Gaussian 09 GINC-KIMIK2077 CBGUSER 000144671 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.9793699999999 0 1 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:17ICCCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3s4;s3s5;s4s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5182.inp" -scrdir="/scratch/" chk=000144671.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000144671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 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 5 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 2 3 4 5 6 7 9 6 8 10 7 8 11 12 13 14 15 16 17 2.1465 1.5272 1.5272 1.5274 1.5409 1.541 1.0891 1.5408 1.5409 1.0892 1.5411 1.5409 1.0892 1.0941 1.0963 1.0962 1.0942 1.0941 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 6 6 8 2 2 2 7 7 8 3 3 3 4 4 12 3 3 3 5 5 14 4 4 4 5 5 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 7 9 7 9 9 6 8 10 8 10 10 7 8 11 8 11 11 4 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 125.0415 124.952 124.94 90.4052 90.4043 90.4041 88.9399 88.9511 120.335 113.4662 118.8492 118.844 88.9455 88.9432 120.3383 113.4625 118.849 118.8465 88.9409 88.9393 120.3358 113.4698 118.8427 118.8529 89.39 116.2264 113.0128 116.2293 113.0187 108.1915 89.3817 113.0272 116.2285 113.0154 116.2188 108.1958 89.3928 116.2286 113.0244 116.2251 113.0228 108.1791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 8 8 8 10 10 10 2 2 2 6 6 6 10 10 10 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 7 9 6 7 9 6 7 9 6 8 10 6 8 10 6 8 10 7 8 11 7 8 11 7 8 11 4 12 13 4 12 13 4 12 13 5 14 15 5 14 15 5 14 15 3 12 13 3 12 13 3 12 13 5 16 17 5 16 17 5 16 17 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 17 123.2651 -123.2391 0.0136 -11.5403 101.9554 -134.7918 -101.9474 11.5484 134.8012 -123.327 123.1809 -0.0708 11.5414 -101.9507 134.7977 101.9486 -11.5436 -134.7952 123.3114 -123.1889 0.0669 -11.5476 101.9521 -134.7921 -101.9556 11.544 134.7998 11.4379 130.6121 -103.4184 -76.958 42.2162 168.1857 135.946 -104.8798 21.0897 -11.4448 103.4066 -130.6029 76.9438 -168.2047 -42.2143 -135.9583 -21.1069 104.8836 -11.4379 -130.6096 103.413 76.9519 -42.2198 -168.1972 -135.9535 104.8748 -21.1026 11.4418 130.6134 -103.4224 -76.9495 42.222 168.1863 135.955 -104.8734 21.0908 11.4436 -103.4186 130.6102 -76.9398 168.198 42.2269 135.951 21.0888 -104.8823 -11.4405 -130.6151 103.4251 76.9439 -42.2307 -168.1904 -135.9505 104.8749 -21.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 2145 NPrTT= 10476 LenC2= 2140 LenP2D= 8283. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 1.78D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01013 0.01101 0.01102 0.02281 0.02281 0.02730 0.03525 0.03534 0.03981 0.04553 0.04554 0.04980 0.05063 0.05065 0.05579 0.05980 0.05982 0.05994 0.06072 0.06090 0.06806 0.06808 0.07678 0.10303 0.12210 0.12214 0.12500 0.17863 0.18093 0.18110 0.24816 0.25424 0.25429 0.28539 0.28542 0.29550 0.34098 0.34108 0.34114 0.34333 0.34340 0.34467 0.34909 0.34917 0.35194 RFO step: Lambda=-1.73383891D-07. 1 2 0.00024849 0.00000007 0.00000161 0.00000161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 D79 D80 D81 4.10704 3.00421 3.00472 3.00411 2.96441 2.96470 2.07417 2.96568 2.96492 2.07423 2.96473 2.96491 2.07427 2.08664 2.08581 2.08590 2.08672 2.08683 2.08598 2.19060 2.19227 2.18882 1.56495 1.56463 1.56460 1.54137 1.54161 2.16499 1.97995 2.06045 2.06067 1.54079 1.54137 2.16625 1.98059 2.06005 2.06025 1.54163 1.54157 2.16468 1.97995 2.06042 2.06077 1.59156 2.03721 1.93652 2.03731 1.93581 1.90764 1.59125 1.93674 2.03679 1.93714 2.03698 1.90730 1.59126 2.03727 1.93681 2.03712 1.93671 1.90705 2.15302 -2.14890 0.00229 -0.20886 1.77240 -2.35959 -1.77350 0.20776 2.35896 -2.15193 2.14932 -0.00166 0.20878 -1.77316 2.35904 1.77344 -0.20850 -2.35948 2.15017 -2.15177 -0.00060 -0.20776 1.77348 -2.35853 -1.77275 0.20850 2.35967 0.21170 2.32249 -1.76003 -1.31450 0.79630 2.99697 2.44992 -1.72247 0.47820 -0.21061 1.76248 -2.32068 1.31543 -2.99467 -0.79464 -2.44907 -0.47599 1.72404 -0.21166 -2.32237 1.76070 1.31398 -0.79672 -2.99684 -2.45086 1.72162 -0.47850 0.21134 2.32174 -1.76130 -1.31393 0.79647 2.99662 2.45100 -1.72179 0.47836 0.21061 -1.76211 2.32053 -1.31566 2.99481 0.79426 2.44863 0.47591 -1.72464 -0.21138 -2.32190 1.76134 1.31493 -0.79559 -2.99554 -2.44950 1.72317 -0.47678 -0.00013 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00002 -0.00004 -0.00004 0.00002 -0.00004 -0.00004 0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00044 -0.00010 -0.00010 -0.00010 -0.00021 -0.00021 -0.00001 -0.00021 -0.00021 -0.00001 -0.00021 -0.00022 -0.00001 -0.00012 -0.00001 -0.00001 -0.00012 -0.00012 -0.00001 0.00000 0.00006 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00060 0.00039 0.00006 0.00006 -0.00004 -0.00004 -0.00057 0.00039 0.00006 0.00005 -0.00004 -0.00004 -0.00060 0.00039 0.00007 0.00005 0.00003 0.00016 -0.00008 0.00015 -0.00007 -0.00017 0.00003 -0.00007 0.00016 -0.00007 0.00016 -0.00018 0.00004 0.00015 -0.00007 0.00015 -0.00006 -0.00017 -0.00017 0.00023 0.00003 -0.00022 0.00018 -0.00002 -0.00018 0.00022 0.00002 0.00021 -0.00018 0.00002 0.00022 -0.00017 0.00003 0.00018 -0.00021 -0.00001 -0.00024 0.00015 -0.00006 -0.00022 0.00017 -0.00004 -0.00018 0.00021 0.00000 0.00023 0.00049 0.00031 0.00031 0.00057 0.00039 -0.00050 -0.00024 -0.00042 -0.00023 -0.00030 -0.00049 -0.00031 -0.00038 -0.00057 0.00050 0.00043 0.00024 -0.00023 -0.00049 -0.00032 -0.00032 -0.00058 -0.00040 0.00046 0.00020 0.00037 0.00022 0.00048 0.00029 0.00031 0.00056 0.00037 -0.00047 -0.00022 -0.00041 0.00023 0.00030 0.00049 0.00031 0.00038 0.00057 -0.00049 -0.00042 -0.00023 -0.00022 -0.00047 -0.00030 -0.00031 -0.00055 -0.00038 0.00050 0.00026 0.00043 -0.00068 0.00028 0.00029 0.00029 -0.00006 -0.00007 0.00006 -0.00008 -0.00005 0.00006 -0.00008 -0.00006 0.00006 0.00009 0.00011 0.00011 0.00008 0.00009 0.00010 -0.00004 0.00018 0.00007 -0.00010 -0.00010 -0.00009 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00004 -0.00002 -0.00003 0.00002 -0.00010 0.00006 0.00004 -0.00003 -0.00003 -0.00001 -0.00006 0.00006 0.00003 0.00013 -0.00003 0.00018 -0.00004 0.00018 -0.00033 0.00014 0.00018 -0.00002 0.00020 -0.00004 -0.00035 0.00015 -0.00005 0.00019 -0.00004 0.00019 -0.00033 0.00012 0.00009 0.00010 -0.00001 -0.00003 -0.00002 0.00008 0.00005 0.00007 0.00004 0.00014 0.00011 0.00001 0.00011 0.00008 -0.00009 0.00001 -0.00002 -0.00017 -0.00022 -0.00021 -0.00005 -0.00011 -0.00010 0.00005 -0.00001 0.00000 0.00003 0.00006 -0.00025 0.00008 0.00010 -0.00021 0.00001 0.00003 -0.00028 -0.00008 0.00023 -0.00012 -0.00012 0.00019 -0.00015 -0.00005 0.00025 -0.00009 -0.00003 -0.00007 0.00026 -0.00007 -0.00011 0.00022 -0.00006 -0.00010 0.00023 0.00002 0.00004 -0.00029 0.00004 0.00007 -0.00026 0.00003 0.00005 -0.00028 0.00008 -0.00021 0.00013 0.00012 -0.00017 0.00017 0.00007 -0.00022 0.00012 -0.00002 -0.00003 0.00029 -0.00006 -0.00008 0.00024 0.00000 -0.00002 0.00030 -0.00112 0.00017 0.00019 0.00018 -0.00028 -0.00028 0.00005 -0.00029 -0.00027 0.00006 -0.00028 -0.00027 0.00005 -0.00004 0.00010 0.00010 -0.00004 -0.00004 0.00009 -0.00004 0.00024 0.00009 -0.00015 -0.00014 -0.00013 -0.00006 -0.00007 -0.00062 0.00037 0.00009 0.00010 -0.00006 -0.00007 -0.00056 0.00028 0.00013 0.00009 -0.00008 -0.00007 -0.00061 0.00033 0.00014 0.00008 0.00017 0.00013 0.00010 0.00011 0.00011 -0.00050 0.00017 0.00011 0.00014 0.00013 0.00013 -0.00053 0.00018 0.00010 0.00012 0.00011 0.00013 -0.00050 -0.00005 0.00032 0.00014 -0.00023 0.00015 -0.00004 -0.00010 0.00027 0.00009 0.00025 -0.00003 0.00014 0.00023 -0.00006 0.00011 0.00009 -0.00020 -0.00003 -0.00041 -0.00008 -0.00027 -0.00027 0.00006 -0.00014 -0.00013 0.00020 0.00001 0.00027 0.00054 0.00005 0.00039 0.00067 0.00018 -0.00049 -0.00021 -0.00070 -0.00031 -0.00007 -0.00060 -0.00043 -0.00019 -0.00072 0.00044 0.00068 0.00015 -0.00026 -0.00056 -0.00006 -0.00039 -0.00068 -0.00018 0.00039 0.00010 0.00060 0.00024 0.00051 0.00000 0.00035 0.00063 0.00011 -0.00044 -0.00017 -0.00068 0.00031 0.00009 0.00061 0.00044 0.00022 0.00074 -0.00042 -0.00063 -0.00011 -0.00024 -0.00050 -0.00001 -0.00037 -0.00063 -0.00014 0.00050 0.00024 0.00073 4.10593 3.00438 3.00491 3.00429 2.96413 2.96442 2.07422 2.96539 2.96465 2.07429 2.96444 2.96463 2.07433 2.08661 2.08591 2.08601 2.08668 2.08679 2.08608 2.19056 2.19252 2.18891 1.56480 1.56448 1.56447 1.54130 1.54154 2.16437 1.98032 2.06054 2.06077 1.54072 1.54129 2.16569 1.98087 2.06017 2.06034 1.54155 1.54150 2.16407 1.98027 2.06055 2.06086 1.59173 2.03735 1.93662 2.03743 1.93592 1.90715 1.59142 1.93685 2.03693 1.93728 2.03710 1.90676 1.59144 2.03736 1.93692 2.03723 1.93684 1.90655 2.15297 -2.14858 0.00243 -0.20909 1.77254 -2.35963 -1.77360 0.20804 2.35905 -2.15167 2.14929 -0.00152 0.20900 -1.77322 2.35915 1.77352 -0.20870 -2.35951 2.14976 -2.15185 -0.00087 -0.20804 1.77354 -2.35867 -1.77288 0.20870 2.35968 0.21196 2.32303 -1.75997 -1.31411 0.79696 2.99714 2.44944 -1.72268 0.47750 -0.21092 1.76240 -2.32128 1.31500 -2.99486 -0.79536 -2.44863 -0.47531 1.72419 -0.21193 -2.32293 1.76064 1.31360 -0.79740 -2.99702 -2.45047 1.72172 -0.47790 0.21158 2.32225 -1.76130 -1.31357 0.79710 2.99674 2.45056 -1.72196 0.47768 0.21092 -1.76202 2.32114 -1.31522 2.99503 0.79500 2.44822 0.47528 -1.72475 -0.21162 -2.32240 1.76133 1.31456 -0.79622 -2.99568 -2.44899 1.72341 -0.47605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000019 0.001348 0.000248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.356400e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 2 3 4 5 6 7 9 6 8 10 7 8 11 12 13 14 15 16 17 2.1734 1.5898 1.59 1.5897 1.5687 1.5689 1.0976 1.5694 1.569 1.0976 1.5689 1.569 1.0977 1.1042 1.1038 1.1038 1.1042 1.1043 1.1039 -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 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 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 6 6 8 2 2 2 7 7 8 3 3 3 4 4 12 3 3 3 5 5 14 4 4 4 5 5 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 7 9 7 9 9 6 8 10 8 10 10 7 8 11 8 11 11 4 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 125.5119 125.6079 125.41 89.665 89.6465 89.6449 88.3138 88.3276 124.0448 113.4429 118.0553 118.0676 88.2805 88.3139 124.1171 113.4794 118.0319 118.0435 88.3289 88.3257 124.0272 113.4426 118.0532 118.0735 91.1897 116.7236 110.9543 116.7295 110.9135 109.2999 91.1719 110.967 116.6994 110.9901 116.7101 109.28 91.1723 116.7267 110.971 116.7184 110.9654 109.266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 8 8 8 10 10 10 2 2 2 6 6 6 10 10 10 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 7 9 6 7 9 6 7 9 6 8 10 6 8 10 6 8 10 7 8 11 7 8 11 7 8 11 4 12 13 4 12 13 4 12 13 5 14 15 5 14 15 5 14 15 3 12 13 3 12 13 3 12 13 5 16 17 5 16 17 5 16 17 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 123.3592 -123.1228 0.1315 -11.967 101.5509 -135.1947 -101.6139 11.904 135.1583 -123.2963 123.1471 -0.0952 11.962 -101.5946 135.1631 101.6105 -11.9461 -135.1884 123.1954 -123.2876 -0.0345 -11.9039 101.6132 -135.1337 -101.571 11.946 135.1991 12.1293 133.0687 -100.8421 -75.315 45.6244 171.7136 140.3703 -98.6903 27.3989 -12.0668 100.9826 -132.965 75.3685 -171.5821 -45.5297 -140.3216 -27.2721 98.7802 -12.1274 -133.0619 100.8808 75.2857 -45.6487 -171.706 -140.4241 98.6414 -27.4159 12.1087 133.0258 -100.9148 -75.2826 45.6345 171.6939 140.4317 -98.6512 27.4082 12.0672 -100.9614 132.9564 -75.3817 171.5897 45.5075 140.2963 27.2677 -98.8145 -12.1111 -133.0352 100.9174 75.3399 -45.5842 -171.6316 -140.3459 98.7301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.9793699999999 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:17ICCCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3s4;s3s5;s4s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.146500 0.000000 3.271762 1.527239 0.000000 3.270475 1.527233 2.167461 0.000000 3.270444 1.527401 2.167563 2.167557 0.000000 3.986454 2.149378 1.540922 1.540779 2.821231 0.000000 3.986440 2.149630 1.540979 2.821449 1.541094 2.576853 0.000000 3.985042 2.149427 2.821222 1.540912 1.540850 2.576621 2.576942 0.000000 3.409187 2.280042 1.089064 3.098163 3.098320 2.275950 2.275943 3.896277 0.000000 3.407066 2.280153 3.098301 1.089162 3.098384 2.275897 3.896610 2.275989 3.881442 0.000000 3.406889 2.280285 3.098360 3.098398 1.089168 3.896388 2.276116 2.276010 3.881565 3.881672 0.000000 5.019937 3.038224 2.249808 2.249712 3.266555 1.094115 2.804597 2.804413 2.975925 2.975881 4.347521 0.000000 4.196769 2.798817 2.212939 2.212884 3.792722 1.096286 3.532846 3.532702 2.521293 2.521327 4.831945 1.774222 0.000000 4.196619 2.799003 2.213085 3.792799 2.213043 3.532880 1.096181 3.532835 2.521504 4.832035 2.521402 3.804710 4.377197 0.000000 5.020027 3.038500 2.249963 3.266836 2.249953 2.804679 1.094216 2.804733 2.976037 4.347788 2.976087 2.587961 3.804747 1.774266 0.000000 5.018843 3.038303 3.266650 2.249834 2.249738 2.804465 2.804741 1.094128 4.347514 2.975963 2.975951 2.587797 3.804609 3.804726 2.588082 0.000000 4.194623 2.798929 3.792669 2.212994 2.212920 3.532614 3.532930 1.096185 4.831805 2.521441 2.521447 3.804425 4.377026 4.377143 3.804735 1.774012 0.000000 2.8504084 0.7443141 0.7443019 -9.89882 -9.89880 -0.86795 -0.69060 -0.69058 -0.64744 -0.57837 -0.53380 -0.53377 -0.47517 -0.42291 -0.42288 -0.41311 -0.36977 -0.36975 -0.36962 -0.30171 -0.29896 -0.29893 -0.26662 -0.25201 -0.25199 -0.21558 -0.21556 -0.05094 0.04083 0.04086 0.04975 0.05869 0.05871 0.06236 0.11634 0.11829 0.11831 0.12964 0.16803 0.17617 0.17619 0.18563 0.18568 0.20000 0.22675 0.22677 0.24997 0.27176 0.27179 0.29717 0.30372 0.30373 0.32319 0.32322 0.35263 0.36946 0.36947 0.36988 0.38475 0.41954 0.41961 0.44883 0.44890 0.46919 0.48841 0.51508 0.51513 0.53829 0.53831 0.59349 0.79669 0.79677 0.83359 0.87373 0.98563 0.98568 1.00792 1.02225 1.02227 1.11706 1.13372 1.13374 1.16695 1.20659 1.20661 1.31580 1.31585 1.44481 1.52066 12.88555 22.46749 22.57307 22.57309 22.58882 22.64384 22.64387 22.74904 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 O|O|O|O|O|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 -9.93557 -9.90601 -9.90599 -9.90598 -9.89883 -9.89882 -9.89880 -0.86795 -0.69060 -0.69058 -0.64744 -0.57837 -0.53380 -0.53377 -0.47517 -0.42291 -0.42288 -0.41311 -0.36977 -0.36975 -0.36962 -0.30171 -0.29896 -0.29893 -0.26662 -0.25201 -0.25199 -0.21558 -0.21556 -0.05094 0.04083 0.04086 0.04975 0.05869 0.05871 0.06236 0.11634 0.11829 0.11831 0.12964 0.16803 0.17617 0.17619 0.18563 0.18568 0.20000 0.22675 0.22677 0.24997 0.27176 0.27179 0.29717 0.30372 0.30373 0.32319 0.32322 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0.00249 -0.00465 -0.00056 -0.00036 0.00091 0.00044 -0.00019 -0.00112 0.00432 -0.01736 0.00707 0.00443 -0.01414 0.03000 0.00996 -0.00543 -0.03119 -0.05038 -0.03609 0.04548 -0.09974 -0.08302 0.05099 0.00034 0.03893 -0.07356 -0.01417 0.08984 0.09789 0.02122 0.01129 0.04482 -0.12134 -0.06919 -0.01686 0.06548 0.08159 0.26616 -0.73081 -0.13997 0.03844 -0.80723 -0.00147 -0.37251 -0.30024 -0.58013 1.28709 -0.21139 0.01874 -0.99229 -0.78185 0.49637 0.50599 0.00208 0.51821 0.78276 0.17127 -0.00299 0.42070 -0.07012 -0.11893 -0.29335 0.75454 2.24006 -0.79132 -0.12549 0.67940 0.37298 -0.00311 1.43699 -1.95871 -1.28683 -0.13122 0.00286 0.32424 0.62006 1.19214 0.57809 0.12514 -1.63643 -0.62383 0.54471 -0.07643 0.52100 -0.05062 2.37316 -1.36995 -0.38087 0.86239 -1.04519 -1.19914 0.14666 1.02678 -0.14903 -0.09746 -0.09198 -0.08106 0.07947 0.04984 -0.09014 -0.04273 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03464 0.95192 0.72865 1.05509 1.05517 0.31030 0.84677 0.84661 0.01691 0.05212 0.05216 1.17457 0.81361 0.73022 0.69128 0.73915 0.89132 0.89131 0.08398 0.15903 0.15920 1.17431 0.81406 0.73452 0.53315 0.84934 0.87143 0.90702 0.01231 0.01632 0.22901 1.17431 0.81406 0.73449 0.53303 0.84953 0.91401 0.86427 0.01285 0.27152 -0.02664 1.17431 0.81406 0.73450 0.53312 0.84951 0.88196 0.89619 0.01293 0.07966 0.16520 1.17427 0.81421 0.72820 0.62259 0.91776 0.86893 0.88608 0.27355 0.11398 0.12686 1.17427 0.81421 0.72821 0.62266 0.91770 0.90711 0.84783 0.27358 0.14248 0.09832 1.17427 0.81421 0.72818 0.62265 0.91785 0.85639 0.89855 0.27389 0.10459 0.13603 0.52327 0.18416 0.52323 0.18408 0.52322 0.18412 0.51822 0.25333 0.51579 0.24274 0.51583 0.24266 0.51819 0.25346 0.51822 0.25336 0.51582 0.24257 2.4007 -0.0007 -0.0015 2.4007 -66.3405 -61.9226 -61.9230 0.0018 0.0059 0.0003 -2.9451 1.4727 1.4724 0.0018 0.0059 0.0003 119.0452 1.3054 -0.5508 39.8815 -0.0137 -0.0380 39.8788 -1.3280 0.4811 -0.0031 -1124.5587 -333.7028 -333.6666 0.0578 0.1571 3.4524 -0.0045 -1.0800 0.0144 -268.6428 -268.6458 -111.2307 -0.0007 1.3439 -3.3651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9793699999999 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:17ICCCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3s4;s3s5;s4s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.173355 0.000000 3.356301 1.589758 0.000000 3.357935 1.590030 2.241867 0.000000 3.354764 1.589706 2.241275 2.241435 0.000000 4.063619 2.200312 1.568696 1.569373 2.888231 0.000000 4.061624 2.200692 1.568852 2.888095 1.568866 2.623030 0.000000 4.062538 2.200693 2.888574 1.568968 1.568962 2.624241 2.623259 0.000000 3.571674 2.384496 1.097603 3.197658 3.196876 2.298946 2.299229 3.980281 0.000000 3.575615 2.385540 3.197804 1.097637 3.197523 2.299316 3.979984 2.299083 4.023751 0.000000 3.568809 2.384308 3.196719 3.197241 1.097659 3.979958 2.299120 2.299441 4.022140 4.023504 0.000000 5.116684 3.116489 2.288654 2.289334 3.359558 1.104205 2.879524 2.881224 2.977185 2.977331 4.440728 0.000000 4.218528 2.806667 2.217551 2.217629 3.844902 1.103764 3.572961 3.573600 2.525185 2.524832 4.907378 1.800891 0.000000 4.217164 2.808594 2.217886 3.845825 2.218193 3.572941 1.103813 3.573392 2.525376 4.908873 2.525564 3.887065 4.402402 0.000000 5.114682 3.116083 2.288539 3.357818 2.288679 2.878617 1.104243 2.878824 2.977703 4.438592 2.977909 2.695256 3.886874 1.800740 0.000000 5.115802 3.116688 3.359530 2.289014 2.288911 2.881002 2.879485 1.104304 4.440570 2.977204 2.977894 2.698470 3.888711 3.887260 2.695162 0.000000 4.217775 2.807961 3.845816 2.218071 2.217994 3.574225 3.573250 1.103854 4.908392 2.525627 2.525740 3.889231 4.402973 4.402986 3.886875 1.800667 0.000000 2.7161837 0.7137400 0.7136937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2145 NPrTT= 10476 LenC2= 2140 LenP2D= 8238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 2.14D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -282.944771845167 -282.963498657758 -0.018726812591 -283.088144940556 -0.124646282797 -283.089910483702 -0.001765543146 -283.092266577049 -0.002356093347 -283.092362043895 -0.000095466846 -283.092370086903 -0.000008043008 -283.092370446875 -0.000000359972 -283.092370450441 -0.000000003566 -283.092370450916 -0.000000000475 -283.092370450916 0.000000000000 -283.092370451 11 2.743500332613e+02 -1.366348848830e+03 4.516853920618e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13242088. IVT= 49175 IEndB= 49175 NGot= 402653184 MDV= 390350285 LenX= 390350285 LenY= 390340043 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.44517176e-01 -2.79313077e-04 -5.95326904e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006980146 0.000029999 -0.000008931 -0.035231306 0.000021798 0.000065402 -0.002390661 0.014128829 0.032904458 -0.002449928 -0.035671602 -0.004502467 -0.002571261 0.021523600 -0.028495002 0.010777548 -0.006996474 0.009760470 0.010822327 0.011611529 0.001275633 0.010764052 -0.004745612 -0.010955523 0.002694944 0.003071920 0.007187268 0.002726400 -0.007733567 -0.000901975 0.002663888 0.004702687 -0.006225402 0.006652279 -0.000220972 0.000332570 -0.003590513 -0.002061030 0.002761689 -0.003619157 0.003498202 0.000432372 0.006609003 0.000387996 0.000039814 0.006729722 -0.000181569 -0.000413011 -0.003607192 -0.001365733 -0.003257364 0.035671602 0.011153866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -283.102538770491 -283.102554897744 -0.000016127253 -283.102555052712 -0.000000154968 -283.102555185360 -0.000000132648 -283.102555203363 -0.000000018003 -283.102555204017 -0.000000000654 -283.102555204103 -0.000000000086 -283.102555204101 0.000000000002 -283.102555204 8 2.736939136141e+02 -1.350507465027e+03 4.442170683470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13240862. IVT= 49175 IEndB= 49175 NGot= 402653184 MDV= 390350285 LenX= 390350285 LenY= 390340043 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 O O O O O 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 -9.949402 -9.914504 -9.914409 -9.914393 -9.903928 -9.903916 -9.903865 -0.836995 -0.678994 -0.678928 -0.642165 -0.569508 -0.531583 -0.531576 -0.465811 -0.416353 -0.413544 -0.413521 -0.368179 -0.364280 -0.364194 -0.301843 -0.293112 -0.293016 -0.264575 -0.254108 -0.254020 -0.214475 -0.214433 -0.056342 0.040690 0.040733 0.042659 0.051404 0.051425 0.058554 0.110356 0.110438 0.115456 0.127932 0.160160 0.160282 0.161216 0.181325 0.181384 0.196063 0.223876 0.223994 0.241072 0.260409 0.260451 0.297895 0.300642 0.300694 0.319870 0.319895 0.346873 0.351898 0.352073 0.365608 0.372800 0.420379 0.420458 0.443619 0.443874 0.470700 0.479690 0.494535 0.494832 0.523985 0.524095 0.524145 0.792088 0.792301 0.837358 0.867786 0.976958 0.977027 0.986510 1.026127 1.026251 1.105007 1.131878 1.132057 1.166713 1.186195 1.186382 1.299138 1.299292 1.393117 1.461287 12.678596 22.464528 22.574529 22.574577 22.589118 22.631931 22.631988 22.695573 15.958520 15.958272 15.958219 15.958346 15.957191 15.958005 15.958051 1.270377 1.417817 1.417769 0.657079 1.192544 1.415126 1.415035 0.929214 1.293953 1.049729 1.049821 0.971214 1.074431 1.074462 1.322664 1.148216 1.148322 1.175873 1.259657 1.258807 0.798556 0.799686 1.203222 0.470916 0.470797 1.083233 0.987927 0.987519 0.650145 1.190995 1.190013 0.937969 1.222264 1.491302 1.491952 1.414600 1.390129 1.390841 1.242182 0.941013 0.941061 1.237230 1.643557 1.643188 1.061904 1.537892 1.538219 1.440839 1.440867 1.349717 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0.40203 0.00241 -1.15523 -1.07048 -1.02856 -0.30669 -1.04617 0.32007 0.42103 -1.12789 0.46002 1.09292 1.03135 -0.63201 -0.56439 -0.42036 0.57267 2.24275 -0.63223 -1.30639 -0.39613 -0.24659 -1.20408 -0.69766 0.22388 0.67657 -0.03391 -0.10577 0.12061 -0.03512 0.08165 0.01626 -0.08945 0.04214 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03553 0.95824 0.72388 1.05518 1.05541 0.32292 0.84974 0.84970 0.01587 0.05066 0.05063 1.17479 0.81358 0.73292 0.73717 0.71811 0.85753 0.85771 0.08219 0.16675 0.16641 1.17442 0.81410 0.73372 0.56139 0.82454 0.85914 0.89497 0.03801 0.03196 0.21510 1.17442 0.81410 0.73370 0.56175 0.82437 0.90214 0.85172 0.03844 0.25186 -0.00492 1.17442 0.81410 0.73370 0.56141 0.82477 0.86971 0.88406 0.03846 0.08656 0.16007 1.17433 0.81423 0.72717 0.63527 0.91176 0.85676 0.87441 0.26269 0.11027 0.12163 1.17433 0.81423 0.72718 0.63523 0.91168 0.89675 0.83464 0.26254 0.13556 0.09640 1.17433 0.81423 0.72714 0.63537 0.91179 0.84352 0.88762 0.26285 0.10207 0.12971 0.51925 0.20926 0.51923 0.20951 0.51922 0.20918 0.51368 0.26306 0.51309 0.25399 0.51307 0.25400 0.51367 0.26317 0.51363 0.26316 0.51305 0.25398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I C C C C C C C H H H H H H H H H 0.032240 -0.307154 -0.147347 -0.147579 -0.147252 -0.488530 -0.488550 -0.488635 0.271495 0.271261 0.271600 0.223264 0.232923 0.232927 0.223160 0.223202 0.232975 0.00000 9.90852043e-01 -9.52510370e-04 -6.93475041e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5185 -0.0024 -0.0018 2.5185 -66.7990 -61.8077 -61.8078 -0.0030 0.0064 0.0015 -3.3275 1.6638 1.6637 -0.0030 0.0064 0.0015 123.9707 0.4255 -0.3186 41.5813 -0.0237 -0.0436 41.5773 -0.6706 0.2024 0.0015 -1172.2681 -345.5721 -345.7315 0.3828 0.2385 3.3442 -0.0058 -0.7099 0.0127 -280.4450 -280.4444 -115.2234 -0.0053 1.1405 -2.5294 0 -283.1025552 5.951E-9 7.969E-5 -2.4739101,1.236998,1.2369121,-0.0022144,0.0047771,0.0010801 C01[X(C7H9I1)] 0.990852 -0.0009525 -0.0006935 @ 0.000128654 0.000001884 0.000014304 -0.000254699 -0.000019151 -0.000009664 0.000191039 0.000004352 -0.000023914 0.000199246 0.000015930 0.000024420 0.000192362 -0.000013092 0.000010934 -0.000125590 0.000085851 -0.000091902 -0.000140224 -0.000123171 -0.000028386 -0.000131962 0.000038893 0.000112774 -0.000047272 0.000015938 -0.000007518 -0.000040314 -0.000003916 0.000018825 -0.000056392 -0.000021844 -0.000012681 -0.000008570 -0.000006420 0.000032396 0.000049472 -0.000010625 0.000053024 0.000037127 0.000053834 -0.000015374 -0.000018241 0.000044111 -0.000013237 -0.000015501 -0.000022246 -0.000028398 0.000040863 -0.000040327 -0.000035605 210.9793699999999 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:17ICCCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3s4;s3s5;s4s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000144671 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H9I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.9793699999999 0 1 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:17ICCCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3s4;s3s5;s4s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6229.inp" -scrdir="/scratch/" chk=000144671-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 000144671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 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 5 0 0 0 0 0 0 0 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 (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| 0.000344 0.000108 0.002848 0.001016 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.024321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 349.4939555641 99 223 99 29 29 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9793699999999 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:17ICCCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3s4;s3s5;s4s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.173354 0.000000 3.356300 1.589758 0.000000 3.357935 1.590030 2.241866 0.000000 3.354764 1.589705 2.241274 2.241434 0.000000 4.063618 2.200312 1.568696 1.569373 2.888231 0.000000 4.061623 2.200692 1.568852 2.888095 1.568866 2.623030 0.000000 4.062537 2.200693 2.888573 1.568967 1.568962 2.624240 2.623260 0.000000 3.571673 2.384496 1.097603 3.197658 3.196875 2.298946 2.299228 3.980281 0.000000 3.575615 2.385540 3.197803 1.097637 3.197522 2.299316 3.979985 2.299082 4.023751 0.000000 3.568809 2.384308 3.196719 3.197241 1.097659 3.979958 2.299120 2.299442 4.022140 4.023505 0.000000 5.116684 3.116489 2.288654 2.289334 3.359559 1.104205 2.879524 2.881224 2.977185 2.977331 4.440728 0.000000 4.218529 2.806667 2.217551 2.217630 3.844902 1.103764 3.572961 3.573600 2.525186 2.524833 4.907378 1.800891 0.000000 4.217164 2.808593 2.217886 3.845825 2.218193 3.572941 1.103812 3.573392 2.525376 4.908873 2.525563 3.887065 4.402402 0.000000 5.114682 3.116083 2.288539 3.357818 2.288679 2.878617 1.104243 2.878824 2.977702 4.438593 2.977909 2.695256 3.886874 1.800739 0.000000 5.115802 3.116688 3.359530 2.289014 2.288911 2.881002 2.879485 1.104304 4.440570 2.977204 2.977894 2.698470 3.888711 3.887260 2.695162 0.000000 4.217774 2.807961 3.845815 2.218070 2.217994 3.574225 3.573250 1.103853 4.908391 2.525627 2.525740 3.889230 4.402972 4.402985 3.886875 1.800667 0.000000 C7H9I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9793699999999 AuxInfo=1/0/N:6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)/rA:17ICCCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;s3s4;s3s5;s4s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 2.7161839 0.7137402 0.7136940 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= 2145 NPrTT= 10476 LenC2= 2140 LenP2D= 8238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 2.14D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -282.973128246883 -282.991878022397 -0.018749775515 -283.098916129170 -0.107038106773 -283.100097033639 -0.001180904469 -283.102445613824 -0.002348580185 -283.102592850692 -0.000147236868 -283.102604730626 -0.000011879934 -283.102605229782 -0.000000499156 -283.102605234584 -0.000000004802 -283.102605235181 -0.000000000598 -283.102605235182 -0.000000000001 -283.102605235182 0.000000000000 -283.102605235 12 2.736936261043e+02 -1.350507194546e+03 4.442170076422e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13241026. IVT= 49339 IEndB= 49339 NGot= 939524096 MDV= 927221033 LenX= 927221033 LenY= 927210791 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523823 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13237747. 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.76D-15 1.85D-09 XBig12= 1.80D+02 1.03D+01. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.76D-15 1.85D-09 XBig12= 1.90D+01 1.52D+00. 51 vectors produced by pass 2 Test12= 3.76D-15 1.85D-09 XBig12= 1.66D-01 1.05D-01. 51 vectors produced by pass 3 Test12= 3.76D-15 1.85D-09 XBig12= 9.14D-05 2.00D-03. 28 vectors produced by pass 4 Test12= 3.76D-15 1.85D-09 XBig12= 1.14D-08 2.05D-05. 3 vectors produced by pass 5 Test12= 3.76D-15 1.85D-09 XBig12= 3.19D-13 1.15D-07. 1 vectors produced by pass 6 Test12= 3.76D-15 1.85D-09 XBig12= 2.41D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 239 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.262 -0.021 70.939 -0.018 0.001 70.922 213.054 -0.018 112.087 -0.073 -0.002 112.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT400.900S 2017-07-19T00:16:24.000+02:00 -9.94940 -9.91451 -9.91442 -9.91440 -9.90393 -9.90392 -9.90388 -0.83700 -0.67899 -0.67893 -0.64216 -0.56951 -0.53158 -0.53158 -0.46583 -0.41636 -0.41354 -0.41353 -0.36818 -0.36427 -0.36420 -0.30184 -0.29311 -0.29301 -0.26458 -0.25411 -0.25402 -0.21447 -0.21443 -0.05634 0.04067 0.04073 0.04266 0.05141 0.05141 0.05854 0.11035 0.11044 0.11542 0.12793 0.16016 0.16029 0.16121 0.18133 0.18138 0.19606 0.22387 0.22399 0.24106 0.26041 0.26045 0.29789 0.30063 0.30069 0.31986 0.31990 0.34680 0.35188 0.35209 0.36560 0.37278 0.42037 0.42046 0.44360 0.44388 0.47069 0.47969 0.49454 0.49482 0.52398 0.52410 0.52415 0.79215 0.79233 0.83719 0.86779 0.97696 0.97703 0.98650 1.02614 1.02624 1.10498 1.13188 1.13205 1.16671 1.18620 1.18638 1.29914 1.29929 1.39310 1.46129 12.67860 22.46452 22.57453 22.57457 22.58912 22.63192 22.63199 22.69557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I C C C C C C C H H H H H H H H H 0.032246 -0.306990 -0.147526 -0.147774 -0.147456 -0.488434 -0.488673 -0.488334 0.271520 0.271274 0.271627 0.223268 0.232938 0.232983 0.223241 0.223194 0.232897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I C C C C C C C 0.032246 -0.306990 0.123994 0.123500 0.124171 -0.032229 -0.032449 -0.032243 0.00000 9.90710235e-01 -4.79253572e-05 3.35498835e-04 1.24261736e+02 -2.09331173e-02 7.09394362e+01 -1.77802427e-02 1.04207959e-03 7.09223488e+01 -16.1213 -10.8427 0.0004 0.0004 0.0006 27.5736 144.9884 148.6836 221.2019 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 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 144.9757 148.6352 221.2017 321.7849 324.0320 412.6807 599.5668 600.5786 743.2980 806.9397 808.4213 896.8591 897.9718 921.1822 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