Gaussian 09 GINC-KIMIK2019 CBGUSER 000182119 EM64L-G09RevD.01 26-Oct-2017 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 330.0600609999999 0 1 AuxInfo=1/0/N:17,9,10,15,11,14,12,16,18,13,19,1,2,8,6,5,7,4,3/E:(12,13)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,14.1,18.4/rA:34ClClSP4OOOO1CCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s5s10;s3s11;s13;s14;s3s15;s6;s7;s1s2s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23617.inp" -scrdir="/scratch/" chk=000182119.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 000182119 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 35 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 4 5 6 7 9 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 18 19 19 13 16 5 6 7 8 12 17 18 10 11 20 21 12 22 23 13 24 25 26 27 14 15 28 16 29 30 31 32 33 19 34 1.6997 1.6968 1.7541 1.7433 1.6199 1.6389 1.686 1.4645 1.4708 1.45 1.3795 1.5309 1.5388 1.1088 1.1085 1.5263 1.1101 1.1095 1.4793 1.1121 1.1133 1.1067 1.1086 1.3617 1.4476 1.0806 1.3589 1.082 1.0751 1.1006 1.098 1.0985 1.3433 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 13 5 5 5 6 6 7 4 4 4 10 10 10 11 11 20 9 9 9 12 12 22 9 9 9 13 13 24 5 5 5 10 10 26 3 3 11 13 13 15 14 14 16 3 3 15 6 6 6 31 31 32 7 7 19 1 1 2 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 16 6 7 8 7 8 8 12 17 18 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 11 14 14 15 28 28 16 29 29 15 30 30 31 32 33 32 33 33 19 34 34 2 18 18 93.0131 101.4752 102.9013 117.2199 97.21 120.2988 114.5374 116.1772 114.7698 115.4928 111.0054 110.2444 110.3632 109.7249 109.5239 105.8485 110.9203 111.0167 110.9355 109.2999 109.4995 104.9933 111.2547 109.9316 109.7467 110.9488 109.8768 104.8923 102.3047 108.1964 109.7769 112.7277 112.4816 110.9163 120.0794 109.73 130.1898 113.4814 125.067 121.4515 113.7381 121.2306 125.0313 110.0373 121.1158 128.8469 102.4704 109.7134 112.1019 110.0594 110.0406 112.0452 115.6234 118.2412 126.0567 114.7122 122.2339 123.0479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 9 9 24 24 25 25 3 3 11 11 13 13 28 28 14 14 29 29 7 7 34 34 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 13 13 16 16 5 5 5 6 6 6 7 7 7 12 12 12 17 17 17 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 11 14 15 30 12 12 12 17 17 17 18 18 18 10 26 27 31 32 33 19 34 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 5 26 27 5 26 27 5 26 27 3 14 3 14 3 14 15 28 15 28 16 29 16 29 3 30 3 30 1 2 1 2 -179.749 -0.0398 0.0093 -179.9206 51.7942 -48.4521 -175.1015 169.5458 -85.6615 38.3073 -94.7017 161.7244 33.644 171.4562 -69.3378 51.83 -167.2277 75.8749 -49.2835 144.4343 -38.5961 179.4834 -58.7863 57.5549 57.6841 179.4144 -64.2443 -58.8908 62.8395 179.1807 177.2976 -59.3956 55.4786 -60.6002 62.7066 177.5808 55.1819 178.4887 -66.6371 176.378 60.4086 -65.9077 53.648 -62.3214 171.3624 -60.8585 -176.8278 56.8559 83.913 -95.7287 -38.8103 141.548 -154.3436 26.0146 0.0591 179.9779 179.7298 -0.3515 -0.0548 179.9164 -179.9769 -0.0057 0.0224 179.9454 -179.9475 -0.0245 175.34 -3.7214 -1.3575 179.5811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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 34 34 34 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= 12880 NPrTT= 61865 LenC2= 10002 LenP2D= 29476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.53D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00252 0.00278 0.00361 0.00475 0.00904 0.01113 0.01497 0.01629 0.01867 0.02077 0.02109 0.02295 0.02548 0.02663 0.02839 0.03581 0.03635 0.03708 0.04024 0.04280 0.04458 0.04813 0.04885 0.05350 0.05449 0.05620 0.08119 0.08186 0.09716 0.10250 0.10741 0.10928 0.11796 0.12039 0.12053 0.12693 0.13043 0.13437 0.14391 0.15208 0.15896 0.15994 0.15999 0.16010 0.16196 0.16754 0.17170 0.21019 0.21560 0.21779 0.21893 0.21972 0.22014 0.22125 0.22947 0.24012 0.24334 0.24990 0.25013 0.25063 0.25628 0.28310 0.28773 0.29435 0.29993 0.30109 0.32272 0.32357 0.32417 0.32615 0.32677 0.32716 0.32765 0.32774 0.32968 0.33021 0.33663 0.33854 0.33930 0.34634 0.35065 0.35803 0.35975 0.36095 0.36640 0.37012 0.37860 0.38679 0.43345 0.46514 0.49151 0.50037 0.53151 0.57278 0.71535 RFO step: Lambda=-7.08046819D-08. 1 2 3 0.00200475 0.00000163 0.00000000 0.00000066 0.00000001 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 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.40483 3.39071 3.43419 3.39456 3.20889 3.23752 3.36215 2.98849 2.84607 2.80846 2.65345 2.92410 2.93626 2.09413 2.09283 2.88516 2.09091 2.09081 2.84670 2.09578 2.09265 2.08705 2.09072 2.62146 2.73218 2.06664 2.61493 2.06499 2.05683 2.07726 2.08554 2.08599 2.55575 2.07291 1.58143 1.77332 1.83832 2.02104 1.71698 2.10132 1.97127 2.10301 2.07351 2.07268 1.94717 1.91773 1.92708 1.90574 1.90261 1.86137 1.94230 1.92238 1.92125 1.90196 1.90356 1.87082 1.98883 1.89549 1.90481 1.92851 1.88424 1.85736 1.84337 1.88665 1.89935 1.96074 1.95633 1.91403 2.10157 1.92190 2.25971 1.99647 2.13375 2.15296 1.97968 2.15714 2.14636 1.94529 2.07858 2.25931 1.82202 1.92344 1.92934 1.92757 1.92509 1.93358 2.10247 2.05317 2.12726 2.02748 2.10805 2.14752 -3.13729 0.00046 -0.00061 -3.14152 0.87432 -0.90853 -3.09985 -3.08897 -1.21033 0.93474 -1.82540 2.63311 0.39647 2.97384 -1.20731 0.87038 -3.08464 1.12860 -1.01471 2.83897 -0.32798 3.14001 -1.03183 1.02742 1.02383 3.13517 -1.08877 -1.02455 1.08679 -3.13714 -3.13889 -0.98121 1.03684 -1.01575 1.14192 -3.12321 1.01152 -3.11399 -1.09594 3.13824 1.08538 -1.07916 1.01497 -1.03788 3.08076 -1.02203 -3.07488 1.04377 1.11790 -2.01902 -1.02180 2.12447 -3.04638 0.09989 -0.00021 3.13848 3.13710 -0.00740 -0.00027 3.14010 -3.13892 0.00144 0.00062 3.14143 -3.13976 0.00106 3.08859 -0.03411 -0.02655 3.13394 0.00004 0.00005 0.00001 0.00001 0.00001 0.00003 0.00005 -0.00015 0.00005 0.00003 0.00008 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 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 0.00000 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 -0.00003 0.00002 0.00000 -0.00001 0.00007 0.00004 0.00027 -0.00024 0.00023 0.00018 0.00021 -0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00008 -0.00010 0.00002 -0.00003 0.00002 -0.00017 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00006 0.00003 0.00007 -0.00003 0.00002 -0.00008 0.00000 0.00002 -0.00003 -0.00011 -0.00012 0.00011 0.00009 0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00007 -0.00010 -0.00001 -0.00005 -0.00011 0.00007 0.00008 0.00001 -0.00002 -0.00012 0.00014 0.00017 -0.00008 -0.00010 -0.00017 -0.00001 0.00001 -0.00008 0.00166 0.00157 0.00153 -0.00004 0.00000 0.00004 -0.00016 -0.00019 -0.00014 -0.00057 -0.00051 -0.00060 -0.00036 -0.00042 -0.00032 0.00036 0.00016 -0.00019 -0.00013 -0.00012 -0.00015 -0.00009 -0.00008 -0.00016 -0.00010 -0.00009 0.00023 0.00016 0.00018 0.00020 0.00012 0.00014 0.00019 0.00011 0.00014 0.00028 0.00037 0.00017 0.00025 0.00034 0.00014 0.00023 0.00032 0.00012 0.00001 -0.00018 0.00005 -0.00014 0.00007 -0.00012 0.00001 0.00007 0.00019 0.00024 0.00000 -0.00001 -0.00006 -0.00007 0.00000 0.00010 0.00001 0.00011 -0.00011 -0.00002 0.00011 0.00019 0.00011 0.00009 0.00003 0.00002 0.00001 0.00003 0.00008 -0.00002 0.00006 -0.00002 0.00003 0.00009 -0.00002 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00007 0.00002 -0.00002 -0.00003 0.00008 0.00004 0.00000 -0.00015 0.00000 0.00006 -0.00002 0.00001 -0.00006 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00013 -0.00006 -0.00005 0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00007 0.00004 0.00002 0.00005 -0.00008 -0.00004 0.00003 0.00002 -0.00007 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00008 0.00004 0.00005 0.00002 -0.00005 0.00001 0.00004 0.00042 0.00046 0.00039 -0.00023 -0.00031 -0.00024 -0.00005 -0.00003 -0.00002 -0.00006 -0.00013 -0.00006 -0.00006 -0.00002 -0.00006 0.00013 0.00031 0.00026 0.00023 0.00025 0.00021 0.00018 0.00021 0.00017 0.00014 0.00017 -0.00013 -0.00008 -0.00008 -0.00005 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00003 0.00002 0.00009 -0.00002 0.00003 0.00011 0.00000 0.00005 0.00012 0.00029 0.00038 0.00028 0.00036 0.00025 0.00034 0.00008 -0.00002 0.00001 -0.00010 -0.00008 -0.00009 0.00002 0.00002 0.00004 0.00000 0.00004 0.00000 0.00017 0.00008 -0.00002 -0.00012 0.00007 0.00011 0.00003 0.00001 0.00007 0.00007 0.00035 -0.00026 0.00028 0.00015 0.00024 0.00006 0.00000 0.00000 -0.00001 -0.00008 -0.00002 -0.00001 0.00007 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00006 0.00002 0.00006 -0.00012 0.00010 0.00001 0.00002 -0.00032 -0.00003 0.00005 0.00002 -0.00001 -0.00004 0.00000 0.00006 -0.00001 -0.00001 -0.00001 -0.00007 0.00004 0.00005 -0.00004 0.00001 -0.00003 -0.00003 0.00003 -0.00003 -0.00012 0.00001 0.00005 0.00004 0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00009 -0.00008 -0.00008 -0.00004 -0.00009 0.00007 0.00010 0.00003 -0.00004 -0.00011 0.00014 0.00009 -0.00004 -0.00005 -0.00015 -0.00006 0.00001 -0.00004 0.00208 0.00203 0.00193 -0.00027 -0.00031 -0.00020 -0.00021 -0.00022 -0.00016 -0.00063 -0.00065 -0.00066 -0.00041 -0.00044 -0.00039 0.00049 0.00047 0.00007 0.00009 0.00013 0.00007 0.00009 0.00012 0.00002 0.00003 0.00007 0.00010 0.00008 0.00010 0.00015 0.00012 0.00015 0.00013 0.00010 0.00013 0.00025 0.00039 0.00026 0.00023 0.00037 0.00025 0.00023 0.00036 0.00024 0.00030 0.00019 0.00033 0.00022 0.00032 0.00022 0.00009 0.00005 0.00019 0.00014 -0.00009 -0.00010 -0.00004 -0.00005 0.00004 0.00010 0.00005 0.00011 0.00006 0.00005 0.00009 0.00008 3.40490 3.39082 3.43422 3.39457 3.20896 3.23760 3.36250 2.98823 2.84635 2.80861 2.65369 2.92417 2.93626 2.09414 2.09282 2.88507 2.09089 2.09080 2.84677 2.09578 2.09263 2.08705 2.09071 2.62148 2.73220 2.06664 2.61496 2.06499 2.05684 2.07725 2.08554 2.08598 2.55575 2.07291 1.58145 1.77332 1.83826 2.02106 1.71704 2.10120 1.97137 2.10302 2.07354 2.07236 1.94714 1.91779 1.92710 1.90574 1.90257 1.86137 1.94236 1.92237 1.92124 1.90196 1.90349 1.87086 1.98888 1.89545 1.90482 1.92848 1.88421 1.85739 1.84334 1.88653 1.89936 1.96080 1.95637 1.91407 2.10159 1.92188 2.25971 1.99648 2.13372 2.15298 1.97969 2.15717 2.14633 1.94528 2.07867 2.25923 1.82194 1.92341 1.92925 1.92765 1.92519 1.93361 2.10243 2.05307 2.12740 2.02757 2.10801 2.14747 -3.13744 0.00040 -0.00060 -3.14156 0.87639 -0.90650 -3.09793 -3.08923 -1.21064 0.93454 -1.82561 2.63289 0.39631 2.97321 -1.20795 0.86972 -3.08506 1.12816 -1.01509 2.83946 -0.32751 3.14008 -1.03174 1.02755 1.02389 3.13525 -1.08864 -1.02453 1.08683 -3.13707 -3.13879 -0.98114 1.03694 -1.01561 1.14204 -3.12307 1.01165 -3.11389 -1.09581 3.13849 1.08577 -1.07889 1.01521 -1.03751 3.08101 -1.02180 -3.07452 1.04401 1.11820 -2.01883 -1.02147 2.12469 -3.04605 0.10010 -0.00011 3.13853 3.13729 -0.00726 -0.00035 3.14000 -3.13896 0.00139 0.00065 3.14153 -3.13971 0.00117 3.08865 -0.03406 -0.02646 3.13402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000017 0.007245 0.002005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.728821e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 4 5 6 7 9 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 18 19 19 13 16 5 6 7 8 12 17 18 10 11 20 21 12 22 23 13 24 25 26 27 14 15 28 16 29 30 31 32 33 19 34 1.8018 1.7943 1.8173 1.7963 1.6981 1.7132 1.7792 1.5814 1.5061 1.4862 1.4041 1.5474 1.5538 1.1082 1.1075 1.5268 1.1065 1.1064 1.5064 1.109 1.1074 1.1044 1.1064 1.3872 1.4458 1.0936 1.3838 1.0927 1.0884 1.0992 1.1036 1.1039 1.3524 1.0969 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 13 5 5 5 6 6 7 4 4 4 10 10 10 11 11 20 9 9 9 12 12 22 9 9 9 13 13 24 5 5 5 10 10 26 3 3 11 13 13 15 14 14 16 3 3 15 6 6 6 31 31 32 7 7 19 1 1 2 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 16 6 7 8 7 8 8 12 17 18 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 11 14 14 15 28 28 16 29 29 15 30 30 31 32 33 32 33 33 19 34 34 2 18 18 90.6094 101.6036 105.3279 115.797 98.3757 120.397 112.9455 120.4935 118.8035 118.7559 111.5648 109.8779 110.4138 109.1911 109.0116 106.6486 111.2855 110.1444 110.0796 108.9745 109.0662 107.1899 113.9513 108.6034 109.1375 110.4953 107.9589 106.4188 105.6176 108.0972 108.8245 112.3423 112.0893 109.6658 120.4109 110.1169 129.4718 114.3892 122.255 123.3556 113.4275 123.5951 122.9774 111.4571 119.0939 129.449 104.3942 110.2052 110.5429 110.4418 110.2996 110.7861 120.4626 117.6381 121.8827 116.1659 120.7822 123.0436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 16 16 13 13 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 9 9 24 24 25 25 3 3 11 11 13 13 28 28 14 14 29 29 7 7 34 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 13 13 16 16 5 5 5 6 6 6 7 7 7 12 12 12 17 17 17 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 11 14 15 30 12 12 12 17 17 17 18 18 18 10 26 27 31 32 33 19 34 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 5 26 27 5 26 27 5 26 27 3 14 3 14 3 14 15 28 15 28 16 29 16 29 3 30 3 30 1 2 1 -179.7537 0.0262 -0.0351 -179.9959 50.0947 -52.0551 -177.6085 -176.9847 -69.3469 53.5568 -104.5877 150.866 22.7162 170.3884 -69.1737 49.8691 -176.737 64.6642 -58.1384 162.6612 -18.7918 179.9094 -59.1197 58.8666 58.661 179.6319 -62.3817 -58.7021 62.2687 -179.7449 -179.8452 -56.2194 59.4063 -58.1984 65.4274 -178.9469 57.9558 -178.4184 -62.7927 179.8077 62.1878 -61.8311 58.1536 -59.4663 176.5147 -58.5578 -176.1777 59.8034 64.0508 -115.6815 -58.5447 121.7229 -174.5445 5.7231 -0.0118 179.8219 179.7424 -0.4239 -0.0154 179.9144 -179.847 0.0828 0.0354 179.9909 -179.8949 0.0607 176.9629 -1.9543 -1.5211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.0600609999999 AuxInfo=1/0/N:17,9,10,15,11,14,12,16,18,13,19,1,2,8,6,5,7,4,3/E:(12,13)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,14.1,18.4/rA:34ClClSP4OOOO1CCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s5s10;s3s11;s13;s14;s3s15;s6;s7;s1s2s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860050 0.000000 9.049069 6.874681 0.000000 5.206628 4.368181 8.437558 0.000000 5.596080 4.421704 7.110983 1.619889 0.000000 6.392861 5.029759 8.635864 1.638939 2.523194 0.000000 3.909184 2.872073 8.147449 1.686019 2.585785 2.494473 0.000000 5.429249 5.329412 9.657117 1.464504 2.634209 2.693097 2.652973 0.000000 7.261130 5.107132 3.521887 5.122959 3.729134 5.288647 5.228309 6.346456 0.000000 6.474796 4.726862 4.884197 3.863778 2.334509 4.324386 4.235951 4.952165 1.530869 0.000000 8.174488 6.243968 2.804682 6.384379 4.861472 6.689939 6.569858 7.469431 1.538777 2.529862 0.000000 5.844940 3.974813 5.886982 2.624790 1.470830 2.903893 2.926207 3.936920 2.518326 1.526344 3.885337 0.000000 9.169366 7.015726 1.754059 7.605069 6.156753 7.728649 7.653378 8.783690 2.491328 3.842396 1.479339 5.009209 0.000000 10.438831 8.180071 2.558070 8.478585 7.045494 8.404858 8.645899 9.675186 3.455311 4.800375 2.577343 5.887601 1.361729 0.000000 11.234835 8.876273 2.551241 9.657042 8.286013 9.528272 9.659647 10.911193 4.595346 6.043068 3.796177 7.037204 2.349589 1.447557 0.000000 10.695427 8.371808 1.743279 9.763234 8.441700 9.749547 9.546513 11.035375 4.723181 6.196855 3.977387 7.152170 2.537166 2.350663 1.358863 0.000000 6.914232 5.822552 9.990876 2.603843 3.868179 1.450008 3.200029 3.103492 6.704018 5.772331 8.126947 4.333175 9.126012 9.761373 10.845935 11.066443 0.000000 2.670039 2.677629 8.608563 2.597682 3.367996 3.770562 1.379543 2.983898 5.953827 4.910200 7.139784 3.872912 8.271284 9.384848 10.374277 10.135587 4.317141 0.000000 1.699731 1.696843 8.115982 3.741253 4.150339 4.791973 2.304410 4.284385 5.938014 5.133568 7.039959 4.292968 8.049193 9.241423 10.098542 9.690337 5.421712 1.343279 0.000000 6.720188 4.371227 3.202405 5.284221 4.081705 5.466145 5.028930 6.577046 1.108772 2.178902 2.179192 2.752903 2.752514 3.834230 4.704090 4.540541 6.820935 5.674228 5.443349 0.000000 8.002340 5.677084 3.897695 5.328335 4.049618 5.154323 5.542037 6.618823 1.108514 2.180222 2.176411 2.764264 2.707043 3.265042 4.396014 4.745433 6.512425 6.463309 6.558357 1.769038 0.000000 7.280830 5.735172 5.459329 4.092244 2.499475 4.503200 4.846935 5.000273 2.189695 1.110077 2.783479 2.163795 4.143138 4.906631 6.272317 6.628420 5.930920 5.555177 5.959228 3.108074 2.555100 0.000000 5.861345 4.468625 4.980545 4.051944 2.565135 4.873821 4.272957 4.959167 2.188246 1.109519 2.772209 2.165950 4.162534 5.291423 6.482767 6.476240 6.285570 4.634727 4.726003 2.561213 3.107687 1.760845 0.000000 7.693714 6.038148 2.919197 6.516281 4.994947 7.071380 6.599916 7.495352 2.184318 2.774591 1.112071 4.186943 2.145117 3.383295 4.432672 4.359278 8.512940 6.958564 6.746037 2.536794 3.099168 3.125439 2.552956 0.000000 8.806748 7.027356 3.708882 6.516352 4.928986 6.808286 6.971207 7.488775 2.182827 2.740923 1.113258 4.169091 2.132526 2.776635 4.161294 4.625374 8.244091 7.583654 7.647437 3.100407 2.558148 2.527906 3.057417 1.764198 0.000000 6.707476 4.662524 6.186588 2.923396 2.098749 2.558727 3.386818 4.285167 2.810316 2.204489 4.241257 1.106701 5.190151 5.851306 6.983293 7.239518 3.944144 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10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97442 1.01012 1.09483 0.91052 1.80051 1.79028 1.79795 0.22708 0.22758 0.22741 0.89966 0.77392 0.86592 0.86963 0.65152 0.82332 0.74383 1.22402 0.97446 1.00999 1.09647 0.90484 1.79036 1.80270 1.79560 0.22788 0.22654 0.22759 0.77103 0.93177 0.83630 0.66421 0.90294 0.77434 0.74102 1.22739 0.97722 1.00765 1.08643 0.84824 1.79697 1.79835 1.80250 0.21041 0.21005 0.20987 0.68980 0.70994 0.75658 0.48921 0.48188 0.69713 0.74220 1.22737 0.95309 1.02701 1.03631 0.10406 1.83390 1.83016 1.83213 0.16372 0.16532 0.16492 0.61411 0.57018 0.58810 0.17837 0.30131 0.21600 1.13232 0.85939 0.93071 0.96687 0.99447 1.28833 1.16993 0.23647 0.49368 0.42771 1.13230 0.85944 0.93117 0.94671 1.10617 1.25575 1.09532 0.37324 0.46369 0.34664 1.13229 0.85942 0.93257 0.93922 1.26896 1.03241 1.16332 0.46505 0.27055 0.43297 1.13253 0.85911 0.95781 0.99768 1.09970 1.18016 1.12406 0.37933 0.46293 0.39783 1.17429 0.81423 0.72559 0.61159 0.85294 0.92345 0.88404 0.04061 0.21189 0.12780 1.17426 0.81420 0.72434 0.61859 0.85804 0.93097 0.88366 0.04304 0.20139 0.12277 1.17423 0.81419 0.72069 0.66633 0.86600 0.93183 0.89124 0.05991 0.23576 0.13487 1.17443 0.81406 0.74662 0.65054 0.76772 0.95799 0.85522 0.03205 0.20226 0.09860 1.17436 0.81392 0.74948 0.54091 0.91879 0.83390 0.85727 0.03614 -0.08382 0.19949 1.17434 0.81412 0.74946 0.50192 0.86951 0.93919 0.83221 0.09361 0.18828 0.17921 1.17439 0.81421 0.75864 0.43020 0.89438 0.90501 0.82749 0.16334 -0.03438 0.20721 1.17433 0.81420 0.75621 0.61759 0.84763 0.94897 0.85186 0.14976 0.12588 0.25785 1.17433 0.81435 0.74969 0.67459 0.77180 0.96461 0.91056 0.09047 0.18843 0.15694 1.17435 0.81430 0.76346 0.35325 0.89701 0.83252 0.84877 0.17639 -0.07520 0.13271 1.17425 0.81417 0.75528 0.65327 0.86398 0.90329 0.87427 0.12343 0.10573 0.16152 0.51290 0.26890 0.51280 0.27057 0.51019 0.26858 0.51082 0.26898 0.50935 0.26308 0.50842 0.26290 0.51264 0.24218 0.51005 0.24380 0.51816 0.21912 0.51703 0.23658 0.51229 0.21449 0.51168 0.24317 0.51369 0.24174 0.51135 0.23782 0.50245 0.19797 -0.5479 1.2636 -2.4691 2.8272 -135.1658 -140.2774 -142.5358 -1.5444 -7.6969 -7.4078 4.1605 -0.9511 -3.2095 -1.5444 -7.6969 -7.4078 -63.4619 151.5460 -23.4749 -33.5853 59.9519 -96.3045 -17.7428 42.5060 -26.3010 -44.6919 -11635.1518 -3088.5052 -762.1911 90.0657 -134.2879 124.1063 101.1661 -341.1418 107.2819 -2402.5674 -2146.0360 -624.6117 -70.6720 -136.6485 31.6783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.0600609999999 AuxInfo=1/0/N:17,9,10,15,11,14,12,16,18,13,19,1,2,8,6,5,7,4,3/E:(12,13)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,14.1,18.4/rA:34ClClSP4OOOO1CCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s5s10;s3s11;s13;s14;s3s15;s6;s7;s1s2s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052378 0.000000 10.111297 7.862437 0.000000 5.470470 4.787964 8.462561 0.000000 6.203537 5.210437 7.099941 1.698072 0.000000 6.640553 5.408764 8.665431 1.713224 2.643650 0.000000 4.064639 3.057194 8.217443 1.779173 2.765167 2.643595 0.000000 5.549555 5.707203 9.782278 1.581438 2.778790 2.859701 2.803611 0.000000 8.334362 6.357480 3.445426 5.302052 3.819032 5.513463 5.525445 6.587513 0.000000 7.477693 5.930158 4.859263 4.033258 2.416057 4.534667 4.530123 5.171238 1.547369 0.000000 9.349268 7.556437 2.888488 6.585142 4.979279 6.938459 6.877651 7.718733 1.553804 2.564386 0.000000 6.687855 5.018638 5.783910 2.783378 1.506075 3.095962 3.238859 4.162900 2.537827 1.526759 3.920051 0.000000 10.366295 8.316881 1.817297 7.855644 6.321425 8.042595 7.996716 9.086621 2.565933 3.924751 1.506410 5.103060 0.000000 11.729100 9.629340 2.638380 8.930974 7.379818 8.975814 9.198556 10.152462 3.687236 5.008972 2.617345 6.173378 1.387215 0.000000 12.516838 10.250666 2.638205 10.057275 8.573639 10.032492 10.156460 11.351461 4.778212 6.217793 3.847485 7.274672 2.381413 1.445809 0.000000 11.883836 9.537609 1.796326 9.980140 8.585282 10.013558 9.836866 11.325509 4.787444 6.279940 4.041760 7.229556 2.568811 2.365593 1.383761 0.000000 6.838400 5.755186 9.905575 2.756327 4.057908 1.486171 3.225663 3.446096 6.889821 5.989417 8.356327 4.512347 9.394422 10.314321 11.304948 11.233814 0.000000 2.751293 2.773988 8.904710 2.746046 3.693692 3.917400 1.404146 3.124296 6.437767 5.398264 7.654499 4.329762 8.799990 10.074725 11.015928 10.609930 4.300695 0.000000 1.801757 1.794288 8.830445 3.992555 4.708294 5.016513 2.392962 4.470422 6.820833 5.997342 7.983586 5.049053 8.994882 10.322686 11.133413 10.567088 5.330492 1.352446 0.000000 7.804817 5.615517 3.038427 5.434966 4.141733 5.668167 5.293802 6.800970 1.108168 2.188257 2.185034 2.776724 2.805539 4.060564 4.893191 4.586037 6.945723 6.129397 6.309600 0.000000 9.002652 6.849748 3.769028 5.521341 4.148573 5.391646 5.854349 6.880448 1.107478 2.194609 2.182189 2.785068 2.800584 3.608340 4.653753 4.808657 6.708242 6.930383 7.385093 1.777012 0.000000 8.246610 6.899753 5.470201 4.288773 2.617303 4.730160 5.155300 5.237223 2.190402 1.106462 2.806062 2.157266 4.217625 5.087512 6.422231 6.709408 6.214126 6.046730 6.799241 3.105512 2.551628 0.000000 6.925396 5.680421 4.986096 4.190467 2.622163 5.054691 4.519121 5.146304 2.189531 1.106407 2.803012 2.158410 4.213536 5.410519 6.589544 6.542634 6.480672 5.118754 5.619683 2.543690 3.109113 1.781009 0.000000 8.902806 7.358843 3.123848 6.657287 5.053311 7.267337 6.852905 7.673122 2.178014 2.761508 1.109039 4.183508 2.160820 3.332430 4.443124 4.465764 8.695830 7.442913 7.692524 2.539029 3.089815 3.096218 2.540481 0.000000 9.987612 8.346575 3.809675 6.754588 5.088867 7.074068 7.314064 7.775607 2.183756 2.794826 1.107383 4.209785 2.127035 2.731820 4.142306 4.658292 8.525312 8.136418 8.613216 3.095613 2.525213 2.580477 3.137831 1.774976 0.000000 7.465343 5.615881 6.068137 3.082091 2.126352 2.768528 3.706139 4.513901 2.835414 2.198342 4.274035 1.104421 5.304849 6.207455 7.281159 7.334296 4.137889 4.974100 5.749144 3.175875 2.630438 2.524192 3.097673 4.778690 4.451015 0.000000 5.952373 3.996851 5.622769 2.947301 2.137197 3.303031 2.741215 4.412765 2.829648 2.196691 4.267855 1.106363 5.296227 6.473434 7.425403 7.173411 4.537114 3.776557 4.267848 2.613621 3.175967 3.096606 2.524984 4.430359 4.797473 1.807263 0.000000 12.247151 10.254234 3.696257 9.047997 7.459053 9.056634 9.518786 10.191240 4.030013 5.159782 2.938153 6.364255 2.177076 1.093616 2.241676 3.392941 10.418246 10.441458 10.814540 4.641694 3.842365 5.000694 5.632309 3.707213 2.613912 6.320374 6.833697 0.000000 13.599870 11.302399 3.694192 11.002428 9.515290 10.900649 11.160842 12.292744 5.758802 7.176047 4.817759 8.224383 3.406801 2.243398 1.092744 2.180590 12.156267 12.057316 12.198343 5.932651 5.530911 7.291813 7.592898 5.438161 4.961258 8.153820 8.422210 2.651756 0.000000 12.395235 9.971146 2.512535 10.805444 9.475814 10.811009 10.534184 12.183326 5.723804 7.224235 5.070180 8.091056 3.627938 3.423408 2.239067 1.088427 11.973269 11.271208 11.124153 5.388536 5.736949 7.720835 7.456134 5.425119 5.734694 8.192798 7.933513 4.409385 2.671215 0.000000 7.824993 6.474120 10.044976 3.641526 4.686241 2.056516 4.142172 4.421463 7.094270 6.356063 8.571934 4.909608 9.505281 10.317211 11.260840 11.243971 1.099239 5.306270 6.262071 7.186153 6.742000 6.526828 6.994717 9.037937 8.703618 4.302359 4.995174 10.386196 12.048865 11.966990 0.000000 6.133414 4.981058 9.916738 3.040862 4.430745 2.135335 2.860911 3.790048 7.114236 6.293095 8.618878 4.773904 9.602096 10.600036 11.510155 11.306300 1.103620 3.806265 4.652348 6.998450 7.007595 6.689362 6.689798 8.896542 8.919085 4.533764 4.537340 10.811683 12.399513 11.977155 1.809337 0.000000 7.025247 6.401566 10.780725 2.994722 4.448948 2.139754 3.710651 3.142817 7.647749 6.598851 9.053875 5.190638 10.180953 11.099229 12.157147 12.134925 1.103857 4.556207 5.695848 7.778563 7.517226 6.710712 7.014039 9.338508 9.143838 4.897283 5.315323 11.141347 13.008033 12.910752 1.807970 1.816902 0.000000 2.919924 3.794865 9.694869 2.859064 3.936739 4.220653 2.145671 2.638632 7.075757 5.875185 8.217144 4.882292 9.459828 10.717682 11.738398 11.405024 4.539128 1.096938 2.144657 6.890920 7.591068 6.375051 5.533693 7.955693 8.594872 5.533360 4.527756 11.008585 12.774043 12.113684 5.615604 4.183464 4.531422 0.000000 0.3187772 0.0868649 0.0737831 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 61865 LenC2= 9667 LenP2D= 28276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.53D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 228 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2386.49139400645 -2386.43002671046 0.061367295986 -2386.93024407405 -0.500217363586 -2386.89117986655 0.039064207491 -2387.09953634073 -0.208356474172 -2387.11674398139 -0.017207640666 -2387.12163991642 -0.004895935030 -2387.12218808892 -0.000548172497 -2387.12223968858 -0.000051599662 -2387.12242561769 -0.000185929113 -2387.12242465138 0.000000966316 -2387.12242620475 -0.000001553377 -2387.12242635175 -0.000000146991 -2387.12242641528 -0.000000063534 -2387.12242642242 -0.000000007140 -2387.12242642278 -0.000000000360 -2387.12242642277 0.000000000012 -2387.12242642272 0.000000000045 -2387.12242642 18 2.380935754465e+03 -9.566639340995e+03 2.837518861367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15569116e-01 4.97119848e-01 -9.71413929e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 16 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024042024 -0.039401318 0.029974736 -0.041990022 -0.007690365 -0.034241238 0.016875682 -0.039520176 0.007110226 -0.061511959 -0.016937457 -0.051443689 -0.023474319 0.003637228 0.019319615 -0.007652647 0.018574051 -0.017984009 0.005604773 -0.009506922 -0.016196464 0.098322576 0.033494449 0.083794728 0.002759782 -0.000229667 -0.001034644 0.000112155 -0.000413010 -0.000773818 0.005774375 0.004005089 0.010880291 -0.019713830 0.000342178 0.006349585 0.003064156 0.002524652 0.009696692 -0.021024140 0.009081910 -0.012268935 -0.001493495 0.029154532 0.000620839 -0.008061169 -0.008360795 -0.006040017 0.001114877 0.012959316 -0.022248361 0.004185007 -0.013263929 -0.000433568 0.019311032 0.025088745 0.010574074 -0.000660248 -0.000290359 0.000966842 -0.000725167 0.000469028 0.001237831 0.000039452 -0.000206890 -0.003879542 0.000512961 -0.001186067 -0.003106440 0.001126052 0.000713835 -0.002779402 0.000097477 -0.001871120 -0.003994995 -0.001318206 -0.002678827 -0.000173734 -0.001687529 0.002858081 -0.000652111 0.002379567 0.008355614 0.002838459 -0.006938171 0.001112844 -0.004012582 -0.004148560 -0.007076044 -0.003144581 0.006527256 0.000491299 -0.002331153 0.004430236 -0.002126645 -0.001295095 0.002753360 0.000220202 0.002381837 0.001366664 -0.002323461 0.002288621 0.098322576 0.019626434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2387.17177117545 -2387.17179933708 -0.000028161630 -2387.17179679484 0.000002542238 -2387.17220612755 -0.000409332713 -2387.17220628394 -0.000000156389 -2387.17220619187 0.000000092069 -2387.17220650905 -0.000000317171 -2387.17220653063 -0.000000021586 -2387.17220653147 -0.000000000840 -2387.17220653169 -0.000000000215 -2387.17220653170 -0.000000000018 -2387.17220653176 -0.000000000059 -2387.17220653 12 2.379010624913e+03 -9.370897658346e+03 2.741026791302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730314 -100.728960 -88.114290 -76.542384 -18.831571 -18.821220 -18.818445 -18.776060 -10.014666 -9.991901 -9.972006 -9.971196 -9.939097 -9.928601 -9.919740 -9.912992 -9.912458 -9.912189 -9.909735 -9.208999 -9.207617 -7.716014 -7.035514 -7.034029 -7.020659 -7.020347 -7.019294 -7.019045 -6.511425 -5.737844 -5.733092 -5.727750 -4.727930 -4.727555 -4.727203 -1.015066 -0.973000 -0.955406 -0.909195 -0.839772 -0.805048 -0.773718 -0.746358 -0.705528 -0.693584 -0.669981 -0.665825 -0.644482 -0.596517 -0.570948 -0.544569 -0.521135 -0.507967 -0.502530 -0.486763 -0.482990 -0.454855 -0.454763 -0.449010 -0.429414 -0.422835 -0.414925 -0.410775 -0.400737 -0.388649 -0.387525 -0.375234 -0.364141 -0.357358 -0.348439 -0.342114 -0.331940 -0.325582 -0.325545 -0.320662 -0.318998 -0.307882 -0.306552 -0.304002 -0.296215 -0.292200 -0.290648 -0.281272 -0.274522 -0.271236 -0.265064 -0.226500 -0.217729 -0.205100 -0.090924 -0.057537 -0.049542 -0.045696 -0.023664 -0.004694 0.000164 0.008843 0.023584 0.034520 0.044732 0.061429 0.073973 0.084174 0.091097 0.102779 0.110991 0.120212 0.123834 0.128665 0.135060 0.140180 0.143587 0.156117 0.158514 0.161941 0.169572 0.177729 0.186655 0.192115 0.205589 0.212907 0.221692 0.225759 0.233290 0.238961 0.250050 0.256847 0.260446 0.267185 0.278992 0.285057 0.290295 0.292705 0.299329 0.304451 0.310746 0.313117 0.325587 0.339736 0.345515 0.355944 0.359717 0.367321 0.375657 0.378066 0.396476 0.403880 0.413840 0.418665 0.427386 0.437954 0.448830 0.451763 0.464814 0.476097 0.480199 0.491280 0.500368 0.511340 0.548164 0.558007 0.572281 0.583555 0.594287 0.599433 0.616194 0.629650 0.640449 0.641890 0.654502 0.661458 0.666497 0.685559 0.693273 0.699243 0.713746 0.736363 0.747664 0.756988 0.765281 0.794231 0.810648 0.829717 0.849465 0.854151 0.872099 0.884661 0.893710 0.896472 0.922790 0.955355 0.970929 0.975261 0.977221 0.990611 1.000501 1.026268 1.037417 1.044968 1.057691 1.069984 1.078051 1.127408 1.132889 1.143298 1.148320 1.171949 1.187239 1.209465 1.223245 1.306705 1.366990 1.417546 1.491659 1.514132 1.605628 1.769929 4.619545 4.632698 4.721243 5.098961 5.118707 5.239745 5.842516 5.858990 5.860406 5.863677 5.887319 5.894291 6.225689 7.433609 8.650905 8.810724 22.266021 22.358528 22.458332 22.475720 22.502588 22.571049 22.609270 22.613750 22.648119 22.665956 22.728131 41.411815 41.437187 41.472668 41.539572 166.584254 191.693461 217.530334 217.712893 137.016944 137.016949 121.095933 106.133310 29.116930 29.117677 29.117223 29.118513 15.957977 15.958116 15.959112 15.959194 15.955625 15.955887 15.957315 15.958430 15.956897 15.956638 15.955501 21.398415 21.398465 18.391814 20.478501 20.478587 20.498081 20.498832 20.498459 20.498491 15.609511 17.453855 17.460014 17.469797 14.677585 14.674519 14.674750 2.486291 2.663455 2.689026 2.851371 2.496359 1.677209 3.154191 1.430534 1.766053 2.017364 2.034654 1.824982 1.684352 1.790432 2.148487 1.295193 1.966969 1.492709 1.759902 1.646137 1.685523 1.544761 1.131991 1.374495 1.715636 1.332378 1.915760 1.277173 1.620288 1.832786 1.603410 1.340229 1.336054 1.403285 1.811564 1.681549 1.974906 1.895921 1.485828 1.514155 1.774151 1.781887 1.547627 2.339684 1.518247 2.432091 2.132334 2.503412 2.163447 2.273166 2.316189 1.609114 2.090749 1.246003 3.421970 3.041938 1.648249 1.860617 2.763402 2.690298 1.904966 2.844265 1.477053 2.225489 2.058905 1.920383 1.983868 1.265383 1.287195 1.385698 1.270994 1.500203 1.291678 1.384192 1.318197 1.219892 1.398847 1.180080 1.238663 1.337129 1.275777 1.378346 1.469867 1.396372 1.434727 1.474572 1.396526 1.337717 1.488945 1.286192 1.176098 1.313133 2.080814 1.453404 1.441577 1.577752 1.631517 1.660810 1.524904 1.612828 1.668160 1.799268 1.750317 1.795877 1.693057 1.548190 1.813427 1.788793 1.614328 1.865597 1.945442 1.933487 1.867480 2.158055 1.953110 2.066423 2.513662 2.241646 2.192196 2.585383 2.363765 2.887744 2.394325 2.453697 2.516813 2.350271 2.399075 3.173886 2.323706 2.145441 2.770411 2.645043 2.872736 2.818840 2.538221 2.622841 2.672893 2.972756 2.838881 2.746454 3.061522 2.746833 2.676772 2.827483 2.545282 2.872563 2.728950 2.867994 2.776966 2.804328 2.958936 2.890893 3.004239 2.943784 2.930897 3.039686 2.897082 3.054088 2.976258 3.106561 2.845933 2.877518 3.261250 3.083787 2.975956 2.854026 2.830520 2.704085 2.623756 3.034067 2.896197 3.113730 2.731913 2.626256 2.836171 2.966171 2.857795 3.115058 4.984602 4.622508 4.994994 5.408436 11.476184 11.469308 11.502506 13.841185 13.892281 13.875151 16.514071 16.527183 16.521648 16.573336 16.531165 16.592286 25.415223 29.787634 34.781350 34.864774 57.391810 57.404391 57.406450 57.391729 57.406319 57.406548 57.402462 57.401866 57.378770 57.382998 57.386875 105.851182 105.849139 105.847637 105.842142 431.464749 495.271568 561.752819 561.952988 2.379010624913D+03 PT4158.500S 2017-10-26T15:23:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl S P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H 0.087489 0.095125 0.259383 1.451754 -0.499887 -0.510438 -0.496776 -0.591137 -0.366429 -0.371264 -0.495057 -0.299494 -0.040446 -0.341858 -0.140495 -0.544281 -0.495774 0.082443 -0.429176 0.218207 0.216638 0.221236 0.220198 0.227573 0.228677 0.245178 0.246153 0.262721 0.246391 0.273214 0.245159 0.244570 0.250826 0.299579 0.00000 -18.82122 -18.81845 -18.77606 -10.01467 -9.99190 -9.97201 -9.97120 -9.93910 -9.92860 -9.91974 -9.91299 -9.91246 -9.91219 -9.90973 -9.20900 -9.20762 -7.71601 -7.03551 -7.03403 -7.02066 -7.02035 -7.01929 -7.01904 -6.51143 -5.73784 -5.73309 -5.72775 -4.72793 -4.72756 -4.72720 -1.01507 -0.97300 -0.95541 -0.90920 -0.83977 -0.80505 -0.77372 -0.74636 -0.70553 -0.69358 -0.66998 -0.66583 -0.64448 -0.59652 -0.57095 -0.54457 -0.52113 -0.50797 -0.50253 -0.48676 -0.48299 -0.45485 -0.45476 -0.44901 -0.42941 -0.42284 -0.41492 -0.41077 -0.40074 -0.38865 -0.38752 -0.37523 -0.36414 -0.35736 -0.34844 -0.34211 -0.33194 -0.32558 -0.32555 -0.32066 -0.31900 -0.30788 -0.30655 -0.30400 -0.29622 -0.29220 -0.29065 -0.28127 -0.27452 -0.27124 -0.26506 -0.22650 -0.21773 -0.20510 -0.09092 -0.05754 -0.04954 -0.04570 -0.02366 -0.00469 0.00016 0.00884 0.02358 0.03452 0.04473 0.06143 0.07397 0.08417 0.09110 0.10278 0.11099 0.12021 0.12383 0.12867 0.13506 0.14018 0.14359 0.15612 0.15851 0.16194 0.16957 0.17773 0.18666 0.19212 0.20559 0.21291 0.22169 0.22576 0.23329 0.23896 0.25005 0.25685 0.26045 0.26719 0.27899 0.28506 0.29029 0.29271 0.29933 0.30445 0.31075 0.31312 0.32559 0.33974 0.34551 0.35594 0.35972 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74386 1.22399 0.97477 1.01053 1.09661 0.91824 1.79665 1.79302 1.79727 0.22791 0.22778 0.22778 0.84456 0.80288 0.85329 0.83250 0.75538 0.83988 0.74385 1.22399 0.97477 1.01045 1.09727 0.91521 1.79490 1.80067 1.79139 0.22808 0.22710 0.22829 0.82186 0.90127 0.77789 0.80298 0.89182 0.73169 0.74105 1.22734 0.97794 1.00736 1.08773 0.86929 1.79602 1.79784 1.80183 0.21066 0.21047 0.21022 0.67532 0.69819 0.74399 0.49637 0.54273 0.69860 0.74229 1.22725 0.95487 1.02580 1.05236 0.22194 1.83057 1.82770 1.82961 0.16451 0.16609 0.16525 0.57469 0.53031 0.55796 0.20158 0.31399 0.20110 1.13247 0.85930 0.94193 0.96838 0.94731 1.29097 1.15288 0.26475 0.50296 0.44208 1.13244 0.85936 0.94076 0.95206 1.10927 1.24381 1.04492 0.39056 0.49115 0.34563 1.13241 0.85935 0.94178 0.94057 1.22824 1.01147 1.16786 0.45195 0.31490 0.44779 1.13276 0.85898 0.97127 1.01164 1.06140 1.17434 1.06770 0.41221 0.48612 0.41065 1.17431 0.81426 0.72485 0.62256 0.84198 0.92494 0.88340 0.04449 0.20187 0.13435 1.17427 0.81422 0.72542 0.61745 0.84849 0.93536 0.88728 0.03510 0.20562 0.12229 1.17426 0.81419 0.72145 0.67216 0.85718 0.92969 0.88875 0.08213 0.20619 0.13880 1.17448 0.81409 0.74919 0.64236 0.75032 0.96321 0.84832 0.03069 0.19892 0.10784 1.17448 0.81397 0.74906 0.55595 0.91913 0.80158 0.82902 0.01436 -0.03472 0.18300 1.17438 0.81415 0.75121 0.51598 0.87375 0.91396 0.83125 0.06772 0.17832 0.20681 1.17442 0.81425 0.75902 0.44327 0.90936 0.88042 0.81926 0.15096 0.00019 0.17560 1.17444 0.81420 0.75545 0.63519 0.81241 0.92451 0.85656 0.11799 0.14942 0.27567 1.17439 0.81438 0.75146 0.68063 0.77294 0.98229 0.86611 0.09795 0.19425 0.14558 1.17442 0.81437 0.76791 0.34322 0.84230 0.84425 0.86816 0.17258 -0.11416 0.15028 1.17446 0.81419 0.73855 0.73534 0.83786 0.86645 0.81968 0.16125 0.09069 0.13729 0.51272 0.27633 0.51246 0.26934 0.51130 0.26652 0.51110 0.26782 0.50958 0.26607 0.51072 0.26448 0.51330 0.24589 0.51251 0.24880 0.51212 0.23477 0.51135 0.24564 0.50742 0.23008 0.51061 0.24023 0.51035 0.24014 0.51031 0.24266 0.49992 0.20620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl S P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H 0.033104 0.036531 0.207065 1.412143 -0.503024 -0.509969 -0.496309 -0.587075 -0.367017 -0.365496 -0.484793 -0.279406 -0.005832 -0.327534 -0.126745 -0.515835 -0.479969 0.136669 -0.375768 0.210949 0.218198 0.222176 0.221085 0.224353 0.224806 0.240804 0.238695 0.253112 0.243013 0.262500 0.249155 0.249508 0.247022 0.293886 0.00000 -6.51582875e-01 7.28082980e-01 -1.06324885e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6562 1.8506 -2.7025 3.6703 -134.2754 -145.1048 -142.3808 0.0310 -10.8499 -7.1983 6.3116 -4.5178 -1.7938 0.0310 -10.8499 -7.1983 -177.8253 166.3003 -13.7012 -75.4489 89.2527 -92.8337 -39.9508 43.9455 -19.9177 -58.6340 -13291.0738 -3402.3339 -875.0411 498.9343 -278.9838 560.9422 -4.1179 -454.1543 -17.6352 -2853.7857 -2481.5070 -681.5250 -88.6795 -176.0574 188.9855 0 -2387.1722065 3.951E-9 3.147E-5 4.6925154,-3.3588747,-1.3336406,0.0230127,-8.0666283,-5.3517545 C01 [X(C11H15Cl2O4P1S1)] -0.6515829 0.728083 -1.0632489 @ 0.000021668 -0.000029776 0.000024916 -0.000030369 -0.000014925 -0.000036264 0.000001700 -0.000004767 -0.000006161 0.000125586 0.000047718 0.000158288 0.000029642 0.000021510 0.000016006 -0.000004058 0.000009002 -0.000001287 -0.000061806 -0.000006257 -0.000074645 -0.000101762 -0.000026878 -0.000099929 -0.000007883 -0.000005792 -0.000007640 0.000023539 0.000010595 0.000006405 0.000016962 0.000015435 0.000011957 -0.000060367 -0.000026211 -0.000007736 -0.000004851 0.000005636 0.000007245 -0.000008520 0.000006071 -0.000015374 -0.000001612 0.000020001 0.000006094 -0.000000265 -0.000012984 -0.000004224 0.000029259 0.000014814 -0.000030693 0.000049505 -0.000062952 0.000057083 -0.000001387 0.000040177 0.000002321 -0.000005097 0.000000583 -0.000001068 -0.000002003 -0.000000503 0.000003392 0.000000306 -0.000003162 -0.000005922 0.000004726 -0.000000552 -0.000004719 0.000002825 -0.000001755 -0.000004330 -0.000002314 -0.000002222 -0.000003862 0.000008165 0.000001716 0.000004215 -0.000004867 0.000000128 -0.000001233 0.000007383 0.000005550 0.000000879 -0.000004608 -0.000000987 -0.000003297 -0.000009089 0.000008813 -0.000007312 -0.000003425 -0.000003091 0.000004332 0.000000307 -0.000005055 0.000006725 -0.000001412 -0.000006907 0.000007528 -0.000005882 0.000007028 -0.000001693 330.0600609999999 AuxInfo=1/0/N:17,9,10,15,11,14,12,16,18,13,19,1,2,8,6,5,7,4,3/E:(12,13)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,14.1,18.4/rA:34ClClSP4OOOO1CCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s5s10;s3s11;s13;s14;s3s15;s6;s7;s1s2s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000182119 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H15Cl2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.0600609999999 0 1 AuxInfo=1/0/N:17,9,10,15,11,14,12,16,18,13,19,1,2,8,6,5,7,4,3/E:(12,13)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,14.1,18.4/rA:34ClClSP4OOOO1CCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s5s10;s3s11;s13;s14;s3s15;s6;s7;s1s2s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24442.inp" -scrdir="/scratch/" chk=000182119-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 000182119 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 35 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000056 0.103955 0.029700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.206870e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1863.6880334502 252 564 252 89 89 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.0600609999999 AuxInfo=1/0/N:17,9,10,15,11,14,12,16,18,13,19,1,2,8,6,5,7,4,3/E:(12,13)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,14.1,18.4/rA:34ClClSP4OOOO1CCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s5s10;s3s11;s13;s14;s3s15;s6;s7;s1s2s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052379 0.000000 10.111297 7.862437 0.000000 5.470470 4.787964 8.462561 0.000000 6.203537 5.210437 7.099941 1.698072 0.000000 6.640553 5.408763 8.665430 1.713224 2.643650 0.000000 4.064639 3.057194 8.217442 1.779173 2.765166 2.643595 0.000000 5.549556 5.707203 9.782278 1.581438 2.778790 2.859701 2.803611 0.000000 8.334362 6.357480 3.445426 5.302052 3.819032 5.513462 5.525445 6.587513 0.000000 7.477693 5.930158 4.859264 4.033258 2.416057 4.534667 4.530122 5.171238 1.547369 0.000000 9.349268 7.556437 2.888489 6.585142 4.979279 6.938458 6.877651 7.718733 1.553804 2.564387 0.000000 6.687855 5.018638 5.783910 2.783379 1.506075 3.095962 3.238859 4.162900 2.537827 1.526758 3.920051 0.000000 10.366296 8.316881 1.817297 7.855644 6.321426 8.042595 7.996716 9.086621 2.565933 3.924752 1.506411 5.103061 0.000000 11.729100 9.629340 2.638380 8.930974 7.379818 8.975813 9.198555 10.152461 3.687236 5.008971 2.617345 6.173378 1.387215 0.000000 12.516839 10.250666 2.638205 10.057276 8.573639 10.032492 10.156460 11.351461 4.778212 6.217793 3.847485 7.274672 2.381413 1.445810 0.000000 11.883836 9.537608 1.796325 9.980140 8.585281 10.013558 9.836866 11.325509 4.787443 6.279940 4.041760 7.229556 2.568810 2.365593 1.383761 0.000000 6.838400 5.755185 9.905575 2.756327 4.057908 1.486171 3.225663 3.446096 6.889820 5.989417 8.356326 4.512347 9.394422 10.314320 11.304948 11.233814 0.000000 2.751293 2.773988 8.904710 2.746045 3.693692 3.917400 1.404147 3.124296 6.437767 5.398264 7.654499 4.329762 8.799990 10.074725 11.015928 10.609929 4.300695 0.000000 1.801758 1.794288 8.830445 3.992555 4.708294 5.016512 2.392962 4.470422 6.820834 5.997342 7.983586 5.049052 8.994883 10.322686 11.133413 10.567088 5.330492 1.352446 0.000000 7.804817 5.615517 3.038427 5.434967 4.141733 5.668167 5.293802 6.800970 1.108168 2.188257 2.185034 2.776724 2.805539 4.060563 4.893192 4.586037 6.945723 6.129397 6.309600 0.000000 9.002653 6.849748 3.769028 5.521341 4.148574 5.391646 5.854349 6.880448 1.107478 2.194609 2.182189 2.785068 2.800585 3.608340 4.653753 4.808657 6.708242 6.930383 7.385094 1.777013 0.000000 8.246611 6.899753 5.470200 4.288773 2.617304 4.730160 5.155300 5.237223 2.190402 1.106462 2.806062 2.157266 4.217625 5.087511 6.422231 6.709408 6.214126 6.046730 6.799242 3.105511 2.551628 0.000000 6.925396 5.680421 4.986095 4.190467 2.622163 5.054691 4.519120 5.146304 2.189531 1.106407 2.803012 2.158409 4.213537 5.410519 6.589545 6.542634 6.480672 5.118754 5.619683 2.543690 3.109113 1.781010 0.000000 8.902807 7.358843 3.123848 6.657287 5.053311 7.267337 6.852904 7.673122 2.178015 2.761509 1.109039 4.183508 2.160821 3.332430 4.443125 4.465764 8.695830 7.442913 7.692525 2.539029 3.089816 3.096218 2.540482 0.000000 9.987612 8.346575 3.809675 6.754589 5.088867 7.074068 7.314064 7.775607 2.183756 2.794827 1.107382 4.209785 2.127035 2.731820 4.142306 4.658292 8.525312 8.136418 8.613216 3.095612 2.525213 2.580477 3.137832 1.774976 0.000000 7.465343 5.615882 6.068137 3.082091 2.126353 2.768528 3.706139 4.513901 2.835413 2.198341 4.274034 1.104421 5.304849 6.207455 7.281159 7.334296 4.137889 4.974100 5.749144 3.175875 2.630438 2.524191 3.097672 4.778690 4.451015 0.000000 5.952373 3.996851 5.622768 2.947301 2.137197 3.303031 2.741214 4.412765 2.829649 2.196690 4.267855 1.106363 5.296227 6.473434 7.425404 7.173411 4.537113 3.776557 4.267848 2.613621 3.175968 3.096606 2.524983 4.430359 4.797474 1.807263 0.000000 12.247151 10.254233 3.696257 9.047998 7.459053 9.056633 9.518785 10.191239 4.030013 5.159782 2.938153 6.364255 2.177075 1.093616 2.241676 3.392941 10.418245 10.441458 10.814540 4.641693 3.842365 5.000693 5.632309 3.707213 2.613912 6.320373 6.833697 0.000000 13.599870 11.302399 3.694193 11.002428 9.515291 10.900648 11.160842 12.292743 5.758802 7.176048 4.817759 8.224383 3.406800 2.243398 1.092744 2.180591 12.156267 12.057316 12.198343 5.932652 5.530911 7.291813 7.592898 5.438161 4.961258 8.153820 8.422210 2.651756 0.000000 12.395235 9.971146 2.512535 10.805444 9.475814 10.811008 10.534184 12.183325 5.723804 7.224236 5.070180 8.091056 3.627938 3.423409 2.239067 1.088427 11.973269 11.271208 11.124153 5.388536 5.736949 7.720835 7.456134 5.425118 5.734694 8.192798 7.933513 4.409385 2.671215 0.000000 7.824993 6.474120 10.044975 3.641526 4.686241 2.056516 4.142172 4.421463 7.094270 6.356063 8.571934 4.909608 9.505281 10.317211 11.260841 11.243971 1.099240 5.306269 6.262071 7.186154 6.742000 6.526828 6.994717 9.037938 8.703618 4.302360 4.995174 10.386196 12.048865 11.966990 0.000000 6.133414 4.981058 9.916738 3.040862 4.430745 2.135335 2.860911 3.790049 7.114236 6.293095 8.618877 4.773904 9.602096 10.600035 11.510155 11.306299 1.103620 3.806265 4.652347 6.998450 7.007595 6.689362 6.689797 8.896542 8.919085 4.533764 4.537339 10.811682 12.399513 11.977154 1.809337 0.000000 7.025247 6.401566 10.780725 2.994723 4.448948 2.139754 3.710652 3.142818 7.647749 6.598850 9.053875 5.190639 10.180953 11.099228 12.157148 12.134924 1.103857 4.556207 5.695848 7.778563 7.517226 6.710712 7.014039 9.338508 9.143838 4.897284 5.315323 11.141347 13.008033 12.910752 1.807970 1.816903 0.000000 2.919924 3.794866 9.694868 2.859064 3.936739 4.220653 2.145672 2.638632 7.075757 5.875184 8.217144 4.882292 9.459829 10.717682 11.738398 11.405024 4.539128 1.096938 2.144657 6.890920 7.591068 6.375051 5.533693 7.955693 8.594872 5.533360 4.527755 11.008585 12.774043 12.113684 5.615604 4.183465 4.531422 0.000000 C11H15Cl2O4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.0600609999999 AuxInfo=1/0/N:17,9,10,15,11,14,12,16,18,13,19,1,2,8,6,5,7,4,3/E:(12,13)/CRV:4.3,6.3,8.3,9.3,10.3,11.3,14.1,18.4/rA:34ClClSP4OOOO1CCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s9;s9;s5s10;s3s11;s13;s14;s3s15;s6;s7;s1s2s18;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3187772 0.0868649 0.0737831 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= 12880 NPrTT= 61865 LenC2= 9667 LenP2D= 28276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.53D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 228 228 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2386.54615365880 -2385.75271875373 0.793434905070 -2385.87195664227 -0.119237888545 -2386.79861583348 -0.926659191206 -2387.04037101270 -0.241755179219 -2387.10058247212 -0.060211459425 -2387.16509184429 -0.064509372168 -2387.17050231961 -0.005410475324 -2387.17173501414 -0.001232694524 -2387.17186886744 -0.000133853299 -2387.17188507692 -0.000016209481 -2387.17189217024 -0.000007093323 -2387.17208107374 -0.000188903493 -2387.17208080130 0.000000272435 -2387.17208119279 -0.000000391487 -2387.17208149737 -0.000000304587 -2387.17208156029 -0.000000062922 -2387.17208156657 -0.000000006277 -2387.17208156704 -0.000000000467 -2387.17208156709 -0.000000000045 -2387.17208156711 -0.000000000027 -2387.17208157 21 2.379011096248e+03 -9.370898699030e+03 2.741027487765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226744. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.38D+02 9.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.31D+02 2.45D+00. 102 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 7.83D-01 1.59D-01. 102 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.02D-03 3.42D-03. 79 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 4.25D-07 7.49D-05. 12 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.27D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 3.69D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.269 4.779 201.137 -28.106 11.381 141.591 365.748 22.215 373.751 -78.544 47.009 263.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2262.400S 2017-10-26T15:32:43.000+02:00 -100.73031 -100.72892 -88.11430 -76.54238 -18.83157 -18.82121 -18.81844 -18.77606 -10.01466 -9.99189 -9.97201 -9.97119 -9.93910 -9.92860 -9.91974 -9.91299 -9.91246 -9.91219 -9.90973 -9.20900 -9.20758 -7.71602 -7.03551 -7.03400 -7.02066 -7.02035 -7.01926 -7.01901 -6.51142 -5.73785 -5.73310 -5.72776 -4.72792 -4.72755 -4.72720 -1.01506 -0.97300 -0.95540 -0.90919 -0.83977 -0.80505 -0.77371 -0.74635 -0.70553 -0.69358 -0.66998 -0.66582 -0.64448 -0.59652 -0.57095 -0.54457 -0.52113 -0.50797 -0.50253 -0.48676 -0.48299 -0.45485 -0.45476 -0.44901 -0.42941 -0.42283 -0.41492 -0.41077 -0.40073 -0.38865 -0.38752 -0.37523 -0.36414 -0.35736 -0.34844 -0.34211 -0.33194 -0.32558 -0.32555 -0.32066 -0.31900 -0.30788 -0.30655 -0.30399 -0.29622 -0.29219 -0.29064 -0.28126 -0.27452 -0.27123 -0.26506 -0.22650 -0.21772 -0.20510 -0.09092 -0.05753 -0.04954 -0.04569 -0.02366 -0.00469 0.00016 0.00885 0.02359 0.03453 0.04473 0.06143 0.07397 0.08417 0.09110 0.10278 0.11099 0.12021 0.12383 0.12867 0.13506 0.14018 0.14359 0.15611 0.15851 0.16194 0.16958 0.17772 0.18668 0.19212 0.20560 0.21290 0.22168 0.22576 0.23331 0.23896 0.25005 0.25690 0.26046 0.26718 0.27899 0.28506 0.29030 0.29271 0.29934 0.30445 0.31076 0.31314 0.32562 0.33977 0.34556 0.35599 0.35973 0.36731 0.37567 0.37808 0.39648 0.40390 0.41384 0.41867 0.42740 0.43795 0.44883 0.45176 0.46481 0.47610 0.48022 0.49130 0.50036 0.51134 0.54820 0.55802 0.57229 0.58357 0.59425 0.59945 0.61621 0.62965 0.64047 0.64191 0.65450 0.66146 0.66650 0.68557 0.69329 0.69923 0.71375 0.73636 0.74767 0.75699 0.76529 0.79423 0.81064 0.82972 0.84948 0.85416 0.87211 0.88465 0.89371 0.89646 0.92280 0.95535 0.97093 0.97527 0.97722 0.99062 1.00052 1.02626 1.03742 1.04497 1.05770 1.06998 1.07806 1.12741 1.13289 1.14330 1.14832 1.17196 1.18725 1.20947 1.22324 1.30670 1.36699 1.41754 1.49166 1.51412 1.60563 1.76993 4.61956 4.63272 4.72126 5.09896 5.11870 5.23974 5.84255 5.85900 5.86045 5.86368 5.88735 5.89430 6.22570 7.43361 8.65092 8.81074 22.26603 22.35853 22.45833 22.47572 22.50259 22.57105 22.60927 22.61376 22.64813 22.66596 22.72813 41.41182 41.43719 41.47267 41.53958 166.58426 191.69346 217.53035 217.71291 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl S P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H 0.033083 0.036484 0.207080 1.412248 -0.503034 -0.510002 -0.496440 -0.587114 -0.366887 -0.365427 -0.484836 -0.279467 -0.005896 -0.327546 -0.126724 -0.515795 -0.479974 0.136848 -0.375739 0.210906 0.218175 0.222152 0.221055 0.224353 0.224808 0.240818 0.238715 0.253121 0.243005 0.262491 0.249161 0.249498 0.247010 0.293872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S P O O O O C C C C C C C C C C C 0.033083 0.036484 0.207080 1.412248 -0.503034 -0.510002 -0.496440 -0.587114 0.062194 0.077780 -0.035676 0.200066 -0.005896 -0.074425 0.116280 -0.253304 0.265695 0.430720 -0.375739 0.00000 -7.69288505e-01 -6.65619486e-01 1.02469419e+00 2.35268873e+02 4.77880099e+00 2.01136576e+02 -2.81063658e+01 1.13808877e+01 1.41591199e+02 -11.0525 -6.4454 -4.8455 -2.8408 0.0011 0.0012 0.0025 8.5558 18.3306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.9163 8.4064 18.1578 23.5972 29.7963 34.5983 49.4292 61.5198 72.7672 88.7880 89.1030 94.6303 121.0346 127.9917 156.2046 167.4943 204.0839 220.6507 238.8358 265.8892 277.2097 296.9779 310.9491 345.8035 377.4777 381.4137 421.6378 432.6840 455.8126 491.6621 560.2357 574.7432 600.9752 620.1778 640.1403 672.6608 695.6665 705.1702 741.1745 744.9574 791.1767 820.5589 831.4063 834.8332 877.7172 901.7895 909.1260 915.6090 965.0028 1014.4257 1023.6523 1045.6495 1068.0828 1070.3553 1076.3812 1088.7348 1092.8847 1113.1346 1130.1522 1146.8528 1173.2000 1218.2954 1241.7147 1249.9916 1280.8791 1281.9504 1288.1312 1305.9961 1337.8219 1351.4823 1370.4755 1424.4681 1456.0612 1459.4671 1466.8040 1469.8399 1475.5044 1483.3103 1487.1435 1561.1322 1659.0155 2968.9017 2980.9308 2995.4298 2995.9575 3004.8905 3018.7849 3040.3741 3059.1477 3087.2202 3102.8152 3140.4137 3141.7859 3162.5333 3182.5779 3237.9897 6.6009 6.0838 8.9403 7.3370 4.0266 4.8372 4.1104 2.9082 1.2782 3.7325 3.7001 2.8506 2.8061 4.7445 16.8258 5.4202 6.3777 7.2125 8.2573 8.8162 3.4752 8.2266 5.5206 4.6989 11.6745 5.9799 5.2547 6.5563 7.3673 4.7411 3.3302 10.2062 6.6930 4.5505 8.4959 13.0012 1.1852 6.1140 1.1405 7.8880 1.2008 3.6166 1.3610 1.3318 10.8482 1.3414 1.4317 7.2717 11.6524 3.9842 2.3493 2.6504 10.7714 1.4177 9.4866 1.1490 3.1977 1.2512 1.2945 1.4482 2.2496 1.3383 1.2696 1.2851 1.1197 1.1148 1.1552 1.3353 1.6897 1.6758 1.3771 1.1227 1.0827 1.0504 1.0778 1.0531 1.0943 6.8297 1.0927 6.3139 8.5298 1.0605 1.0599 1.0293 1.0590 1.0568 1.0978 1.1022 1.1049 1.1091 1.1064 1.1038 1.0933 1.0908 1.0966 1.1004 0.0002 0.0003 0.0017 0.0024 0.0021 0.0034 0.0059 0.0065 0.0040 0.0173 0.0173 0.0150 0.0242 0.0458 0.2419 0.0896 0.1565 0.2069 0.2775 0.3672 0.1573 0.4275 0.3145 0.3311 0.9801 0.5125 0.5504 0.7232 0.9018 0.6753 0.6158 1.9864 1.4242 1.0312 2.0512 3.4660 0.3379 1.7913 0.3691 2.5792 0.4429 1.4347 0.5543 0.5469 4.9240 0.6427 0.6972 3.5917 6.3932 2.4156 1.4504 1.7074 7.2399 0.9569 6.4758 0.8024 2.2503 0.9134 0.9742 1.1223 1.8243 1.1703 1.1534 1.1831 1.0823 1.0794 1.1294 1.3419 1.7818 1.8034 1.5239 1.3422 1.3524 1.3183 1.3663 1.3405 1.4037 8.8536 1.4238 9.0663 13.8322 5.5076 5.5491 5.4415 5.6006 5.6222 5.8943 6.0030 6.0924 6.2280 6.2761 6.4140 6.3582 6.4279 6.5444 6.7972 0.0462 0.1200 0.2254 0.1693 0.5018 0.9227 6.9082 1.5349 0.3727 0.8875 1.9472 0.8020 2.9655 3.4105 1.0802 2.4482 1.4426 3.7515 0.9545 4.0986 7.4976 10.9640 2.9495 18.4461 39.4031 19.0549 21.1022 50.6993 9.4497 7.6856 0.4078 3.5036 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