.97425 1.01201 1.08828 0.92412 1.80289 1.80170 1.78240 0.22752 0.22765 0.22921 0.92266 0.90708 0.66130 0.96560 0.94880 0.56465 0.74387 1.22395 0.97541 1.00902 1.10681 0.90185 1.79600 1.79037 1.80033 0.22725 0.22780 0.22748 0.84381 0.77059 0.89229 0.78490 0.68715 0.91241 0.74387 1.22395 0.97541 1.00901 1.10649 0.90200 1.80104 1.78476 1.80092 0.22680 0.22834 0.22742 0.90878 0.69795 0.89983 0.87732 0.58825 0.92314 1.15976 0.83023 0.89375 0.73176 1.00376 1.05616 0.87063 -0.01133 0.12155 0.27305 1.15979 0.83021 0.89785 0.72727 0.94865 1.11866 0.85683 -0.11300 0.21567 0.24853 1.15979 0.83026 0.89768 0.71365 1.15311 0.90892 0.86141 0.22495 -0.15666 0.25308 1.17472 0.81368 0.71236 0.96046 0.89040 0.82842 0.71673 0.15160 0.10995 0.15788 1.17448 0.81406 0.78694 0.28858 0.91310 0.85480 0.75530 -0.21490 0.11564 0.20457 1.17444 0.81406 0.73276 0.75863 0.96073 0.89987 0.73487 0.22902 0.13968 0.09070 1.17442 0.81422 0.77772 0.50039 0.87747 0.86261 0.78941 0.17662 0.09815 0.20239 1.17441 0.81423 0.77776 0.49892 0.88466 0.85400 0.79212 0.22723 0.03973 0.20412 0.50475 0.18386 0.50068 0.18509 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl N N N C C C C C H H 0.120487 0.058476 -0.007983 0.078704 0.074719 0.070671 0.109548 0.153809 -0.516195 0.307440 -0.534739 -0.273400 -0.267155 0.311389 0.314229 0.00000 3.01846572e-01 3.16390795e-01 3.79838777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7672 0.8042 0.9655 1.4722 -109.2132 -112.1011 -109.6883 2.4982 2.3254 1.8192 1.1210 -1.7669 0.6459 2.4982 2.3254 1.8192 -15.9737 13.7489 10.2185 -24.8838 3.6583 11.8454 -25.3237 0.6153 3.8920 5.6174 -3102.2088 -1729.0549 -764.9727 68.2608 40.6371 18.3276 8.5637 25.8404 -16.9809 -776.0783 -662.6918 -424.1043 23.3843 8.9942 3.6841 0 -2655.3704451 7.276E-9 1.092E-4 0.8334471,-1.313655,0.4802079,1.8573183,1.7288621,1.3525308 C01 [X(C5H2Cl5N3)] 0.3018466 0.3163908 0.3798388 @ -0.000029550 -0.000133270 -0.000004922 -0.000032260 -0.000019329 -0.000044117 -0.000005598 -0.000032989 0.000066317 -0.000090466 -0.000149711 0.000014198 -0.000053299 0.000152697 -0.000023121 0.000046258 0.000161935 -0.000069265 0.000128813 -0.000106269 -0.000042947 -0.000044425 -0.000021523 -0.000017334 0.000176453 0.000204371 0.000090160 -0.000288762 -0.000177309 0.000126538 0.000097055 0.000077232 -0.000062741 0.000083575 0.000276695 -0.000058570 0.000077544 -0.000228037 0.000077896 -0.000029241 0.000001084 -0.000034584 -0.000036097 -0.000005577 -0.000017509 279.33859999999993 AuxInfo=1/0/N:11,10,12,13,9,3,4,5,1,2,7,6,8/E:(3,4)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,11.2,12.2,13.2/rA:15ClClClClClN2N2N2CC3CC3C3HH/rB:;;;;;;;s1s2;s6s7s9;s3s9;s4s7s8;s5s6s8;s11;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000035646 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H2Cl5N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.33859999999993 0 1 AuxInfo=1/0/N:11,10,12,13,9,3,4,5,1,2,7,6,8/E:(3,4)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,11.2,12.2,13.2/rA:15ClClClClClN2N2N2CC3CC3C3HH/rB:;;;;;;;s1s2;s6s7s9;s3s9;s4s7s8;s5s6s8;s11;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1826.inp" -scrdir="/scratch/" chk=000035646-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 000035646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 35 14 14 14 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 2 2 2 0 0 0 0 0 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 (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| 0.000309 0.000110 0.014319 0.004633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.430779e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.6672485168 174 380 174 69 69 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.33859999999993 AuxInfo=1/0/N:11,10,12,13,9,3,4,5,1,2,7,6,8/E:(3,4)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,11.2,12.2,13.2/rA:15ClClClClClN2N2N2CC3CC3C3HH/rB:;;;;;;;s1s2;s6s7s9;s3s9;s4s7s8;s5s6s8;s11;s11;/rC:;;;;;;;;;;;;;;; 0.000000 3.050188 0.000000 3.408129 4.491669 0.000000 5.340335 5.926022 6.619537 0.000000 6.670179 5.777172 5.395058 5.364355 0.000000 4.024808 3.374581 3.412744 4.491078 2.688939 0.000000 2.996156 3.494824 4.267898 2.688887 4.497825 2.417817 0.000000 5.264007 5.063393 5.270707 2.685441 2.687960 2.415947 2.420612 0.000000 1.844886 1.913219 2.804181 5.183776 5.134201 2.450376 2.496746 4.252209 0.000000 2.796724 2.734701 3.291278 3.933239 3.941212 1.368118 1.361044 2.727325 1.525811 0.000000 2.790599 2.737940 1.877406 6.434374 5.242132 2.838435 3.782906 5.069362 1.526818 2.572125 0.000000 4.327972 4.566159 5.109437 1.788279 3.922818 2.702859 1.354407 1.357075 3.702392 2.282920 4.822552 0.000000 5.050165 4.484002 4.461393 3.920350 1.789355 1.352158 2.708473 1.356549 3.673817 2.289007 4.168602 2.270352 0.000000 2.930686 2.928524 2.434407 7.302594 6.293067 3.899970 4.622708 6.114515 2.171336 3.512639 1.097753 5.768552 5.242338 0.000000 3.769203 2.901029 2.421582 6.694961 4.605155 2.538341 4.132778 4.942359 2.168297 2.786663 1.097892 4.968937 3.834494 1.824844 0.000000 C5H2Cl5N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.33859999999993 AuxInfo=1/0/N:11,10,12,13,9,3,4,5,1,2,7,6,8/E:(3,4)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,11.2,12.2,13.2/rA:15ClClClClClN2N2N2CC3CC3C3HH/rB:;;;;;;;s1s2;s6s7s9;s3s9;s4s7s8;s5s6s8;s11;s11;/rC:;;;;;;;;;;;;;;; 0.4698710 0.3093984 0.2441099 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 24584 LenC2= 4381 LenP2D= 13486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.93D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2655.18765095971 -2655.13605015566 0.051600804046 -2655.33330187107 -0.197251715410 -2655.35644865479 -0.023146783722 -2655.36931223779 -0.012863582998 -2655.37019492126 -0.000882683465 -2655.37028514993 -0.000090228672 -2655.37030546455 -0.000020314619 -2655.37030688573 -0.000001421180 -2655.37046150819 -0.000154622461 -2655.37046183129 -0.000000323103 -2655.37046164460 0.000000186695 -2655.37046191150 -0.000000266903 -2655.37046191583 -0.000000004329 -2655.37046191656 -0.000000000730 -2655.37046191660 -0.000000000042 -2655.37046191659 0.000000000012 -2655.37046192 17 2.647498208455e+03 -8.929779448709e+03 2.308243529821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699297. IVT= 111772 IEndB= 111772 NGot= 939524096 MDV= 823504400 LenX= 823504400 LenY= 823473683 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= 15225 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118592499. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.51D-14 2.08D-09 XBig12= 2.90D+02 8.03D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.51D-14 2.08D-09 XBig12= 1.11D+02 2.18D+00. 45 vectors produced by pass 2 Test12= 1.51D-14 2.08D-09 XBig12= 9.14D-01 1.38D-01. 45 vectors produced by pass 3 Test12= 1.51D-14 2.08D-09 XBig12= 2.79D-03 5.36D-03. 45 vectors produced by pass 4 Test12= 1.51D-14 2.08D-09 XBig12= 1.66D-06 2.09D-04. 18 vectors produced by pass 5 Test12= 1.51D-14 2.08D-09 XBig12= 4.34D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 1.51D-14 2.08D-09 XBig12= 1.03D-13 4.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 246 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.426 -2.753 142.299 6.375 7.881 97.136 225.111 -9.844 289.012 18.498 26.646 193.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT580.900S Fri May 5 12:23:50 2017 -100.75197 -100.75060 -100.73812 -100.73480 -100.71677 -14.08320 -14.08088 -14.07918 -10.08374 -10.08316 -10.07466 -10.06286 -9.99662 -9.23088 -9.22950 -9.21642 -9.21348 -9.19527 -7.05713 -7.05575 -7.04348 -7.04284 -7.04215 -7.04140 -7.04031 -7.03996 -7.02835 -7.02817 -7.02531 -7.02453 -7.02158 -7.00742 -7.00665 -1.02665 -0.91657 -0.91496 -0.85959 -0.81918 -0.81589 -0.79143 -0.77563 -0.71120 -0.66945 -0.65062 -0.58164 -0.57834 -0.50339 -0.48663 -0.46543 -0.45078 -0.44740 -0.43103 -0.40722 -0.39087 -0.38595 -0.36999 -0.36057 -0.31829 -0.31374 -0.30979 -0.30866 -0.30298 -0.30102 -0.29905 -0.28953 -0.28327 -0.27627 -0.27469 -0.27162 -0.15688 -0.13708 -0.09349 -0.07409 -0.06342 -0.03325 -0.02609 0.01205 0.08116 0.09933 0.11803 0.13053 0.15313 0.15482 0.18099 0.19459 0.20570 0.23245 0.24587 0.27503 0.28342 0.29073 0.30079 0.31071 0.32462 0.33301 0.34322 0.35350 0.37132 0.39087 0.41167 0.42469 0.45255 0.48743 0.50010 0.51330 0.52683 0.54810 0.55951 0.57351 0.59016 0.59080 0.60122 0.64123 0.65256 0.67271 0.67300 0.67560 0.68162 0.69041 0.69208 0.69938 0.71755 0.73179 0.74616 0.74726 0.77997 0.81460 0.84580 0.84881 0.91274 0.93355 0.95903 0.98109 1.07814 1.08042 1.10639 1.12069 1.20579 1.30362 1.33612 1.42648 5.82545 5.83231 5.83712 5.84476 5.85344 5.85806 5.85911 5.86424 5.86705 5.87324 5.88356 5.88912 5.89734 5.89952 5.93277 8.55815 8.67679 8.73664 8.78872 8.84581 22.33129 22.36430 22.37117 22.48503 22.55368 31.40594 31.43455 31.48386 217.42400 217.55859 217.62232 217.69130 217.76029 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl N N N C C C C C H H 0.120492 0.058461 -0.007970 0.078703 0.074769 0.070681 0.109575 0.153831 -0.516188 0.307449 -0.534737 -0.273431 -0.267249 0.311393 0.314222 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl N N N C C C C C 0.120492 0.058461 -0.007970 0.078703 0.074769 0.070681 0.109575 0.153831 -0.516188 0.307449 0.090878 -0.273431 -0.267249 0.00000 2.77706711e-01 3.40446661e-01 3.77529726e-01 1.31426499e+02 -2.75290132e+00 1.42299122e+02 6.37497430e+00 7.88061471e+00 9.71361739e+01 -6.2298 -5.5564 -0.0026 -0.0007 0.0023 6.2628 19.6222 53.6836 94.0049 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 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 19.5262 53.6789 94.0031 128.5579 130.3002 142.2932 156.0931 174.9930 217.6310 226.3331 270.7274 302.2370 330.3399 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