Gaussian 09 GINC-KIMIK2033 CBGUSER 000255885 EM64L-G09RevD.01 12-Feb-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 182.50046099999992 0 1 AuxInfo=1/0/N:11,8,9,10,6,7,5,1,4,3,2/E:(2,3)/CRV:9.1,11.4/rA:27ClP4OO1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s2s6;s5;s5;s3;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26874.inp" -scrdir="/scratch/" chk=000255885.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 000255885 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 35 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 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 1.0078250 3 1 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 2 2 3 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 7 10 6 8 9 12 7 13 14 15 16 17 18 19 20 21 22 11 23 24 25 26 27 2.0377 1.652 1.4788 1.852 1.4576 1.5487 1.5331 1.5341 1.1184 1.5259 1.1124 1.1113 1.1112 1.1117 1.0955 1.0959 1.095 1.0957 1.0954 1.0956 1.5162 1.11 1.1078 1.0971 1.0993 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 6 6 6 8 8 9 5 5 5 7 7 13 2 2 2 6 6 15 5 5 5 17 17 18 5 5 5 20 20 21 3 3 3 11 11 23 10 10 10 25 25 26 2 2 2 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 7 4 7 7 10 8 9 12 9 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 101.382 111.6628 102.2271 116.2873 101.3334 121.2769 116.4733 111.3088 109.7533 108.5103 110.4317 108.4753 108.2805 111.3596 108.5125 108.6362 110.8462 111.415 105.8706 108.803 110.0119 110.5143 111.0855 111.1071 105.2953 111.2525 111.6972 111.6178 107.2348 107.4384 107.3593 111.8153 111.6703 111.2051 107.4585 107.1534 107.2868 111.1388 100.2018 110.1915 112.1472 112.842 109.6208 111.1429 113.0248 111.4354 106.8162 107.2065 106.891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 7 1 1 1 3 3 3 4 4 4 2 2 2 8 8 8 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 8 8 8 12 12 12 5 5 5 13 13 13 14 14 14 3 3 3 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 3 3 3 7 7 7 7 7 7 7 7 7 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 6 15 16 6 15 16 6 15 16 11 23 24 7 13 14 7 13 14 7 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 15 16 2 15 16 2 15 16 25 26 27 25 26 27 25 26 27 -88.3782 32.915 166.5114 70.216 -167.8818 -52.031 174.6567 -63.4411 52.4097 -54.784 67.1182 -177.031 76.1773 -165.1204 -49.6712 70.6336 -167.0967 -52.4344 -166.8047 -44.535 70.1273 -48.6609 73.6089 -171.7288 -179.1476 61.0572 -59.1473 58.6823 -61.1129 178.6825 -59.8324 -179.6275 60.1679 -60.4265 60.0234 179.8342 62.6537 -176.8964 -57.0856 -178.7128 -58.2629 61.5479 179.1353 57.8879 -58.9773 58.2227 -63.0246 -179.8899 -59.4012 179.3514 62.4862 157.107 -82.8012 37.5975 45.8598 165.9516 -73.6497 -78.5312 41.5606 161.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 5671 NPrTT= 26842 LenC2= 5157 LenP2D= 16229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.72D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00278 0.00321 0.00357 0.00375 0.00478 0.00530 0.01769 0.03612 0.03700 0.03728 0.04771 0.04851 0.04880 0.05037 0.05280 0.05379 0.05444 0.05524 0.05565 0.05595 0.05745 0.05805 0.06721 0.08225 0.08381 0.10391 0.11745 0.12059 0.12164 0.14000 0.14834 0.15745 0.15943 0.16002 0.16004 0.16006 0.16041 0.16047 0.16166 0.16320 0.16647 0.16961 0.17547 0.20079 0.21666 0.22037 0.22622 0.23332 0.24319 0.25251 0.28600 0.29212 0.29519 0.29860 0.30877 0.31797 0.32384 0.32462 0.32511 0.32571 0.32788 0.33012 0.33641 0.33859 0.34000 0.34152 0.34178 0.34197 0.34240 0.34318 0.34696 0.37020 0.42627 0.64717 RFO step: Lambda=-7.14524769D-09. 1 2 0.00082393 0.00000046 0.00000034 0.00000001 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 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 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 4.36210 3.25830 3.00585 3.52839 2.83044 2.93771 2.92441 2.92336 2.10011 2.91280 2.09329 2.09354 2.09067 2.08181 2.08880 2.09211 2.08924 2.09181 2.08955 2.08894 2.89137 2.08329 2.09068 2.09034 2.08480 2.08425 1.82183 1.95781 1.77222 2.02081 1.77168 2.08434 2.08673 1.95934 1.91188 1.88399 1.93079 1.89043 1.88522 1.96284 1.90058 1.90539 1.91082 1.91297 1.86882 1.95754 1.83727 1.84712 1.94634 1.96853 1.89964 1.93050 1.93011 1.96287 1.88030 1.87330 1.88370 1.93294 1.94540 1.93635 1.88223 1.88021 1.88427 1.95002 1.79128 1.89868 1.95391 1.95232 1.91048 1.90775 1.94567 1.93470 1.88928 1.89245 1.89269 -1.58203 0.57905 2.86423 1.22896 -2.93461 -0.92443 3.10478 -1.05878 0.95139 -0.93313 1.18649 -3.08652 1.45554 -2.73129 -0.70833 1.08938 -3.07268 -1.03783 -3.04158 -0.92046 1.11439 -0.99289 1.12823 -3.12010 3.10074 1.01915 -1.08815 0.95917 -1.12243 3.05346 -1.10395 3.09765 0.99035 -1.08945 1.00616 3.10665 1.07953 -3.10805 -1.00756 -3.13736 -1.04176 1.05873 3.01085 0.95507 -1.18874 0.89558 -1.16020 2.97917 -1.14943 3.07797 0.93416 3.03363 -1.16164 0.94860 1.03551 3.12343 -1.04952 -1.11615 0.97177 3.08201 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00006 0.00004 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00008 -0.00002 0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00033 0.00026 0.00034 0.00002 0.00008 0.00005 0.00004 0.00010 0.00007 0.00011 0.00017 0.00014 0.00056 0.00055 0.00053 -0.00013 -0.00009 -0.00012 -0.00013 -0.00009 -0.00012 -0.00014 -0.00010 -0.00013 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00013 -0.00011 -0.00010 -0.00011 0.00021 0.00016 0.00018 0.00021 0.00015 0.00017 0.00020 0.00014 0.00016 0.00013 0.00016 0.00014 0.00011 0.00013 0.00012 0.00016 0.00018 0.00017 -0.00010 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00007 0.00007 0.00006 0.00003 0.00003 0.00001 0.00008 0.00008 0.00006 0.00004 0.00004 0.00002 0.00044 0.00045 0.00043 0.00015 0.00013 0.00012 0.00017 0.00015 0.00014 0.00016 0.00014 0.00013 -0.00006 -0.00005 -0.00006 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00014 0.00014 0.00014 0.00014 0.00015 0.00015 0.00014 0.00014 0.00014 0.00004 0.00004 0.00005 0.00006 0.00006 0.00007 0.00002 0.00002 0.00003 0.00000 0.00011 0.00003 0.00001 0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00009 -0.00001 0.00000 -0.00001 0.00006 -0.00009 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00004 0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00040 0.00033 0.00040 0.00005 0.00011 0.00006 0.00012 0.00018 0.00013 0.00015 0.00021 0.00016 0.00100 0.00100 0.00097 0.00002 0.00004 0.00000 0.00003 0.00006 0.00002 0.00002 0.00005 0.00000 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00012 -0.00012 -0.00012 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 0.00035 0.00030 0.00032 0.00035 0.00029 0.00032 0.00033 0.00028 0.00030 0.00017 0.00019 0.00019 0.00017 0.00019 0.00018 0.00018 0.00021 0.00020 4.36210 3.25842 3.00587 3.52840 2.83047 2.93774 2.92438 2.92337 2.10010 2.91277 2.09329 2.09354 2.09067 2.08182 2.08881 2.09211 2.08924 2.09180 2.08955 2.08894 2.89136 2.08330 2.09069 2.09034 2.08479 2.08425 1.82190 1.95772 1.77221 2.02080 1.77167 2.08440 2.08663 1.95936 1.91187 1.88396 1.93080 1.89044 1.88523 1.96287 1.90055 1.90535 1.91084 1.91300 1.86882 1.95753 1.83730 1.84710 1.94638 1.96853 1.89959 1.93051 1.93012 1.96289 1.88029 1.87329 1.88368 1.93294 1.94540 1.93636 1.88223 1.88020 1.88426 1.94998 1.79130 1.89868 1.95391 1.95236 1.91044 1.90774 1.94569 1.93472 1.88929 1.89243 1.89266 -1.58164 0.57938 2.86462 1.22901 -2.93449 -0.92437 3.10490 -1.05860 0.95152 -0.93298 1.18670 -3.08636 1.45654 -2.73029 -0.70737 1.08940 -3.07264 -1.03783 -3.04155 -0.92040 1.11441 -0.99287 1.12828 -3.12010 3.10068 1.01910 -1.08820 0.95910 -1.12249 3.05340 -1.10403 3.09757 0.99027 -1.08956 1.00604 3.10653 1.07943 -3.10815 -1.00766 -3.13745 -1.04185 1.05864 3.01121 0.95537 -1.18842 0.89593 -1.15990 2.97949 -1.14910 3.07825 0.93446 3.03380 -1.16145 0.94879 1.03568 3.12362 -1.04934 -1.11597 0.97197 3.08220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.003790 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.833238e-09 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 1 2 2 2 3 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 7 10 6 8 9 12 7 13 14 15 16 17 18 19 20 21 22 11 23 24 25 26 27 2.3083 1.7242 1.5906 1.8671 1.4978 1.5546 1.5475 1.547 1.1113 1.5414 1.1077 1.1079 1.1063 1.1016 1.1053 1.1071 1.1056 1.1069 1.1057 1.1054 1.53 1.1024 1.1063 1.1062 1.1032 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 6 6 6 8 8 9 5 5 5 7 7 13 2 2 2 6 6 15 5 5 5 17 17 18 5 5 5 20 20 21 3 3 3 11 11 23 10 10 10 25 25 26 2 2 2 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 7 4 7 7 10 8 9 12 9 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 104.3833 112.1743 101.5409 115.7837 101.5098 119.424 119.5606 112.2622 109.5427 107.9446 110.6262 108.3139 108.0154 112.4626 108.895 109.1709 109.482 109.6052 107.0758 112.1586 105.268 105.8323 111.5172 112.7883 108.8414 110.6095 110.5874 112.4642 107.7333 107.3324 107.9278 110.7494 111.4629 110.9446 107.8439 107.728 107.9606 111.7279 102.6327 108.7862 111.9506 111.8594 109.4625 109.3059 111.4785 110.8503 108.2476 108.4293 108.443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 7 1 1 1 3 3 3 4 4 4 2 2 2 8 8 8 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 8 8 8 12 12 12 5 5 5 13 13 13 14 14 14 3 3 3 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 3 3 3 7 7 7 7 7 7 7 7 7 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 10 10 10 6 15 16 6 15 16 6 15 16 11 23 24 7 13 14 7 13 14 7 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 15 16 2 15 16 2 15 16 25 26 27 25 26 27 25 26 -90.6438 33.1771 164.108 70.4141 -168.1405 -52.9662 177.8907 -60.6639 54.5104 -53.4643 67.9811 -176.8446 83.3964 -156.4913 -40.5846 62.4171 -176.0517 -59.4631 -174.2697 -52.7385 63.8501 -56.8883 64.6428 -178.7685 177.6595 58.393 -62.3461 54.9561 -64.3103 174.9505 -63.2515 177.4821 56.7429 -62.4206 57.6486 177.9977 61.8528 -178.0779 -57.7289 -179.7577 -59.6884 60.6606 172.5092 54.7216 -68.1099 51.3132 -66.4745 170.6941 -65.8575 176.3548 53.5234 173.814 -66.557 54.3507 59.3302 178.9591 -60.1331 -63.9508 55.6782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.50046099999992 AuxInfo=1/0/N:11,8,9,10,6,7,5,1,4,3,2/E:(2,3)/CRV:9.1,11.4/rA:27ClP4OO1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s2s6;s5;s5;s3;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.037721 0.000000 2.865297 1.651961 0.000000 2.926385 1.478763 2.660725 0.000000 4.793894 4.174907 5.251061 4.831105 0.000000 3.436289 2.753201 4.060781 3.355629 1.548658 0.000000 3.029984 1.852019 2.713194 2.908682 2.539319 1.525912 0.000000 4.965809 4.794782 5.625911 5.765415 1.533135 2.544497 3.130071 0.000000 5.733821 5.256363 6.540188 5.609661 1.534056 2.521413 3.870247 2.519106 0.000000 3.585576 2.645816 1.457596 3.049178 6.615292 5.328107 4.088237 7.057867 7.823508 0.000000 3.309301 3.270981 2.453058 3.670621 7.317676 5.945514 4.877882 7.610046 8.460015 1.516215 0.000000 5.420372 4.423966 5.292229 5.038363 1.118445 2.179232 2.683743 2.165226 2.163471 6.650580 7.552768 0.000000 3.877955 2.928930 4.390812 3.005076 2.174795 1.112396 2.184930 3.483764 2.623731 5.485560 6.164220 2.588411 0.000000 2.918493 2.948110 4.345133 3.583091 2.175625 1.111324 2.191297 2.714990 2.833218 5.541165 5.877110 3.089777 1.774430 0.000000 4.027204 2.464405 2.956234 3.265186 2.786416 2.187055 1.111206 3.539420 4.116515 4.266652 5.331108 2.460867 2.562692 3.118690 0.000000 3.105563 2.471607 2.869794 3.790221 2.795629 2.187691 1.111686 2.799954 4.261750 4.320460 4.980866 2.990024 3.115244 2.567663 1.767020 0.000000 6.056446 5.833776 6.597263 6.772635 2.183610 3.504972 4.097012 1.095478 2.768226 8.044082 8.650447 2.509740 4.327328 3.739817 4.322449 3.748550 0.000000 4.710388 4.976627 5.917817 5.940805 2.189490 2.819913 3.576727 1.095916 2.794443 7.297338 7.640780 3.095010 3.757449 2.534739 4.236224 3.215758 1.764234 0.000000 4.683505 4.476868 5.012730 5.643147 2.187831 2.803244 2.815484 1.095032 3.484277 6.463002 7.035603 2.517113 3.854225 3.040780 3.189855 2.150948 1.765828 1.765286 0.000000 5.534495 5.426910 6.816552 5.764312 2.191636 2.787505 4.257138 2.808733 1.095733 8.056911 8.508555 3.094572 2.921922 2.655875 4.740889 4.590876 3.157433 2.639174 3.820429 0.000000 6.030594 5.311767 6.668215 5.384242 2.189604 2.781954 4.115512 3.484358 1.095433 7.850439 8.564641 2.503611 2.426588 3.242986 4.220457 4.742826 3.768919 3.816354 4.343297 1.766585 0.000000 6.705146 6.227214 7.408277 6.643407 2.183956 3.488025 4.698931 2.755283 1.095644 8.738597 9.419465 2.518207 3.663379 3.820974 4.822388 4.953677 2.551449 3.117416 3.766697 1.763297 1.764569 0.000000 4.478633 3.495398 1.982390 4.014900 7.154504 6.008854 4.626504 7.506355 8.459860 1.110022 2.190895 7.063476 6.240779 6.318488 4.625563 4.712641 8.426156 7.838618 6.795772 8.781245 8.521202 9.304532 0.000000 4.064092 2.813422 2.113393 2.659917 6.786150 5.450477 4.348674 7.448351 7.872018 1.107783 2.197757 6.767641 5.382460 5.746174 4.406979 4.827006 8.429634 7.729623 6.969130 8.139645 7.744265 8.818754 1.812500 0.000000 4.361682 4.325459 3.376409 4.587332 8.393175 7.027664 5.926254 8.676876 9.544153 2.168521 1.097086 8.588248 7.214216 6.972364 6.303806 6.009989 9.706210 8.715933 8.065310 9.601128 9.624528 10.502280 2.463636 2.675562 0.000000 2.971299 3.189807 2.938899 3.291755 7.251125 5.783335 4.955787 7.640936 8.241278 2.193454 1.099307 7.596528 5.884184 5.592721 5.527310 5.201450 8.717229 7.572443 7.205806 8.187384 8.288919 9.256150 3.112933 2.483253 1.763489 0.000000 3.003447 3.430415 2.581523 4.185943 7.152567 5.870304 4.794982 7.225281 8.352845 2.174818 1.100573 7.459342 6.274552 5.697104 5.365960 4.663907 8.250340 7.182165 6.582071 8.349812 8.597122 9.267665 2.640940 3.097722 1.768957 1.767143 0.000000 1.7182203 0.3748317 0.3637371 -9.93000 -9.91168 -9.90906 -9.88883 -9.88470 -9.88248 -9.18533 -7.00909 -6.99774 -6.99744 -6.46938 -4.68631 -4.68542 -4.68202 -0.99322 -0.93096 -0.79304 -0.75359 -0.70544 -0.68765 -0.62294 -0.60781 -0.57404 -0.51550 -0.50906 -0.46172 -0.44516 -0.43578 -0.41250 -0.40573 -0.39143 -0.38206 -0.37868 -0.36245 -0.34729 -0.34612 -0.33779 -0.33199 -0.32001 -0.30690 -0.30088 -0.29196 -0.29080 -0.28556 -0.28070 -0.26510 -0.25571 -0.25067 -0.03267 0.01764 0.03234 0.06772 0.07829 0.09552 0.10218 0.10449 0.10736 0.11532 0.11827 0.13208 0.13373 0.15114 0.15643 0.15965 0.16624 0.17773 0.18531 0.18992 0.19926 0.20174 0.20920 0.20996 0.22501 0.24799 0.25255 0.25414 0.27207 0.27476 0.28640 0.30297 0.30784 0.32233 0.32607 0.33284 0.34386 0.35684 0.36415 0.37418 0.40848 0.42314 0.43209 0.46052 0.47089 0.48531 0.50062 0.52207 0.55268 0.57135 0.60977 0.63663 0.64574 0.70374 0.74489 0.74995 0.76524 0.77609 0.81293 0.84824 0.86746 0.88268 0.90520 0.91989 0.95837 0.96727 0.99570 1.00862 1.02314 1.04057 1.05086 1.05436 1.07386 1.08328 1.10872 1.11380 1.12966 1.13579 1.19359 1.22634 1.25939 1.28469 1.31729 1.39269 1.52895 1.66092 4.61118 4.72927 4.81234 5.88063 5.90346 5.94270 6.29452 8.67614 22.47350 22.48847 22.57893 22.61966 22.63585 22.64894 22.66926 41.49231 41.53755 166.66852 217.55295 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70235 -76.48859 -18.79263 -18.74595 -9.95923 -9.93000 -9.91168 -9.90906 -9.88883 -9.88470 -9.88248 -9.18533 -7.00909 -6.99774 -6.99744 -6.46938 -4.68631 -4.68542 -4.68202 -0.99322 -0.93096 -0.79304 -0.75359 -0.70544 -0.68765 -0.62294 -0.60781 -0.57404 -0.51550 -0.50906 -0.46172 -0.44516 -0.43578 -0.41250 -0.40573 -0.39143 -0.38206 -0.37868 -0.36245 -0.34729 -0.34612 -0.33779 -0.33199 -0.32001 -0.30690 -0.30088 -0.29196 -0.29080 -0.28556 -0.28070 -0.26510 -0.25571 -0.25067 -0.03267 0.01764 0.03234 0.06772 0.07829 0.09552 0.10218 0.10449 0.10736 0.11532 0.11827 0.13208 0.13373 0.15114 0.15643 0.15965 0.16624 0.17773 0.18531 0.18992 0.19926 0.20174 0.20920 0.20996 0.22501 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0.00110 0.00242 -0.00471 -0.00150 0.00021 -0.00271 -0.00347 -0.00023 0.00873 -0.01998 0.01322 -0.03413 0.02666 -0.01248 0.00832 -0.00262 -0.00761 -0.00854 0.00297 -0.01784 0.05384 0.10129 0.09019 -0.01092 0.02422 0.01430 -0.11582 -0.00789 0.05871 -0.03642 0.06033 -0.00654 -0.00282 -0.01924 0.01889 -0.00430 0.07985 0.13757 -0.33116 -0.17026 0.29787 -0.55855 -0.19788 -0.01926 -0.17218 0.28077 -0.64948 -0.16224 0.68985 0.63212 -0.10160 0.11353 -0.99213 -1.02582 -0.74991 0.94379 -0.19878 -0.85614 0.09992 -0.00758 0.01014 -0.23383 -0.02461 -0.18292 -0.19572 0.14964 -0.39607 -0.03303 0.04726 0.13500 -0.01026 -0.04291 -0.05279 -0.18518 0.24333 -0.35259 -0.18144 -0.14280 -0.33744 0.16656 -0.07210 -0.21203 0.02282 -0.01407 0.01719 0.24978 -0.01147 0.07168 -0.27495 -0.08460 0.19920 -0.17225 0.14751 -0.52513 -0.11079 -1.20992 0.34988 0.49914 0.07978 0.03062 0.30626 -0.51420 -0.82664 0.14075 0.34737 -0.29737 -0.18338 1.58864 -0.24965 -1.30901 -0.07401 -0.57099 -0.21416 0.32083 0.07865 0.10065 -0.01922 -0.02625 -0.13838 -0.10937 -0.11260 0.03501 0.02368 -0.10786 -0.06228 0.00417 -0.00842 0.01640 0.00359 -0.10488 0.06381 0.00960 -0.13675 0.00531 0.00442 0.00221 -0.00885 -0.01231 0.00419 0.00184 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97414 1.01182 1.08017 0.92538 1.80087 1.80050 1.78787 0.22728 0.22737 0.22797 0.90060 0.89596 0.73819 0.95521 0.93913 0.68112 0.74227 1.22726 0.95422 1.02600 1.02854 0.38088 1.83293 1.83232 1.83027 0.16419 0.16476 0.16424 0.61035 0.58786 0.57231 0.39727 0.21614 0.31897 1.13234 0.85941 0.93223 0.94721 1.01661 1.13420 1.29278 0.25902 0.41450 0.49894 1.13254 0.85913 0.95677 0.99959 1.18694 1.09828 1.10702 0.46835 0.37949 0.38567 1.17434 0.81418 0.72551 0.53763 0.85012 0.87279 0.88453 0.02150 0.04409 0.08196 1.17428 0.81422 0.72051 0.63172 0.85165 0.87911 0.93293 0.03493 0.10730 0.18616 1.17422 0.81418 0.70915 0.77198 0.84543 0.90643 0.94796 0.09291 0.15099 0.31582 1.17423 0.81432 0.72674 0.68235 0.92361 0.91170 0.88591 0.23081 0.20536 0.15818 1.17423 0.81429 0.72624 0.69021 0.89947 0.89512 0.92478 0.19038 0.17627 0.23411 1.17442 0.81424 0.74968 0.58981 0.68041 0.97567 0.92882 0.03886 0.20046 0.11342 1.17420 0.81441 0.72710 0.67007 0.91410 0.93090 0.89110 0.19416 0.21680 0.14511 0.51364 0.29718 0.50974 0.25268 0.50873 0.27303 0.50152 0.21710 0.50068 0.21079 0.51459 0.26329 0.51352 0.27036 0.51754 0.26794 0.51396 0.27170 0.51535 0.26302 0.51501 0.26548 0.51276 0.26491 0.51056 0.24536 0.51097 0.26511 0.51048 0.24153 0.50681 0.25081 1.1339 2.3257 0.0759 2.5885 -71.4608 -86.8960 -86.8118 -3.0585 0.2583 -3.5001 10.2621 -5.1731 -5.0890 -3.0585 0.2583 -3.5001 -7.7427 -77.5949 -3.1761 15.6529 -9.9282 -8.0121 14.7094 -19.5398 1.8139 5.0040 -3242.2580 -487.4194 -505.7696 27.7353 -39.6359 61.6049 -0.9140 -72.4201 -7.3783 -654.8351 -663.1127 -165.0333 -16.4460 -26.3743 5.8619 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 0 182.50046099999992 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2;1/E:(2,3);/CRV:8.1;/rA:27Cl0POO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s5;s5;s3;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308324 0.000000 3.206033 1.724220 0.000000 3.260371 1.590625 2.808724 0.000000 5.066839 4.247772 5.352609 4.900920 0.000000 3.668570 2.834271 4.184656 3.469147 1.554568 0.000000 3.246406 1.867143 2.782788 2.989042 2.573641 1.541386 0.000000 5.319162 4.879944 5.687982 5.890628 1.547529 2.575720 3.105257 0.000000 5.922078 5.350503 6.672435 5.715377 1.546975 2.533519 3.920165 2.544530 0.000000 3.997890 2.786490 1.497807 3.252596 6.759962 5.516140 4.203718 7.176946 8.015873 0.000000 3.790373 3.503669 2.506243 4.014866 7.611498 6.268798 5.071207 7.906512 8.801378 1.530048 0.000000 5.715431 4.469451 5.391727 5.008188 1.111328 2.171703 2.771489 2.170416 2.166005 6.752956 7.788349 0.000000 4.029789 2.943099 4.461851 3.025113 2.181522 1.107722 2.177570 3.520243 2.698558 5.618283 6.433813 2.520959 0.000000 3.133484 3.074684 4.510448 3.787302 2.185208 1.107853 2.179256 2.810064 2.794464 5.804882 6.301084 3.088049 1.781877 0.000000 4.224308 2.407932 2.913651 3.254666 2.805822 2.202450 1.106336 3.429850 4.208426 4.249521 5.380124 2.544893 2.580406 3.109611 0.000000 3.203957 2.412924 2.864878 3.830453 2.927723 2.214703 1.101647 2.874700 4.354341 4.358201 5.059729 3.247717 3.111191 2.516970 1.795780 0.000000 6.418634 5.933800 6.687880 6.884497 2.195645 3.534559 4.117059 1.105347 2.757624 8.176829 8.958696 2.534935 4.355562 3.809982 4.271923 3.902653 0.000000 4.969156 5.029229 5.927671 6.097693 2.196681 2.821444 3.468798 1.107099 2.833471 7.398656 7.928663 3.098050 3.810482 2.602166 4.073119 3.103455 1.786875 0.000000 5.167478 4.596223 5.084904 5.789140 2.219155 2.880502 2.817686 1.105578 3.523038 6.579328 7.337623 2.520574 3.896003 3.221968 3.023588 2.313416 1.781074 1.789273 0.000000 5.665291 5.536275 6.943784 5.954700 2.198132 2.803754 4.265628 2.815383 1.106937 8.278834 8.889321 3.096409 3.058231 2.608788 4.793945 4.577561 3.116708 2.653827 3.854281 0.000000 6.145769 5.382563 6.810158 5.432046 2.206259 2.774977 4.189667 3.517012 1.105741 8.042783 8.881690 2.519197 2.474047 3.150122 4.384469 4.851708 3.779054 3.851425 4.389452 1.788321 0.000000 6.933642 6.320686 7.532167 6.727483 2.199466 3.506745 4.755437 2.784475 1.105418 8.909961 9.750142 2.517643 3.722687 3.812326 4.904058 5.088422 2.537941 3.183973 3.789881 1.786741 1.788418 0.000000 4.931038 3.615417 2.044754 4.150828 7.242773 6.150822 4.722429 7.562170 8.591261 1.102428 2.194868 7.113558 6.315230 6.543645 4.568895 4.777459 8.496323 7.878658 6.845420 8.939912 8.660186 9.408396 0.000000 4.357172 2.876793 2.129485 2.761256 6.873016 5.581098 4.425728 7.512326 8.016412 1.106342 2.196718 6.802805 5.463155 5.941688 4.387133 4.831281 8.502879 7.786683 7.025409 8.326666 7.890858 8.937663 1.803358 0.000000 4.811250 4.487012 3.452203 4.760691 8.647037 7.296171 6.098060 8.983080 9.826365 2.164196 1.106161 8.772564 7.386568 7.356291 6.323219 6.128746 10.027205 9.028942 8.398797 9.935430 9.852575 10.780280 2.524393 2.555014 0.000000 3.128770 3.265151 2.836529 3.619361 7.410912 5.968138 4.981354 7.787416 8.464523 2.189584 1.103227 7.705842 6.062968 5.859362 5.461993 5.053704 8.874392 7.704930 7.354168 8.449913 8.501025 9.470373 3.114916 2.534341 1.790236 0.000000 3.820084 3.879191 2.731791 4.728644 7.693993 6.443108 5.188778 7.770557 8.948753 2.181468 1.102936 7.926360 6.785536 6.402875 5.560315 4.939101 8.804309 7.728644 7.119728 8.989121 9.161495 9.853908 2.551291 3.111212 1.792050 1.789823 0.000000 1.4365600 0.3520906 0.3367878 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 26842 LenC2= 5112 LenP2D= 15973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.70D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1226.84033826339 -1226.56555549108 0.274782772304 -1227.06813755473 -0.502582063644 -1227.26002756882 -0.191890014091 -1227.33783628476 -0.077808715947 -1227.34967023101 -0.011833946244 -1227.35118589474 -0.001515663732 -1227.35125750921 -0.000071614473 -1227.35126094769 -0.000003438479 -1227.35149473076 -0.000233783067 -1227.35149329637 0.000001434390 -1227.35149521326 -0.000001916892 -1227.35149521682 -0.000000003559 -1227.35149524277 -0.000000025954 -1227.35149524327 -0.000000000499 -1227.35149524340 -0.000000000126 -1227.35149524341 -0.000000000011 -1227.35149524 17 1.223852875988e+03 -4.688541780963e+03 1.342188535968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46108220e-01 9.15016573e-01 2.98807754e-02 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 17 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005640268 -0.024857374 0.076575820 0.054289756 0.089544363 0.018549608 -0.004611408 0.025823619 -0.005941901 -0.019863979 -0.091871821 -0.081212800 0.000657728 -0.001593160 -0.003303003 0.011070414 -0.006897827 -0.003366342 0.004535504 0.007298337 -0.001096922 0.000303705 0.003702310 -0.000219589 0.002849940 0.000632464 -0.002530337 -0.015209048 0.018900940 -0.008804801 -0.008302069 -0.005938933 0.007712688 -0.000815990 -0.002976950 0.003051747 -0.002007877 0.003179255 0.000714427 -0.000419317 0.002272749 -0.000848762 -0.004665521 -0.005832772 -0.000039761 -0.007472301 -0.006761178 -0.001460340 0.005819597 0.002975792 -0.000583405 -0.000995936 -0.005580892 0.004698774 -0.003696591 0.006254307 0.001348775 -0.001973436 -0.003829389 0.006147378 -0.001369344 -0.003432665 -0.005919344 0.006183292 0.003035293 0.000285358 -0.005241620 -0.006602859 -0.000799435 -0.000655485 0.000450129 0.001157131 -0.005333282 0.001592443 -0.002936509 0.001928945 -0.002854002 -0.001318741 0.000634589 0.003367819 0.000140286 0.091871821 0.021008004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.39104751069 -1227.39105633912 -0.000008828427 -1227.39105625679 0.000000082330 -1227.39105635598 -0.000000099194 -1227.39105636267 -0.000000006692 -1227.39105636348 -0.000000000811 -1227.39105636351 -0.000000000024 -1227.39105636355 -0.000000000039 -1227.39105636 8 1.222799131516e+03 -4.610273874500e+03 1.303874775777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.684256 -76.493181 -18.806659 -18.763721 -9.966167 -9.943239 -9.917137 -9.915087 -9.895759 -9.890921 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0.903637 0.946946 0.958375 0.976932 1.002535 1.021711 1.033611 1.034694 1.041378 1.067898 1.077736 1.089972 1.113434 1.124181 1.133713 1.170325 1.192041 1.236868 1.247703 1.289817 1.400947 1.456202 1.617570 4.634181 4.688790 4.775563 5.894084 5.919895 5.928630 6.240080 8.608112 22.462419 22.477977 22.568777 22.606537 22.626197 22.634314 22.658833 41.438732 41.483154 166.607451 217.470194 137.017181 106.132420 29.117942 29.118969 15.960547 15.954888 15.960236 15.957813 15.956866 15.957168 15.957029 21.398659 20.481522 20.496744 20.497386 15.605172 14.671476 14.670501 14.673024 2.563445 2.819034 1.481149 2.607724 1.860861 1.516722 1.340818 1.668421 1.521930 1.921739 1.314016 1.455973 1.034441 1.383276 1.148037 1.233111 1.396954 1.300296 1.468836 1.564025 1.327042 1.140974 1.162525 1.438666 1.142646 1.780451 1.421245 1.298471 1.139387 2.163624 2.256223 2.305630 2.225529 2.410797 3.106531 2.698637 2.157820 1.964392 1.267110 1.464934 1.471365 1.069602 1.140284 1.060166 1.139808 1.246363 1.264794 0.882795 1.196325 1.172249 1.004509 1.160807 1.283797 1.095756 1.091651 1.044440 1.222079 1.366749 1.488682 1.522084 1.443985 1.306163 1.336299 1.509414 1.370405 1.431026 1.436192 1.501079 1.833980 1.314012 1.886550 1.749901 1.470352 1.626317 2.662318 2.352269 2.127485 2.491241 2.241543 2.165975 2.526262 2.267288 2.489702 2.576921 2.282049 2.657623 2.539633 2.994147 3.126242 2.809811 2.771740 2.838283 2.983197 2.785195 2.894092 3.010668 2.981482 2.785660 3.117704 2.991355 2.972904 3.088787 2.968557 2.816053 2.571187 2.779416 2.547826 2.665240 2.624030 2.711216 2.616078 2.583342 2.676660 2.696705 2.758971 2.608389 2.723059 2.872767 4.864089 5.054603 11.444079 11.511304 11.487173 16.519337 16.542114 16.536349 25.461050 34.725184 57.406435 57.415386 57.404823 57.381322 57.397719 57.390516 57.370744 105.851036 105.848236 431.438049 561.636752 1.222799131516D+03 PT1253.800S 2018-02-12T21:48:26.000+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 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68426 -76.49318 -18.80666 -18.76372 -9.96617 -9.94324 -9.91714 -9.91509 -9.89576 -9.89092 -9.88908 -9.16256 -6.98683 -6.97577 -6.97541 -6.46516 -4.68230 -4.68186 -4.67915 -0.96104 -0.89545 -0.75833 -0.73161 -0.70404 -0.68979 -0.62222 -0.61075 -0.57563 -0.51591 -0.51425 -0.45296 -0.44509 -0.43173 -0.40999 -0.40410 -0.38924 -0.38635 -0.36507 -0.36332 -0.34763 -0.34647 -0.33745 -0.33160 -0.32585 -0.30114 -0.29805 -0.29554 -0.29078 -0.27248 -0.26635 -0.26193 -0.25169 -0.24822 -0.10369 -0.01894 0.01252 0.04131 0.07255 0.08787 0.09285 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-0.47226 -0.79841 0.74680 0.76994 0.00432 -0.07907 -0.11702 -1.29415 0.23546 -0.27909 -0.03456 -0.17233 0.15616 -0.06466 -0.54504 -1.47330 -1.03838 0.70396 0.32630 0.13712 -0.05614 -0.09193 -0.01091 0.00963 0.00399 -0.12266 0.21125 -0.01140 0.07134 0.09704 0.02408 -0.05097 -0.02706 0.04340 0.04544 -0.10318 0.03614 0.01313 -0.13033 -0.00228 0.01310 -0.00202 0.00191 0.00665 0.00848 0.00912 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74386 1.22400 0.97430 1.01280 1.07978 0.93796 1.80061 1.79855 1.78746 0.22839 0.22859 0.22978 0.88511 0.85831 0.71042 1.00607 0.95845 0.76866 0.74236 1.22713 0.95619 1.02519 1.04133 0.44932 1.83091 1.82860 1.82820 0.16508 0.16585 0.16609 0.57573 0.54076 0.52720 0.34449 0.22915 0.33495 1.13247 0.85934 0.94239 0.95337 1.01547 1.09777 1.27239 0.29773 0.42737 0.50016 1.13275 0.85901 0.97008 1.01152 1.20088 1.08948 1.00792 0.50293 0.42047 0.38262 1.17437 0.81419 0.72551 0.54502 0.84227 0.86770 0.88794 0.02438 0.04305 0.09330 1.17430 0.81423 0.72288 0.63071 0.83725 0.87828 0.94122 0.02908 0.11014 0.17330 1.17427 0.81416 0.71399 0.79569 0.82384 0.90331 0.95585 0.10100 0.16285 0.32859 1.17426 0.81435 0.72475 0.69637 0.91842 0.90183 0.88290 0.22917 0.20229 0.16555 1.17427 0.81431 0.72499 0.69880 0.89055 0.89027 0.91997 0.18491 0.17650 0.23172 1.17447 0.81424 0.75211 0.60175 0.67028 0.97749 0.91458 0.03636 0.19029 0.11973 1.17423 0.81443 0.72840 0.67138 0.89580 0.93104 0.89357 0.16285 0.21773 0.15508 0.51602 0.28847 0.51074 0.25860 0.50929 0.26670 0.50284 0.21035 0.50451 0.19050 0.51057 0.27112 0.50909 0.27802 0.51323 0.26728 0.50943 0.27946 0.51104 0.27074 0.51085 0.27251 0.51421 0.25617 0.51117 0.24966 0.50639 0.27875 0.50767 0.24709 0.50779 0.25731 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 Cl P O O C C C C C C C H H H H H H H H H H H H H H H H -0.233097 1.021449 -0.498466 -0.577677 -0.017727 -0.311378 -0.773551 -0.709900 -0.706286 -0.251298 -0.644506 0.195515 0.230660 0.224018 0.286801 0.304994 0.218301 0.212890 0.219496 0.211104 0.218225 0.216646 0.229617 0.239172 0.214856 0.245247 0.234895 0.00000 4.70204939e-01 1.23391031e+00 -1.97746660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1951 3.1363 -0.5026 3.3937 -69.0937 -86.8061 -88.7893 -4.6989 1.7999 -3.1712 12.4693 -5.2431 -7.2262 -4.6989 1.7999 -3.1712 -14.4959 -53.7344 -9.6534 13.5858 1.5806 -15.4879 16.5585 -9.7240 -2.8563 5.5249 -3382.2554 -546.7387 -558.1170 1.4732 -10.4511 40.4660 20.0650 -56.7877 14.8214 -692.5972 -704.4586 -182.3145 -11.5026 -18.4529 -4.1284 0 -1227.3910564 9.335E-9 9.045E-6 9.2706243,-3.8981105,-5.3725138,-3.493508,1.3382166,-2.3577228 C01 [X(C7H16Cl1O2P1)] 0.4702049 1.2339103 -0.1977467 @ 0.000005567 -0.000000451 -0.000015128 0.000023308 -0.000033012 0.000016826 -0.000014341 0.000042122 0.000008250 -0.000003675 -0.000011660 -0.000004359 0.000010060 0.000008711 0.000007887 -0.000017139 0.000006310 -0.000003671 0.000006918 -0.000009891 -0.000002368 -0.000003567 -0.000001464 -0.000008379 0.000000788 0.000004328 -0.000001909 -0.000016333 -0.000019085 0.000000170 0.000006630 -0.000001877 -0.000003295 -0.000003113 0.000003115 0.000000125 0.000004645 0.000002917 0.000000149 0.000004766 0.000000488 -0.000000759 -0.000003378 0.000003306 0.000003436 -0.000002496 0.000004748 -0.000000500 -0.000000529 0.000007271 0.000000774 0.000000132 0.000004922 0.000000499 -0.000002213 0.000005219 0.000000662 0.000002938 0.000006488 -0.000001307 0.000002793 0.000004916 -0.000001290 0.000003186 0.000006654 -0.000002361 -0.000001363 -0.000004869 -0.000001773 -0.000000522 -0.000004634 -0.000000167 -0.000000961 -0.000009762 0.000000297 0.000001401 -0.000006980 0.000004733 -0.000003499 -0.000007832 0.000003457 182.50046099999992 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2;1/E:(2,3);/CRV:8.1;/rA:27Cl0POO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s5;s5;s3;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000255885 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H16ClO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.50046099999992 0 1 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2;1/E:(2,3);/CRV:8.1;/rA:27Cl0POO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s5;s5;s3;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27524.inp" -scrdir="/scratch/" chk=000255885-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 000255885 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 35 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 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 1.0078250 3 1 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000601 0.000092 0.097589 0.031999 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.231584e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.2089387104 158 352 158 53 53 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 27 27 27 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 0 182.50046099999992 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2;1/E:(2,3);/CRV:8.1;/rA:27Cl0POO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s5;s5;s3;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308324 0.000000 3.206033 1.724219 0.000000 3.260371 1.590625 2.808724 0.000000 5.066839 4.247772 5.352609 4.900921 0.000000 3.668570 2.834271 4.184655 3.469147 1.554568 0.000000 3.246406 1.867143 2.782788 2.989042 2.573641 1.541386 0.000000 5.319162 4.879943 5.687981 5.890628 1.547529 2.575720 3.105257 0.000000 5.922078 5.350502 6.672434 5.715376 1.546975 2.533518 3.920164 2.544530 0.000000 3.997890 2.786489 1.497807 3.252596 6.759963 5.516140 4.203718 7.176945 8.015873 0.000000 3.790374 3.503670 2.506243 4.014866 7.611498 6.268799 5.071208 7.906512 8.801378 1.530049 0.000000 5.715431 4.469450 5.391726 5.008188 1.111328 2.171702 2.771488 2.170416 2.166005 6.752956 7.788348 0.000000 4.029788 2.943098 4.461850 3.025112 2.181522 1.107722 2.177569 3.520243 2.698557 5.618282 6.433813 2.520958 0.000000 3.133484 3.074684 4.510448 3.787302 2.185209 1.107853 2.179256 2.810063 2.794464 5.804882 6.301084 3.088049 1.781876 0.000000 4.224308 2.407932 2.913651 3.254666 2.805822 2.202450 1.106336 3.429849 4.208426 4.249521 5.380124 2.544893 2.580406 3.109610 0.000000 3.203957 2.412924 2.864878 3.830453 2.927724 2.214703 1.101647 2.874700 4.354340 4.358200 5.059729 3.247717 3.111190 2.516969 1.795779 0.000000 6.418634 5.933800 6.687880 6.884497 2.195645 3.534559 4.117059 1.105347 2.757624 8.176829 8.958697 2.534936 4.355562 3.809982 4.271923 3.902653 0.000000 4.969156 5.029229 5.927671 6.097693 2.196680 2.821444 3.468798 1.107098 2.833470 7.398656 7.928663 3.098050 3.810481 2.602166 4.073118 3.103455 1.786874 0.000000 5.167478 4.596224 5.084904 5.789140 2.219154 2.880502 2.817687 1.105577 3.523038 6.579329 7.337624 2.520575 3.896003 3.221968 3.023588 2.313417 1.781074 1.789273 0.000000 5.665290 5.536275 6.943783 5.954700 2.198132 2.803754 4.265628 2.815382 1.106937 8.278833 8.889321 3.096409 3.058231 2.608788 4.793944 4.577561 3.116708 2.653826 3.854280 0.000000 6.145769 5.382563 6.810158 5.432046 2.206259 2.774977 4.189667 3.517012 1.105742 8.042783 8.881690 2.519198 2.474048 3.150122 4.384469 4.851708 3.779055 3.851425 4.389452 1.788322 0.000000 6.933642 6.320686 7.532167 6.727484 2.199466 3.506745 4.755437 2.784476 1.105419 8.909961 9.750143 2.517644 3.722687 3.812327 4.904059 5.088423 2.537941 3.183972 3.789880 1.786741 1.788419 0.000000 4.931038 3.615417 2.044755 4.150828 7.242773 6.150822 4.722429 7.562170 8.591260 1.102429 2.194868 7.113558 6.315229 6.543644 4.568895 4.777458 8.496323 7.878658 6.845420 8.939912 8.660186 9.408396 0.000000 4.357171 2.876792 2.129484 2.761256 6.873016 5.581098 4.425728 7.512325 8.016411 1.106342 2.196719 6.802804 5.463155 5.941687 4.387133 4.831281 8.502879 7.786683 7.025409 8.326666 7.890858 8.937663 1.803358 0.000000 4.811250 4.487012 3.452203 4.760691 8.647037 7.296171 6.098060 8.983079 9.826365 2.164197 1.106161 8.772564 7.386567 7.356291 6.323219 6.128745 10.027205 9.028942 8.398797 9.935429 9.852575 10.780280 2.524393 2.555014 0.000000 3.128770 3.265151 2.836529 3.619361 7.410912 5.968138 4.981354 7.787416 8.464523 2.189584 1.103227 7.705842 6.062967 5.859362 5.461993 5.053703 8.874392 7.704931 7.354168 8.449913 8.501025 9.470374 3.114916 2.534341 1.790235 0.000000 3.820085 3.879191 2.731791 4.728645 7.693994 6.443108 5.188779 7.770557 8.948753 2.181468 1.102936 7.926360 6.785536 6.402875 5.560316 4.939101 8.804309 7.728644 7.119729 8.989121 9.161496 9.853909 2.551291 3.111212 1.792049 1.789823 0.000000 C7H16ClO2P 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 0 182.50046099999992 AuxInfo=1/0/N:11,8,9,10,6,7,5,4,3,2;1/E:(2,3);/CRV:8.1;/rA:27Cl0POO1CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s2s6;s5;s5;s3;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4365601 0.3520906 0.3367878 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= 5671 NPrTT= 26842 LenC2= 5112 LenP2D= 15973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.70D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1226.88325204048 -1226.36161236934 0.521639671144 -1226.80261849907 -0.441006129736 -1226.33404400028 0.468574498796 -1227.38035602075 -1.046312020469 -1227.37370278457 0.006653236175 -1227.38435791077 -0.010655126194 -1227.39082646230 -0.006468551538 -1227.39093354416 -0.000107081860 -1227.39095423885 -0.000020694685 -1227.39095537644 -0.000001137595 -1227.39115239699 -0.000197020544 -1227.39115273174 -0.000000334752 -1227.39115224572 0.000000486017 -1227.39115280209 -0.000000556362 -1227.39115280729 -0.000000005206 -1227.39115280750 -0.000000000203 -1227.39115280754 -0.000000000040 -1227.39115280753 0.000000000010 -1227.39115281 19 1.222798638547e+03 -4.610272791200e+03 1.303874061134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913408. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.63D-15 1.19D-09 XBig12= 2.06D+02 6.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.63D-15 1.19D-09 XBig12= 8.87D+01 2.25D+00. 81 vectors produced by pass 2 Test12= 6.63D-15 1.19D-09 XBig12= 3.16D-01 9.85D-02. 81 vectors produced by pass 3 Test12= 6.63D-15 1.19D-09 XBig12= 9.49D-05 9.11D-04. 40 vectors produced by pass 4 Test12= 6.63D-15 1.19D-09 XBig12= 4.74D-09 7.09D-06. 3 vectors produced by pass 5 Test12= 6.63D-15 1.19D-09 XBig12= 1.17D-13 4.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 367 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.427 2.299 112.761 2.410 -3.634 100.809 186.362 4.032 231.846 2.561 -22.750 206.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT903.300S 2018-02-12T21:52:19.000+01:00 -100.68430 -76.49321 -18.80668 -18.76372 -9.96616 -9.94324 -9.91714 -9.91509 -9.89575 -9.89092 -9.88908 -9.16260 -6.98687 -6.97581 -6.97545 -6.46518 -4.68232 -4.68188 -4.67917 -0.96104 -0.89545 -0.75833 -0.73162 -0.70404 -0.68978 -0.62222 -0.61075 -0.57563 -0.51591 -0.51425 -0.45296 -0.44509 -0.43174 -0.40999 -0.40410 -0.38924 -0.38635 -0.36508 -0.36332 -0.34763 -0.34647 -0.33745 -0.33160 -0.32585 -0.30114 -0.29806 -0.29554 -0.29078 -0.27250 -0.26636 -0.26195 -0.25169 -0.24823 -0.10370 -0.01895 0.01251 0.04126 0.07255 0.08786 0.09285 0.10044 0.10338 0.11043 0.11966 0.12194 0.13439 0.14567 0.15126 0.15430 0.15941 0.16357 0.16743 0.18375 0.18839 0.19381 0.19438 0.20438 0.21707 0.24264 0.25050 0.25161 0.26352 0.26915 0.28166 0.28493 0.29410 0.31134 0.32048 0.32374 0.32994 0.34620 0.35372 0.36068 0.39383 0.41792 0.43937 0.44720 0.46239 0.48173 0.48740 0.50070 0.52546 0.57481 0.60980 0.64074 0.65532 0.71196 0.71931 0.73929 0.75191 0.76706 0.80716 0.81924 0.85848 0.86182 0.88776 0.90359 0.94694 0.95837 0.97694 1.00253 1.02171 1.03361 1.03469 1.04138 1.06790 1.07774 1.08997 1.11345 1.12418 1.13371 1.17032 1.19204 1.23688 1.24769 1.28982 1.40095 1.45618 1.61754 4.63414 4.68878 4.77553 5.89404 5.91984 5.92862 6.24007 8.60807 22.46243 22.47798 22.56877 22.60655 22.62620 22.63431 22.65883 41.43872 41.48315 166.60743 217.47015 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 Cl P O O C C C C C C C H H H H H H H H H H H H H H H H -0.232865 1.020805 -0.498311 -0.577565 -0.017833 -0.311083 -0.773451 -0.709870 -0.706353 -0.251236 -0.644605 0.195554 0.230629 0.223933 0.286783 0.304974 0.218289 0.212876 0.219497 0.211110 0.218253 0.216647 0.229601 0.239170 0.214842 0.245309 0.234899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl P O O C C C C C C C -0.232865 1.020805 -0.498311 -0.577565 0.177721 0.143479 -0.181694 -0.059208 -0.060343 0.217536 0.050446 0.00000 4.26092742e-01 -9.17082213e-01 -8.72162280e-01 1.44426949e+02 2.29937410e+00 1.12761487e+02 2.40993127e+00 -3.63373235e+00 1.00808533e+02 -6.8128 -0.0022 -0.0019 -0.0015 7.5579 10.3334 23.3458 34.0976 42.4189 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 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 23.3189 33.6478 42.2783 67.8847 79.2110 104.4138 148.1188 167.7366 173.6406 209.5956 212.5896 233.9587 243.1497 248.0273 259.2225 359.4924 377.2789 408.2658 415.6685 442.6899 460.6215 640.2746 722.4201 768.0494 802.5592 818.2778 866.1209 916.9139 919.4126 948.2823 962.4445 1012.4491 1034.3480 1048.5130 1093.5812 1097.7683 1129.8234 1144.2044 1176.4357 1200.3426 1248.1247 1269.4031 1287.4293 1307.4446 1335.2701 1350.2615 1351.3242 1380.6251 1395.7036 1399.0318 1415.5101 1462.0293 1464.4879 1466.8768 1469.8298 1476.4253 1480.7617 1483.5500 1489.9343 2959.2081 2970.7664 2973.5589 2986.3295 2992.9713 3011.8680 3019.2534 3045.9184 3063.9686 3069.5343 3071.8304 3075.8359 3083.0868 3090.8790 3108.8946 3114.4282 2.9339 2.7927 4.0153 4.0298 4.3253 2.1487 3.8128 3.1675 4.2548 1.0712 2.6617 3.5764 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