Gaussian 09 GINC-KIMIK2073 CBGUSER 000252934 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 202.44459999999992 0 1 AuxInfo=1/0/N:8,6,9,5,11,4,7,10,3,1,2/rA:24ClClClCCCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s4;s3s10;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14426.inp" -scrdir="/scratch/" chk=000252934.chk nprocshared=4 mem=3GB #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 000252934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 7 10 11 5 6 10 12 7 13 14 8 15 16 9 17 9 18 19 20 21 11 22 23 24 1.8152 1.8077 1.7836 1.5434 1.5424 1.5408 1.1226 1.5274 1.1105 1.108 1.5334 1.1083 1.1056 1.5257 1.1151 1.5325 1.1063 1.1102 1.1089 1.1089 1.5222 1.1197 1.1111 1.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 10 4 4 4 7 7 13 4 4 4 8 8 15 1 1 1 5 5 9 6 6 6 9 9 18 7 7 7 8 8 20 2 2 2 4 4 11 3 3 3 10 10 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 10 12 10 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 9 17 9 17 17 9 18 19 18 19 19 8 20 21 20 21 21 4 11 22 11 22 22 10 23 24 23 24 24 110.3099 110.1633 108.5611 110.2191 108.346 109.1942 112.3197 109.8267 110.1885 109.1307 108.7244 106.4701 110.8986 110.4384 110.4729 108.8686 110.0495 105.9861 108.2694 108.1732 104.9587 113.5115 110.5268 110.9765 111.5109 109.9348 109.7582 109.9623 109.5991 105.9217 111.5386 109.1456 110.2464 110.0149 109.8204 105.9188 108.2593 108.074 105.0262 115.8567 110.3335 108.7192 112.48 107.1589 107.1654 111.3976 110.8529 107.5329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 6 6 6 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 5 5 5 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 4 4 4 22 22 22 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 11 22 2 11 22 2 11 22 1 9 17 1 9 17 1 9 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 3 23 24 3 23 24 3 23 24 53.4077 175.0494 -67.9704 175.3109 -63.0474 53.9328 -65.1675 56.4743 173.4544 -56.6972 -177.4758 65.5974 -178.5674 60.654 -56.2728 62.0094 -58.7692 -175.696 176.5365 55.0069 -69.044 -61.5065 176.9639 52.913 57.4002 -64.1294 171.8197 68.8539 -51.2656 -176.6988 -53.1843 -173.3037 61.2631 -168.9336 70.9469 -54.4863 57.5976 179.8259 -64.0488 179.3005 -58.4712 57.6542 -64.9431 57.2852 173.4106 -69.1099 169.1189 53.174 51.0641 -70.7071 173.3479 176.2568 54.4856 -61.4594 -54.064 67.203 -176.5926 -176.2765 -55.0095 61.1949 67.6745 -171.0585 -54.8541 -79.3446 40.9914 160.694 42.2839 162.6199 -77.6775 167.1689 -72.4951 47.2075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 25467 LenC2= 5051 LenP2D= 16367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.64D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00471 0.00514 0.00581 0.00608 0.01840 0.01935 0.03276 0.03583 0.03676 0.03820 0.04070 0.04532 0.04673 0.04806 0.04853 0.04905 0.05470 0.05542 0.05584 0.05735 0.06198 0.06809 0.08069 0.08105 0.08182 0.08289 0.08688 0.08949 0.10351 0.10472 0.12102 0.14412 0.14912 0.15320 0.16028 0.16817 0.17948 0.18318 0.20012 0.21239 0.23257 0.25142 0.26090 0.26812 0.27223 0.28008 0.28382 0.28809 0.29352 0.29530 0.29611 0.31070 0.31463 0.31970 0.32069 0.32490 0.32578 0.32631 0.32699 0.32719 0.32780 0.32869 0.32977 0.33008 0.33118 RFO step: Lambda=-6.08259668D-07. 1 2 0.00098275 0.00000081 0.00000152 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.63681 3.61690 3.55545 2.94108 2.93134 2.91052 2.09239 2.90585 2.08587 2.10305 2.91970 2.08701 2.10118 2.89910 2.08244 2.91747 2.09001 2.09119 2.10114 2.08676 2.88264 2.09392 2.07634 2.08247 1.92550 1.91817 1.88045 1.94671 1.90681 1.88450 1.97014 1.93647 1.91236 1.89790 1.86179 1.88173 1.95004 1.90876 1.90444 1.92249 1.91000 1.86613 1.89387 1.89749 1.78064 1.98638 1.93712 1.95554 1.94345 1.91832 1.91359 1.91391 1.90383 1.86919 1.95626 1.86634 1.91714 1.90917 1.94189 1.86945 1.91377 1.88381 1.78995 2.05189 1.93052 1.87513 1.97365 1.84417 1.83853 1.94414 1.93220 1.92669 0.90772 3.04305 -1.16434 3.06143 -1.08642 0.98938 -1.17250 0.96283 3.03863 -0.97299 -3.10610 1.14140 -3.11003 1.04005 -0.99564 1.09113 -1.04197 -3.07766 3.06094 0.90149 -1.26064 -1.08100 3.04274 0.88061 1.01422 -1.14524 2.97582 1.24224 -0.87268 -3.09788 -0.91456 -3.02948 1.02850 -2.93971 1.22857 -0.99664 0.99240 3.11683 -1.11614 3.11761 -1.04115 1.00907 -1.11876 1.00566 3.05588 -1.23806 2.95302 0.93013 0.87483 -1.21727 3.04302 3.09048 0.99838 -1.02452 -0.92784 1.13907 -3.08218 -3.05482 -0.98792 1.07402 1.18642 -3.02986 -0.96792 -1.27234 0.80153 2.95244 0.90214 2.97601 -1.15627 3.09189 -1.11743 1.03348 0.00007 -0.00006 -0.00022 0.00005 0.00000 0.00013 -0.00003 -0.00015 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00019 0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00008 -0.00002 0.00006 0.00002 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00006 0.00000 -0.00004 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00008 -0.00007 0.00001 0.00003 -0.00003 0.00003 0.00004 0.00001 -0.00009 -0.00003 -0.00001 -0.00006 -0.00002 0.00000 -0.00005 0.00002 0.00004 -0.00001 0.00001 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00003 0.00004 -0.00004 0.00001 0.00003 -0.00005 -0.00001 0.00000 -0.00008 -0.00044 -0.00037 -0.00042 -0.00006 -0.00003 -0.00007 0.00000 -0.00002 0.00010 -0.00007 -0.00001 0.00007 -0.00002 0.00008 0.00002 0.00010 0.00002 0.00001 -0.00005 0.00007 0.00011 -0.00002 0.00004 0.00007 -0.00001 0.00002 0.00018 -0.00015 -0.00005 0.00002 -0.00006 -0.00013 -0.00002 0.00020 0.00021 -0.00019 -0.00008 0.00014 0.00005 -0.00004 0.00001 -0.00009 0.00013 0.00013 0.00019 -0.00005 -0.00019 -0.00017 0.00006 -0.00004 0.00000 0.00010 0.00006 -0.00018 0.00009 0.00019 0.00005 -0.00011 -0.00001 -0.00022 -0.00002 0.00026 0.00044 -0.00024 -0.00041 0.00006 0.00028 0.00015 0.00031 -0.00031 -0.00002 -0.00040 0.00039 0.00050 0.00017 0.00021 0.00032 -0.00001 0.00034 0.00046 0.00013 -0.00024 -0.00024 -0.00024 -0.00015 -0.00015 -0.00015 -0.00005 -0.00005 -0.00005 0.00140 0.00123 0.00169 0.00130 0.00113 0.00159 0.00116 0.00099 0.00145 0.00009 -0.00013 0.00029 0.00016 -0.00006 0.00035 0.00018 -0.00004 0.00037 -0.00012 0.00002 -0.00022 -0.00002 0.00012 -0.00013 -0.00014 0.00000 -0.00025 -0.00041 -0.00044 -0.00032 -0.00019 -0.00022 -0.00010 -0.00062 -0.00065 -0.00053 0.00027 0.00048 0.00014 0.00021 0.00043 0.00009 0.00034 0.00056 0.00022 -0.00056 -0.00040 -0.00113 -0.00054 -0.00037 -0.00110 -0.00121 -0.00104 -0.00177 0.00045 -0.00011 -0.00072 0.00028 0.00011 0.00057 -0.00009 -0.00052 0.00003 -0.00006 0.00001 -0.00001 0.00003 -0.00081 0.00001 -0.00013 0.00008 0.00011 0.00009 0.00003 -0.00037 -0.00004 0.00018 0.00001 -0.00014 0.00009 -0.00034 0.00030 -0.00034 0.00041 0.00037 -0.00013 -0.00018 0.00000 0.00042 -0.00051 0.00022 0.00014 -0.00004 -0.00023 0.00009 -0.00021 -0.00019 -0.00048 0.00006 0.00032 0.00038 -0.00016 -0.00018 0.00029 0.00013 -0.00025 0.00027 -0.00026 -0.00020 0.00071 -0.00017 0.00020 -0.00019 -0.00032 -0.00004 -0.00041 0.00043 0.00018 -0.00023 0.00010 0.00016 -0.00005 0.00056 0.00022 0.00003 -0.00094 -0.00124 -0.00106 -0.00188 -0.00089 -0.00072 -0.00154 -0.00054 -0.00037 -0.00119 0.00080 0.00084 0.00103 0.00057 0.00061 0.00080 0.00009 0.00013 0.00032 0.00011 0.00057 0.00048 0.00021 0.00066 0.00058 0.00024 0.00069 0.00061 -0.00009 0.00044 0.00007 -0.00018 0.00035 -0.00002 0.00019 0.00072 0.00035 0.00028 0.00004 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0.00079 0.00042 0.00046 0.00065 0.00004 0.00008 0.00027 0.00151 0.00180 0.00217 0.00151 0.00179 0.00216 0.00139 0.00168 0.00205 0.00000 0.00032 0.00036 -0.00002 0.00029 0.00034 0.00037 0.00068 0.00073 0.00016 0.00006 -0.00024 0.00044 0.00034 0.00003 -0.00001 -0.00011 -0.00042 0.00033 -0.00028 -0.00009 0.00018 -0.00044 -0.00024 0.00041 -0.00021 -0.00001 -0.00036 0.00074 0.00002 -0.00050 0.00061 -0.00012 -0.00007 0.00104 0.00031 -0.00093 -0.00056 -0.00233 -0.00117 -0.00080 -0.00257 -0.00193 -0.00156 -0.00333 3.63682 3.61642 3.55431 2.94130 2.93142 2.91102 2.09230 2.90531 2.08601 2.10293 2.91970 2.08707 2.10119 2.89836 2.08247 2.91744 2.09010 2.09131 2.10118 2.08685 2.88238 2.09386 2.07656 2.08256 1.92536 1.91828 1.88029 1.94687 1.90642 1.88493 1.97045 1.93621 1.91216 1.89810 1.86243 1.88103 1.95018 1.90904 1.90445 1.92223 1.91010 1.86583 1.89381 1.89714 1.78089 1.98665 1.93732 1.95522 1.94333 1.91858 1.91372 1.91375 1.90415 1.86875 1.95614 1.86723 1.91702 1.90926 1.94169 1.86891 1.91372 1.88367 1.79082 2.05184 1.92989 1.87530 1.97410 1.84426 1.83939 1.94406 1.93222 1.92535 0.90687 3.04249 -1.16605 3.06075 -1.08681 0.98783 -1.17270 0.96292 3.03757 -0.97243 -3.10549 1.14219 -3.10961 1.04051 -0.99499 1.09117 -1.04189 -3.07739 3.06245 0.90329 -1.25847 -1.07949 3.04453 0.88277 1.01561 -1.14355 2.97787 1.24223 -0.87236 -3.09752 -0.91459 -3.02918 1.02884 -2.93934 1.22925 -0.99592 0.99257 3.11689 -1.11638 3.11805 -1.04081 1.00910 -1.11878 1.00555 3.05546 -1.23773 2.95274 0.93004 0.87501 -1.21771 3.04278 3.09089 0.99817 -1.02453 -0.92820 1.13981 -3.08216 -3.05532 -0.98731 1.07390 1.18635 -3.02883 -0.96761 -1.27327 0.80097 2.95011 0.90097 2.97520 -1.15884 3.08995 -1.11899 1.03015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000041 0.004508 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.924546e-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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 7 10 11 5 6 10 12 7 13 14 8 15 16 9 17 9 18 19 20 21 11 22 23 24 1.9245 1.914 1.8815 1.5564 1.5512 1.5402 1.1072 1.5377 1.1038 1.1129 1.545 1.1044 1.1119 1.5341 1.102 1.5439 1.106 1.1066 1.1119 1.1043 1.5254 1.1081 1.0988 1.102 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 5 5 5 6 6 10 4 4 4 7 7 13 4 4 4 8 8 15 1 1 1 5 5 9 6 6 6 9 9 18 7 7 7 8 8 20 2 2 2 4 4 11 3 3 3 10 10 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 10 12 10 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 9 17 9 17 17 9 18 19 18 19 19 8 20 21 20 21 21 4 11 22 11 22 22 10 23 24 23 24 24 110.3233 109.9032 107.7416 111.5384 109.2522 107.9739 112.8806 110.9514 109.5701 108.7419 106.673 107.8152 111.729 109.3639 109.1162 110.1506 109.4348 106.9213 108.511 108.7183 102.0231 113.8114 110.989 112.0441 111.3517 109.9116 109.6407 109.6587 109.0814 107.0968 112.0854 106.9332 109.8438 109.3875 111.262 107.1114 109.6511 107.9345 102.5567 117.5647 110.6109 107.4372 113.0818 105.6629 105.3399 111.3913 110.7069 110.3911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 6 6 6 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 5 5 5 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 4 4 4 22 22 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 11 22 2 11 22 2 11 22 1 9 17 1 9 17 1 9 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 3 23 24 3 23 24 3 23 52.0083 174.3538 -66.7117 175.4071 -62.2474 56.6871 -67.1793 55.1662 174.1007 -55.7485 -177.9662 65.3975 -178.1918 59.5905 -57.0458 62.5171 -59.7006 -176.3369 175.3792 51.6518 -72.2291 -61.9366 174.336 50.4552 58.1103 -65.6171 170.502 71.1748 -50.0006 -177.4957 -52.4007 -173.5762 58.9288 -168.4329 70.3916 -57.1035 56.8606 178.5812 -63.95 178.626 -59.6535 57.8154 -64.1004 57.6202 175.0891 -70.9357 169.1956 53.2923 50.1241 -69.7446 174.3521 177.0716 57.2029 -58.7005 -53.1612 65.2637 -176.5958 -175.0286 -56.6036 61.5368 67.9767 -173.5984 -55.4579 -72.8995 45.9244 169.1624 51.6889 170.5128 -66.2492 177.152 -64.0241 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.44459999999992 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3.505300 2.810165 2.722396 2.483923 0.000000 3.790808 4.562831 4.351969 2.195697 1.112885 2.846026 2.141270 3.422473 2.869611 2.747400 3.270806 3.090119 1.791238 0.000000 4.681406 2.738664 4.963691 2.182190 3.506632 1.104399 3.987253 2.186886 3.508759 2.791290 4.260843 2.507784 4.356521 3.847085 0.000000 4.728695 3.600949 5.340321 2.184537 2.826379 1.111896 3.354769 2.183272 2.825941 2.770002 4.188161 3.096553 3.850589 2.668748 1.780684 0.000000 2.408666 6.352876 5.429452 3.535754 2.189254 3.979837 1.101980 3.521406 2.199308 4.718326 5.111640 3.857690 2.504361 2.464530 5.033164 4.184596 0.000000 4.313611 5.221278 6.672795 3.519036 3.991664 2.185011 3.502779 1.105985 2.180724 4.734398 6.091558 3.829308 5.022172 4.249800 2.523251 2.502936 4.354390 0.000000 2.928910 4.754548 5.502914 2.837256 3.392941 2.181994 2.856942 1.106610 2.173733 4.262389 5.393801 2.645405 4.189418 4.093879 2.507650 3.097331 3.865504 1.779721 0.000000 3.793555 5.913960 6.437818 3.433219 2.866850 2.834731 2.140903 2.181610 1.111874 4.622232 5.642599 4.087345 3.859339 2.715916 3.836920 2.655705 2.481479 2.490701 3.090007 0.000000 2.919174 6.588728 6.724611 4.006502 3.516568 3.517169 2.173273 2.199854 1.104264 5.473901 6.411882 4.207709 4.316263 3.864846 4.359814 3.844594 2.532632 2.547106 2.500044 1.782744 0.000000 5.427864 2.411070 3.808253 2.191223 2.888364 2.738726 4.266657 4.188645 4.597685 1.108054 2.137222 3.082398 3.321063 2.657817 3.035338 2.489197 4.961316 4.835703 4.760440 4.527502 5.696113 0.000000 6.180909 2.845844 2.421445 3.553885 4.087923 4.736578 5.591432 6.073530 6.410294 2.181015 1.098752 3.837529 3.795005 4.188521 4.865919 4.858690 6.173900 6.912926 6.307370 6.573214 7.436146 2.513236 0.000000 5.025309 3.786557 2.418948 2.949301 2.775679 4.313605 4.257477 5.389242 5.310636 2.174879 1.101996 3.390830 2.272865 2.806684 4.840376 4.394523 4.629824 6.329244 5.707480 5.430121 6.289890 2.472681 1.807045 0.000000 0.9219463 0.4643264 0.3567070 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5460 NPrTT= 25467 LenC2= 5012 LenP2D= 16179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.76D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1691.94459615807 -1691.98534495648 -0.040748798409 -1692.13183006017 -0.146485103684 -1692.14164470274 -0.009814642570 -1692.14581020740 -0.004165504661 -1692.14588309569 -0.000072888296 -1692.14588893406 -0.000005838370 -1692.14615899193 -0.000270057868 -1692.14615951257 -0.000000520639 -1692.14615948073 0.000000031843 -1692.14615964942 -0.000000168687 -1692.14615965253 -0.000000003112 -1692.14615965260 -0.000000000075 -1692.14615965263 -0.000000000030 -1692.14615965264 -0.000000000008 -1692.14615965 15 1.687025089334e+03 -5.931725535420e+03 1.588971541223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.15703176e-01 -5.07644345e-01 -1.54316417e+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 17 17 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002416490 0.020957219 0.029992871 0.020841535 -0.023336142 0.022730992 0.001056114 0.026137096 0.027831833 0.000740542 -0.002301448 0.001693702 0.007578914 0.006174496 -0.004112734 0.000154852 -0.005703606 0.007056466 -0.007203222 -0.003566812 -0.029122545 -0.003358351 -0.005984357 0.005307954 -0.010614180 -0.004693930 -0.000325395 -0.013813154 0.009326923 -0.019132284 0.011121570 -0.011873028 -0.032702351 0.001206057 -0.003241713 -0.009655387 -0.003013179 -0.002137143 0.000068137 -0.001777410 -0.002596934 -0.001405561 0.000528197 0.002599792 -0.001426986 -0.000452671 0.000263799 -0.004181511 0.003862108 -0.004486319 0.004340792 -0.000560377 -0.000176194 -0.000914292 0.000489126 0.000222164 -0.002237900 0.002337534 0.000207034 -0.001508727 0.001799616 0.001823498 -0.001360466 -0.000428496 0.005736559 0.005859890 -0.006983173 -0.000830963 0.000153991 -0.001095459 -0.002519991 0.003049511 0.032702351 0.010521992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1692.15799965025 -1692.15899473697 -0.000995086726 -1692.15899467103 0.000000065945 -1692.15900137463 -0.000006703607 -1692.15938185895 -0.000380484318 -1692.15938220842 -0.000000349464 -1692.15938223880 -0.000000030383 -1692.15938249292 -0.000000254126 -1692.15938249849 -0.000000005569 -1692.15938249878 -0.000000000284 -1692.15938249882 -0.000000000041 -1692.15938249883 -0.000000000006 -1692.15938250 12 1.686527325641e+03 -5.881652613842e+03 1.564253959410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.693103 -100.687601 -100.678218 -9.981964 -9.972092 -9.969659 -9.923953 -9.921464 -9.912313 -9.901314 -9.900427 -9.171707 -9.166391 -9.157031 -6.997711 -6.991960 -6.983770 -6.983460 -6.982249 -6.978714 -6.978402 -6.969429 -6.969370 -0.810589 -0.786179 -0.755100 -0.728217 -0.698782 -0.670845 -0.658662 -0.588130 -0.560131 -0.529881 -0.501811 -0.458392 -0.439804 -0.423069 -0.414153 -0.403926 -0.395679 -0.390047 -0.358276 -0.351924 -0.350220 -0.337905 -0.321602 -0.313083 -0.294137 -0.289015 -0.283145 -0.262282 -0.259113 -0.254667 -0.251082 -0.247516 -0.245576 -0.048259 -0.030569 -0.024402 0.071284 0.078044 0.088698 0.097423 0.100863 0.117408 0.120354 0.133589 0.139620 0.150623 0.157039 0.166380 0.168954 0.175798 0.181620 0.196279 0.205045 0.209721 0.213459 0.213928 0.244688 0.260883 0.278862 0.286783 0.294378 0.313853 0.325097 0.328670 0.339712 0.351737 0.361571 0.368033 0.388367 0.408562 0.431924 0.438860 0.440822 0.459684 0.474614 0.487861 0.506460 0.526624 0.569146 0.615511 0.619659 0.634484 0.671705 0.693257 0.709100 0.719868 0.731802 0.752927 0.771972 0.775721 0.797723 0.827693 0.835017 0.894443 0.934189 0.945148 0.977159 0.984549 1.016276 1.032041 1.051175 1.098116 1.108795 1.120047 1.133226 1.145805 1.161075 1.185052 1.197628 1.225356 1.261778 1.333285 1.418275 1.460743 5.884345 5.906296 5.913445 5.922348 5.928560 5.930620 5.939416 5.947953 5.961036 8.671413 8.689978 8.726883 22.413108 22.505777 22.577606 22.581218 22.619438 22.648457 22.662215 22.676984 217.545779 217.564776 217.607169 137.017124 137.017045 137.017086 15.958754 15.957286 15.959425 15.958269 15.956780 15.957537 15.957584 15.957920 21.398413 21.398220 21.398154 20.479534 20.479848 20.497566 20.498064 20.480264 20.496887 20.497513 20.496875 20.496932 1.748729 1.880743 2.704875 2.389017 1.807416 2.053903 2.064642 1.588810 1.450128 1.574368 1.292227 0.981905 1.209718 1.131801 1.202052 1.091916 1.244688 1.531340 1.237653 1.486153 1.573218 1.656173 1.645551 1.304786 1.341304 1.425431 1.427587 2.349532 2.247517 2.308032 2.402078 2.316535 2.260755 2.464648 2.379319 2.432566 1.224600 1.199960 1.091448 1.216656 1.177551 1.082836 1.035056 1.311545 1.308316 1.313398 1.315379 1.400283 1.350336 1.371845 1.542479 1.274813 1.217934 1.402706 1.509543 1.235724 1.586244 1.527386 1.332159 1.497786 1.608851 1.596752 1.568791 1.482367 1.422518 1.818037 1.975607 1.625968 1.948082 2.109057 2.249057 2.148751 2.597100 2.413913 2.179774 2.570054 2.313456 1.933279 2.461882 2.983923 3.059182 2.666967 2.232426 2.932651 2.868691 3.145965 2.775220 3.163225 2.811977 2.652529 2.916830 2.854514 3.067563 3.146082 3.172527 3.211134 3.241619 3.139932 3.247866 3.244973 3.276303 2.757334 2.749128 2.910958 2.778430 2.823376 2.815367 2.811895 2.808060 2.802714 2.821581 2.837011 2.934213 2.984879 16.527595 16.557407 16.528983 16.533214 16.533786 16.527558 16.529721 16.556686 16.546446 34.766081 34.766304 34.786028 57.417895 57.413455 57.407423 57.404058 57.394917 57.368093 57.384760 57.384167 561.728482 561.737933 561.788437 1.686527325641D+03 PT744.300S 2018-02-15T14:20:08.000+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 Cl Cl Cl C C C C C C C C H H H H H H H H H H H H H -0.034061 -0.004134 0.014911 0.047651 -0.451938 -0.424392 -0.441414 -0.414664 -0.386701 -0.458970 -0.642995 0.294734 0.266522 0.208903 0.232890 0.190994 0.281820 0.207984 0.226315 0.201975 0.237026 0.285098 0.294401 0.268046 0.00000 -9.96966 -9.92395 -9.92146 -9.91231 -9.90131 -9.90043 -9.17171 -9.16639 -9.15703 -6.99771 -6.99196 -6.98377 -6.98346 -6.98225 -6.97871 -6.97840 -6.96943 -6.96937 -0.81059 -0.78618 -0.75510 -0.72822 -0.69878 -0.67085 -0.65866 -0.58813 -0.56013 -0.52988 -0.50181 -0.45839 -0.43980 -0.42307 -0.41415 -0.40393 -0.39568 -0.39005 -0.35828 -0.35192 -0.35022 -0.33791 -0.32160 -0.31308 -0.29414 -0.28901 -0.28314 -0.26228 -0.25911 -0.25467 -0.25108 -0.24752 -0.24558 -0.04826 -0.03057 -0.02440 0.07128 0.07804 0.08870 0.09742 0.10086 0.11741 0.12035 0.13359 0.13962 0.15062 0.15704 0.16638 0.16895 0.17580 0.18162 0.19628 0.20505 0.20972 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22404 0.97402 1.01225 1.07769 0.93634 1.80240 1.79712 1.78798 0.22783 0.22839 0.22909 0.91326 0.84439 0.72878 0.98663 0.89543 0.68124 0.74383 1.22403 0.97421 1.01178 1.08177 0.93131 1.79702 1.79590 1.79444 0.22817 0.22839 0.22847 0.84578 0.83034 0.81244 0.87144 0.85129 0.80253 0.74383 1.22403 0.97409 1.01209 1.08449 0.92680 1.80299 1.79411 1.79016 0.22764 0.22839 0.22863 0.92246 0.80912 0.75973 0.97847 0.81578 0.71203 1.17432 0.81412 0.72360 0.54443 0.82949 0.87562 0.91448 -0.06715 -0.00993 0.14302 1.17428 0.81418 0.72172 0.64132 0.85903 0.91837 0.88725 0.04900 0.21052 0.17442 1.17429 0.81421 0.72104 0.64118 0.87225 0.87280 0.91528 0.07774 0.13909 0.19328 1.17457 0.81392 0.72709 0.77266 0.90955 0.86851 0.73305 0.11401 0.13643 0.13745 1.17428 0.81426 0.72160 0.63272 0.86064 0.89958 0.90173 0.07500 0.15258 0.16991 1.17429 0.81425 0.72475 0.61590 0.90575 0.85276 0.90325 0.16151 0.05070 0.17912 1.17456 0.81390 0.72709 0.75287 0.85786 0.82764 0.83587 0.08914 0.09854 0.21554 1.17444 0.81408 0.72756 0.79646 0.96434 0.83117 0.79881 0.24788 0.11738 0.13022 0.50818 0.20246 0.51287 0.21900 0.50982 0.28851 0.51182 0.25160 0.51280 0.30732 0.51456 0.20923 0.51440 0.27920 0.51083 0.26131 0.50972 0.29431 0.51202 0.24730 0.50863 0.21696 0.50748 0.19938 0.50916 0.22200 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl C C C C C C C C H H H H H H H H H H H H H -0.090707 -0.053147 -0.034836 0.057988 -0.450098 -0.421162 -0.387243 -0.402300 -0.382297 -0.393006 -0.602330 0.289364 0.268124 0.201670 0.236579 0.179882 0.276211 0.206408 0.227858 0.195967 0.240677 0.274411 0.293140 0.268846 0.00000 -5.99049571e-01 -6.04820008e-01 -1.78110586e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5226 -1.5373 -4.5271 5.0176 -91.4382 -94.7248 -85.2608 4.0395 -2.9131 -3.4203 -0.9636 -4.2502 5.2138 4.0395 -2.9131 -3.4203 -72.8504 -51.5378 -47.2387 -27.1345 -20.8142 -39.9956 -15.5958 -13.5404 -20.6917 4.1938 -2473.1501 -1189.2044 -397.5310 58.1364 -36.0333 52.0179 -43.5710 -7.7595 -31.4757 -652.1043 -471.4170 -250.1651 -33.4142 5.3794 15.4917 0 -1692.1593825 4.449E-9 9.892E-5 -0.7164109,-3.1599316,3.8763425,3.0032576,-2.1658286,-2.5428783 C01 [X(C8H13Cl3)] -0.5990496 -0.60482 -1.7811059 @ 0.000003843 0.000020556 0.000074749 -0.000038976 0.000045476 -0.000027631 0.000025547 -0.000152664 -0.000179487 0.000049857 -0.000012162 0.000039081 -0.000345440 -0.000002852 0.000059852 -0.000033166 0.000093218 0.000005542 0.000113119 -0.000209209 -0.000073280 0.000039525 0.000038937 -0.000011750 0.000185149 0.000223983 -0.000064141 0.000257755 -0.000032935 -0.000096797 -0.000176582 0.000085668 0.000401225 -0.000045634 -0.000013296 -0.000024094 0.000036111 0.000008299 -0.000033936 0.000069751 0.000038617 0.000014496 -0.000016452 -0.000035254 0.000007681 0.000009821 -0.000017853 0.000008532 -0.000030947 -0.000012121 0.000000367 -0.000045689 0.000001330 0.000035916 -0.000010617 -0.000019744 0.000051226 -0.000077665 -0.000042171 0.000016114 -0.000026332 0.000002025 0.000000098 -0.000081897 0.000033329 -0.000009010 0.000053595 0.000015625 -0.000088515 0.000085324 -0.000056802 -0.000106237 202.44459999999992 AuxInfo=1/0/N:8,6,9,5,11,4,7,10,3,1,2/rA:24ClClClCCCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s4;s3s10;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000252934 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.44459999999992 0 1 AuxInfo=1/0/N:8,6,9,5,11,4,7,10,3,1,2/rA:24ClClClCCCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s4;s3s10;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14877.inp" -scrdir="/scratch/" chk=000252934-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 000252934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000513 0.000128 0.015162 0.004495 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.237542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.7119549842 160 352 160 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.44459999999992 AuxInfo=1/0/N:8,6,9,5,11,4,7,10,3,1,2/rA:24ClClClCCCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s4;s3s10;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.881800 0.000000 4.662509 3.548873 0.000000 3.358780 2.831640 3.284073 0.000000 2.819120 4.244168 3.676127 1.556354 0.000000 3.960487 3.234909 4.756959 1.551198 2.550578 0.000000 1.924518 5.408561 4.827814 2.578336 1.537710 2.972912 0.000000 3.336240 4.637515 5.654426 2.562797 2.987914 1.545038 2.553063 0.000000 2.819988 5.615482 5.905676 3.011409 2.573510 2.550998 1.534136 1.543860 0.000000 4.729677 1.913982 2.849072 1.540181 2.535049 2.555894 3.920356 3.930841 4.425119 0.000000 5.099806 2.790760 1.881465 2.621734 3.036482 3.964996 4.519831 5.179080 5.412875 1.525427 0.000000 2.930958 2.954776 2.889166 1.107248 2.167598 2.182856 2.858073 2.821258 3.395211 2.156536 2.908335 0.000000 2.891743 4.553158 3.046949 2.206619 1.103797 3.515969 2.161860 3.972220 3.505299 2.810165 2.722396 2.483922 0.000000 3.790808 4.562832 4.351970 2.195697 1.112886 2.846027 2.141270 3.422473 2.869611 2.747400 3.270806 3.090120 1.791237 0.000000 4.681407 2.738665 4.963691 2.182191 3.506632 1.104400 3.987253 2.186886 3.508759 2.791290 4.260843 2.507785 4.356521 3.847085 0.000000 4.728695 3.600949 5.340322 2.184537 2.826379 1.111896 3.354769 2.183272 2.825941 2.770003 4.188162 3.096553 3.850589 2.668749 1.780684 0.000000 2.408666 6.352876 5.429452 3.535754 2.189254 3.979837 1.101980 3.521406 2.199308 4.718326 5.111640 3.857690 2.504360 2.464530 5.033164 4.184596 0.000000 4.313611 5.221278 6.672795 3.519036 3.991663 2.185010 3.502780 1.105985 2.180725 4.734398 6.091558 3.829309 5.022171 4.249800 2.523251 2.502936 4.354391 0.000000 2.928910 4.754548 5.502914 2.837255 3.392941 2.181993 2.856942 1.106610 2.173732 4.262388 5.393800 2.645405 4.189418 4.093879 2.507649 3.097331 3.865503 1.779721 0.000000 3.793555 5.913960 6.437818 3.433218 2.866849 2.834731 2.140903 2.181609 1.111874 4.622232 5.642598 4.087345 3.859338 2.715916 3.836920 2.655705 2.481479 2.490701 3.090006 0.000000 2.919174 6.588728 6.724611 4.006501 3.516568 3.517169 2.173273 2.199853 1.104264 5.473900 6.411881 4.207708 4.316263 3.864846 4.359814 3.844594 2.532633 2.547106 2.500043 1.782744 0.000000 5.427865 2.411070 3.808253 2.191223 2.888364 2.738727 4.266657 4.188645 4.597685 1.108055 2.137222 3.082399 3.321063 2.657817 3.035339 2.489198 4.961317 4.835703 4.760440 4.527502 5.696114 0.000000 6.180910 2.845844 2.421445 3.553885 4.087923 4.736579 5.591431 6.073531 6.410294 2.181015 1.098752 3.837530 3.795005 4.188521 4.865920 4.858691 6.173900 6.912927 6.307370 6.573214 7.436146 2.513236 0.000000 5.025310 3.786557 2.418948 2.949301 2.775679 4.313605 4.257477 5.389242 5.310636 2.174878 1.101996 3.390830 2.272865 2.806684 4.840376 4.394523 4.629824 6.329244 5.707480 5.430120 6.289890 2.472681 1.807045 0.000000 C8H13Cl3 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 0 202.44459999999992 AuxInfo=1/0/N:8,6,9,5,11,4,7,10,3,1,2/rA:24ClClClCCCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s4;s3s10;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9219464 0.4643263 0.3567070 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= 5460 NPrTT= 25467 LenC2= 5012 LenP2D= 16179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.76D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1691.96931988476 -1692.00261979697 -0.033299912211 -1692.13902379506 -0.136403998093 -1692.14981725213 -0.010793457062 -1692.15911160860 -0.009294356471 -1692.15919425439 -0.000082645795 -1692.15921120912 -0.000016954728 -1692.15921243049 -0.000001221370 -1692.15931136102 -0.000098930526 -1692.15931161740 -0.000000256381 -1692.15931160067 0.000000016725 -1692.15931164334 -0.000000042671 -1692.15931164469 -0.000000001342 -1692.15931164480 -0.000000000111 -1692.15931164481 -0.000000000015 -1692.15931164483 -0.000000000022 -1692.15931164 16 1.686527452782e+03 -5.881652839711e+03 1.564254120300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047380. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.77D-15 1.33D-09 XBig12= 1.14D+02 3.49D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.77D-15 1.33D-09 XBig12= 8.05D+00 4.21D-01. 72 vectors produced by pass 2 Test12= 7.77D-15 1.33D-09 XBig12= 4.11D-02 2.75D-02. 72 vectors produced by pass 3 Test12= 7.77D-15 1.33D-09 XBig12= 1.74D-05 3.42D-04. 40 vectors produced by pass 4 Test12= 7.77D-15 1.33D-09 XBig12= 1.56D-09 3.82D-06. 3 vectors produced by pass 5 Test12= 7.77D-15 1.33D-09 XBig12= 8.08D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.037 3.052 109.913 2.875 -4.731 99.499 156.980 12.418 181.054 10.412 -22.107 191.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT865.800S 2018-02-15T14:23:49.000+01:00 -100.69309 -100.68762 -100.67820 -9.98197 -9.97209 -9.96965 -9.92396 -9.92147 -9.91231 -9.90132 -9.90043 -9.17169 -9.16641 -9.15702 -6.99770 -6.99198 -6.98376 -6.98345 -6.98223 -6.97873 -6.97842 -6.96941 -6.96935 -0.81059 -0.78617 -0.75510 -0.72822 -0.69879 -0.67084 -0.65866 -0.58813 -0.56013 -0.52988 -0.50181 -0.45840 -0.43980 -0.42307 -0.41415 -0.40393 -0.39568 -0.39004 -0.35827 -0.35192 -0.35022 -0.33791 -0.32160 -0.31309 -0.29414 -0.28902 -0.28315 -0.26227 -0.25911 -0.25467 -0.25108 -0.24751 -0.24556 -0.04826 -0.03056 -0.02440 0.07129 0.07804 0.08870 0.09742 0.10087 0.11740 0.12035 0.13359 0.13962 0.15062 0.15705 0.16638 0.16895 0.17580 0.18162 0.19627 0.20504 0.20972 0.21346 0.21393 0.24468 0.26088 0.27886 0.28678 0.29438 0.31386 0.32511 0.32867 0.33972 0.35174 0.36155 0.36804 0.38837 0.40858 0.43193 0.43886 0.44082 0.45969 0.47461 0.48786 0.50645 0.52662 0.56915 0.61555 0.61969 0.63447 0.67173 0.69326 0.70910 0.71992 0.73183 0.75293 0.77197 0.77575 0.79772 0.82770 0.83500 0.89445 0.93418 0.94516 0.97716 0.98454 1.01630 1.03205 1.05117 1.09812 1.10879 1.12005 1.13322 1.14581 1.16107 1.18505 1.19764 1.22535 1.26178 1.33329 1.41826 1.46074 5.88438 5.90628 5.91352 5.92235 5.92858 5.93064 5.93944 5.94797 5.96104 8.67142 8.68998 8.72687 22.41310 22.50578 22.57760 22.58122 22.61943 22.64846 22.66221 22.67697 217.54579 217.56479 217.60716 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl C C C C C C C C H H H H H H H H H H H H H -0.090775 -0.053182 -0.034895 0.057957 -0.450121 -0.421332 -0.387091 -0.402133 -0.382432 -0.392866 -0.602296 0.289383 0.268144 0.201690 0.236575 0.179916 0.276165 0.206404 0.227834 0.195978 0.240695 0.274402 0.293122 0.268857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl C C C C C C C C -0.090775 -0.053182 -0.034895 0.347340 0.019713 -0.004841 -0.110926 0.032105 0.054242 -0.118463 -0.040317 0.00000 5.33760476e-01 -8.07082429e-01 1.72074090e+00 1.13037134e+02 3.05164386e+00 1.09912674e+02 2.87479904e+00 -4.73072333e+00 9.94990559e+01 -17.4198 -11.9207 -0.0016 0.0013 0.0021 3.2143 38.0192 53.7520 90.2390 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 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