Gaussian 09 GINC-KIMIK2067 CBGUSER 000284406 EM64L-G09RevD.01 29-Mar-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 286.66500319999983 0 1 AuxInfo=1/0/N:19,16,17,12,13,14,15,10,11,6,9,18,8,7,1,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:31ClSFO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s2;s7;s8;s8;s9;s9;s10;s11;s12;s13;s3s14s15;s16s17;s6;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14294.inp" -scrdir="/scratch/" chk=000284406.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284406 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 35 32 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 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 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 3 0 1 0 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 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 1 2 2 2 2 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 7 4 5 6 8 18 7 20 21 9 22 10 11 12 13 14 23 15 24 16 25 17 26 18 27 18 28 19 29 19 30 31 1.8162 1.4519 1.4535 1.7789 1.7321 1.331 1.5178 1.1095 1.1178 1.5057 1.123 1.399 1.4011 1.404 1.4021 1.3969 1.0982 1.3956 1.0987 1.397 1.096 1.3977 1.0905 1.3986 1.0896 1.3997 1.0897 1.3987 1.0895 1.3986 1.0891 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 2 2 2 7 7 20 1 1 1 6 6 9 2 2 10 7 7 12 8 8 14 8 8 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 3 3 14 16 16 17 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 8 6 8 8 7 20 21 20 21 21 6 9 22 9 22 22 10 11 11 12 13 13 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 14 15 15 17 31 31 119.5805 106.472 107.9769 107.8231 109.5719 104.3486 112.3635 112.4031 109.08 110.26 109.7707 102.4943 107.4903 107.8553 105.1138 113.7059 110.999 111.187 120.4737 119.0546 120.4401 118.8527 121.3313 119.8154 120.3952 120.3426 119.2614 120.4598 119.9731 119.5646 119.9949 119.8784 120.1088 119.9367 120.3264 119.731 117.7407 120.8257 121.4323 117.6661 120.9519 121.3794 120.1251 119.755 120.1189 120.1957 119.812 119.9903 118.385 118.3377 123.2772 119.9314 120.0401 120.0277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 2 2 2 20 20 20 21 21 21 1 1 6 6 22 22 2 2 11 11 2 2 10 10 7 7 13 13 7 7 12 12 8 8 23 23 8 8 24 24 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 20 21 7 20 21 7 20 21 10 11 10 11 10 11 1 9 22 1 9 22 1 9 22 12 13 12 13 12 13 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 3 15 3 15 3 14 3 14 17 31 17 31 16 31 16 31 136.2411 -98.6861 14.2804 6.7625 131.8353 -115.1982 -109.6896 15.3832 128.3497 -163.0487 14.9152 -31.2767 146.6872 83.9533 -98.0828 -166.2491 74.4454 -51.8067 67.5115 -51.794 -178.0461 -44.6818 -163.9873 69.7606 134.1386 -45.5574 -106.764 73.5399 19.3891 -160.307 179.5947 -0.0764 1.6591 -178.0119 -179.6159 -0.2079 -1.6513 177.7567 -179.519 2.0161 0.1818 -178.2831 179.5595 0.4464 -0.1337 -179.2468 -0.7211 179.6905 178.9535 -0.635 0.7034 -179.8764 -178.707 0.7133 -0.0083 179.6225 178.4531 -1.9161 -0.088 -179.5837 179.0304 -0.4652 179.8728 -0.227 -0.5414 179.3588 -179.8643 0.2354 0.7181 -179.1823 -0.2134 179.4742 -179.8429 -0.1553 0.2619 -179.4258 179.7566 0.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 10731 NPrTT= 53734 LenC2= 9589 LenP2D= 30659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.01D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00543 0.00710 0.00915 0.01597 0.01814 0.02058 0.02070 0.02093 0.02099 0.02101 0.02108 0.02112 0.02113 0.02114 0.02116 0.02117 0.02123 0.02125 0.02127 0.02166 0.02234 0.04269 0.04405 0.05158 0.06353 0.07799 0.08713 0.09068 0.11551 0.11862 0.12781 0.14867 0.15923 0.15963 0.15996 0.15999 0.16000 0.16002 0.16004 0.16022 0.16525 0.17766 0.19180 0.20698 0.21964 0.21993 0.22021 0.22274 0.23334 0.23623 0.23681 0.24741 0.24999 0.25130 0.25943 0.26634 0.29389 0.31399 0.31861 0.32667 0.33461 0.33732 0.33833 0.34168 0.34773 0.34852 0.34861 0.34883 0.34921 0.35112 0.35376 0.41606 0.41652 0.41728 0.42103 0.45257 0.45538 0.45690 0.45861 0.45888 0.45929 0.46282 0.48442 0.56567 0.67105 0.94741 RFO step: Lambda=-2.31509858D-07. 1 2 0.00137816 0.00000049 0.00000025 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.68118 3.09264 3.09670 3.75190 3.57812 2.65467 2.86851 2.07847 2.08043 2.84631 2.07899 2.65481 2.65694 2.67970 2.68230 2.66772 2.06729 2.66867 2.06915 2.66992 2.07040 2.66466 2.07156 2.65981 2.06568 2.66020 2.06599 2.67210 2.06987 2.67568 2.06986 2.07039 2.13302 1.83191 1.85634 1.86750 1.88555 1.87642 1.91537 1.82782 1.75629 2.01032 1.97911 1.95038 1.81107 1.91409 1.79666 2.04256 1.92863 1.94934 2.07757 2.04232 2.16174 2.07822 2.12346 2.08148 2.06005 2.10844 2.11456 2.06172 2.09869 2.12224 2.10128 2.08533 2.09647 2.10056 2.09361 2.08861 2.06405 2.12096 2.09818 2.06145 2.12394 2.09774 2.09519 2.09109 2.09690 2.09684 2.09253 2.09379 2.06328 2.06279 2.15708 2.09096 2.09667 2.09551 2.65874 -1.45712 0.56830 0.36887 2.53620 -1.72157 -1.65298 0.51435 2.53977 -2.75526 0.32863 -0.43690 2.64699 1.57301 -1.62629 -2.87298 1.29952 -0.95762 1.35329 -0.75740 -3.01454 -0.92450 -3.03518 0.99086 1.97580 -1.17291 -2.25174 0.88273 -0.00445 3.13002 3.10041 -0.02417 0.02072 -3.10385 -3.10482 0.00234 -0.02398 3.08318 3.12312 -0.00251 -0.01153 -3.13716 -3.12715 0.04510 0.00731 -3.10362 -0.00123 3.13936 3.12328 -0.01931 0.00756 3.13881 -3.09912 0.03213 0.00728 -3.13996 3.13281 -0.01444 0.00115 -3.13401 3.11217 -0.02299 3.13709 -0.01458 -0.00352 3.12800 -3.14035 0.01132 0.01143 -3.12009 0.00128 3.13293 -3.13464 -0.00299 -0.00549 -3.13714 3.12967 -0.00198 -0.00001 0.00019 0.00019 -0.00014 -0.00001 -0.00011 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00000 -0.00011 0.00003 0.00005 0.00002 0.00002 -0.00002 0.00005 0.00002 -0.00001 -0.00007 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00008 0.00010 0.00010 -0.00056 0.00040 0.00001 0.00004 0.00000 -0.00002 0.00011 -0.00006 -0.00004 -0.00004 -0.00001 0.00002 0.00007 -0.00001 0.00008 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00005 0.00010 -0.00002 -0.00022 -0.00032 0.00007 0.00028 -0.00011 0.00004 0.00008 0.00018 0.00005 0.00005 -0.00008 -0.00008 -0.00008 -0.00004 -0.00012 0.00016 0.00008 -0.00008 0.00001 -0.00010 0.00004 0.00006 -0.00007 0.00005 0.00002 -0.00002 -0.00005 0.00006 0.00001 -0.00006 0.00005 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 0.00007 0.00000 -0.00001 0.00000 -0.00057 -0.00084 -0.00062 -0.00067 -0.00095 -0.00073 -0.00058 -0.00086 -0.00064 0.00015 0.00002 0.00019 0.00006 0.00019 0.00005 0.00019 0.00004 0.00030 0.00041 0.00026 0.00052 0.00036 0.00021 0.00047 0.00129 0.00122 0.00152 0.00145 0.00125 0.00118 -0.00016 -0.00012 0.00000 0.00003 0.00013 0.00005 -0.00002 -0.00010 0.00006 0.00028 0.00013 0.00034 0.00004 0.00016 -0.00003 0.00009 0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00005 0.00010 0.00003 -0.00013 -0.00014 -0.00035 -0.00035 -0.00007 0.00000 -0.00019 -0.00012 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00000 0.00003 0.00007 0.00003 -0.00001 0.00004 -0.00001 0.00007 0.00011 -0.00001 0.00004 -0.00007 0.00018 0.00019 -0.00039 -0.00006 -0.00015 0.00007 0.00001 -0.00001 -0.00005 0.00004 -0.00002 0.00005 -0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00001 0.00005 0.00002 0.00000 0.00001 0.00005 0.00000 0.00000 0.00008 0.00017 -0.00005 -0.00024 -0.00005 0.00010 -0.00007 -0.00003 0.00018 0.00001 0.00000 -0.00008 0.00013 0.00006 0.00006 -0.00019 0.00000 -0.00002 0.00005 0.00000 -0.00004 -0.00009 0.00006 0.00003 0.00003 -0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00004 0.00005 -0.00001 -0.00005 0.00007 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00005 0.00006 -0.00011 0.00001 0.00001 -0.00002 0.00059 0.00055 0.00052 0.00053 0.00049 0.00046 0.00065 0.00061 0.00059 0.00086 0.00116 0.00090 0.00120 0.00065 0.00095 -0.00073 -0.00079 -0.00059 -0.00065 -0.00072 -0.00052 -0.00054 -0.00061 -0.00041 -0.00125 -0.00140 -0.00115 -0.00131 -0.00135 -0.00150 0.00041 0.00025 0.00009 -0.00008 -0.00027 -0.00042 0.00005 -0.00010 -0.00007 -0.00033 0.00008 -0.00018 0.00022 0.00011 0.00006 -0.00005 -0.00014 -0.00005 0.00003 0.00012 -0.00014 0.00003 0.00002 0.00019 -0.00014 -0.00005 0.00013 0.00021 -0.00015 -0.00009 -0.00004 0.00002 -0.00010 0.00005 -0.00018 -0.00004 0.00024 0.00009 0.00007 -0.00008 0.00005 0.00008 -0.00003 -0.00001 0.00009 0.00006 0.00003 0.00001 -0.00015 0.00028 0.00029 -0.00096 0.00034 -0.00014 0.00011 0.00002 -0.00003 0.00007 -0.00002 -0.00006 0.00001 -0.00003 0.00005 0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00004 0.00004 0.00001 0.00005 0.00000 0.00000 0.00001 0.00006 0.00001 0.00001 0.00010 0.00021 0.00000 -0.00014 -0.00007 -0.00012 -0.00039 0.00004 0.00047 -0.00010 0.00003 0.00000 0.00031 0.00011 0.00011 -0.00026 -0.00008 -0.00010 0.00001 -0.00012 0.00012 -0.00002 -0.00003 0.00004 -0.00008 0.00000 0.00008 -0.00008 0.00007 0.00001 0.00000 -0.00006 0.00006 -0.00004 -0.00005 0.00009 0.00004 0.00003 -0.00007 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00029 -0.00010 -0.00014 -0.00046 -0.00026 0.00007 -0.00025 -0.00005 0.00101 0.00118 0.00109 0.00126 0.00083 0.00100 -0.00053 -0.00075 -0.00029 -0.00024 -0.00046 0.00000 -0.00018 -0.00040 0.00006 0.00004 -0.00018 0.00036 0.00014 -0.00010 -0.00032 0.00026 0.00013 0.00008 -0.00004 -0.00014 -0.00037 0.00003 -0.00020 -0.00001 -0.00006 0.00021 0.00016 0.00026 0.00027 0.00004 0.00005 -0.00011 -0.00005 0.00002 0.00008 -0.00012 -0.00002 0.00011 0.00021 -0.00027 -0.00019 -0.00022 -0.00014 -0.00022 -0.00008 -0.00023 -0.00010 -0.00008 0.00002 -0.00014 -0.00004 0.00020 0.00009 0.00010 -0.00001 0.00009 0.00007 0.00001 -0.00001 0.00016 0.00018 0.00002 0.00004 3.68103 3.09292 3.09698 3.75095 3.57845 2.65453 2.86862 2.07848 2.08040 2.84637 2.07897 2.65475 2.65695 2.67967 2.68235 2.66776 2.06729 2.66871 2.06914 2.66996 2.07039 2.66467 2.07160 2.65984 2.06568 2.66025 2.06599 2.67211 2.06989 2.67574 2.06987 2.07040 2.13312 1.83211 1.85635 1.86736 1.88547 1.87630 1.91498 1.82786 1.75676 2.01022 1.97915 1.95038 1.81139 1.91420 1.79677 2.04229 1.92855 1.94923 2.07757 2.04219 2.16186 2.07820 2.12344 2.08153 2.05998 2.10844 2.11464 2.06164 2.09876 2.12225 2.10127 2.08528 2.09653 2.10052 2.09356 2.08870 2.06409 2.12099 2.09811 2.06148 2.12393 2.09773 2.09517 2.09110 2.09690 2.09685 2.09257 2.09375 2.06328 2.06283 2.15704 2.09097 2.09668 2.09549 2.65876 -1.45742 0.56820 0.36873 2.53574 -1.72183 -1.65291 0.51410 2.53972 -2.75425 0.32982 -0.43581 2.64825 1.57384 -1.62528 -2.87351 1.29877 -0.95791 1.35305 -0.75786 -3.01453 -0.92468 -3.03558 0.99093 1.97585 -1.17309 -2.25138 0.88287 -0.00455 3.12970 3.10066 -0.02404 0.02081 -3.10390 -3.10496 0.00197 -0.02395 3.08298 3.12311 -0.00256 -0.01132 -3.13700 -3.12689 0.04537 0.00735 -3.10357 -0.00134 3.13931 3.12330 -0.01923 0.00744 3.13879 -3.09900 0.03235 0.00701 -3.14015 3.13259 -0.01458 0.00094 -3.13409 3.11194 -0.02309 3.13701 -0.01456 -0.00366 3.12796 -3.14015 0.01141 0.01152 -3.12010 0.00137 3.13299 -3.13463 -0.00301 -0.00533 -3.13696 3.12970 -0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000030 0.006008 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.457307e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 7 4 5 6 8 18 7 20 21 9 22 10 11 12 13 14 23 15 24 16 25 17 26 18 27 18 28 19 29 19 30 31 1.948 1.6366 1.6387 1.9854 1.8935 1.4048 1.518 1.0999 1.1009 1.5062 1.1002 1.4049 1.406 1.418 1.4194 1.4117 1.094 1.4122 1.0949 1.4129 1.0956 1.4101 1.0962 1.4075 1.0931 1.4077 1.0933 1.414 1.0953 1.4159 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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|-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 4 4 4 5 5 6 2 2 2 7 7 20 1 1 1 6 6 9 2 2 10 7 7 12 8 8 14 8 8 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 3 3 14 16 16 17 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 8 6 8 8 7 20 21 20 21 21 6 9 22 9 22 22 10 11 11 12 13 13 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 18 28 28 19 29 29 19 30 30 14 15 15 17 31 31 122.2133 104.9606 106.3607 107.0 108.0338 107.5108 109.7426 104.7266 100.628 115.1831 113.3948 111.7483 103.7669 109.6692 102.9412 117.0299 110.5025 111.6887 119.0359 117.0161 123.8586 119.0731 121.6655 119.2602 118.0323 120.805 121.1554 118.1278 120.2462 121.5956 120.3944 119.4807 120.1186 120.3534 119.9549 119.6685 118.2611 121.5223 120.2166 118.1125 121.6929 120.1919 120.0455 119.8105 120.1433 120.1403 119.8933 119.9654 118.2171 118.189 123.5914 119.8032 120.1305 120.0639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 2 2 2 20 20 20 21 21 21 1 1 6 6 22 22 2 2 11 11 2 2 10 10 7 7 13 13 7 7 12 12 8 8 23 23 8 8 24 24 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 7 20 21 7 20 21 7 20 21 10 11 10 11 10 11 1 9 22 1 9 22 1 9 22 12 13 12 13 12 13 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 19 29 19 29 19 30 19 30 3 15 3 15 3 14 3 14 17 31 17 31 16 31 16 152.3344 -83.4871 32.561 21.135 145.3134 -98.6385 -94.7085 29.47 145.518 -157.8647 18.8294 -25.0327 151.6613 90.1267 -93.1793 -164.6095 74.4571 -54.8675 77.5377 -43.3957 -172.7203 -52.9697 -173.9031 56.7723 113.2051 -67.2027 -129.0154 50.5768 -0.2551 179.3371 177.6403 -1.3848 1.1873 -177.8378 -177.8933 0.1342 -1.3742 176.6532 178.9416 -0.1437 -0.6605 -179.7458 -179.1726 2.5841 0.4188 -177.8245 -0.0708 179.8721 178.9508 -1.1064 0.4332 179.8405 -177.5663 1.8411 0.4173 -179.9066 179.4967 -0.8272 0.0661 -179.5656 178.3144 -1.3173 179.742 -0.8354 -0.2016 179.221 -179.9288 0.6485 0.6546 -178.7681 0.0734 179.5034 -179.6016 -0.1716 -0.3143 -179.7447 179.3171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.66500319999983 AuxInfo=1/0/N:19,16,17,12,13,14,15,10,11,6,9,18,8,7,1,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:31ClSFO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s2;s7;s8;s8;s9;s9;s10;s11;s12;s13;s3s14s15;s16s17;s6;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.330564 0.000000 8.608977 5.818999 0.000000 5.100160 1.451863 6.404401 0.000000 4.573060 1.453506 6.458010 2.510789 0.000000 2.694336 1.778916 6.504266 2.595594 2.619171 0.000000 1.816242 2.742785 7.336504 3.793923 2.806187 1.517795 0.000000 5.294015 1.732138 4.087011 2.580800 2.607637 2.773459 3.759442 0.000000 2.691267 3.351228 6.774186 4.687914 3.160854 2.531498 1.505710 3.786900 0.000000 5.614047 2.723138 3.603657 3.859682 3.013835 3.506426 4.038311 1.399021 3.519954 0.000000 6.218984 2.705672 3.602236 2.884757 3.819201 3.634002 4.880887 1.401116 5.038778 2.430349 0.000000 3.869062 3.702623 6.932347 5.102545 2.973632 3.497492 2.505691 4.089379 1.403961 3.539726 5.466066 0.000000 3.052364 4.271549 6.520543 5.570917 4.366072 3.242908 2.535458 4.270261 1.402091 3.828951 5.338640 2.427849 0.000000 6.738866 4.022914 2.344699 4.990543 4.382262 4.724929 5.294153 2.426178 4.614292 1.396937 2.815894 4.619408 4.589585 0.000000 7.256552 4.010495 2.345096 4.270649 4.977406 4.821163 5.969621 2.427619 5.870195 2.817603 1.395599 6.237987 5.923406 2.462407 0.000000 4.968492 4.813208 6.848753 6.252817 4.091990 4.701613 3.794371 4.794781 2.425658 3.867369 6.120722 1.397016 2.799501 4.603991 6.633196 0.000000 4.364607 5.261805 6.431239 6.639204 5.189750 4.515599 3.813903 4.948608 2.423926 4.131759 6.006557 2.797677 1.397710 4.572607 6.337894 2.421683 0.000000 7.448845 4.487986 1.331030 5.114093 5.163325 5.233299 6.103809 2.756006 5.654532 2.392964 2.391840 5.847828 5.566193 1.398581 1.399706 5.954938 5.677953 0.000000 5.170895 5.493626 6.602421 6.939045 5.080060 5.119220 4.306313 5.186537 2.800869 4.153228 6.371744 2.422650 2.424084 4.583226 6.683232 1.398659 1.398627 5.874923 0.000000 2.949024 2.428962 5.928022 3.201861 3.444560 1.109467 2.168146 2.733345 2.737842 3.368891 3.374814 3.884514 2.945571 4.359597 4.364040 4.879312 4.172137 4.742761 4.999094 0.000000 2.734633 2.390400 7.296359 2.595527 3.313509 1.117793 2.168161 3.571422 3.471509 4.508396 4.160901 4.469481 4.135854 5.690721 5.415336 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9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 0.74383 1.22403 0.97421 1.01128 1.08280 0.93038 1.79561 1.80271 1.78995 0.22800 0.22739 0.22846 0.83171 0.92208 0.75969 0.80649 0.95229 0.67782 0.74088 1.22760 0.97458 1.00650 1.14488 0.41220 1.80050 1.80032 1.80014 0.20750 0.20797 0.20784 0.76222 0.75501 0.75404 0.34182 0.41122 0.33442 1.13092 0.86135 1.02512 0.90439 1.34803 1.19916 1.40026 0.44316 0.35346 0.49145 1.13251 0.85908 0.95375 1.02877 1.12281 1.08299 1.21047 0.37762 0.35542 0.45411 1.13250 0.85911 0.95104 1.03456 1.15798 1.22580 1.03648 0.40248 0.45868 0.31459 1.17419 0.81400 0.71820 0.73757 0.85924 0.97976 0.88259 0.04864 0.27844 0.16923 1.17439 0.81392 0.71373 0.86166 0.82395 0.94671 0.81805 0.07554 0.22675 0.21151 1.17419 0.81388 0.74175 0.54692 0.91275 0.88351 0.89094 0.06597 -0.05189 0.19394 1.17434 0.81396 0.75450 0.33983 0.79727 0.88549 0.92742 0.21201 -0.25390 -0.20544 1.17438 0.81395 0.75784 0.51992 0.92774 0.89486 0.79388 0.17963 -0.11841 0.17442 1.17438 0.81403 0.75505 0.53754 0.87984 0.94388 0.79182 0.02234 0.10083 0.18745 1.17438 0.81397 0.75533 0.55087 0.75800 0.94261 0.92350 0.20245 0.16257 0.11928 1.17435 0.81400 0.75163 0.54012 0.76825 0.91345 0.94852 0.22886 0.00746 0.20867 1.17431 0.81412 0.75062 0.54565 0.88205 0.93890 0.82642 0.08902 0.15839 0.21678 1.17431 0.81414 0.75086 0.53945 0.92331 0.89817 0.82519 0.19065 0.04605 0.21286 1.17438 0.81410 0.75442 0.52309 0.76454 0.91419 0.94626 0.23598 -0.02989 0.15673 1.17438 0.81411 0.75567 0.52155 0.76501 0.93015 0.92771 0.22621 0.10394 0.01505 1.17447 0.81395 0.79031 0.27303 0.88484 0.76727 0.86530 -0.02447 0.00270 0.10123 1.17440 0.81413 0.75615 0.52619 0.76286 0.93438 0.92126 0.23627 0.12214 -0.00657 0.50016 0.19887 0.49358 0.16946 0.49908 0.15902 0.50638 0.20130 0.50560 0.20315 0.51069 0.19940 0.51605 0.22867 0.50963 0.21721 0.50964 0.21879 0.51801 0.24168 0.51850 0.24871 0.51851 0.24363 -0.1810 4.2217 -1.2121 4.3960 -127.3572 -134.2803 -122.0573 -2.2575 -7.7291 4.6859 0.5410 -6.3820 5.8410 -2.2575 -7.7291 4.6859 166.8962 96.6966 42.1211 -16.7138 26.7670 16.4834 33.5314 33.3481 14.2165 4.3884 -4150.1618 -2523.1634 -986.9409 -304.3984 -277.7122 -271.2433 -239.3034 -194.5980 -247.8736 -1158.1428 -826.2306 -562.5839 -117.3876 -67.8694 -109.7319 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 0 286.66500319999983 AuxInfo=1/0/N:19,16,17,12,13,14,15,10,11,6,9,18,8,7,1,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:31ClSFO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s2;s7;s8;s8;s9;s9;s10;s11;s12;s13;s3s14s15;s16s17;s6;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.574252 0.000000 9.027722 6.035624 0.000000 5.482370 1.636554 6.655334 0.000000 4.855915 1.638702 6.726031 2.867555 0.000000 2.739749 1.985422 6.937827 2.880595 2.920568 0.000000 1.947997 2.877874 7.484477 4.131913 3.030612 1.517952 0.000000 5.627414 1.893458 4.143163 2.830057 2.862107 3.128791 3.890680 0.000000 2.835225 3.493332 6.756320 4.994565 3.496490 2.578935 1.506202 3.809338 0.000000 5.988904 2.853241 3.696623 4.094744 3.157687 3.894880 4.169603 1.404867 3.603849 0.000000 6.483974 2.824986 3.695797 3.044692 4.082978 3.900104 4.952113 1.405993 4.957262 2.480212 0.000000 3.849701 4.120170 7.039969 5.727258 3.557637 3.714575 2.520950 4.360398 1.418035 3.773976 5.666098 0.000000 3.399659 4.159333 6.171621 5.544343 4.553046 3.140637 2.554998 3.946977 1.419412 3.698034 4.828330 2.448091 0.000000 7.132038 4.164090 2.413353 5.209121 4.538891 5.123292 5.415733 2.414676 4.649104 1.411695 2.852852 4.761116 4.400526 0.000000 7.551513 4.146205 2.413178 4.433138 5.226994 5.127013 6.038595 2.417283 5.761544 2.855709 1.412200 6.366434 5.384022 2.480970 0.000000 5.007323 5.164710 6.773247 6.797168 4.630145 4.902331 3.825325 4.945261 2.456485 4.014551 6.181885 1.412860 2.826749 4.629649 6.597920 0.000000 4.665707 5.196563 5.870687 6.644299 5.432980 4.481570 3.845185 4.587341 2.454767 3.946786 5.427080 2.825160 1.410079 4.262733 5.659595 2.448352 0.000000 7.796827 4.630914 1.404792 5.304420 5.369016 5.594711 6.191134 2.738381 5.591751 2.419833 2.418568 5.947844 5.161447 1.407509 1.407718 5.898316 5.108951 0.000000 5.345883 5.631230 6.190110 7.204406 5.467052 5.215613 4.344172 5.048031 2.838307 4.097264 6.074715 2.448708 2.449105 4.379609 6.267908 1.414017 1.415907 5.490799 0.000000 3.123767 2.502371 6.395107 3.236125 3.722775 1.099876 2.221428 3.013850 2.825150 3.829217 3.500125 4.124841 2.851440 4.849443 4.593062 5.107724 4.146629 5.126706 5.118890 0.000000 2.854469 2.441346 7.813139 2.757520 3.354388 1.100914 2.200748 3.906413 3.533328 4.836174 4.505931 4.608742 4.150865 6.082852 5.823576 5.879828 5.526343 6.456624 6.265461 1.821831 0.000000 2.442320 2.993803 8.075439 4.210840 2.618589 2.164332 1.100154 4.304713 2.168814 4.532489 5.474318 2.610883 3.469708 5.870561 6.625102 4.021944 4.623445 6.749280 4.845766 3.116145 2.533622 0.000000 5.660350 2.971774 4.596008 4.441736 2.731944 3.889229 3.786429 2.178195 3.098936 1.093965 3.463036 2.922223 3.499581 2.188061 3.949226 3.173385 3.714900 3.424257 3.564370 4.057626 4.848167 3.975580 0.000000 6.550875 2.913418 4.600916 2.548762 4.371148 3.898186 5.182359 2.174088 5.473112 3.459469 1.094947 6.313990 5.407042 3.946640 2.193964 6.989620 6.184613 3.426895 6.932877 3.503270 4.251429 5.682623 4.347440 0.000000 4.052336 4.161371 7.721538 5.710429 3.218785 3.951386 2.713464 4.738062 2.177230 4.238162 6.110478 1.095606 3.439890 5.351919 6.930169 2.179452 3.920742 6.571625 3.442140 4.603735 4.677814 2.334236 3.278661 6.684956 0.000000 3.247894 4.263268 6.300312 5.414585 4.995404 2.961130 2.777853 4.084082 2.184105 4.153382 4.703846 3.443223 1.096225 4.807492 5.288447 3.922655 2.172620 5.298858 3.439951 2.359089 3.861178 3.843964 4.192418 5.122338 4.347777 0.000000 7.680592 5.043768 2.638196 6.201384 5.166680 5.921194 5.986088 3.421225 5.010470 2.191202 3.945505 4.869392 4.733851 1.093109 3.459878 4.430319 4.286218 2.173612 4.116764 5.688389 6.929213 6.395170 2.549248 5.039378 5.479208 5.293655 0.000000 8.356892 5.018236 2.637500 5.035276 6.200940 5.929524 6.954222 3.424773 6.739458 3.948455 2.193584 7.417161 6.269681 3.459779 1.093275 7.638600 6.533833 2.173675 7.224325 5.306562 6.530031 7.578404 5.042042 2.560411 7.998639 6.048509 4.343205 0.000000 5.879885 5.882506 7.297447 7.516009 5.099418 5.814488 4.695914 5.675516 3.446594 4.624170 6.950955 2.175913 3.922070 5.154616 7.314927 1.095330 3.442580 6.503222 2.180530 6.110619 6.750548 4.695857 3.679649 7.796046 2.507190 5.017927 4.784197 8.370967 0.000000 5.358640 5.936499 5.747099 7.273967 6.356081 5.180000 4.726916 5.118677 3.445922 4.523585 5.728177 3.920444 2.174295 4.561991 5.756578 3.441052 1.095322 5.187133 2.180315 4.645205 6.201025 5.595655 4.493960 6.481544 5.016037 2.498681 4.548168 6.506124 4.348381 0.000000 6.387432 6.601363 6.312413 8.164154 6.406677 6.281223 5.439753 5.836199 3.933900 4.753696 6.783034 3.442032 3.441288 4.752916 6.781732 2.180617 2.181605 5.837002 1.095601 6.128089 7.342137 5.919686 4.270975 7.707429 4.348288 4.343220 4.260003 7.691722 2.514014 2.511854 0.000000 0.3976488 0.2390658 0.1782679 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 53734 LenC2= 9526 LenP2D= 30251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1647.17779752736 -1647.15376421238 0.024033314978 -1647.57277067649 -0.419006464109 -1647.62368626955 -0.050915593057 -1647.69967125753 -0.075984987983 -1647.70738014569 -0.007708888157 -1647.70842548565 -0.001045339959 -1647.70858629223 -0.000160806580 -1647.70861194045 -0.000025648220 -1647.70864071059 -0.000028770139 -1647.70864022214 0.000000488452 -1647.70864143308 -0.000001210941 -1647.70864162672 -0.000000193648 -1647.70864166344 -0.000000036716 -1647.70864166832 -0.000000004883 -1647.70864166845 -0.000000000130 -1647.70864166847 -0.000000000015 -1647.70864166855 -0.000000000083 -1647.70864167 18 1.643684627564e+03 -7.349474240486e+03 2.324781807137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.12252306e-02 1.66093251e+00 -4.76893426e-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 17 16 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018389622 -0.011439890 -0.029182934 -0.014532538 0.084119290 -0.071405382 0.029226002 0.050102374 0.000264305 0.122917096 -0.133970350 -0.046092778 -0.097367407 -0.015875871 0.156114474 -0.032760073 -0.001655589 -0.066394091 0.000752379 -0.005683657 0.027147298 0.031294383 0.051828478 0.002376859 -0.000226620 -0.006993893 0.005424576 -0.016144751 0.000189033 0.007270489 0.005961671 -0.014576197 -0.009320231 -0.000604936 -0.009997151 0.007471005 0.003417429 0.002143098 -0.006863149 -0.001907862 -0.000788387 0.002103502 0.001402390 -0.001177429 0.000005852 -0.001910941 0.001885630 0.010573805 -0.000144347 0.007098996 -0.007181812 -0.018417688 -0.031702996 -0.001101905 -0.002334963 0.010215015 0.005365192 0.001930664 0.001840484 0.009052687 0.002939845 0.000282397 0.012803330 0.005583559 0.011022902 -0.007175433 0.002507495 -0.000587024 -0.001103484 -0.002150757 0.000645008 0.001552209 -0.001114620 0.000782792 -0.001647081 -0.000515322 -0.000892023 -0.003370071 0.000872708 0.002826394 0.000389906 0.002115734 0.002332321 -0.000316964 -0.000596658 0.000335156 0.004044393 -0.000515335 0.003588977 -0.002585934 -0.001286913 0.004102111 0.001781367 0.156114474 0.032712590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1647.79667592201 -1647.79679944093 -0.000123518926 -1647.79679592067 0.000003520265 -1647.79680019046 -0.000004269792 -1647.79669585287 0.000104337591 -1647.79669438129 0.000001471580 -1647.79669629817 -0.000001916877 -1647.79669640732 -0.000000109152 -1647.79669662379 -0.000000216471 -1647.79669662578 -0.000000001995 -1647.79669662621 -0.000000000422 -1647.79669662635 -0.000000000142 -1647.79669662635 0.000000000001 -1647.79669663 13 1.641570436732e+03 -7.227575250977e+03 2.265479579460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698590 -88.296279 -24.298543 -18.768812 -18.767264 -10.022907 -9.994195 -9.973193 -9.970537 -9.955974 -9.955268 -9.950974 -9.950162 -9.944752 -9.932316 -9.931926 -9.930806 -9.930651 -9.930075 -9.176953 -7.888528 -7.002671 -6.989348 -6.989019 -5.908442 -5.906509 -5.905473 -1.128310 -0.970888 -0.881039 -0.828123 -0.817076 -0.783755 -0.735374 -0.726490 -0.716440 -0.701833 -0.698891 -0.641417 -0.603784 -0.602598 -0.572482 -0.564249 -0.541617 -0.515400 -0.491618 -0.480658 -0.470070 -0.452119 -0.446889 -0.435998 -0.431301 -0.423249 -0.419846 -0.417754 -0.412292 -0.397036 -0.392602 -0.389827 -0.373409 -0.370730 -0.369273 -0.354871 -0.341026 -0.333144 -0.330623 -0.323187 -0.276236 -0.271813 -0.269724 -0.261827 -0.254869 -0.250694 -0.246349 -0.244864 -0.241207 -0.236193 -0.105731 -0.089549 -0.081530 -0.075086 -0.060841 -0.036164 -0.022510 -0.013259 0.010520 0.026969 0.063986 0.069606 0.076090 0.080128 0.095526 0.098982 0.110329 0.116836 0.119764 0.124338 0.131883 0.141603 0.145071 0.151755 0.162418 0.168586 0.178069 0.191063 0.197770 0.206335 0.225358 0.236803 0.243770 0.250038 0.263446 0.268538 0.270197 0.285237 0.293616 0.295313 0.304056 0.309884 0.316019 0.328336 0.333471 0.337092 0.343089 0.345849 0.347136 0.352170 0.359630 0.361085 0.367032 0.373832 0.375294 0.390328 0.396475 0.398305 0.405001 0.424418 0.429705 0.443437 0.458441 0.461190 0.468344 0.470862 0.487964 0.493627 0.507529 0.518848 0.549335 0.573175 0.578979 0.580912 0.585312 0.599828 0.606331 0.617559 0.627480 0.638920 0.653002 0.666007 0.681421 0.690540 0.705324 0.712164 0.720009 0.745508 0.751936 0.784366 0.786373 0.800968 0.840033 0.858165 0.873850 0.879157 0.887448 0.892221 0.907985 0.923389 0.930557 0.932795 0.940553 0.963741 0.976273 0.993582 1.013874 1.017028 1.045969 1.063334 1.075705 1.112350 1.119949 1.152510 1.168215 1.183249 1.206162 1.246777 1.273767 1.303872 1.335944 1.397836 1.433340 1.488866 1.533135 1.908412 5.073789 5.124717 5.172556 5.901028 5.908353 5.926361 7.401330 8.680866 22.226481 22.283409 22.458623 22.478295 22.527759 22.536051 22.544271 22.585167 22.605800 22.630132 22.652105 22.661032 22.737271 22.751320 41.414688 41.444279 52.966531 191.649121 217.552100 137.017102 121.097969 37.167770 29.119356 29.119201 15.957799 15.958166 15.953414 15.954617 15.954832 15.954604 15.954707 15.954569 15.955099 15.954510 15.956032 15.954518 15.955929 15.955833 21.398747 18.405644 20.480284 20.497445 20.497916 17.467653 17.473634 17.475869 3.666361 2.579048 2.836364 1.587217 1.621475 1.808348 2.143429 1.637375 2.387059 1.651965 1.646634 2.457172 1.673022 1.515007 1.486338 1.882851 1.522439 1.742735 1.126799 1.904797 1.549177 1.353310 1.835143 1.369142 1.451621 1.202771 1.338439 2.053085 1.742211 1.224012 2.171544 1.802584 1.595203 1.516825 2.104580 1.491768 1.373177 2.338481 1.493029 1.398308 2.076240 1.173497 2.180576 1.806302 1.948723 1.464460 1.679410 2.254361 2.089380 2.238208 2.519202 2.096448 1.422163 2.138732 1.459091 2.348456 2.594896 2.482721 2.601226 2.549542 1.862257 1.291513 1.430726 1.526675 1.342456 1.490877 1.177440 1.247754 1.308304 1.251917 1.413905 1.306817 1.590598 1.391343 1.392779 1.163903 1.090816 1.114578 1.602709 1.307558 1.401432 1.281189 1.241615 1.330006 1.370854 1.436060 1.371734 1.395166 1.501181 1.523996 1.746790 1.726010 1.679349 1.778078 1.836236 1.624314 1.579258 1.923593 1.763411 1.929337 1.647607 1.728604 2.253437 1.978670 2.102744 2.061282 2.027916 2.018051 1.856024 1.923550 1.758557 2.158383 1.861988 2.007037 1.905991 2.340256 2.024135 2.304124 2.269320 1.868924 2.052172 2.430497 3.171766 2.591394 2.751030 2.520455 3.229670 2.468348 2.305249 2.251595 1.990137 2.308748 2.492790 2.907523 2.544710 2.523456 2.909786 2.715892 2.833406 2.640247 2.749589 2.675468 2.637775 2.905513 3.218408 2.901680 2.964961 2.966089 2.968230 2.994704 3.007866 2.863930 3.049552 3.002978 3.021561 3.235104 3.040038 3.052794 3.183157 3.182557 3.142423 2.803516 2.966903 2.676364 2.606030 2.710000 2.808272 2.990431 2.842213 3.071185 2.754732 4.442098 2.985529 2.943492 4.718550 6.420626 13.873274 13.824051 13.876948 16.521234 16.516801 16.574193 29.766848 34.755663 57.406078 57.407465 57.405426 57.413334 57.406951 57.406765 57.403794 57.396403 57.392836 57.386059 57.394142 57.396085 57.384780 57.381373 105.857028 105.852889 135.434857 495.417532 561.742138 1.641570436732D+03 PT3995S 2018-03-29T22:21:21.000+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 Cl S F O O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.011270 1.110357 -0.157301 -0.577524 -0.573220 -0.661867 -0.666216 -0.171960 0.554511 -0.118208 -0.207155 -0.402960 -0.355321 -0.396267 -0.375012 -0.253804 -0.233774 0.351365 -0.241208 0.300966 0.336965 0.341894 0.292323 0.291255 0.289902 0.255281 0.273163 0.271574 0.240316 0.232790 0.237863 0.00000 -10.02291 -9.99420 -9.97319 -9.97054 -9.95597 -9.95527 -9.95097 -9.95016 -9.94475 -9.93232 -9.93193 -9.93081 -9.93065 -9.93008 -9.17695 -7.88853 -7.00267 -6.98935 -6.98902 -5.90844 -5.90651 -5.90547 -1.12831 -0.97089 -0.88104 -0.82812 -0.81708 -0.78375 -0.73537 -0.72649 -0.71644 -0.70183 -0.69889 -0.64142 -0.60378 -0.60260 -0.57248 -0.56425 -0.54162 -0.51540 -0.49162 -0.48066 -0.47007 -0.45212 -0.44689 -0.43600 -0.43130 -0.42325 -0.41985 -0.41775 -0.41229 -0.39704 -0.39260 -0.38983 -0.37341 -0.37073 -0.36927 -0.35487 -0.34103 -0.33314 -0.33062 -0.32319 -0.27624 -0.27181 -0.26972 -0.26183 -0.25487 -0.25069 -0.24635 -0.24486 -0.24121 -0.23619 -0.10573 -0.08955 -0.08153 -0.07509 -0.06084 -0.03616 -0.02251 -0.01326 0.01052 0.02697 0.06399 0.06961 0.07609 0.08013 0.09553 0.09898 0.11033 0.11684 0.11976 0.12434 0.13188 0.14160 0.14507 0.15176 0.16242 0.16859 0.17807 0.19106 0.19777 0.20633 0.22536 0.23680 0.24377 0.25004 0.26345 0.26854 0.27020 0.28524 0.29362 0.29531 0.30406 0.30988 0.31602 0.32834 0.33347 0.33709 0.34309 0.34585 0.34714 0.35217 0.35963 0.36108 0.36703 0.37383 0.37529 0.39033 0.39647 0.39830 0.40500 0.42442 0.42971 0.44344 0.45844 0.46119 0.46834 0.47086 0.48796 0.49363 0.50753 0.51885 0.54934 0.57318 0.57898 0.58091 0.58531 0.59983 0.60633 0.61756 0.62748 0.63892 0.65300 0.66601 0.68142 0.69054 0.70532 0.71216 0.72001 0.74551 0.75194 0.78437 0.78637 0.80097 0.84003 0.85816 0.87385 0.87916 0.88745 0.89222 0.90798 0.92339 0.93056 0.93280 0.94055 0.96374 0.97627 0.99358 1.01387 1.01703 1.04597 1.06333 1.07571 1.11235 1.11995 1.15251 1.16821 1.18325 1.20616 1.24678 1.27377 1.30387 1.33594 1.39784 1.43334 1.48887 1.53313 1.90841 5.07379 5.12472 5.17256 5.90103 5.90835 5.92636 7.40133 8.68087 22.22648 22.28341 22.45862 22.47830 22.52776 22.53605 22.54427 22.58517 22.60580 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 0.74385 1.22400 0.97447 1.01183 1.08425 0.93254 1.79261 1.80160 1.79257 0.22883 0.22792 0.22870 0.78602 0.90287 0.78713 0.79100 0.96220 0.77836 0.74104 1.22737 0.97790 1.00521 1.13072 0.62022 1.79730 1.79707 1.79694 0.20905 0.20933 0.20876 0.70414 0.69825 0.70304 0.42746 0.47964 0.37197 1.13099 0.86131 1.02698 0.91654 1.35075 1.15494 1.40957 0.46937 0.37204 0.50085 1.13287 0.85891 0.97858 1.01891 1.03006 1.08686 1.14205 0.39511 0.42689 0.47078 1.13286 0.85893 0.97719 1.02165 1.14393 1.21414 0.90221 0.46373 0.49933 0.33069 1.17445 0.81397 0.73032 0.74865 0.79694 0.97914 0.83005 0.06549 0.27287 0.15789 1.17451 0.81390 0.72265 0.84420 0.77132 0.93464 0.83508 0.08230 0.16899 0.24684 1.17444 0.81392 0.74548 0.59161 0.87874 0.80395 0.89157 0.08535 -0.01361 0.12938 1.17438 0.81402 0.75582 0.35770 0.80114 0.88518 0.90903 0.16461 -0.25963 -0.22495 1.17440 0.81402 0.75924 0.52951 0.88654 0.88226 0.84001 0.18974 -0.06601 0.15081 1.17440 0.81407 0.75614 0.54277 0.84787 0.92108 0.84080 0.05408 0.08405 0.18044 1.17441 0.81403 0.75545 0.56348 0.75796 0.94015 0.90793 0.21918 0.15816 0.12629 1.17439 0.81402 0.75297 0.55604 0.76859 0.91613 0.92690 0.22998 0.02032 0.19712 1.17435 0.81414 0.75268 0.54738 0.85566 0.91823 0.85533 0.11034 0.13773 0.18982 1.17435 0.81415 0.75254 0.54545 0.89187 0.88726 0.84899 0.19991 0.05357 0.17940 1.17442 0.81414 0.75548 0.53053 0.76654 0.91098 0.92751 0.23896 -0.04047 0.15014 1.17441 0.81413 0.75611 0.53092 0.76416 0.93152 0.90938 0.21595 0.08707 0.04127 1.17457 0.81398 0.78641 0.31895 0.86120 0.72063 0.89395 0.02169 0.02340 0.04792 1.17444 0.81415 0.75725 0.54050 0.75798 0.93896 0.89979 0.22166 0.12011 0.01240 0.50645 0.21082 0.50152 0.17363 0.50644 0.16433 0.50607 0.19424 0.50459 0.19726 0.51340 0.23070 0.51522 0.24233 0.50757 0.22183 0.50738 0.22154 0.51474 0.24666 0.51504 0.25190 0.51492 0.24790 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 Cl S F O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.050778 0.894609 -0.193352 -0.541011 -0.544675 -0.569764 -0.594436 -0.100833 0.622700 -0.160535 -0.215687 -0.417028 -0.356470 -0.355664 -0.347484 -0.228233 -0.224940 0.337286 -0.237236 0.282723 0.324858 0.329237 0.299689 0.298150 0.255896 0.242458 0.270593 0.271084 0.238602 0.233052 0.237187 0.00000 -3.92136929e-01 1.91860720e+00 -3.18973843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9967 4.8766 -0.8108 5.0430 -131.7734 -137.8612 -121.1001 -1.2251 -10.9746 3.9885 -1.5285 -7.6163 9.1448 -1.2251 -10.9746 3.9885 162.5090 108.0326 40.2230 -20.7676 39.0178 26.9571 36.5232 44.1573 13.0996 -0.8846 -4229.3841 -2918.1207 -990.1171 -368.5949 -333.6932 -377.0236 -285.3031 -205.5242 -280.1984 -1269.6258 -814.9330 -628.6047 -154.2702 -74.4340 -127.2045 0 -1647.7966966 6.686E-9 5.158E-5 -1.1363949,-5.6625324,6.7989273,-0.91086,-8.1593261,2.9653516 C01 [X(C14H12Cl1F1O2S1)] -0.3921369 1.9186072 -0.3189738 @ 0.000002236 0.000006551 0.000010577 -0.000139032 0.000160406 -0.000199245 -0.000052681 -0.000095609 0.000006844 0.000146988 -0.000108789 -0.000070523 -0.000108992 -0.000030394 0.000145336 0.000124232 -0.000022168 0.000088260 -0.000066454 -0.000051532 -0.000040558 -0.000023553 -0.000006476 0.000053591 0.000011662 0.000009832 0.000024793 -0.000000891 -0.000008622 -0.000003620 0.000015671 0.000001272 -0.000049687 0.000016126 -0.000015545 -0.000009272 0.000010953 0.000022046 -0.000009769 -0.000018763 -0.000027977 0.000002246 -0.000012361 -0.000031114 0.000015043 -0.000012110 0.000006472 0.000004393 0.000016431 -0.000006316 -0.000010198 0.000078872 0.000154923 0.000022905 -0.000005898 0.000001588 0.000027042 0.000003075 0.000010489 -0.000005971 -0.000001208 0.000016454 -0.000019380 0.000022227 0.000014601 -0.000008023 -0.000006058 -0.000004788 0.000003075 0.000002831 0.000002926 0.000010679 -0.000001132 -0.000010063 -0.000011926 0.000000941 -0.000001183 -0.000012238 0.000002007 -0.000000538 0.000012332 0.000004054 0.000003652 0.000008064 -0.000007380 -0.000004809 0.000004416 0.000002042 0.000011719 0.000005938 -0.000003835 0.000002993 0.000004876 286.66500319999983 AuxInfo=1/0/N:19,16,17,12,13,14,15,10,11,6,9,18,8,7,1,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:31ClSFO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s2;s7;s8;s8;s9;s9;s10;s11;s12;s13;s3s14s15;s16s17;s6;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000284406 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12ClFO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.66500319999983 0 1 AuxInfo=1/0/N:19,16,17,12,13,14,15,10,11,6,9,18,8,7,1,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:31ClSFO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s2;s7;s8;s8;s9;s9;s10;s11;s12;s13;s3s14s15;s16s17;s6;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15004.inp" -scrdir="/scratch/" chk=000284406-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284406 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 35 32 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 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 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 3 0 1 0 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 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| 0.000237 0.000080 0.071952 0.030822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.7285592392 230 528 230 77 77 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 31 31 31 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 0 286.66500319999983 AuxInfo=1/0/N:19,16,17,12,13,14,15,10,11,6,9,18,8,7,1,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:31ClSFO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s2;s7;s8;s8;s9;s9;s10;s11;s12;s13;s3s14s15;s16s17;s6;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.574252 0.000000 9.027722 6.035624 0.000000 5.482370 1.636555 6.655335 0.000000 4.855915 1.638702 6.726031 2.867555 0.000000 2.739749 1.985422 6.937827 2.880595 2.920568 0.000000 1.947998 2.877873 7.484476 4.131912 3.030612 1.517952 0.000000 5.627415 1.893458 4.143163 2.830057 2.862107 3.128791 3.890679 0.000000 2.835225 3.493331 6.756319 4.994565 3.496490 2.578935 1.506202 3.809338 0.000000 5.988904 2.853242 3.696622 4.094745 3.157687 3.894880 4.169602 1.404867 3.603848 0.000000 6.483975 2.824986 3.695796 3.044693 4.082978 3.900105 4.952113 1.405993 4.957261 2.480211 0.000000 3.849701 4.120170 7.039968 5.727258 3.557637 3.714575 2.520950 4.360398 1.418036 3.773976 5.666098 0.000000 3.399659 4.159333 6.171620 5.544343 4.553046 3.140637 2.554998 3.946977 1.419411 3.698033 4.828330 2.448091 0.000000 7.132039 4.164090 2.413352 5.209121 4.538891 5.123292 5.415733 2.414676 4.649104 1.411695 2.852851 4.761116 4.400527 0.000000 7.551513 4.146205 2.413178 4.433139 5.226994 5.127014 6.038594 2.417283 5.761543 2.855709 1.412200 6.366434 5.384022 2.480970 0.000000 5.007323 5.164710 6.773247 6.797168 4.630145 4.902331 3.825325 4.945261 2.456485 4.014551 6.181885 1.412860 2.826749 4.629649 6.597920 0.000000 4.665707 5.196563 5.870687 6.644299 5.432980 4.481570 3.845185 4.587342 2.454766 3.946787 5.427080 2.825160 1.410078 4.262733 5.659595 2.448352 0.000000 7.796827 4.630914 1.404791 5.304420 5.369016 5.594711 6.191133 2.738381 5.591750 2.419832 2.418567 5.947844 5.161447 1.407509 1.407718 5.898316 5.108951 0.000000 5.345883 5.631230 6.190111 7.204407 5.467052 5.215613 4.344172 5.048031 2.838307 4.097264 6.074715 2.448707 2.449105 4.379609 6.267908 1.414016 1.415908 5.490800 0.000000 3.123767 2.502371 6.395106 3.236124 3.722775 1.099877 2.221428 3.013850 2.825149 3.829217 3.500125 4.124841 2.851441 4.849443 4.593062 5.107724 4.146629 5.126705 5.118890 0.000000 2.854469 2.441346 7.813139 2.757520 3.354388 1.100914 2.200747 3.906414 3.533328 4.836174 4.505932 4.608742 4.150865 6.082852 5.823576 5.879828 5.526343 6.456624 6.265461 1.821831 0.000000 2.442321 2.993803 8.075439 4.210840 2.618589 2.164332 1.100154 4.304713 2.168814 4.532489 5.474318 2.610883 3.469708 5.870561 6.625102 4.021944 4.623445 6.749280 4.845766 3.116145 2.533623 0.000000 5.660350 2.971774 4.596008 4.441736 2.731943 3.889229 3.786429 2.178195 3.098936 1.093966 3.463036 2.922222 3.499581 2.188061 3.949227 3.173385 3.714900 3.424257 3.564370 4.057625 4.848167 3.975580 0.000000 6.550876 2.913419 4.600916 2.548762 4.371149 3.898187 5.182359 2.174088 5.473112 3.459468 1.094947 6.313990 5.407043 3.946640 2.193963 6.989620 6.184614 3.426894 6.932878 3.503270 4.251430 5.682624 4.347440 0.000000 4.052336 4.161371 7.721538 5.710429 3.218785 3.951385 2.713464 4.738062 2.177230 4.238163 6.110478 1.095606 3.439890 5.351920 6.930169 2.179452 3.920742 6.571626 3.442139 4.603735 4.677814 2.334235 3.278661 6.684957 0.000000 3.247894 4.263268 6.300311 5.414585 4.995404 2.961130 2.777852 4.084082 2.184104 4.153382 4.703846 3.443223 1.096225 4.807492 5.288447 3.922654 2.172620 5.298857 3.439952 2.359089 3.861178 3.843964 4.192418 5.122338 4.347777 0.000000 7.680592 5.043769 2.638196 6.201384 5.166680 5.921195 5.986087 3.421226 5.010470 2.191202 3.945505 4.869391 4.733851 1.093109 3.459879 4.430319 4.286219 2.173613 4.116765 5.688389 6.929213 6.395170 2.549248 5.039378 5.479208 5.293655 0.000000 8.356892 5.018236 2.637500 5.035276 6.200940 5.929524 6.954221 3.424773 6.739457 3.948454 2.193583 7.417160 6.269681 3.459778 1.093275 7.638600 6.533833 2.173675 7.224326 5.306562 6.530031 7.578404 5.042043 2.560410 7.998639 6.048509 4.343205 0.000000 5.879884 5.882506 7.297447 7.516009 5.099418 5.814488 4.695914 5.675517 3.446594 4.624170 6.950955 2.175912 3.922069 5.154616 7.314928 1.095330 3.442580 6.503222 2.180529 6.110619 6.750548 4.695857 3.679649 7.796046 2.507190 5.017927 4.784197 8.370967 0.000000 5.358640 5.936499 5.747099 7.273967 6.356081 5.180001 4.726916 5.118677 3.445921 4.523585 5.728177 3.920444 2.174295 4.561991 5.756578 3.441052 1.095322 5.187133 2.180316 4.645206 6.201025 5.595655 4.493960 6.481544 5.016037 2.498681 4.548169 6.506124 4.348381 0.000000 6.387432 6.601363 6.312413 8.164154 6.406677 6.281223 5.439753 5.836199 3.933900 4.753696 6.783034 3.442032 3.441287 4.752917 6.781732 2.180617 2.181605 5.837001 1.095601 6.128089 7.342138 5.919686 4.270975 7.707429 4.348288 4.343220 4.260003 7.691722 2.514014 2.511853 0.000000 C14H12ClFO2S 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 0 286.66500319999983 AuxInfo=1/0/N:19,16,17,12,13,14,15,10,11,6,9,18,8,7,1,3,4,5,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1/rA:31ClSFO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s2;s7;s8;s8;s9;s9;s10;s11;s12;s13;s3s14s15;s16s17;s6;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3976487 0.2390658 0.1782679 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= 10731 NPrTT= 53734 LenC2= 9526 LenP2D= 30251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1647.22536975955 -1646.64124964762 0.584120111925 -1647.40449682338 -0.763247175757 -1647.54026398001 -0.135767156628 -1647.70425582753 -0.163991847523 -1647.76464243204 -0.060386604506 -1647.79292284599 -0.028280413953 -1647.79626069043 -0.003337844439 -1647.79667552995 -0.000414839517 -1647.79675165441 -0.000076124459 -1647.79675515826 -0.000003503852 -1647.79670200036 0.000053157900 -1647.79670045143 0.000001548923 -1647.79670273982 -0.000002288388 -1647.79670264201 0.000000097808 -1647.79670291676 -0.000000274742 -1647.79670293203 -0.000000015279 -1647.79670293292 -0.000000000885 -1647.79670293299 -0.000000000073 -1647.79670293303 -0.000000000042 -1647.79670293 20 1.641570397375e+03 -7.227575157174e+03 2.265479497627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035325. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.23D-14 1.04D-09 XBig12= 4.32D+02 7.84D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.23D-14 1.04D-09 XBig12= 1.57D+02 2.04D+00. 93 vectors produced by pass 2 Test12= 1.23D-14 1.04D-09 XBig12= 9.88D-01 1.14D-01. 93 vectors produced by pass 3 Test12= 1.23D-14 1.04D-09 XBig12= 6.30D-04 2.22D-03. 81 vectors produced by pass 4 Test12= 1.23D-14 1.04D-09 XBig12= 1.94D-07 5.47D-05. 14 vectors produced by pass 5 Test12= 1.23D-14 1.04D-09 XBig12= 2.81D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.04D-09 XBig12= 4.81D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.137 23.361 199.869 -10.849 17.701 151.664 372.528 55.369 425.347 -40.910 64.023 367.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2468S 2018-03-29T22:31:48.000+02:00 -100.69859 -88.29627 -24.29854 -18.76881 -18.76726 -10.02291 -9.99419 -9.97320 -9.97053 -9.95597 -9.95527 -9.95097 -9.95017 -9.94475 -9.93232 -9.93193 -9.93081 -9.93066 -9.93008 -9.17695 -7.88852 -7.00267 -6.98934 -6.98901 -5.90843 -5.90650 -5.90547 -1.12831 -0.97089 -0.88104 -0.82813 -0.81708 -0.78376 -0.73537 -0.72649 -0.71644 -0.70184 -0.69890 -0.64142 -0.60379 -0.60260 -0.57248 -0.56425 -0.54162 -0.51541 -0.49162 -0.48066 -0.47007 -0.45212 -0.44688 -0.43600 -0.43130 -0.42325 -0.41985 -0.41775 -0.41229 -0.39704 -0.39260 -0.38983 -0.37341 -0.37073 -0.36927 -0.35487 -0.34103 -0.33314 -0.33063 -0.32319 -0.27623 -0.27181 -0.26972 -0.26183 -0.25487 -0.25070 -0.24635 -0.24486 -0.24121 -0.23619 -0.10573 -0.08955 -0.08153 -0.07509 -0.06085 -0.03617 -0.02251 -0.01325 0.01053 0.02697 0.06398 0.06961 0.07609 0.08013 0.09553 0.09898 0.11032 0.11684 0.11976 0.12434 0.13187 0.14160 0.14507 0.15175 0.16242 0.16855 0.17805 0.19102 0.19777 0.20635 0.22537 0.23680 0.24377 0.25004 0.26343 0.26857 0.27020 0.28524 0.29360 0.29532 0.30405 0.30989 0.31604 0.32833 0.33346 0.33709 0.34312 0.34584 0.34715 0.35217 0.35963 0.36107 0.36703 0.37383 0.37531 0.39034 0.39645 0.39831 0.40498 0.42441 0.42970 0.44345 0.45843 0.46122 0.46837 0.47086 0.48792 0.49363 0.50755 0.51886 0.54935 0.57318 0.57898 0.58092 0.58529 0.59983 0.60634 0.61753 0.62746 0.63890 0.65292 0.66604 0.68144 0.69053 0.70530 0.71214 0.71999 0.74550 0.75188 0.78437 0.78637 0.80098 0.84003 0.85815 0.87385 0.87914 0.88745 0.89221 0.90798 0.92340 0.93055 0.93279 0.94054 0.96374 0.97625 0.99356 1.01387 1.01701 1.04592 1.06331 1.07567 1.11233 1.11994 1.15252 1.16819 1.18326 1.20617 1.24677 1.27376 1.30386 1.33595 1.39783 1.43335 1.48887 1.53312 1.90842 5.07379 5.12471 5.17257 5.90099 5.90825 5.92640 7.40134 8.68086 22.22648 22.28340 22.45862 22.47829 22.52775 22.53604 22.54427 22.58516 22.60580 22.63013 22.65210 22.66103 22.73727 22.75131 41.41469 41.44428 52.96653 191.64913 217.55210 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 Cl S F O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.050802 0.894550 -0.193364 -0.541000 -0.544718 -0.569651 -0.594467 -0.100739 0.622782 -0.160491 -0.215669 -0.417134 -0.356503 -0.355703 -0.347484 -0.228153 -0.224951 0.337289 -0.237264 0.282701 0.324824 0.329225 0.299665 0.298135 0.255967 0.242461 0.270581 0.271089 0.238562 0.233063 0.237200 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 S F O O C C C C C C C C C C C C C C -0.050802 0.894550 -0.193364 -0.541000 -0.544718 0.037874 -0.265242 -0.100739 0.622782 0.139174 0.082466 -0.161167 -0.114042 -0.085122 -0.076394 0.010409 0.008112 0.337289 -0.000064 0.00000 4.86717545e-01 1.74120082e+00 -8.17402331e-01 2.05136905e+02 2.33614002e+01 1.99869230e+02 -1.08494104e+01 1.77012195e+01 1.51664072e+02 -12.6561 -0.0025 -0.0024 -0.0021 4.4183 10.6700 18.6377 27.9461 44.6179 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 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 16.9996 27.8633 44.5024 52.3916 62.0967 102.5334 117.6671 139.2931 141.9917 180.8229 206.4499 213.5627 225.3209 274.5483 299.6243 316.6552 383.1446 398.0936 400.4611 411.6295 414.4280 435.8764 501.4766 508.7532 547.9660 552.0739 585.2831 612.9079 614.3578 650.3530 700.1698 706.2377 759.1801 777.5852 782.9572 790.5304 819.2896 842.0416 851.2911 917.8637 923.7761 932.2828 951.0316 967.0404 978.9146 990.4890 993.3809 1001.5874 1022.7357 1041.9209 1058.4515 1077.4620 1102.4422 1120.8551 1153.1845 1160.1719 1175.9574 1192.5399 1196.0612 1209.6600 1233.9703 1279.3906 1313.2114 1362.5254 1392.1690 1393.1291 1393.5586 1422.1629 1447.4421 1464.4505 1485.4201 1586.9054 1592.4785 1606.8095 1610.8145 3062.2339 3098.0508 3126.7091 3133.2065 3143.7875 3154.8679 3155.9041 3158.7425 3163.0796 3169.2009 3183.0206 3185.4675 5.7541 9.1533 4.7363 4.0919 7.2157 7.4251 8.7545 9.9322 8.5470 8.5279 7.2209 4.6071 5.9796 5.1678 9.3917 9.2968 9.5072 4.4665 3.1169 4.3062 4.0139 4.9092 3.5120 3.5164 5.3911 4.0918 7.7667 6.2699 7.1795 4.8879 1.6568 3.7782 3.4517 8.0703 2.1368 6.9734 1.2503 1.5386 1.2577 1.8153 8.3529 1.5391 1.3435 1.3578 1.4299 5.3929 4.8977 1.3334 2.4878 2.3884 2.4892 1.4541 1.2783 1.3298 1.3194 1.1514 1.0582 1.1189 2.7314 1.4291 1.6285 1.2438 1.5015 1.7567 11.4030 3.2246 3.6855 1.1157 2.0737 2.3698 2.3220 6.2392 5.9336 8.2415 6.0081 1.0564 1.0873 1.0864 1.0874 1.0921 1.0966 1.0903 1.1105 1.0900 1.1016 1.0961 1.0972 0.0010 0.0042 0.0055 0.0066 0.0164 0.0460 0.0714 0.1135 0.1015 0.1643 0.1813 0.1238 0.1789 0.2295 0.4968 0.5492 0.8223 0.4170 0.2945 0.4299 0.4062 0.5495 0.5204 0.5362 0.9537 0.7348 1.5675 1.3877 1.5966 1.2181 0.4786 1.1103 1.1721 2.8750 0.7718 2.5676 0.4945 0.6428 0.5370 0.9011 4.1997 0.7882 0.7159 0.7481 0.8073 3.1172 2.8476 0.7881 1.5332 1.5277 1.6431 0.9946 0.9154 0.9843 1.0337 0.9131 0.8622 0.9375 2.3022 1.2321 1.4610 1.1995 1.5256 1.9215 13.0213 3.6872 4.2169 1.3295 2.5597 2.9944 3.0186 9.2572 8.8658 12.5368 9.1849 5.8367 6.1485 6.2576 6.2893 6.3593 6.4309 6.3977 6.5282 6.4254 6.5190 6.5429 6.5596 0.1988 0.3293 0.0571 0.4985 0.5397 9.1931 6.6353 3.0115 0.2734 0.2496 0.6945 5.4292 2.1281 3.8305 6.2845 1.7075 27.1243 7.7412 0.8748 47.6786 47.2637 7.4025 22.2713 33.8608 17.5995 2.3417 8.7050 3.9353 0.2140 65.4722 77.3446 2.2850 1.2254 45.4765 18.6027 53.2601 2.1326 71.2398 1.8047 49.4232 71.1539 8.7818 0.0292 0.0687 0.0827 0.6365 4.9958 0.0436 3.5000 19.9229 11.9612 2.3307 5.4725 10.7160 56.8398 0.8587 0.4772 2.2307 61.1126 5.6896 23.0939 4.4502 9.7973 5.4345 2.0600 6.2996 2.3102 11.6527 16.1537 75.0511 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