Gaussian 09 GINC-KIMIK2124 CBGUSER 000035244 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 328.49829999999986 0 1 AuxInfo=1/0/N:16,14,17,13,11,15,12,18,19,20,1,2,3,10,6,7,8,9,4,5/E:(11,12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2,19.1,20.1/rA:26ClClClO1O1N2N2N2NNC3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s4s5;;;s6s7s11;s11;s11;s9s13;s14;s15s16;s6s8;s7s8s10;s1s2s3s18;s13;s14;s16;s17;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9727.inp" -scrdir="/scratch/" chk=000035244.chk nprocshared=8 mem=31GB #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 000035244 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 35 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 18 20 20 20 9 9 12 18 12 19 18 19 15 19 25 26 12 13 14 15 21 16 22 17 17 23 24 20 1.8107 1.8085 1.8099 1.2547 1.2548 1.3396 1.3427 1.3396 1.3428 1.3428 1.3427 1.4201 1.4122 1.0107 1.0106 1.4465 1.395 1.3949 1.395 1.0881 1.3948 1.0874 1.395 1.3948 1.0861 1.087 1.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 12 12 18 4 4 5 19 19 25 12 12 13 6 6 7 11 11 15 11 11 16 9 9 13 14 14 17 15 15 16 6 6 8 7 7 8 1 1 1 2 2 3 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 18 19 19 5 15 15 25 26 26 13 14 14 7 11 11 15 21 21 16 22 22 13 17 17 17 23 23 16 24 24 8 20 20 8 10 10 2 3 18 3 18 18 113.1009 113.0927 113.3672 122.0424 118.9793 118.9783 119.4532 119.448 121.0988 119.9762 120.0218 120.0019 127.1723 116.4221 116.4056 119.9946 119.7309 120.2709 120.0078 121.7651 118.2243 120.0268 119.9827 119.9905 119.9943 120.0026 120.0029 120.0108 122.0266 117.9625 126.6301 116.6769 116.693 126.6366 116.6885 116.6749 105.5683 107.8693 110.8276 105.7866 115.7395 110.6098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 18 18 12 12 19 19 12 12 19 19 18 18 4 4 5 5 25 25 26 26 13 13 14 14 12 12 14 14 12 12 13 13 11 11 21 21 11 11 22 22 9 9 13 13 14 14 23 23 6 6 6 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 12 12 18 18 12 12 19 19 18 18 19 19 15 15 15 15 19 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 7 11 8 20 6 11 8 10 6 20 7 10 13 17 13 17 7 8 7 8 6 7 6 7 15 21 15 21 16 22 16 22 9 17 9 17 17 23 17 23 16 24 16 24 15 24 15 24 1 2 3 1 2 3 0.0141 -179.9928 -0.0241 179.9889 -0.0124 179.9945 0.0202 179.9441 0.0306 -179.9824 -0.0285 -179.9524 179.9972 -0.0107 -0.0144 179.9777 -179.9594 -0.0278 0.0192 179.9508 29.9329 -150.0732 -149.9984 29.9955 -179.9347 0.7482 -0.0034 -179.3205 179.9353 0.5625 0.0041 -179.3687 179.9919 -0.0002 -0.6948 179.3131 -0.0011 -179.8562 179.3937 -0.4614 -179.9889 -0.031 0.0032 179.9611 -0.0026 -179.9621 179.8526 -0.107 59.9933 -179.862 -59.5981 -119.9951 0.1496 120.4135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 10440 NPrTT= 52438 LenC2= 8559 LenP2D= 26789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.98D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00499 0.00890 0.01533 0.01538 0.01937 0.01954 0.02130 0.02151 0.02156 0.02156 0.02158 0.02158 0.02172 0.02387 0.02436 0.02485 0.02822 0.03778 0.05007 0.09718 0.10630 0.11927 0.15269 0.15947 0.15994 0.16003 0.16031 0.16051 0.20516 0.21966 0.22126 0.23587 0.24220 0.24867 0.24968 0.24999 0.25000 0.25002 0.25005 0.25029 0.25040 0.25107 0.25341 0.25402 0.25662 0.28417 0.29923 0.34450 0.35048 0.35149 0.35201 0.35296 0.36392 0.40652 0.42321 0.42582 0.45252 0.45875 0.45912 0.46443 0.46502 0.46527 0.47776 0.52357 0.52523 0.55851 0.56908 0.57681 0.59473 0.77050 0.81459 RFO step: Lambda=-6.08983881D-08. 1 2 0.00098080 0.00000080 0.00000081 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.53588 3.48360 3.51294 2.44057 2.43537 2.59696 2.57312 2.58413 2.59511 2.55187 2.61753 2.81396 2.57426 1.92396 1.92291 2.80432 2.67673 2.68437 2.65800 2.06536 2.66568 2.06680 2.66985 2.66612 2.06801 2.06571 2.90248 2.01056 2.01208 1.99151 2.16786 2.05439 2.06094 2.07791 2.08656 2.11872 2.08900 2.10124 2.09294 2.16746 2.05196 2.06376 2.06715 2.10087 2.11517 2.10091 2.06649 2.11578 2.07413 2.06991 2.13914 2.10075 2.09359 2.08884 2.06547 2.08495 2.13277 2.20510 2.01632 2.06148 2.17967 2.06490 2.03862 1.89899 1.90086 1.87945 1.89866 1.96892 1.91587 0.00023 3.14037 -0.00118 -3.11641 0.00084 -3.13930 -0.00115 3.14049 0.00090 3.11552 0.00035 -3.14129 3.14078 -0.00014 -0.00036 -3.14129 -3.14002 0.00162 0.00003 -3.14152 0.02290 -3.12006 -3.11883 0.02140 -3.14144 0.00037 0.00029 -3.14109 3.13989 -0.00113 -0.00184 3.14033 -3.13961 0.00128 0.00177 -3.14052 0.00186 -3.13978 -3.14033 0.00122 3.13962 -0.00140 -0.00128 3.14088 -0.00032 3.14069 3.14132 -0.00086 1.17623 -3.01125 -0.89079 -1.94129 0.15441 2.27488 -0.00001 0.00000 0.00001 -0.00006 -0.00006 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 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 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00017 0.00011 -0.00007 -0.00009 0.00003 0.00003 -0.00006 -0.00002 -0.00001 -0.00003 0.00025 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00006 -0.00013 0.00005 -0.00001 0.00008 -0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00005 -0.00009 0.00004 -0.00007 0.00007 0.00000 0.00004 0.00001 -0.00004 -0.00004 -0.00005 0.00010 -0.00004 0.00000 0.00004 -0.00003 -0.00005 0.00008 0.00009 0.00003 -0.00013 -0.00004 0.00004 0.00000 0.00006 0.00008 0.00004 0.00004 -0.00015 -0.00006 -0.00007 0.00035 -0.00029 0.00018 0.00031 -0.00012 -0.00022 -0.00041 0.00037 -0.00011 -0.00009 0.00010 0.00059 0.00059 0.00068 0.00069 0.00002 -0.00015 0.00011 -0.00006 0.00076 0.00116 0.00073 0.00113 -0.00002 0.00004 0.00001 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00001 -0.00005 -0.00001 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00008 0.00007 -0.00040 -0.00039 -0.00048 0.00002 0.00003 -0.00006 0.00004 0.00005 -0.00007 -0.00008 -0.00008 0.00004 -0.00006 -0.00004 -0.00003 0.00008 -0.00006 0.00009 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00004 0.00015 0.00001 0.00005 0.00003 -0.00004 0.00000 -0.00004 -0.00002 0.00006 0.00001 0.00002 -0.00004 -0.00009 0.00005 0.00003 0.00007 -0.00008 0.00001 -0.00002 0.00008 -0.00005 0.00000 0.00004 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00014 -0.00014 -0.00015 0.00008 0.00006 0.00003 -0.00005 0.00002 -0.00003 -0.00015 -0.00011 -0.00002 0.00018 0.00011 0.00000 -0.00002 -0.00023 0.00042 0.00008 0.00011 0.00004 -0.00011 0.00034 -0.00033 -0.00024 -0.00009 0.00133 0.00134 0.00123 0.00124 0.00020 0.00006 0.00006 -0.00008 -0.00032 -0.00034 -0.00032 -0.00034 0.00017 0.00006 0.00017 0.00006 -0.00006 -0.00003 -0.00006 -0.00004 -0.00014 -0.00014 -0.00003 -0.00003 -0.00007 -0.00001 -0.00010 -0.00004 0.00000 -0.00008 0.00001 -0.00007 0.00010 0.00018 0.00004 0.00012 0.00079 0.00080 0.00098 0.00140 0.00140 0.00158 0.00001 -0.00012 0.00003 -0.00015 -0.00017 0.00008 -0.00003 -0.00010 -0.00006 0.00007 -0.00008 0.00034 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00005 0.00001 0.00003 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00006 0.00004 0.00011 -0.00008 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00007 0.00000 -0.00001 0.00001 0.00002 0.00008 -0.00010 -0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00002 -0.00004 0.00009 -0.00005 -0.00006 0.00011 -0.00007 -0.00001 -0.00001 0.00002 0.00004 -0.00007 -0.00007 0.00002 0.00003 0.00005 -0.00008 0.00033 -0.00052 0.00060 0.00039 -0.00002 -0.00018 -0.00052 0.00070 -0.00044 -0.00033 0.00001 0.00192 0.00193 0.00192 0.00193 0.00022 -0.00009 0.00017 -0.00014 0.00044 0.00082 0.00041 0.00079 0.00015 0.00010 0.00018 0.00013 -0.00006 -0.00001 -0.00009 -0.00004 -0.00012 -0.00013 -0.00007 -0.00008 -0.00006 -0.00006 -0.00011 -0.00011 -0.00003 -0.00010 -0.00002 -0.00009 0.00011 0.00019 0.00012 0.00019 0.00039 0.00041 0.00049 0.00142 0.00143 0.00151 3.53589 3.48347 3.51297 2.44042 2.43520 2.59704 2.57309 2.58403 2.59506 2.55194 2.61745 2.81431 2.57429 1.92396 1.92291 2.80431 2.67676 2.68435 2.65796 2.06537 2.66571 2.06679 2.66981 2.66614 2.06801 2.06571 2.90246 2.01057 2.01213 1.99155 2.16797 2.05431 2.06090 2.07789 2.08655 2.11874 2.08901 2.10126 2.09291 2.16742 2.05193 2.06384 2.06715 2.10086 2.11518 2.10093 2.06657 2.11568 2.07409 2.06990 2.13919 2.10075 2.09357 2.08886 2.06543 2.08504 2.13271 2.20504 2.01643 2.06140 2.17965 2.06489 2.03864 1.89903 1.90080 1.87938 1.89868 1.96895 1.91592 0.00015 3.14070 -0.00170 -3.11581 0.00123 -3.13931 -0.00133 3.13998 0.00160 3.11508 0.00003 -3.14128 -3.14048 0.00179 0.00156 -3.13936 -3.13980 0.00153 0.00020 3.14153 0.02334 -3.11924 -3.11842 0.02219 -3.14128 0.00047 0.00047 -3.14096 3.13983 -0.00114 -0.00193 3.14029 -3.13973 0.00115 0.00170 -3.14060 0.00180 -3.13984 -3.14044 0.00111 3.13959 -0.00150 -0.00130 3.14079 -0.00020 3.14088 3.14144 -0.00067 1.17662 -3.01084 -0.89030 -1.93987 0.15585 2.27639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.006519 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.758561e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 18 20 20 20 9 9 12 18 12 19 18 19 15 19 25 26 12 13 14 15 21 16 22 17 17 23 24 20 1.8711 1.8434 1.859 1.2915 1.2887 1.3743 1.3616 1.3675 1.3733 1.3504 1.3851 1.4891 1.3622 1.0181 1.0176 1.484 1.4165 1.4205 1.4066 1.0929 1.4106 1.0937 1.4128 1.4108 1.0943 1.0931 1.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 12 12 18 4 4 5 19 19 25 12 12 13 6 6 7 11 11 15 11 11 16 9 9 13 14 14 17 15 15 16 6 6 8 7 7 8 1 1 1 2 2 3 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 18 19 19 5 15 15 25 26 26 13 14 14 7 11 11 15 21 21 16 22 22 13 17 17 17 23 23 16 24 24 8 20 20 8 10 10 2 3 18 3 18 18 115.1963 115.2835 114.1052 124.2091 117.7078 118.0831 119.0553 119.551 121.3937 119.6908 120.3925 119.9167 124.1864 117.5686 118.245 118.4389 120.371 121.1901 120.3735 118.4011 121.2254 118.839 118.5974 122.5637 120.3644 119.9538 119.6818 118.3428 119.4586 122.1986 126.3428 115.5267 118.1141 124.8858 118.3102 116.8041 108.8042 108.9115 107.6847 108.7852 112.8107 109.7714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 18 18 12 12 19 19 12 12 19 19 18 18 4 4 5 5 25 25 26 26 13 13 14 14 12 12 14 14 12 12 13 13 11 11 21 21 11 11 22 22 9 9 13 13 14 14 23 23 6 6 6 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 12 12 18 18 12 12 19 19 18 18 19 19 15 15 15 15 19 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 7 11 8 20 6 11 8 10 6 20 7 10 13 17 13 17 7 8 7 8 6 7 6 7 15 21 15 21 16 22 16 22 9 17 9 17 17 23 17 23 16 24 16 24 15 24 15 24 1 2 3 1 2 0.0129 179.9297 -0.0674 -178.557 0.0479 -179.8684 -0.0661 179.9371 0.0515 178.5062 0.0203 -179.9828 -180.0466 -0.0083 -0.0208 -179.9824 -179.9098 0.093 0.0014 180.0043 1.3121 -178.766 -178.6957 1.2261 -179.991 0.0211 0.0168 -179.9711 179.9022 -0.0647 -0.1057 179.9274 -179.8866 0.0734 0.1012 -179.9387 0.1064 -179.896 -179.9276 0.07 179.8871 -0.0805 -0.0731 179.9594 -0.0182 179.9484 179.9842 -0.0492 67.3931 -172.5322 -51.0382 -111.2276 8.8471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.49829999999986 AuxInfo=1/0/N:16,14,17,13,11,15,12,18,19,20,1,2,3,10,6,7,8,9,4,5/E:(11,12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2,19.1,20.1/rA:26ClClClO1O1N2N2N2NNC3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s4s5;;;s6s7s11;s11;s11;s9s13;s14;s15s16;s6s8;s7s8s10;s1s2s3s18;s13;s14;s16;s17;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882139 0.000000 2.926626 2.885672 0.000000 8.321343 10.061946 7.873080 0.000000 6.706010 8.309887 5.877578 2.195252 0.000000 3.125157 4.036272 3.115981 6.280956 4.909708 0.000000 5.104453 5.218289 5.098560 7.035691 6.222429 2.399499 0.000000 3.718738 2.911303 3.718292 8.526645 7.193046 2.399445 2.399551 0.000000 7.164522 8.819229 6.635684 1.254662 1.254774 5.077941 5.993980 7.339690 0.000000 5.934471 4.977731 5.934419 9.355067 8.433995 4.093092 2.345364 2.345109 8.297746 0.000000 5.242688 6.354626 5.231900 4.721580 4.122455 2.368881 2.368630 4.120477 3.714649 4.713735 0.000000 4.338549 5.031119 4.329920 6.010144 5.032250 1.339622 1.339574 2.673948 4.898766 3.533015 1.446529 0.000000 5.410389 6.768899 5.060957 3.570113 2.728275 2.809318 3.593897 4.966761 2.438278 5.897304 1.394953 2.460635 0.000000 6.320641 7.441703 6.584239 4.940899 4.941572 3.594137 2.810105 4.967344 4.209889 4.996494 1.394864 2.461124 2.416075 0.000000 6.597392 8.139687 6.311529 2.305932 2.306014 4.180916 4.744262 6.328993 1.420093 7.076912 2.416079 3.739251 1.394971 2.789796 0.000000 7.362247 8.707088 7.587718 4.121412 4.721733 4.743929 4.181794 6.329308 3.714306 6.345644 2.415991 3.739473 2.789931 1.394773 2.416179 0.000000 7.482624 9.013893 7.470920 2.727365 3.569894 4.978477 4.979141 6.910121 2.437780 7.268041 2.789645 4.236173 2.416089 2.415764 1.395022 1.394790 0.000000 2.724131 2.799146 2.719923 7.598940 6.119646 1.342717 2.681075 1.342760 6.381128 3.538191 3.564266 2.238067 4.125036 4.660330 5.508510 5.919895 6.273497 0.000000 4.759648 4.250293 4.756983 8.194166 7.149661 2.680925 1.342809 1.342710 7.085541 1.412168 3.564116 2.237999 4.659895 4.125871 5.920006 5.509350 6.274028 2.244114 0.000000 1.810652 1.808477 1.809859 8.279135 6.554503 2.413122 4.171972 2.413367 7.042721 4.758415 4.781993 3.607757 5.051133 5.968567 6.396763 7.143324 7.326238 1.490897 3.613076 0.000000 4.878691 6.189492 4.165555 3.917651 2.428243 2.530028 3.911901 4.778726 2.669884 6.063893 2.152964 2.675153 1.088075 3.400297 2.158726 3.877955 3.404000 3.765505 4.743904 4.446587 0.000000 6.563756 7.471646 7.024758 5.999326 6.012347 3.946808 2.568282 4.818424 5.296807 4.434939 2.173696 2.710970 3.413037 1.087372 3.876762 2.135949 3.388884 4.782454 3.804240 6.175922 4.313910 0.000000 8.252477 9.575729 8.615275 4.779809 5.682081 5.692124 4.845568 7.089538 4.589352 6.827830 3.400225 4.613029 3.876030 2.154065 3.400414 1.086101 2.154083 6.802264 6.158581 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74387 1.22397 0.97488 1.01077 1.09501 0.90692 1.80343 1.79983 1.78396 0.22693 0.22732 0.22905 0.93604 0.88893 0.68217 0.92135 0.87528 0.51599 0.74387 1.22397 0.97498 1.01032 1.09719 0.89575 1.78016 1.80387 1.80320 0.22946 0.22678 0.22704 0.63287 0.94294 0.93205 0.45402 0.92893 0.92670 0.74387 1.22397 0.97488 1.01080 1.09511 0.90684 1.80178 1.79197 1.79346 0.22712 0.22821 0.22796 0.91436 0.78613 0.80667 0.88436 0.71889 0.70664 1.13267 0.85888 0.98572 0.92136 0.90045 1.34844 1.07097 0.17666 0.43491 0.36685 1.13268 0.85887 0.98666 0.92103 1.27301 1.01975 1.02549 0.37856 0.25396 0.34044 1.15970 0.83022 0.89124 0.73063 0.98273 1.08445 0.89395 -0.04333 0.16251 0.27329 1.15968 0.83028 0.88916 0.72018 0.98200 1.09034 0.89552 -0.00751 0.20201 0.27429 1.15969 0.83028 0.89188 0.71513 1.15159 0.92398 0.88529 0.26659 -0.09520 0.26870 1.15952 0.83050 0.89758 0.58546 0.98165 1.00846 0.98294 0.08599 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2.3465 -8.1287 0.3393 8.4674 -144.8990 -126.7334 -133.4154 2.2706 -8.0626 1.5590 -9.8831 8.2825 1.6006 2.2706 -8.0626 1.5590 -129.5321 -218.3936 -19.2394 -20.8950 -170.7441 1.9349 -73.6908 -40.1494 -6.8246 10.4321 -8079.0173 -2507.4397 -558.1948 -281.9527 -195.4067 -524.1593 11.8192 -28.4506 -26.2428 -1661.9854 -1368.4401 -533.5136 40.5786 -118.3689 -144.3194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.49829999999986 AuxInfo=1/0/N:16,14,17,13,11,15,12,18,19,20,1,2,3,10,6,7,8,9,4,5/E:(11,12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2,19.1,20.1/rA:26ClClClO1O1N2N2N2NNC3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s4s5;;;s6s7s11;s11;s11;s9s13;s14;s15s16;s6s8;s7s8s10;s1s2s3s18;s13;s14;s16;s17;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020422 0.000000 3.035043 3.010163 0.000000 8.237765 10.168784 7.858790 0.000000 6.296301 8.287874 5.826469 2.280421 0.000000 3.200890 4.072884 3.072094 6.381896 4.903144 0.000000 5.115173 5.286008 5.189541 7.254561 6.439082 2.422884 0.000000 3.693971 2.939542 3.875913 8.714697 7.323037 2.420112 2.445477 0.000000 6.984958 8.879106 6.596075 1.291495 1.288741 5.134130 6.204103 7.499643 0.000000 5.860375 5.009232 6.101439 9.601636 8.680238 4.090324 2.348606 2.340098 8.532692 0.000000 5.353428 6.474246 5.217951 4.806859 4.191510 2.445089 2.448030 4.235230 3.786641 4.796087 0.000000 4.406499 5.122695 4.355460 6.132675 5.121105 1.374253 1.367463 2.751360 5.001265 3.565169 1.483983 0.000000 5.296239 6.821904 5.019231 3.647611 2.775843 2.821772 3.735448 5.077717 2.493254 6.047334 1.416466 2.508170 0.000000 6.649209 7.642086 6.577032 5.013206 5.024100 3.745403 2.849982 5.113185 4.283840 5.043859 1.420510 2.520521 2.455862 0.000000 6.555178 8.215806 6.261363 2.381956 2.384327 4.227954 4.873315 6.447674 1.489086 7.221117 2.425358 3.786887 1.406555 2.794768 0.000000 7.687403 8.911135 7.564214 4.177653 4.808207 4.901432 4.260545 6.489130 3.783152 6.429276 2.456434 3.815221 2.840237 1.410618 2.424701 0.000000 7.661241 9.179529 7.442661 2.767536 3.651914 5.111144 5.115304 7.077251 2.495485 7.414507 2.842070 4.326049 2.472582 2.447935 1.412826 1.410848 0.000000 2.757924 2.820058 2.783251 7.730843 6.152031 1.361635 2.724158 1.350392 6.472376 3.535889 3.669274 2.309950 4.182736 4.830158 5.588493 6.096283 6.429708 0.000000 4.761439 4.318210 4.931415 8.438758 7.381024 2.728178 1.373275 1.385138 7.316277 1.362241 3.681469 2.315153 4.823270 4.222279 6.076265 5.632633 6.443844 2.295653 0.000000 1.871105 1.843440 1.858965 8.344862 6.463142 2.452670 4.259351 2.477373 7.054227 4.816961 4.896765 3.703748 5.067710 6.180672 6.443761 7.352607 7.480651 1.535925 3.718494 0.000000 4.519665 6.183551 4.146235 3.996897 2.459781 2.470370 4.082892 4.883028 2.716071 6.252196 2.183197 2.726172 1.092943 3.449087 2.182928 3.933173 3.462344 3.776014 4.934575 4.369502 0.000000 6.972940 7.660633 6.983240 6.087564 6.089679 4.071619 2.475460 4.908901 5.377316 4.364051 2.166092 2.710215 3.435500 1.093701 3.888234 2.187605 3.445853 4.922714 3.796240 6.389502 4.338359 0.000000 8.679756 9.815205 8.593322 4.835752 5.777760 5.873604 4.903797 7.257198 4.664411 6.886995 3.447051 4.693255 3.934575 2.174620 3.420120 1.094342 2.171901 7.001468 6.265418 8.323034 5.027513 2.524041 0.000000 8.619258 10.230439 8.381045 2.415564 3.966812 6.170473 6.189742 8.169649 2.686813 8.469989 3.934717 5.418673 3.449380 3.451563 2.170268 2.197500 1.093129 7.501256 7.527378 8.506595 4.347102 4.370262 2.535359 0.000000 5.970573 4.698225 6.261152 10.481156 9.429272 4.662868 3.270428 2.505359 9.372315 1.018116 5.694166 4.371733 6.879113 6.034910 8.109262 7.428684 8.377307 3.840623 2.058976 4.886889 6.975504 5.380063 7.903627 9.442739 0.000000 6.706482 6.018072 6.935644 9.661563 8.971954 4.684108 2.536126 3.270241 8.679683 1.017560 4.893317 3.889071 6.245171 4.846950 7.288805 6.163551 7.285905 4.354568 2.063597 5.725999 6.614038 3.999719 6.469781 8.296327 1.775196 0.000000 0.3946553 0.1495423 0.1165078 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= 226 226 226 226 226 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 10440 NPrTT= 52438 LenC2= 8515 LenP2D= 26552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.24D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 224 224 224 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2187.27812597689 -2187.22191096209 0.056215014802 -2187.64060482371 -0.418693861618 -2187.63199258696 0.008612236752 -2187.67237783158 -0.040385244625 -2187.67966554667 -0.007287715088 -2187.68424979889 -0.004584252216 -2187.68540475796 -0.001154959070 -2187.68544237786 -0.000037619903 -2187.68544926221 -0.000006884349 -2187.68556467177 -0.000115409563 -2187.68556456001 0.000000111759 -2187.68556460914 -0.000000049128 -2187.68556478915 -0.000000180009 -2187.68556515040 -0.000000361246 -2187.68556516414 -0.000000013742 -2187.68556516466 -0.000000000523 -2187.68556516477 -0.000000000108 -2187.68556516477 0.000000000002 -2187.68556516 19 2.181754482990e+03 -8.935428627285e+03 2.681051520607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907463. IVT= 188994 IEndB= 188994 NGot= 4160749568 MDV= 3769498014 LenX= 3769498014 LenY= 3769441877 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.23197636e-01 -3.19807776e+00 1.33509858e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.010466320 0.004656949 0.025989349 0.021931997 -0.011321032 -0.004947734 -0.015066045 0.014113909 -0.019451680 -0.050200004 -0.008950142 0.007807838 0.029817219 0.037843388 -0.015606693 0.006586159 0.019969462 0.001637052 -0.005118234 -0.012989778 -0.000717807 0.014433189 0.015116157 0.001779794 -0.001769508 0.004971092 -0.001892852 -0.017661763 0.032357137 0.008581709 -0.008585683 0.000230211 0.000667036 -0.026786524 -0.005439613 0.001488291 0.004335970 0.015258799 -0.004962986 -0.004143784 -0.017238469 0.005353519 0.017302891 -0.024559635 0.006368428 -0.001471050 -0.003479605 0.001570327 -0.018760194 -0.009533116 0.004840692 0.015903580 0.000886395 -0.002114376 0.035932323 -0.070005072 -0.017224589 0.011710948 0.016246105 0.002307771 0.001194392 0.003853816 0.000373908 0.006929158 -0.001218624 -0.001245612 -0.002978132 -0.004012189 0.001952026 -0.004902588 0.005853429 -0.001489541 0.006250636 0.001747084 -0.000387439 -0.004418634 -0.004356658 -0.000676432 0.070005072 0.016122544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2187.71271767857 -2187.71274422461 -0.000026546040 -2187.71274436964 -0.000000145032 -2187.71274440020 -0.000000030559 -2187.71274447371 -0.000000073504 -2187.71274458300 -0.000000109294 -2187.71274458414 -0.000000001136 -2187.71274458423 -0.000000000094 -2187.71274458423 0.000000000005 -2187.71274458 9 2.180363013445e+03 -8.870603744496e+03 2.649733639200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907463. IVT= 188994 IEndB= 188994 NGot= 4160749568 MDV= 3769498014 LenX= 3769498014 LenY= 3769441877 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726555 -100.725523 -100.725399 -18.806392 -18.805968 -14.216768 -14.061275 -14.045034 -14.041332 -14.036862 -10.088440 -10.053821 -10.031231 -10.021649 -9.986579 -9.958136 -9.951932 -9.947872 -9.946911 -9.946203 -9.205296 -9.204114 -9.203939 -7.032245 -7.031014 -7.030744 -7.016956 -7.016420 -7.015852 -7.015674 -7.015356 -7.015349 -1.115817 -0.987888 -0.960604 -0.907337 -0.881497 -0.850307 -0.831948 -0.827750 -0.767011 -0.765608 -0.754998 -0.729369 -0.677207 -0.660267 -0.645497 -0.599526 -0.576924 -0.568404 -0.535243 -0.519158 -0.502835 -0.491578 -0.474478 -0.465146 -0.460239 -0.457296 -0.450727 -0.431441 -0.426712 -0.426509 -0.419900 -0.413311 -0.379279 -0.360748 -0.354207 -0.347897 -0.345442 -0.331502 -0.305841 -0.304474 -0.294107 -0.283196 -0.279023 -0.275315 -0.269972 -0.267278 -0.262750 -0.262080 -0.253268 -0.248425 -0.244373 -0.241519 -0.145041 -0.129900 -0.109943 -0.092186 -0.062510 -0.048386 -0.045859 -0.020816 0.035988 0.039507 0.049807 0.077175 0.085606 0.098630 0.110079 0.118928 0.125819 0.127722 0.138804 0.153227 0.161221 0.163258 0.181478 0.197541 0.211880 0.215047 0.219885 0.224012 0.241651 0.246679 0.252731 0.263923 0.282092 0.289055 0.296214 0.299258 0.302384 0.303710 0.309380 0.321156 0.326474 0.337999 0.342369 0.349935 0.355492 0.360459 0.362563 0.372641 0.377132 0.381208 0.382840 0.392626 0.417050 0.436213 0.449615 0.458437 0.463228 0.468732 0.484809 0.487040 0.515310 0.521405 0.534513 0.536485 0.541943 0.548068 0.563522 0.568060 0.580750 0.584357 0.595603 0.597664 0.622458 0.627146 0.637434 0.642701 0.653913 0.673584 0.681789 0.684298 0.697931 0.699398 0.713673 0.729175 0.733162 0.740443 0.745738 0.763921 0.773856 0.798888 0.821136 0.829930 0.836030 0.864347 0.888955 0.894944 0.916331 0.933612 0.943225 0.960228 0.963404 0.969890 1.016164 1.050351 1.060267 1.082695 1.098639 1.144558 1.146383 1.168725 1.264811 1.280146 1.324506 1.361688 1.375956 1.417968 1.447945 1.501577 1.543090 1.741849 5.847750 5.850869 5.874039 5.883050 5.884576 5.894444 5.896561 5.898679 5.907305 8.614137 8.686760 8.737325 22.271569 22.399109 22.412524 22.485354 22.512919 22.526162 22.583612 22.646395 22.675792 22.746594 31.336521 31.411258 31.460926 31.505533 31.548417 41.443106 41.549317 217.494288 217.564887 217.622893 137.016869 137.016924 137.016934 29.116676 29.116812 22.046802 22.045399 22.044756 22.044679 22.044098 15.960937 15.957050 15.955340 15.954691 15.953907 15.952930 15.954224 15.952661 15.954029 15.955326 21.398271 21.398415 21.398488 20.477881 20.478191 20.478414 20.498014 20.498752 20.498096 20.498156 20.498757 20.498612 2.499943 1.801240 2.820458 1.956138 2.027661 2.268447 2.073690 1.712004 3.091943 3.149886 1.871848 1.690983 2.044652 1.901231 1.906147 1.877717 1.709180 1.654652 2.052845 1.952120 1.770374 1.654695 1.704618 1.677863 1.835934 1.424071 2.053446 1.613021 1.901824 1.845932 1.845918 1.574352 1.147254 1.485914 1.414843 1.617059 1.854436 1.468331 2.318532 2.327070 2.363453 2.403026 2.494735 2.225467 1.414491 2.622121 1.491743 2.387532 1.796041 1.997175 2.467050 2.239310 2.360836 1.944710 1.932808 3.032638 1.677116 2.282717 2.430535 2.350046 1.453239 2.229776 2.723474 1.380690 1.970700 1.922915 1.455733 1.954912 1.966641 1.786292 1.779109 1.932990 1.611215 2.334002 2.457348 1.744159 1.259033 1.692931 1.834528 2.052126 1.561786 1.282947 1.795730 2.241665 1.843205 1.978997 1.365347 1.434004 1.954307 2.197735 1.586200 1.656018 1.914816 1.802243 1.574757 1.559883 1.794672 1.646173 2.769163 2.304433 2.168776 1.941236 1.577658 2.345255 2.370874 2.725147 1.661898 1.585580 2.412115 3.310372 2.115518 2.345701 2.710547 2.539617 2.759940 2.563413 2.731225 2.201211 2.996470 2.419028 2.273010 2.322077 3.016829 2.973284 2.853322 2.370740 2.593878 2.723085 2.692502 2.626229 2.528062 2.715408 2.687384 2.556007 2.461949 2.641505 2.715891 2.764754 2.914872 3.030653 2.957797 2.429580 2.674580 2.517186 2.625226 2.679629 2.676126 3.086729 2.804898 2.887070 2.960432 2.905584 3.512971 3.043050 3.032806 3.111236 3.078507 3.212640 3.164691 2.828096 2.995170 2.671089 2.808121 3.535826 2.855330 3.769619 3.883073 4.107578 3.037813 4.240475 4.834647 5.361511 16.521059 16.524107 16.537247 16.538466 16.513787 16.564799 16.537116 16.540214 16.546480 34.776606 34.778786 34.805678 57.408050 57.406240 57.403506 57.408940 57.383303 57.407392 57.401817 57.396374 57.396333 57.382790 80.066942 80.072464 80.075733 80.069349 80.069462 105.851717 105.838442 561.709609 561.785914 561.850532 2.180363013445D+03 PT3481.700S Fri May 5 18:13:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O O N N N N N C C C C C C C C C C H H H H H H 0.154285 0.165897 0.157001 -0.196919 -0.190465 0.034609 -0.035940 0.002058 0.026290 -0.587819 0.345967 0.003275 -0.491085 -0.364557 0.375314 -0.188788 -0.375516 0.323659 -0.034041 -0.943491 0.323535 0.273308 0.247558 0.293295 0.344169 0.338400 0.00000 -14.21677 -14.06127 -14.04503 -14.04133 -14.03686 -10.08844 -10.05382 -10.03123 -10.02165 -9.98658 -9.95814 -9.95193 -9.94787 -9.94691 -9.94620 -9.20530 -9.20411 -9.20394 -7.03225 -7.03101 -7.03074 -7.01696 -7.01642 -7.01585 -7.01567 -7.01536 -7.01535 -1.11582 -0.98789 -0.96060 -0.90734 -0.88150 -0.85031 -0.83195 -0.82775 -0.76701 -0.76561 -0.75500 -0.72937 -0.67721 -0.66027 -0.64550 -0.59953 -0.57692 -0.56840 -0.53524 -0.51916 -0.50284 -0.49158 -0.47448 -0.46515 -0.46024 -0.45730 -0.45073 -0.43144 -0.42671 -0.42651 -0.41990 -0.41331 -0.37928 -0.36075 -0.35421 -0.34790 -0.34544 -0.33150 -0.30584 -0.30447 -0.29411 -0.28320 -0.27902 -0.27531 -0.26997 -0.26728 -0.26275 -0.26208 -0.25327 -0.24843 -0.24437 -0.24152 -0.14504 -0.12990 -0.10994 -0.09219 -0.06251 -0.04839 -0.04586 -0.02082 0.03599 0.03951 0.04981 0.07717 0.08561 0.09863 0.11008 0.11893 0.12582 0.12772 0.13880 0.15323 0.16122 0.16326 0.18148 0.19754 0.21188 0.21505 0.21988 0.22401 0.24165 0.24668 0.25273 0.26392 0.28209 0.28905 0.29621 0.29926 0.30238 0.30371 0.30938 0.32116 0.32647 0.33800 0.34237 0.34994 0.35549 0.36046 0.36256 0.37264 0.37713 0.38121 0.38284 0.39263 0.41705 0.43621 0.44961 0.45844 0.46323 0.46873 0.48481 0.48704 0.51531 0.52141 0.53451 0.53648 0.54194 0.54807 0.56352 0.56806 0.58075 0.58436 0.59560 0.59766 0.62246 0.62715 0.63743 0.64270 0.65391 0.67358 0.68179 0.68430 0.69793 0.69940 0.71367 0.72918 0.73316 0.74044 0.74574 0.76392 0.77386 0.79889 0.82114 0.82993 0.83603 0.86435 0.88895 0.89494 0.91633 0.93361 0.94323 0.96023 0.96340 0.96989 1.01616 1.05035 1.06027 1.08269 1.09864 1.14456 1.14638 1.16872 1.26481 1.28015 1.32451 1.36169 1.37596 1.41797 1.44795 1.50158 1.54309 1.74185 5.84775 5.85087 5.87404 5.88305 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-0.01044 0.04288 0.00839 -0.00642 -0.04770 -0.04399 0.03635 0.03931 -0.01734 0.00301 -0.00755 0.00090 -0.00134 0.00742 -0.00982 0.00163 -0.00764 -0.00732 -0.02672 0.00976 -0.00235 0.00005 0.00157 -0.00152 -0.00886 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74388 1.22395 0.97501 1.01099 1.09649 0.91267 1.80302 1.79906 1.78426 0.22714 0.22768 0.22922 0.92871 0.87558 0.68307 0.93184 0.87788 0.56486 0.74387 1.22396 0.97505 1.01052 1.09919 0.90206 1.78051 1.80371 1.80232 0.22949 0.22688 0.22717 0.63588 0.93975 0.92007 0.49410 0.93538 0.91717 0.74388 1.22395 0.97499 1.01095 1.09742 0.91003 1.79963 1.79524 1.79151 0.22747 0.22799 0.22833 0.88480 0.82697 0.77915 0.85980 0.79897 0.69826 1.13276 0.85882 0.99161 0.93068 0.87529 1.37268 1.03706 0.18422 0.45109 0.37004 1.13277 0.85881 0.99310 0.92987 1.23684 1.01365 1.03292 0.37355 0.25491 0.36487 1.15973 0.83023 0.88720 0.75090 0.97403 1.08532 0.87773 -0.02500 0.18124 0.28756 1.15970 0.83032 0.88348 0.74254 0.95671 1.09484 0.89253 -0.00150 0.22204 0.30385 1.15975 0.83028 0.89047 0.73854 1.14181 0.90858 0.88277 0.27982 -0.08975 0.29197 1.15967 0.83046 0.89509 0.64864 0.95853 0.98886 0.95937 0.08220 0.14452 0.31044 1.15907 0.83132 0.82655 0.72196 0.99949 0.97413 1.18099 0.19003 0.17617 0.50541 1.17434 0.81380 0.75371 0.48724 0.89551 0.92867 0.78794 -0.09893 -0.28973 0.22650 1.17446 0.81391 0.78411 0.35255 0.93872 0.85596 0.74275 -0.06179 0.17454 0.20121 1.17437 0.81387 0.75506 0.61214 0.92023 0.97542 0.71733 0.09207 0.21160 0.18719 1.17442 0.81395 0.75842 0.57541 0.93375 0.94922 0.71533 0.06069 0.16180 0.20991 1.17439 0.81389 0.76574 0.37850 0.91303 0.81859 0.84178 -0.18745 -0.12277 0.22888 1.17440 0.81411 0.75476 0.53611 0.92103 0.93796 0.75214 -0.02845 0.08758 0.23975 1.17441 0.81401 0.75875 0.56999 0.97086 0.90742 0.72678 0.16147 0.06974 0.20787 1.17442 0.81414 0.77982 0.26544 0.88273 0.88806 0.76900 0.09619 -0.17048 0.21434 1.17443 0.81424 0.78631 0.22520 0.88360 0.87461 0.77367 0.20473 0.09699 0.17680 1.17481 0.81362 0.69620 1.16989 0.78158 0.85623 0.75443 0.18262 0.17811 0.16776 0.49941 0.16573 0.50986 0.20835 0.51357 0.24305 0.50585 0.20260 0.48394 0.16261 0.48553 0.16929 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O O N N N N N C C C C C C C C C C H H H H H H 0.104675 0.132923 0.120654 -0.204243 -0.191286 -0.008929 -0.084493 -0.034226 0.022221 -0.565125 0.320955 0.023580 -0.459289 -0.352896 0.375423 -0.189382 -0.361288 0.286346 -0.010578 -0.775265 0.334858 0.281796 0.243380 0.291553 0.353454 0.345181 0.00000 9.66018015e-01 -3.43494190e+00 -4.22095395e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4554 -8.7308 -0.1073 9.0701 -141.1057 -125.7142 -135.1443 0.5235 -0.4574 -0.2375 -7.1176 8.2739 -1.1562 0.5235 -0.4574 -0.2375 -123.1201 -247.0878 12.5078 -10.9034 -188.9688 -1.1335 -74.3261 -33.7842 1.0548 7.9517 -8105.8150 -2701.4531 -482.8625 -290.8363 177.6641 -529.7179 31.0113 198.0122 35.7330 -1687.9148 -1398.9930 -577.5369 2.9718 51.6412 -145.0018 0 -2187.7127446 6.835E-9 2.838E-5 -5.2917955,6.151438,-0.8596425,0.3892084,-0.3400684,-0.1766094 C01 [X(C10H6Cl3N5O2)] 0.966018 -3.4349419 -0.0422095 @ 0.000001201 -0.000004224 0.000003164 -0.000004016 0.000005305 0.000011702 -0.000002999 0.000014951 0.000001674 0.000063405 -0.000004761 0.000016276 -0.000028152 -0.000052609 -0.000003403 0.000049077 -0.000022634 0.000007044 0.000026156 0.000014294 -0.000028601 -0.000011379 -0.000062368 0.000045309 -0.000049056 0.000084478 0.000002321 -0.000000837 -0.000010219 -0.000001519 0.000006326 -0.000002376 -0.000018661 -0.000017368 -0.000022720 0.000090802 -0.000022373 -0.000015866 0.000014736 0.000025879 0.000001478 -0.000016099 0.000009347 -0.000021622 0.000005228 -0.000009056 -0.000008563 -0.000000877 -0.000002540 0.000029770 -0.000019029 -0.000033164 0.000069652 -0.000097171 0.000007119 0.000033818 -0.000032766 0.000007452 -0.000014430 0.000042973 0.000003604 0.000000339 -0.000000358 -0.000011427 -0.000002029 -0.000002991 -0.000000459 -0.000002954 -0.000011124 0.000000858 -0.000020374 0.000001528 -0.000002224 0.000010826 -0.000000806 -0.000005374 0.000002838 -0.000009350 328.49829999999986 AuxInfo=1/0/N:16,14,17,13,11,15,12,18,19,20,1,2,3,10,6,7,8,9,4,5/E:(11,12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2,19.1,20.1/rA:26ClClClO1O1N2N2N2NNC3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s4s5;;;s6s7s11;s11;s11;s9s13;s14;s15s16;s6s8;s7s8s10;s1s2s3s18;s13;s14;s16;s17;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000035244 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H6Cl3N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.49829999999986 0 1 AuxInfo=1/0/N:16,14,17,13,11,15,12,18,19,20,1,2,3,10,6,7,8,9,4,5/E:(11,12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2,19.1,20.1/rA:26ClClClO1O1N2N2N2NNC3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s4s5;;;s6s7s11;s11;s11;s9s13;s14;s15s16;s6s8;s7s8s10;s1s2s3s18;s13;s14;s16;s17;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6413.inp" -scrdir="/scratch/" chk=000035244-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035244 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 35 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000049 0.046371 0.014001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.183344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1852.7943194848 236 540 236 84 84 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.49829999999986 AuxInfo=1/0/N:16,14,17,13,11,15,12,18,19,20,1,2,3,10,6,7,8,9,4,5/E:(11,12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2,19.1,20.1/rA:26ClClClO1O1N2N2N2NNC3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s4s5;;;s6s7s11;s11;s11;s9s13;s14;s15s16;s6s8;s7s8s10;s1s2s3s18;s13;s14;s16;s17;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020422 0.000000 3.035043 3.010163 0.000000 8.237765 10.168785 7.858790 0.000000 6.296300 8.287874 5.826469 2.280421 0.000000 3.200890 4.072884 3.072094 6.381896 4.903144 0.000000 5.115173 5.286008 5.189540 7.254562 6.439081 2.422884 0.000000 3.693970 2.939542 3.875912 8.714698 7.323037 2.420112 2.445477 0.000000 6.984958 8.879107 6.596075 1.291495 1.288742 5.134131 6.204104 7.499644 0.000000 5.860375 5.009232 6.101439 9.601637 8.680237 4.090325 2.348607 2.340098 8.532692 0.000000 5.353428 6.474247 5.217951 4.806860 4.191511 2.445089 2.448030 4.235230 3.786642 4.796086 0.000000 4.406499 5.122695 4.355460 6.132675 5.121105 1.374253 1.367462 2.751360 5.001266 3.565168 1.483983 0.000000 5.296239 6.821904 5.019231 3.647611 2.775843 2.821772 3.735448 5.077717 2.493254 6.047334 1.416467 2.508171 0.000000 6.649210 7.642086 6.577033 5.013206 5.024101 3.745404 2.849982 5.113186 4.283841 5.043860 1.420510 2.520521 2.455862 0.000000 6.555178 8.215807 6.261363 2.381956 2.384327 4.227955 4.873315 6.447674 1.489085 7.221118 2.425359 3.786888 1.406555 2.794769 0.000000 7.687403 8.911135 7.564214 4.177654 4.808208 4.901432 4.260545 6.489130 3.783153 6.429276 2.456434 3.815221 2.840237 1.410618 2.424702 0.000000 7.661242 9.179529 7.442661 2.767536 3.651914 5.111145 5.115304 7.077252 2.495485 7.414507 2.842070 4.326050 2.472582 2.447935 1.412826 1.410849 0.000000 2.757924 2.820059 2.783251 7.730843 6.152031 1.361635 2.724158 1.350392 6.472376 3.535889 3.669274 2.309949 4.182736 4.830158 5.588493 6.096283 6.429708 0.000000 4.761439 4.318210 4.931414 8.438758 7.381024 2.728178 1.373275 1.385138 7.316277 1.362241 3.681468 2.315153 4.823270 4.222279 6.076266 5.632633 6.443844 2.295653 0.000000 1.871105 1.843441 1.858965 8.344861 6.463142 2.452670 4.259351 2.477373 7.054227 4.816961 4.896765 3.703747 5.067711 6.180673 6.443761 7.352606 7.480651 1.535925 3.718495 0.000000 4.519666 6.183551 4.146235 3.996898 2.459781 2.470369 4.082891 4.883028 2.716072 6.252196 2.183197 2.726172 1.092943 3.449087 2.182928 3.933173 3.462344 3.776013 4.934574 4.369501 0.000000 6.972940 7.660634 6.983239 6.087564 6.089679 4.071620 2.475461 4.908902 5.377316 4.364051 2.166091 2.710215 3.435500 1.093701 3.888234 2.187604 3.445853 4.922714 3.796240 6.389502 4.338358 0.000000 8.679756 9.815206 8.593322 4.835752 5.777760 5.873605 4.903797 7.257198 4.664411 6.886995 3.447051 4.693255 3.934574 2.174620 3.420120 1.094342 2.171901 7.001467 6.265418 8.323034 5.027512 2.524041 0.000000 8.619258 10.230439 8.381045 2.415564 3.966812 6.170473 6.189742 8.169649 2.686813 8.469989 3.934717 5.418673 3.449379 3.451563 2.170267 2.197500 1.093128 7.501256 7.527378 8.506594 4.347102 4.370261 2.535359 0.000000 5.970573 4.698225 6.261152 10.481156 9.429271 4.662868 3.270428 2.505359 9.372315 1.018116 5.694166 4.371733 6.879113 6.034910 8.109262 7.428683 8.377308 3.840623 2.058976 4.886889 6.975504 5.380063 7.903627 9.442739 0.000000 6.706482 6.018072 6.935643 9.661564 8.971954 4.684108 2.536127 3.270241 8.679683 1.017560 4.893317 3.889070 6.245171 4.846950 7.288806 6.163551 7.285905 4.354568 2.063597 5.725999 6.614037 3.999720 6.469781 8.296327 1.775196 0.000000 C10H6Cl3N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.49829999999986 AuxInfo=1/0/N:16,14,17,13,11,15,12,18,19,20,1,2,3,10,6,7,8,9,4,5/E:(11,12,13)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2,19.1,20.1/rA:26ClClClO1O1N2N2N2NNC3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s4s5;;;s6s7s11;s11;s11;s9s13;s14;s15s16;s6s8;s7s8s10;s1s2s3s18;s13;s14;s16;s17;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3946553 0.1495423 0.1165078 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= 10440 NPrTT= 52438 LenC2= 8515 LenP2D= 26552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.24D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2187.29112047942 -2186.69821675845 0.592903720972 -2185.82792499119 0.870291767255 -2187.40133062448 -1.573405633287 -2187.64787390163 -0.246543277156 -2187.63264305812 0.015230843512 -2187.55073377500 0.081909283118 -2187.70595072633 -0.155216951322 -2187.71180517474 -0.005854448418 -2187.71237288541 -0.000567710671 -2187.71245320266 -0.000080317247 -2187.71245945093 -0.000006248271 -2187.71246348675 -0.000004035817 -2187.71276882217 -0.000305335422 -2187.71276796469 0.000000857484 -2187.71276910140 -0.000001136713 -2187.71276879714 0.000000304260 -2187.71276936912 -0.000000571974 -2187.71276947922 -0.000000110101 -2187.71276948031 -0.000000001090 -2187.71276948042 -0.000000000119 -2187.71276948042 0.000000000003 -2187.71276948042 -0.000000000002 -2187.71276948 23 2.180363157011e+03 -8.870604148232e+03 2.649733902255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907371. IVT= 188902 IEndB= 188902 NGot= 402653184 MDV= 11401722 LenX= 11401722 LenY= 11345585 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= 27966 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397726600. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.58D-14 1.23D-09 XBig12= 7.15D+02 1.26D+01. AX will form 78 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 1 Test12= 1.58D-14 1.23D-09 XBig12= 8.95D+02 1.01D+01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 2 Test12= 1.58D-14 1.23D-09 XBig12= 2.67D+00 2.22D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 3 Test12= 1.58D-14 1.23D-09 XBig12= 4.39D-03 6.07D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 73 vectors produced by pass 4 Test12= 1.58D-14 1.23D-09 XBig12= 1.70D-06 1.25D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 28 vectors produced by pass 5 Test12= 1.58D-14 1.23D-09 XBig12= 4.14D-10 2.35D-06. 3 vectors produced by pass 6 Test12= 1.58D-14 1.23D-09 XBig12= 1.06D-13 4.17D-08. 1 vectors produced by pass 7 Test12= 1.58D-14 1.23D-09 XBig12= 2.72D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.132 -22.181 214.791 1.438 0.696 95.695 544.414 -39.029 468.026 5.075 2.997 171.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786.900S Fri May 5 18:22:16 2017 -100.72656 -100.72552 -100.72540 -18.80640 -18.80597 -14.21677 -14.06128 -14.04503 -14.04132 -14.03685 -10.08844 -10.05382 -10.03122 -10.02164 -9.98658 -9.95813 -9.95193 -9.94787 -9.94691 -9.94620 -9.20530 -9.20411 -9.20394 -7.03225 -7.03101 -7.03074 -7.01696 -7.01643 -7.01585 -7.01567 -7.01535 -7.01535 -1.11582 -0.98789 -0.96060 -0.90733 -0.88149 -0.85031 -0.83195 -0.82775 -0.76701 -0.76561 -0.75500 -0.72937 -0.67720 -0.66027 -0.64549 -0.59952 -0.57692 -0.56840 -0.53524 -0.51916 -0.50284 -0.49158 -0.47448 -0.46515 -0.46024 -0.45729 -0.45073 -0.43144 -0.42671 -0.42651 -0.41990 -0.41331 -0.37927 -0.36075 -0.35420 -0.34789 -0.34544 -0.33150 -0.30584 -0.30447 -0.29411 -0.28320 -0.27902 -0.27532 -0.26997 -0.26727 -0.26275 -0.26208 -0.25327 -0.24842 -0.24437 -0.24152 -0.14504 -0.12990 -0.10994 -0.09219 -0.06251 -0.04839 -0.04586 -0.02082 0.03599 0.03951 0.04981 0.07718 0.08561 0.09863 0.11008 0.11894 0.12582 0.12772 0.13881 0.15324 0.16122 0.16327 0.18148 0.19757 0.21188 0.21505 0.21991 0.22403 0.24166 0.24670 0.25273 0.26392 0.28210 0.28906 0.29622 0.29927 0.30239 0.30371 0.30938 0.32116 0.32650 0.33800 0.34237 0.34992 0.35557 0.36047 0.36256 0.37263 0.37713 0.38119 0.38284 0.39267 0.41707 0.43622 0.44962 0.45845 0.46321 0.46873 0.48481 0.48705 0.51532 0.52141 0.53452 0.53647 0.54196 0.54807 0.56352 0.56807 0.58075 0.58435 0.59560 0.59767 0.62246 0.62716 0.63743 0.64270 0.65390 0.67358 0.68180 0.68431 0.69793 0.69941 0.71366 0.72917 0.73316 0.74045 0.74575 0.76392 0.77387 0.79886 0.82112 0.82994 0.83601 0.86436 0.88896 0.89494 0.91632 0.93362 0.94323 0.96022 0.96340 0.96987 1.01614 1.05034 1.06026 1.08270 1.09864 1.14455 1.14637 1.16873 1.26481 1.28016 1.32452 1.36167 1.37595 1.41798 1.44795 1.50158 1.54309 1.74184 5.84776 5.85088 5.87406 5.88301 5.88457 5.89442 5.89656 5.89870 5.90733 8.61414 8.68676 8.73734 22.27157 22.39911 22.41253 22.48536 22.51292 22.52616 22.58362 22.64640 22.67580 22.74660 31.33652 31.41126 31.46093 31.50554 31.54843 41.44310 41.54932 217.49429 217.56489 217.62289 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O O N N N N N C C C C C C C C C C H H H H H H 0.104695 0.132869 0.120682 -0.204251 -0.191267 -0.008902 -0.084549 -0.034224 0.022238 -0.565173 0.321135 0.023609 -0.459374 -0.352954 0.375282 -0.189417 -0.361209 0.286416 -0.010535 -0.775261 0.334836 0.281782 0.243381 0.291536 0.353458 0.345195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl O O N N N N N C C C C C C C C C C 0.104695 0.132869 0.120682 -0.204251 -0.191267 -0.008902 -0.084549 -0.034224 0.022238 0.133481 0.321135 0.023609 -0.124538 -0.071172 0.375282 0.053965 -0.069673 0.286416 -0.010535 -0.775261 0.00000 -5.41851524e-01 3.52699435e+00 -2.20344799e-02 2.71131731e+02 -2.21805804e+01 2.14790584e+02 1.43820155e+00 6.96027529e-01 9.56945482e+01 -4.5975 -0.0015 0.0012 0.0016 3.5061 5.7247 14.7103 26.0115 47.9727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3310 25.9956 47.9720 53.5445 69.1956 104.3667 129.8192 168.2213 179.3218 190.1608 204.7379 212.7891 223.5467 231.3215 269.5120 293.8685 327.4438 355.5612 389.6371 396.0157 426.2243 483.2100 501.4674 548.0454 557.5150 570.0099 572.1476 623.9836 639.0227 664.4085 666.2416 698.9904 721.3504 738.4490 755.1143 764.2273 806.1340 824.4849 843.8428 904.2338 917.4951 970.1649 983.6309 989.2941 1003.8318 1015.5207 1038.7922 1078.9162 1084.1720 1151.2456 1171.0702 1215.0969 1224.2933 1270.7890 1309.4396 1360.9943 1379.5795 1398.6341 1428.1874 1455.8924 1458.9606 1489.7002 1525.8851 1586.7397 1614.5003 1623.9000 3154.5490 3175.2870 3185.9540 3188.4152 3544.2038 3700.9632 24.2981 6.8248 12.1183 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