Gaussian 09 GINC-KIMIK2019 CBGUSER 000245021 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.41316099999995 0 1 AuxInfo=1/0/N:10,11,12,14,8,9,13,1,2,3,7,6,5,4/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClClP4OO1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s1s8;s2s9;s5;s3s13;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21874.inp" -scrdir="/scratch/" chk=000245021.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245021 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 35 35 35 31 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 2 3 4 4 4 4 5 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 11 12 14 5 6 7 10 13 8 9 11 15 16 12 17 18 19 20 21 22 23 24 25 14 26 27 28 29 1.7895 1.7917 1.7874 1.664 1.4821 1.7597 1.8586 1.4463 1.4884 1.4892 1.534 1.1172 1.1201 1.5343 1.1138 1.1164 1.0998 1.0995 1.0942 1.1047 1.114 1.1064 1.1044 1.5249 1.1069 1.1101 1.1148 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 5 6 6 7 4 4 4 8 7 7 7 11 11 15 7 7 7 12 12 17 4 4 4 19 19 20 1 1 1 8 8 22 2 2 2 9 9 24 5 5 5 14 14 26 3 3 3 13 13 28 4 4 4 4 4 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 7 10 7 10 10 13 8 9 9 11 15 16 15 16 16 12 17 18 17 18 18 19 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 109.0819 103.3919 105.5693 115.8683 117.2488 104.3653 119.028 113.4656 116.3408 114.4914 114.8423 108.2585 108.5494 109.8624 109.9756 104.8637 106.7618 113.4055 112.3425 109.8542 109.6202 104.8562 110.3884 111.0423 113.1309 106.1094 108.0327 107.8356 107.6953 107.8735 107.8352 112.8693 113.0631 107.2843 108.0774 108.1568 108.0456 111.9922 112.4323 107.9849 104.1695 113.3602 105.3661 112.8464 111.262 109.5216 110.7308 108.0379 107.578 110.0033 112.399 107.9397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 7 10 5 5 6 6 10 10 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 9 9 9 4 4 4 8 8 8 7 7 7 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 5 5 5 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 14 26 27 11 15 16 11 15 16 12 17 18 12 17 18 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 3 28 29 3 28 29 3 28 29 -176.187 -52.3428 56.9921 -63.6503 160.3595 55.6197 -80.3706 -173.8801 50.1297 43.0129 160.4098 -78.1776 -78.6708 38.7261 160.1387 151.6487 -90.9544 30.4582 139.04 15.9984 -103.7496 -65.3042 171.5347 58.2297 71.5227 -51.6384 -164.9434 -123.4466 -2.3239 116.359 101.0074 -137.8699 -19.187 -173.5744 -54.6135 67.3959 -51.2756 67.6854 -170.3053 63.6547 -177.3843 -55.375 177.1175 -63.8471 57.955 53.7616 172.797 -65.4009 -60.9546 58.0809 179.8829 -114.8372 4.5113 124.8146 8.5392 127.8877 -111.809 132.1147 -108.5368 11.7665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 8515 NPrTT= 39675 LenC2= 7520 LenP2D= 22928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.95D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00250 0.00318 0.00319 0.00349 0.00498 0.00558 0.00628 0.01059 0.01707 0.04143 0.04672 0.05030 0.05378 0.05412 0.05452 0.05487 0.05542 0.05713 0.05761 0.05822 0.05979 0.06087 0.06114 0.06860 0.08799 0.09154 0.09279 0.10919 0.12294 0.12609 0.12731 0.13482 0.14938 0.15454 0.15877 0.15900 0.16006 0.16034 0.16071 0.16172 0.16316 0.16921 0.20524 0.20821 0.21413 0.22161 0.22315 0.22417 0.22640 0.23017 0.23466 0.23869 0.25092 0.26588 0.26835 0.27504 0.29007 0.29253 0.29572 0.30814 0.31788 0.31895 0.32015 0.32180 0.32283 0.32363 0.32690 0.32984 0.33029 0.33151 0.33204 0.33265 0.33694 0.33719 0.33915 0.34403 0.35754 0.39107 0.41735 0.67367 RFO step: Lambda=-1.01513996D-07. 1 2 3 0.00169924 0.00000259 0.00000000 0.00000142 0.00000031 0.00000031 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 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.57230 3.57208 3.56472 3.33038 3.01005 3.32471 3.52370 2.77309 2.81745 2.79464 2.91057 2.08818 2.08669 2.90688 2.08583 2.09072 2.08197 2.08062 2.08152 2.08032 2.07676 2.07873 2.08013 2.87381 2.09540 2.10068 2.07715 2.08100 1.87781 1.81786 1.83646 2.02793 2.02264 1.86105 2.12281 2.02517 2.16693 2.04580 1.94445 1.89581 1.90927 1.92439 1.91997 1.86819 1.92723 1.94357 1.91669 1.90976 1.90803 1.85709 1.85735 1.92503 1.95149 1.89703 1.90850 1.92259 1.89657 1.84151 1.86249 1.96734 1.95038 1.93866 1.90761 1.85025 1.84606 1.96153 1.96188 1.92930 1.88807 1.94456 1.90398 1.93029 1.89047 1.90551 1.94510 1.84734 1.84273 1.94049 1.94338 1.94038 -3.02796 -0.86580 1.08888 -1.24780 2.22244 0.81388 -1.99906 3.09854 0.28559 1.01821 3.07286 -1.06465 -1.05347 1.00118 -3.13633 2.94208 -1.28645 0.85923 2.64547 0.52016 -1.58480 -1.37490 2.78524 0.75167 1.46164 -0.66140 -2.69497 -1.91805 0.20732 2.25976 1.55574 -2.60208 -0.54964 -3.01986 -0.98514 1.21276 -0.91351 1.12122 -2.96407 1.14296 -3.10550 -0.90760 -3.09573 -1.04659 1.14330 1.04224 3.09138 -1.00191 -0.98518 1.06395 -3.02934 -1.31639 0.74009 2.91422 0.81768 2.87416 -1.23489 2.90524 -1.32147 0.85266 0.00001 0.00001 -0.00001 -0.00011 0.00015 -0.00005 0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00026 -0.00024 0.00031 0.00009 0.00007 -0.00022 -0.00009 0.00013 0.00000 0.00005 0.00003 -0.00004 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00001 0.00012 -0.00021 0.00007 0.00036 -0.00031 -0.00005 0.00013 0.00001 -0.00047 -0.00008 0.00004 -0.00002 0.00003 0.00005 0.00001 -0.00010 -0.00036 0.00032 -0.00013 0.00030 -0.00004 -0.00009 0.00004 -0.00016 -0.00006 0.00008 0.00000 0.00010 0.00005 -0.00007 -0.00001 -0.00001 -0.00005 0.00009 0.00018 0.00008 -0.00006 -0.00024 0.00004 0.00002 0.00007 -0.00005 0.00014 0.00006 -0.00014 -0.00008 0.00015 -0.00010 0.00023 -0.00019 -0.00006 0.00000 0.00101 0.00138 0.00127 -0.00060 0.00131 -0.00040 0.00151 -0.00058 0.00133 -0.00193 -0.00190 -0.00193 -0.00196 -0.00192 -0.00195 -0.00216 -0.00212 -0.00215 -0.00092 -0.00100 -0.00097 0.00059 0.00052 0.00064 -0.00126 -0.00133 -0.00121 0.00024 0.00060 0.00060 0.00216 0.00251 0.00252 -0.00012 -0.00018 -0.00011 -0.00010 -0.00016 -0.00008 -0.00018 -0.00024 -0.00017 0.00013 0.00021 0.00007 -0.00024 -0.00016 -0.00030 -0.00027 -0.00020 -0.00034 0.00046 0.00031 0.00011 0.00049 0.00033 0.00014 0.00033 0.00017 -0.00002 0.00006 0.00006 0.00008 -0.00013 0.00004 -0.00014 -0.00002 -0.00002 0.00005 0.00002 0.00000 0.00000 -0.00003 -0.00010 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00031 -0.00019 -0.00016 0.00003 0.00003 0.00015 0.00012 0.00003 -0.00003 0.00005 0.00000 -0.00009 0.00009 -0.00003 -0.00002 -0.00010 -0.00018 0.00014 -0.00006 0.00014 0.00006 -0.00003 -0.00008 0.00008 0.00003 -0.00001 0.00002 -0.00006 -0.00006 -0.00002 0.00008 0.00002 0.00002 -0.00009 0.00003 -0.00005 -0.00003 0.00012 0.00002 0.00007 0.00011 -0.00012 0.00009 -0.00006 -0.00009 0.00000 0.00001 -0.00006 0.00004 0.00000 0.00001 0.00101 0.00100 0.00108 -0.00073 -0.00115 -0.00060 -0.00102 -0.00066 -0.00109 -0.00057 -0.00060 -0.00058 -0.00047 -0.00050 -0.00048 -0.00030 -0.00033 -0.00030 -0.00067 -0.00089 -0.00077 0.00012 -0.00002 0.00006 0.00053 0.00039 0.00046 0.00082 0.00056 0.00061 0.00037 0.00010 0.00016 -0.00002 -0.00008 0.00003 0.00007 0.00001 0.00012 0.00008 0.00002 0.00013 -0.00054 -0.00058 -0.00048 -0.00020 -0.00024 -0.00015 -0.00033 -0.00037 -0.00027 0.00017 0.00020 0.00024 0.00040 0.00043 0.00048 0.00031 0.00034 0.00038 0.00002 0.00002 -0.00018 -0.00037 0.00035 -0.00005 0.00005 -0.00024 -0.00004 0.00015 0.00000 0.00004 0.00000 -0.00014 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00003 -0.00001 0.00013 0.00010 -0.00011 0.00020 -0.00028 -0.00002 0.00028 0.00013 -0.00044 -0.00011 0.00009 -0.00002 -0.00006 0.00014 -0.00002 -0.00012 -0.00046 0.00014 0.00002 0.00024 0.00010 -0.00003 0.00000 -0.00024 0.00003 0.00011 -0.00001 0.00011 -0.00001 -0.00013 -0.00003 0.00008 -0.00003 0.00011 0.00009 0.00012 -0.00012 -0.00027 0.00016 0.00004 0.00014 0.00006 0.00002 0.00014 -0.00020 -0.00017 0.00014 -0.00010 0.00018 -0.00016 -0.00005 0.00001 0.00203 0.00238 0.00236 -0.00133 0.00015 -0.00099 0.00049 -0.00124 0.00025 -0.00251 -0.00250 -0.00251 -0.00242 -0.00242 -0.00243 -0.00245 -0.00245 -0.00246 -0.00158 -0.00189 -0.00173 0.00071 0.00050 0.00070 -0.00074 -0.00095 -0.00075 0.00107 0.00115 0.00122 0.00253 0.00261 0.00268 -0.00015 -0.00026 -0.00008 -0.00003 -0.00014 0.00004 -0.00011 -0.00023 -0.00005 -0.00040 -0.00037 -0.00041 -0.00044 -0.00040 -0.00044 -0.00060 -0.00057 -0.00061 0.00064 0.00050 0.00036 0.00089 0.00076 0.00062 0.00064 0.00051 0.00037 3.57231 3.57210 3.56454 3.33002 3.01040 3.32466 3.52375 2.77285 2.81741 2.79479 2.91057 2.08822 2.08668 2.90674 2.08583 2.09074 2.08196 2.08060 2.08151 2.08031 2.07678 2.07873 2.08014 2.87377 2.09541 2.10071 2.07718 2.08099 1.87794 1.81796 1.83635 2.02813 2.02236 1.86104 2.12309 2.02530 2.16648 2.04569 1.94454 1.89578 1.90921 1.92453 1.91995 1.86807 1.92677 1.94371 1.91671 1.91000 1.90813 1.85706 1.85735 1.92479 1.95152 1.89714 1.90849 1.92270 1.89656 1.84139 1.86246 1.96742 1.95036 1.93876 1.90770 1.85036 1.84594 1.96126 1.96203 1.92934 1.88821 1.94462 1.90400 1.93043 1.89027 1.90534 1.94524 1.84724 1.84290 1.94033 1.94332 1.94039 -3.02594 -0.86342 1.09123 -1.24913 2.22259 0.81289 -1.99857 3.09730 0.28584 1.01570 3.07035 -1.06716 -1.05590 0.99876 -3.13876 2.93963 -1.28890 0.85677 2.64388 0.51827 -1.58654 -1.37419 2.78575 0.75237 1.46090 -0.66234 -2.69572 -1.91698 0.20847 2.26098 1.55826 -2.59947 -0.54696 -3.02001 -0.98540 1.21268 -0.91354 1.12107 -2.96404 1.14285 -3.10572 -0.90765 -3.09613 -1.04696 1.14290 1.04181 3.09097 -1.00235 -0.98578 1.06338 -3.02994 -1.31575 0.74060 2.91458 0.81858 2.87493 -1.23428 2.90588 -1.32095 0.85303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000020 0.007297 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.328469e-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 R28 1 2 3 4 4 4 4 5 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 11 12 14 5 6 7 10 13 8 9 11 15 16 12 17 18 19 20 21 22 23 24 25 14 26 27 28 29 1.8904 1.8903 1.8864 1.7624 1.5929 1.7594 1.8647 1.4675 1.4909 1.4789 1.5402 1.105 1.1042 1.5383 1.1038 1.1064 1.1017 1.101 1.1015 1.1009 1.099 1.1 1.1008 1.5208 1.1088 1.1116 1.0992 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 5 6 6 7 4 4 4 8 7 7 7 11 11 15 7 7 7 12 12 17 4 4 4 19 19 20 1 1 1 8 8 22 2 2 2 9 9 24 5 5 5 14 14 26 3 3 3 13 13 28 4 4 4 4 4 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 7 10 7 10 10 13 8 9 9 11 15 16 15 16 16 12 17 18 17 18 18 19 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 107.5907 104.1558 105.2217 116.192 115.8887 106.6306 121.628 116.0335 124.1557 117.2158 111.4088 108.6216 109.3932 110.2596 110.0063 107.0395 110.4221 111.3584 109.8182 109.4211 109.3219 106.4032 106.4183 110.2963 111.8122 108.6917 109.3491 110.1561 108.6656 105.511 106.7131 112.7204 111.7487 111.0768 109.2981 106.0114 105.7715 112.3871 112.4072 110.5408 108.1786 111.415 109.0899 110.5975 108.3158 109.1775 111.4459 105.8446 105.5805 111.1816 111.3472 111.1758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 7 10 5 5 6 6 10 10 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 9 9 9 4 4 4 8 8 8 7 7 7 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 5 5 5 26 26 26 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 13 13 13 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 14 26 27 11 15 16 11 15 16 12 17 18 12 17 18 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 3 28 29 3 28 29 3 28 -173.4895 -49.6067 62.3881 -71.4935 127.3365 46.6322 -114.5378 177.5331 16.3631 58.3389 176.0616 -61.0 -60.3596 57.3632 -179.6984 168.5689 -73.7083 49.2301 151.5742 29.8029 -90.8026 -78.7762 159.5827 43.0674 83.7458 -37.8954 -154.4106 -109.8962 11.8785 129.4749 89.1371 -149.0882 -31.4918 -173.0254 -56.4441 69.4859 -52.3403 64.241 -169.829 65.4868 -177.9318 -52.0018 -177.372 -59.9654 65.5065 59.7161 177.1228 -57.4053 -56.4468 60.9599 -173.5682 -75.4234 42.4043 166.9727 46.8498 164.6775 -70.7541 166.4579 -75.7145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 267.41316099999995 AuxInfo=1/0/N:10,11,12,14,8,9,13,1,2,3,7,6,5,4/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClClP4OO1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s1s8;s2s9;s5;s3s13;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.850928 0.000000 5.299771 6.929674 0.000000 4.914389 5.238586 4.628240 0.000000 5.220510 6.409408 3.610901 1.663960 0.000000 4.706967 6.085640 5.682278 1.482127 2.564753 0.000000 4.076109 4.016819 4.041980 1.759700 2.687313 2.751199 0.000000 2.687792 4.893990 3.676144 2.719879 3.165095 3.252762 1.488398 0.000000 4.706123 2.696314 5.261667 2.764051 4.042742 3.517341 1.489244 2.504192 0.000000 6.639990 4.913197 5.598234 1.858638 2.807753 2.858982 2.859019 4.232058 3.200928 0.000000 1.789507 5.627545 4.974350 3.270300 3.948210 3.081604 2.546937 1.533990 3.184725 4.937967 0.000000 5.653327 1.791695 5.181636 3.815303 4.769769 4.866970 2.426868 3.353910 1.534259 3.812994 4.386431 0.000000 5.892542 6.348941 2.729420 2.682554 1.446304 3.901311 3.094491 3.616530 4.380346 3.247170 4.785402 4.639171 0.000000 5.697007 7.360728 1.787410 3.801688 2.344533 4.776606 3.949625 3.908774 5.350972 4.720824 5.026779 5.580465 1.524890 0.000000 2.794376 4.567544 3.704583 3.683184 4.089166 4.320102 2.122561 1.117152 2.684854 4.968722 2.183039 3.117207 4.243222 4.407157 0.000000 2.911373 5.781492 2.804584 2.899546 2.707942 3.502852 2.128511 1.120065 3.435924 4.494291 2.186685 4.109463 3.033257 2.973054 1.773283 0.000000 5.474830 2.825329 6.100495 2.769130 4.285249 3.346614 2.185476 3.380685 1.113829 2.744982 3.812809 2.180675 4.770651 5.933445 3.741957 4.259754 0.000000 4.185788 2.888662 5.801118 3.501285 4.792782 3.905596 2.174438 2.581320 1.116382 4.191214 2.832668 2.179572 5.249511 6.046542 2.574150 3.674116 1.767642 0.000000 7.378995 5.943301 5.925672 2.467493 2.905702 3.285435 3.773036 5.037931 4.283447 1.099843 5.721750 4.838756 3.306532 4.773251 5.842109 5.112895 3.831507 5.265302 0.000000 6.986143 4.747792 6.579672 2.476086 3.743251 3.045699 3.354617 4.738253 3.275299 1.099513 5.213546 4.006976 4.323403 5.770504 5.449164 5.192025 2.476311 4.140138 1.757747 0.000000 6.929378 4.327355 5.324116 2.499896 3.225133 3.747797 2.896061 4.338226 3.074709 1.094157 5.300624 3.225401 3.195262 4.684878 4.867330 4.609332 2.776257 4.170415 1.775354 1.772868 0.000000 2.374070 5.140664 5.859586 3.640698 4.670755 3.346158 2.822956 2.211488 2.916536 5.071620 1.104714 4.208509 5.521266 5.951527 2.610936 3.128652 3.411601 2.257637 5.958694 5.125488 5.427048 0.000000 2.380035 6.337799 5.289269 2.996575 3.603103 2.392580 2.923765 2.221056 3.733515 4.765570 1.114027 5.069291 4.703392 4.973678 3.130504 2.543495 4.124984 3.555418 5.398316 5.030439 5.333557 1.786828 0.000000 5.311855 2.381101 4.706200 4.355270 5.056809 5.413274 2.729724 3.201190 2.202118 4.649500 4.349533 1.106367 4.779343 5.446990 2.626215 3.871496 3.113944 2.532943 5.630643 4.981662 4.052656 4.287024 5.186343 0.000000 6.359206 2.378212 4.963771 3.736635 4.492476 4.994536 2.686986 3.831366 2.206106 3.351054 5.026343 1.104427 4.136054 5.211152 3.741686 4.365212 2.587814 3.118725 4.258835 3.697320 2.523536 4.999586 5.569967 1.788400 0.000000 5.851970 5.393741 2.675225 2.749034 2.141610 4.159970 2.619388 3.334387 3.705176 3.071378 4.695670 3.688596 1.106874 2.204796 3.747887 2.988426 4.185415 4.630882 3.403285 4.098150 2.696331 5.299706 4.844340 3.801156 3.120058 0.000000 6.952364 6.910852 3.569113 3.239527 2.043264 4.409094 3.963629 4.664750 5.116970 3.289958 5.774185 5.304307 1.110073 2.187519 5.309858 4.127082 5.329522 6.074347 3.006490 4.380442 3.230544 6.459659 5.591814 5.565824 4.629426 1.810692 0.000000 5.147919 7.830895 2.381538 3.774508 2.289942 4.427028 4.083861 3.782274 5.563684 5.020422 4.610083 6.053391 2.175130 1.114831 4.426779 2.748631 6.129542 6.127315 5.068985 5.997963 5.201525 5.620490 4.394823 5.932730 5.837402 2.984502 2.861334 0.000000 6.727359 8.235696 2.368699 4.707407 3.152615 5.672376 4.989018 5.012479 6.354176 5.400110 6.118279 6.478548 2.198277 1.105579 5.472142 4.066603 6.886431 7.102333 5.269363 6.483960 5.321077 7.051392 6.014379 6.346895 5.989344 2.916346 2.358198 1.795671 0.000000 0.3551442 0.2725868 0.2349914 -18.73259 -14.03326 -9.98255 -9.96651 -9.96436 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22407 0.97368 1.01215 1.08032 0.92340 1.80295 1.78324 1.80246 0.22750 0.22873 0.22750 0.92397 0.67728 0.91794 0.96237 0.54089 0.96304 0.74381 1.22407 0.97366 1.01222 1.08090 0.92190 1.78500 1.80086 1.80278 0.22859 0.22762 0.22750 0.69961 0.89795 0.92161 0.57145 0.91714 0.97524 0.74381 1.22406 0.97367 1.01217 1.08243 0.92092 1.79821 1.79716 1.79327 0.22767 0.22790 0.22808 0.86572 0.85104 0.80304 0.86596 0.84520 0.75508 0.74220 1.22736 0.95338 1.02741 1.01533 0.27736 1.82865 1.83248 1.83390 0.16621 0.16434 0.16476 0.54561 0.60885 0.59601 0.28682 0.31341 0.13745 1.13234 0.85942 0.92951 0.95739 1.10784 1.29725 1.04326 0.37508 0.52786 0.28766 1.13251 0.85918 0.95285 0.99993 1.17735 1.18659 1.03956 0.46959 0.45919 0.32900 1.15939 0.83095 0.81112 0.83023 0.93957 0.93479 1.14784 0.18979 0.18765 0.47179 1.17437 0.81416 0.73252 0.62323 0.96240 0.75339 0.90048 0.21418 0.06128 0.10711 1.17436 0.81423 0.73272 0.62413 0.78552 0.94804 0.88625 0.07351 0.17439 0.07597 1.17412 0.81432 0.71192 0.81561 0.94813 0.87919 0.94589 0.26620 0.18349 0.21053 1.17435 0.81415 0.73110 0.76992 0.97539 0.72252 0.93764 0.28861 0.04381 0.15675 1.17441 0.81407 0.73615 0.75416 0.75460 0.94556 0.91837 0.08682 0.28715 0.13209 1.17440 0.81420 0.74993 0.59062 0.94211 0.92670 0.72675 0.14972 0.09684 0.04024 1.17436 0.81411 0.73301 0.78063 0.90141 0.86024 0.87547 0.15486 0.15015 0.18048 0.50670 0.24855 0.50509 0.22108 0.51025 0.24662 0.50827 0.23836 0.50087 0.21020 0.50121 0.21376 0.50494 0.24087 0.51110 0.23325 0.49896 0.17562 0.50832 0.21404 0.51021 0.22937 0.50691 0.23766 0.51416 0.25303 0.49835 0.19769 0.50934 0.21909 1.3894 4.2474 2.6609 5.2011 -114.5499 -115.4948 -128.7531 6.4536 7.2824 0.1188 5.0494 4.1045 -9.1539 6.4536 7.2824 0.1188 114.3353 87.5024 -44.5323 29.4165 -0.8960 -35.4615 5.2565 7.5181 -22.5337 20.7472 -2987.3028 -2384.3363 -1664.7423 274.0723 131.0239 188.9592 -188.3073 -9.2294 -88.7974 -900.9692 -802.5619 -650.3190 -45.9142 -2.0132 93.3797 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 0 0 0 267.41316099999995 AuxInfo=1/0/N:10,11,12,14,8,9,13,1,2,3,7,6,5,4/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClClP4OO1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s1s8;s2s9;s5;s3s13;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.998137 0.000000 5.498343 7.007560 0.000000 5.129340 5.444649 4.550857 0.000000 5.740319 6.251979 3.303641 1.762364 0.000000 4.886242 6.723945 5.340327 1.592850 2.709214 0.000000 4.159604 4.149745 4.286926 1.759361 2.778102 2.847169 0.000000 2.794537 4.949132 3.848947 2.760569 3.369574 3.304876 1.490928 0.000000 4.883555 2.803786 5.389138 2.864254 4.009843 3.979356 1.478859 2.535085 0.000000 6.777080 5.149689 5.871987 1.864660 2.882446 2.933903 2.906910 4.296105 3.201421 0.000000 1.890377 5.774911 5.122203 3.413972 4.388913 3.285742 2.504302 1.540208 3.290126 4.950870 0.000000 5.746463 1.890262 5.204123 3.827091 4.449439 5.195938 2.478066 3.324885 1.538256 3.937463 4.434453 0.000000 6.423465 5.846243 2.822907 2.823430 1.467456 4.088579 3.237786 3.866924 4.171651 3.441493 5.195329 4.076135 0.000000 6.714676 6.962054 1.886368 4.045656 2.420449 5.036353 4.337836 4.522453 5.385813 4.916612 5.854097 5.171345 1.520753 0.000000 2.898886 4.510141 3.924004 3.679906 4.136179 4.391256 2.120396 1.105016 2.646438 5.013415 2.184488 3.021911 4.296222 4.832676 0.000000 3.017880 5.778972 2.954076 2.844963 2.889919 3.291801 2.129673 1.104227 3.421428 4.566117 2.180662 4.014821 3.416320 3.772435 1.776368 0.000000 5.701494 2.965493 6.187573 2.911407 4.273566 3.971099 2.143439 3.423579 1.103775 2.647617 3.964422 2.171100 4.532470 5.906487 3.706241 4.254333 0.000000 4.399982 2.934251 5.970750 3.633894 4.877514 4.443059 2.126145 2.630238 1.106361 4.132536 2.973349 2.171744 5.134688 6.237610 2.556652 3.690965 1.769764 0.000000 7.509561 6.184491 6.222709 2.419110 3.014167 3.149311 3.825082 5.107104 4.285592 1.101733 5.721058 4.962254 3.660299 5.032649 5.903187 5.202059 3.741978 5.210756 0.000000 6.894523 5.065627 6.765483 2.472546 3.847377 3.190517 3.239532 4.622546 3.205709 1.101018 5.009317 4.158004 4.479451 5.955065 5.323743 5.090315 2.370311 3.951196 1.789846 0.000000 7.175826 4.506350 5.740981 2.493306 3.121006 3.853247 3.057840 4.508140 3.073361 1.101494 5.409389 3.374202 3.180631 4.698058 5.022974 4.797423 2.571338 4.120863 1.797571 1.805912 0.000000 2.428671 5.344999 6.021865 3.843012 5.092204 3.778808 2.774488 2.212212 3.060986 5.071961 1.100856 4.314526 5.841007 6.662478 2.589225 3.115127 3.619375 2.439140 5.939936 4.909311 5.505488 0.000000 2.444618 6.530629 5.355303 3.162952 4.176351 2.549686 2.860742 2.198720 3.852454 4.771199 1.098977 5.121549 5.242165 5.905813 3.103033 2.494198 4.318436 3.707325 5.378726 4.825808 5.422175 1.813775 0.000000 5.340905 2.435201 4.688860 4.299901 4.670020 5.601532 2.767861 3.125121 2.205719 4.766408 4.343891 1.100019 4.185952 5.000841 2.505329 3.721491 3.104040 2.547787 5.751040 5.086804 4.249688 4.344076 5.163720 0.000000 6.498630 2.432249 5.027463 3.731069 4.073854 5.256471 2.811931 3.862032 2.206531 3.546457 5.108337 1.100755 3.465033 4.635269 3.719492 4.334842 2.526440 3.104478 4.455831 3.962814 2.753627 5.123698 5.650815 1.808707 0.000000 6.063886 4.833899 2.903472 2.906801 2.138029 4.352585 2.711712 3.387558 3.398733 3.472793 4.839476 3.060330 1.108835 2.174550 3.594059 3.169372 3.893438 4.346912 3.988534 4.385028 3.017581 5.364873 5.106273 3.107898 2.485354 0.000000 7.456048 6.101086 3.788357 3.315216 2.110964 4.604713 3.967255 4.828320 4.692041 3.347978 6.111835 4.504361 1.111632 2.147306 5.262809 4.473655 4.836191 5.742531 3.350916 4.431054 2.932370 6.671271 6.103879 4.788812 3.682019 1.809713 0.000000 7.056763 7.908210 2.428747 4.306202 2.555015 5.015787 4.930385 5.065875 6.114981 5.231187 6.231692 6.088984 2.174594 1.099180 5.534377 4.203673 6.560236 6.957090 5.146180 6.283421 5.187323 7.114815 6.100990 5.978259 5.562424 3.083293 2.602074 0.000000 7.585701 7.155197 2.426304 4.944829 3.382883 6.056405 5.111656 5.355979 5.973629 5.570577 6.769797 5.492015 2.178209 1.101215 5.505916 4.679599 6.487355 6.854988 5.678057 6.622730 5.164973 7.525685 6.910794 5.274271 4.838226 2.602209 2.428684 1.815313 0.000000 0.3131102 0.2750554 0.2232756 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 39675 LenC2= 7454 LenP2D= 22555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.46D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 193 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2200.95073567142 -2200.77361532696 0.177120344454 -2201.14322336496 -0.369608037996 -2201.29550510702 -0.152281742061 -2201.35591997930 -0.060414872282 -2201.36089091728 -0.004970937976 -2201.36148129204 -0.000590374762 -2201.36155119750 -0.000069905463 -2201.36155869732 -0.000007499816 -2201.36156162241 -0.000002925093 -2201.36182895232 -0.000267329908 -2201.36182901922 -0.000000066894 -2201.36182889971 0.000000119506 -2201.36182932194 -0.000000422230 -2201.36182933126 -0.000000009321 -2201.36182933166 -0.000000000402 -2201.36182933170 -0.000000000039 -2201.36182933175 -0.000000000047 -2201.36182933 18 2.195133229363e+03 -8.174501782701e+03 2.296574629549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.46634378e-01 1.67105271e+00 1.04687549e+00 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 17 17 17 15 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001773720 -0.037455236 0.003026579 -0.035703423 0.012581352 0.006429941 -0.014140321 -0.024419946 0.028132704 -0.021430225 0.044491009 0.084252479 0.014969284 -0.006149677 0.001460184 -0.008416206 -0.029783660 -0.118673916 -0.007366484 -0.005397840 -0.007921141 0.008589403 -0.003375208 0.015781100 0.000245546 0.000059224 0.005871042 -0.002765544 0.010448892 -0.003045120 -0.000225035 0.029283777 -0.017392712 0.024086239 -0.009857696 0.001316682 0.019972031 0.008792097 0.002683956 0.025538275 0.010988462 -0.015588172 0.001956784 0.003218561 -0.005713164 -0.009369286 0.001138755 -0.003504975 0.004196363 -0.002504083 0.003434829 0.005764145 0.002722059 0.002295124 0.003932748 -0.002675739 -0.001436413 -0.002460043 -0.002651897 -0.001917864 -0.000106739 -0.002588874 0.005481512 0.000926382 -0.000032197 0.002436504 -0.003848970 -0.000270446 0.009039705 0.000092617 0.001473742 -0.003673050 -0.000494623 -0.001231195 -0.003560506 0.000346663 -0.002805821 -0.000968345 -0.000001578 -0.001608631 0.005177647 -0.003096832 0.007824537 0.006071682 -0.002964892 -0.000214322 0.000503707 0.118673916 0.019738514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2201.40051277917 -2201.40058712183 -0.000074342664 -2201.40058693002 0.000000191810 -2201.40065351721 -0.000066587192 -2201.40065187528 0.000001641936 -2201.40065400628 -0.000002131002 -2201.40065401953 -0.000000013247 -2201.40065406453 -0.000000045000 -2201.40065406487 -0.000000000346 -2201.40065406494 -0.000000000074 -2201.40065406496 -0.000000000015 -2201.40065406 11 2.194113208685e+03 -8.095445186489e+03 2.257748034555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704906 -100.698601 -100.683685 -76.496726 -18.795773 -18.741682 -14.044721 -9.986498 -9.977865 -9.974186 -9.973505 -9.954476 -9.952452 -9.942756 -9.183490 -9.177231 -9.162312 -7.009240 -7.003082 -6.995677 -6.995416 -6.989494 -6.988975 -6.988013 -6.974553 -6.974236 -6.467901 -4.684766 -4.684046 -4.682760 -0.958869 -0.891924 -0.861979 -0.788596 -0.783615 -0.766110 -0.712153 -0.701051 -0.687271 -0.652354 -0.597796 -0.585198 -0.573287 -0.529076 -0.494417 -0.467510 -0.462130 -0.449556 -0.430668 -0.425658 -0.422700 -0.411898 -0.410561 -0.397749 -0.395008 -0.380941 -0.373485 -0.362409 -0.357789 -0.344594 -0.342551 -0.336883 -0.304300 -0.274888 -0.269951 -0.269138 -0.265404 -0.258370 -0.257060 -0.251075 -0.246611 -0.237745 -0.218910 -0.054316 -0.041772 -0.031616 -0.022204 0.003261 0.026647 0.034112 0.046438 0.052935 0.072084 0.076314 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22.620270 31.454175 41.455832 41.521964 166.632680 217.512412 217.521499 217.550768 137.017144 137.017143 137.017157 106.132996 29.117942 29.118971 22.049035 15.959365 15.957789 15.957443 15.958859 15.958552 15.957567 15.953679 21.398448 21.398350 21.398376 20.479891 20.479665 20.497503 20.497856 20.497241 20.498038 20.479865 20.497368 20.497814 15.606475 14.674030 14.670928 14.672894 2.481630 2.434518 2.153767 2.340914 2.382711 2.426518 1.734565 2.157522 2.097261 2.088807 1.762316 1.801661 1.674417 1.616761 1.316423 1.275979 1.345260 1.190360 1.189044 1.135724 1.139370 1.467227 1.236158 1.289762 1.317476 1.320083 1.972791 1.496203 1.937134 1.854110 1.976719 1.410743 2.182606 2.326184 2.294495 2.311362 2.229805 2.259415 2.252469 2.285544 2.232882 2.187487 2.052037 2.623486 2.460837 2.907367 2.568877 2.243190 1.718584 1.895906 1.465122 1.305543 1.124098 1.550418 1.240618 1.534231 1.389493 1.445039 1.376205 1.288862 1.363956 1.284044 1.361155 1.455919 1.323923 1.367080 1.366302 1.544525 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PT3314.400S 2018-01-23T15:26:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl P O O N C C C C C C C H H H H H H H H H H H H H H H -0.015287 -0.011906 -0.015391 1.278444 -0.517607 -0.605754 -0.503116 -0.343120 -0.289128 -0.949410 -0.614237 -0.603383 -0.211505 -0.624723 0.244745 0.273834 0.243138 0.253368 0.288927 0.285028 0.254189 0.255649 0.325415 0.277642 0.260415 0.255434 0.232812 0.303954 0.271573 0.00000 -18.74168 -14.04472 -9.98650 -9.97786 -9.97419 -9.97350 -9.95448 -9.95245 -9.94276 -9.18349 -9.17723 -9.16231 -7.00924 -7.00308 -6.99568 -6.99542 -6.98949 -6.98898 -6.98801 -6.97455 -6.97424 -6.46790 -4.68477 -4.68405 -4.68276 -0.95887 -0.89192 -0.86198 -0.78860 -0.78362 -0.76611 -0.71215 -0.70105 -0.68727 -0.65235 -0.59780 -0.58520 -0.57329 -0.52908 -0.49442 -0.46751 -0.46213 -0.44956 -0.43067 -0.42566 -0.42270 -0.41190 -0.41056 -0.39775 -0.39501 -0.38094 -0.37349 -0.36241 -0.35779 -0.34459 -0.34255 -0.33688 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1S 2S 28 H 1S 2S 29 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22404 0.97392 1.01243 1.08131 0.92853 1.80295 1.78200 1.80247 0.22776 0.22933 0.22783 0.92099 0.65507 0.91416 0.98092 0.57085 0.98351 0.74383 1.22404 0.97403 1.01226 1.08251 0.92854 1.78624 1.80035 1.80073 0.22898 0.22791 0.22790 0.70927 0.88843 0.89262 0.64530 0.92433 0.95291 0.74383 1.22404 0.97398 1.01234 1.08334 0.92684 1.80061 1.78377 1.80294 0.22783 0.22916 0.22771 0.89179 0.67808 0.92125 0.94281 0.60226 0.98139 0.74224 1.22733 0.95401 1.02722 1.02231 0.31392 1.82732 1.83170 1.83111 0.16668 0.16471 0.16465 0.52252 0.59181 0.57867 0.29874 0.30159 0.16124 1.13245 0.85937 0.93729 0.96143 1.10334 1.29534 0.99676 0.42021 0.51503 0.26720 1.13272 0.85905 0.96539 1.01138 1.18063 1.17512 0.95785 0.48290 0.47700 0.35860 1.15928 0.83118 0.79918 0.80108 0.98476 0.92216 1.13831 0.24002 0.19181 0.46431 1.17436 0.81420 0.73674 0.61445 0.97408 0.73954 0.90880 0.19814 0.04467 0.10958 1.17435 0.81426 0.73519 0.61523 0.81719 0.94649 0.86250 0.09505 0.17654 0.05426 1.17415 0.81434 0.71457 0.81819 0.95078 0.86330 0.94575 0.25716 0.18207 0.20962 1.17448 0.81409 0.73657 0.76887 0.96761 0.67255 0.94050 0.25018 0.07179 0.17153 1.17451 0.81406 0.73944 0.75365 0.74586 0.93867 0.88828 0.13000 0.26596 0.11328 1.17442 0.81423 0.74794 0.58591 0.94207 0.92966 0.71462 0.13285 0.13517 0.01704 1.17445 0.81410 0.73475 0.77616 0.91491 0.70767 0.96984 0.16534 0.07259 0.22882 0.51185 0.25152 0.50756 0.20891 0.51476 0.24244 0.51100 0.23393 0.49883 0.20420 0.50051 0.21916 0.50279 0.24936 0.51208 0.23741 0.50433 0.17354 0.50999 0.21224 0.51203 0.23662 0.50944 0.26044 0.51156 0.27244 0.50532 0.20439 0.50803 0.23843 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 27 28 29 Cl Cl Cl P O O N C C C C C C C H H H H H H H H H H H H H H H -0.061906 -0.050180 -0.053965 1.272247 -0.488416 -0.600636 -0.532086 -0.314555 -0.291041 -0.929918 -0.568180 -0.563711 -0.193905 -0.558629 0.236630 0.283533 0.242795 0.255071 0.296969 0.280329 0.247850 0.250515 0.322129 0.277769 0.251351 0.230114 0.216003 0.290291 0.253534 0.00000 4.61915194e-02 2.30725733e+00 1.34451936e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1174 5.8645 3.4174 6.7886 -117.5172 -118.0324 -126.3211 7.5717 13.4701 -2.8667 3.1064 2.5911 -5.6975 7.5717 13.4701 -2.8667 73.1558 117.4965 -20.3602 27.4204 24.8072 -23.3837 14.8473 23.4022 -17.4656 28.9731 -2881.3061 -2571.6036 -1917.2673 174.4136 148.7717 56.1855 -318.7539 95.0929 -213.2379 -943.0870 -821.2418 -725.1716 -72.8586 -9.6022 71.4767 0 -2201.4006541 9.01E-9 3.642E-5 2.3095349,1.926442,-4.2359768,5.6293781,10.0147124,-2.131331 C01 [X(C7H15Cl3N1O2P1)] 0.0461915 2.3072573 1.3445194 @ 0.000002416 -0.000006100 -0.000013823 -0.000009762 -0.000000751 0.000005401 0.000008959 0.000001608 -0.000020120 0.000012288 -0.000013676 0.000223000 -0.000077391 0.000040757 -0.000006569 0.000017738 -0.000025897 -0.000142685 0.000102034 0.000005602 0.000022321 -0.000030148 -0.000001856 -0.000037912 -0.000051889 0.000018743 0.000015366 -0.000001496 0.000029930 0.000007896 0.000003417 0.000044641 -0.000006974 0.000048587 -0.000023123 -0.000032636 0.000015527 -0.000056082 -0.000061355 -0.000028334 0.000008775 0.000023933 0.000007727 -0.000003892 0.000006810 0.000002581 0.000004249 0.000002519 -0.000004279 -0.000008858 -0.000005074 -0.000008623 -0.000008090 -0.000004714 0.000000188 0.000006163 0.000020325 0.000003921 -0.000010089 -0.000001544 -0.000008692 0.000000153 0.000005317 0.000000463 -0.000010636 -0.000004768 0.000009648 0.000002089 -0.000010799 0.000000424 -0.000012030 -0.000015072 -0.000006005 -0.000002025 0.000018107 -0.000007559 0.000019084 0.000012421 0.000001320 0.000003826 0.000016726 0.000000991 0.000000472 -0.000013031 -0.000004052 -0.000002986 -0.000003066 267.41316099999995 AuxInfo=1/0/N:10,11,12,14,8,9,13,1,2,3,7,6,5,4/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClClP4OO1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s1s8;s2s9;s5;s3s13;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000245021 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H15Cl3NO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.41316099999995 0 1 AuxInfo=1/0/N:10,11,12,14,8,9,13,1,2,3,7,6,5,4/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClClP4OO1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s1s8;s2s9;s5;s3s13;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22738.inp" -scrdir="/scratch/" chk=000245021-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 000245021 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 35 35 35 31 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000069 0.091804 0.023881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.027304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.1832811477 202 444 202 73 73 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 29 29 29 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 0 0 0 267.41316099999995 AuxInfo=1/0/N:10,11,12,14,8,9,13,1,2,3,7,6,5,4/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClClP4OO1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s1s8;s2s9;s5;s3s13;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.998137 0.000000 5.498342 7.007561 0.000000 5.129340 5.444649 4.550856 0.000000 5.740319 6.251979 3.303641 1.762363 0.000000 4.886242 6.723945 5.340327 1.592851 2.709214 0.000000 4.159604 4.149744 4.286926 1.759361 2.778102 2.847169 0.000000 2.794537 4.949132 3.848947 2.760569 3.369574 3.304877 1.490928 0.000000 4.883555 2.803785 5.389139 2.864255 4.009843 3.979357 1.478859 2.535085 0.000000 6.777079 5.149689 5.871987 1.864660 2.882447 2.933903 2.906910 4.296105 3.201421 0.000000 1.890377 5.774911 5.122203 3.413972 4.388912 3.285741 2.504302 1.540208 3.290126 4.950869 0.000000 5.746462 1.890262 5.204123 3.827091 4.449440 5.195939 2.478066 3.324885 1.538256 3.937464 4.434453 0.000000 6.423464 5.846244 2.822907 2.823429 1.467456 4.088579 3.237786 3.866924 4.171652 3.441493 5.195328 4.076135 0.000000 6.714676 6.962054 1.886368 4.045656 2.420449 5.036353 4.337836 4.522453 5.385814 4.916612 5.854097 5.171345 1.520753 0.000000 2.898886 4.510141 3.924004 3.679906 4.136178 4.391256 2.120396 1.105016 2.646438 5.013414 2.184488 3.021911 4.296222 4.832676 0.000000 3.017879 5.778972 2.954075 2.844963 2.889919 3.291802 2.129673 1.104227 3.421429 4.566117 2.180662 4.014821 3.416320 3.772434 1.776368 0.000000 5.701494 2.965493 6.187573 2.911406 4.273566 3.971099 2.143439 3.423578 1.103775 2.647617 3.964421 2.171101 4.532469 5.906487 3.706241 4.254333 0.000000 4.399982 2.934250 5.970750 3.633894 4.877514 4.443059 2.126145 2.630237 1.106360 4.132536 2.973349 2.171744 5.134688 6.237609 2.556652 3.690965 1.769764 0.000000 7.509560 6.184491 6.222709 2.419110 3.014167 3.149310 3.825082 5.107103 4.285592 1.101733 5.721057 4.962254 3.660299 5.032649 5.903186 5.202059 3.741977 5.210755 0.000000 6.894523 5.065627 6.765483 2.472546 3.847377 3.190517 3.239533 4.622547 3.205710 1.101018 5.009317 4.158005 4.479452 5.955065 5.323744 5.090316 2.370311 3.951196 1.789846 0.000000 7.175826 4.506350 5.740981 2.493305 3.121006 3.853248 3.057839 4.508139 3.073361 1.101495 5.409389 3.374203 3.180631 4.698057 5.022974 4.797422 2.571338 4.120862 1.797571 1.805913 0.000000 2.428671 5.344999 6.021865 3.843013 5.092203 3.778808 2.774488 2.212212 3.060986 5.071961 1.100856 4.314526 5.841007 6.662478 2.589224 3.115127 3.619375 2.439141 5.939936 4.909312 5.505489 0.000000 2.444617 6.530630 5.355302 3.162953 4.176351 2.549686 2.860742 2.198721 3.852455 4.771199 1.098977 5.121549 5.242165 5.905813 3.103033 2.494198 4.318436 3.707326 5.378726 4.825809 5.422175 1.813776 0.000000 5.340904 2.435202 4.688860 4.299901 4.670020 5.601532 2.767861 3.125120 2.205719 4.766408 4.343890 1.100019 4.185952 5.000841 2.505328 3.721490 3.104041 2.547787 5.751040 5.086805 4.249688 4.344076 5.163720 0.000000 6.498630 2.432250 5.027463 3.731069 4.073854 5.256471 2.811931 3.862032 2.206531 3.546458 5.108337 1.100756 3.465033 4.635269 3.719492 4.334842 2.526441 3.104478 4.455832 3.962815 2.753627 5.123699 5.650815 1.808707 0.000000 6.063886 4.833899 2.903472 2.906801 2.138030 4.352586 2.711712 3.387559 3.398734 3.472793 4.839476 3.060331 1.108835 2.174550 3.594059 3.169372 3.893438 4.346912 3.988534 4.385029 3.017580 5.364873 5.106273 3.107898 2.485353 0.000000 7.456048 6.101087 3.788357 3.315216 2.110965 4.604714 3.967256 4.828320 4.692042 3.347978 6.111835 4.504362 1.111633 2.147306 5.262809 4.473655 4.836191 5.742531 3.350917 4.431054 2.932369 6.671272 6.103880 4.788813 3.682020 1.809713 0.000000 7.056762 7.908210 2.428747 4.306202 2.555015 5.015787 4.930385 5.065875 6.114981 5.231187 6.231692 6.088985 2.174594 1.099179 5.534376 4.203673 6.560236 6.957090 5.146180 6.283421 5.187322 7.114815 6.100990 5.978259 5.562423 3.083293 2.602074 0.000000 7.585701 7.155197 2.426305 4.944828 3.382883 6.056405 5.111656 5.355979 5.973629 5.570576 6.769796 5.492015 2.178209 1.101216 5.505915 4.679599 6.487355 6.854987 5.678057 6.622730 5.164972 7.525685 6.910794 5.274270 4.838225 2.602208 2.428683 1.815313 0.000000 C7H15Cl3NO2P 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 0 0 0 267.41316099999995 AuxInfo=1/0/N:10,11,12,14,8,9,13,1,2,3,7,6,5,4/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClClP4OO1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s1s8;s2s9;s5;s3s13;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3131102 0.2750554 0.2232756 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= 8515 NPrTT= 39675 LenC2= 7454 LenP2D= 22555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.46D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 191 191 191 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2200.97815136494 -2200.56976518714 0.408386177804 -2201.08001182531 -0.510246638174 -2201.31523611332 -0.235224288006 -2201.38854866073 -0.073312547407 -2201.39805807721 -0.009509416487 -2201.39985116012 -0.001793082910 -2201.40027588097 -0.000424720843 -2201.40032485720 -0.000048976230 -2201.40035306200 -0.000028204801 -2201.40035727577 -0.000004213773 -2201.40065083413 -0.000293558362 -2201.40065121471 -0.000000380575 -2201.40065116988 0.000000044823 -2201.40065123451 -0.000000064627 -2201.40065124005 -0.000000005536 -2201.40065124058 -0.000000000537 -2201.40065124063 -0.000000000048 -2201.40065124063 0.000000000002 -2201.40065124 19 2.194113149267e+03 -8.095445275087e+03 2.257748193432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388080. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.05D-14 1.11D-09 XBig12= 1.65D+02 4.42D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 3.04D+01 1.03D+00. 87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 1.54D-01 4.96D-02. 87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 6.84D-05 8.37D-04. 55 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 6.18D-09 9.08D-06. 6 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 5.31D-13 8.57D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 2.19D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.168 9.389 147.767 0.139 -9.529 128.481 237.449 25.054 238.626 9.702 -13.045 218.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1632.900S 2018-01-23T15:33:44.000+01:00 -100.70491 -100.69862 -100.68367 -76.49672 -18.79578 -18.74169 -14.04471 -9.98651 -9.97787 -9.97420 -9.97350 -9.95446 -9.95244 -9.94274 -9.18349 -9.17725 -9.16230 -7.00924 -7.00310 -6.99568 -6.99542 -6.98952 -6.98900 -6.98800 -6.97454 -6.97422 -6.46789 -4.68476 -4.68404 -4.68275 -0.95887 -0.89192 -0.86197 -0.78859 -0.78363 -0.76610 -0.71215 -0.70105 -0.68728 -0.65235 -0.59779 -0.58520 -0.57328 -0.52907 -0.49441 -0.46750 -0.46213 -0.44956 -0.43066 -0.42565 -0.42270 -0.41190 -0.41056 -0.39775 -0.39501 -0.38093 -0.37348 -0.36241 -0.35779 -0.34459 -0.34255 -0.33688 -0.30430 -0.27489 -0.26995 -0.26914 -0.26542 -0.25837 -0.25706 -0.25107 -0.24661 -0.23775 -0.21890 -0.05431 -0.04178 -0.03161 -0.02218 0.00327 0.02664 0.03413 0.04643 0.05296 0.07210 0.07632 0.08009 0.09296 0.10560 0.10692 0.11750 0.13041 0.13684 0.14148 0.14268 0.15319 0.15447 0.16924 0.17808 0.18272 0.18835 0.19308 0.21127 0.22298 0.23003 0.23567 0.25289 0.25886 0.27326 0.27722 0.28072 0.29555 0.31101 0.31660 0.32205 0.34221 0.35870 0.37584 0.38473 0.38642 0.40132 0.42764 0.43627 0.44278 0.47061 0.49975 0.53300 0.57897 0.59197 0.60161 0.62041 0.62241 0.66954 0.67925 0.68729 0.69487 0.70164 0.70886 0.72513 0.74440 0.74761 0.78348 0.78847 0.80599 0.82952 0.83806 0.84956 0.85671 0.87215 0.89812 0.91491 0.93628 0.95208 0.95966 0.97566 0.98533 1.01930 1.03114 1.05892 1.06825 1.07272 1.09533 1.10855 1.13567 1.14471 1.16199 1.19990 1.21529 1.24039 1.24626 1.37953 1.41816 1.53497 1.67336 4.66401 4.72284 4.76489 5.88880 5.88986 5.89557 5.90565 5.90747 5.91035 5.91477 5.92752 5.93795 6.26504 8.64075 8.64938 8.67519 22.43254 22.44937 22.48556 22.53658 22.57172 22.57607 22.62028 31.45419 41.45583 41.52196 166.63268 217.51242 217.52148 217.55078 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 27 28 29 Cl Cl Cl P O O N C C C C C C C H H H H H H H H H H H H H H H -0.061919 -0.050193 -0.053944 1.271951 -0.488344 -0.600482 -0.532094 -0.314301 -0.291015 -0.929928 -0.568151 -0.563695 -0.194213 -0.558553 0.236585 0.283514 0.242793 0.255080 0.296940 0.280319 0.247843 0.250477 0.322134 0.277766 0.251347 0.230183 0.216041 0.290308 0.253550 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 Cl Cl Cl P O O N C C C C C C C -0.061919 -0.050193 -0.053944 1.271951 -0.488344 -0.600482 -0.532094 0.205798 0.206858 -0.104826 0.004460 -0.034581 0.252011 -0.014694 0.00000 -1.24319541e+00 -2.35957190e+00 -1.44195436e-01 1.46167604e+02 9.38867161e+00 1.47766872e+02 1.39211912e-01 -9.52922016e+00 1.28481205e+02 -11.1307 -7.5171 -0.0020 -0.0018 0.0007 6.4574 18.4619 24.1526 34.0732 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 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|A|A|A|A|A|A|A|A|A 17.9633 23.7360 34.0028 40.6621 64.0674 70.8434 95.0667 104.3141 108.7814 124.6276 186.3163 194.7703 204.6289 209.2733 221.6868 223.7290 234.0404 275.7181 295.5014 347.2317 357.8039 395.3587 431.0266 479.2966 583.2859 608.6465 645.0195 684.5471 690.1874 721.2472 773.7992 781.8639 861.2226 914.6296 940.6150 942.7464 952.3738 989.8342 998.8349 1032.0708 1044.3706 1052.7299 1055.0070 1082.0706 1111.4405 1167.0479 1192.9318 1223.2171 1232.5376 1249.4364 1258.0598 1284.9661 1299.6592 1326.6508 1336.0026 1350.8291 1356.3381 1360.8996 1428.2262 1428.9379 1443.7645 1448.7486 1453.7175 1460.2033 1470.5605 1479.4421 2943.9962 3005.7420 3012.4212 3014.8759 3016.2893 3054.9763 3057.5916 3061.7382 3070.4567 3080.7082 3131.8063 3136.1678 3141.8060 3149.1387 3151.5088 12.2702 6.2444 12.8201 12.4636 5.9456 6.6134 2.3117 3.3096 2.8399 4.2173 1.2328 3.6956 2.7256 6.7435 3.4533 4.3729 3.8610 4.0864 3.4441 4.6340 3.9836 3.7010 3.9782 7.2397 5.0227 4.8238 5.1049 5.4361 5.5765 4.9883 1.1697 1.1792 2.3049 1.5077 1.3768 2.6210 2.1651 2.0671 1.5086 1.9481 3.9315 6.1838 2.2325 2.6522 1.7487 1.1607 2.1037 1.1430 1.5633 1.1674 1.1764 1.1366 1.1904 1.2242 1.1746 1.2196 1.2820 1.2509 1.0769 1.0686 1.0518 1.0790 1.0807 1.0847 1.0873 1.0733 1.0576 1.0625 1.1011 1.0330 1.0613 1.0565 1.0580 1.0586 1.1009 1.1044 1.1015 1.1017 1.1117 1.1096 1.1111 0.0023 0.0021 0.0087 0.0121 0.0144 0.0196 0.0123 0.0212 0.0198 0.0386 0.0252 0.0826 0.0672 0.1740 0.1000 0.1290 0.1246 0.1830 0.1772 0.3292 0.3005 0.3408 0.4355 0.9799 1.0068 1.0529 1.2514 1.5009 1.5651 1.5289 0.4126 0.4247 1.0072 0.7431 0.7177 1.3725 1.1570 1.1933 0.8868 1.2226 2.5265 4.0377 1.4640 1.8297 1.2727 0.9315 1.7638 1.0076 1.3992 1.0738 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