Gaussian 09 GINC-KIMIK2033 CBGUSER 000242760 EM64L-G09RevD.01 16-Jan-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 216.2141999999999 0 1 AuxInfo=1/0/N:12,10,11,15,14,16,7,8,6,4,5,13,3,9,2,1/E:(2,3)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30SO1C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s6;s1s9;s13;s14;s1s15;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26164.inp" -scrdir="/scratch/" chk=000242760.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242760 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 13 16 9 4 5 9 7 10 8 11 7 8 12 17 18 13 19 20 21 22 23 24 25 26 27 14 15 28 16 29 30 1.7313 1.7289 1.2132 1.4074 1.4074 1.4925 1.4004 1.4931 1.4004 1.4932 1.4026 1.4026 1.4943 1.0866 1.0866 1.4713 1.0972 1.1004 1.1029 1.1029 1.0972 1.1004 1.1004 1.0985 1.0985 1.3697 1.4382 1.0838 1.3675 1.0815 1.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 2 2 3 4 4 4 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 1 9 13 13 15 14 14 16 1 1 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 5 9 9 7 10 10 8 11 11 8 12 12 6 17 17 6 18 18 3 13 13 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 14 14 15 28 28 16 29 29 15 30 30 92.8792 120.3263 119.8135 119.8462 119.5669 119.9631 120.47 119.567 119.9709 120.4621 119.946 120.0227 120.0275 120.2932 119.8222 119.8833 120.2937 119.8226 119.8824 123.3463 120.7539 115.8998 113.0492 111.6113 110.912 107.1474 106.8926 106.8969 110.9071 113.046 111.6242 106.8914 106.8974 107.143 110.5981 112.3775 112.369 107.1337 107.1326 106.925 118.7269 110.5793 130.6939 112.8266 124.5735 122.6 113.1618 121.9746 124.8637 110.5532 121.6227 127.8241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 7 7 7 3 3 11 11 3 3 3 8 8 8 8 8 12 12 7 7 12 12 7 7 7 8 8 8 2 2 3 3 1 1 9 9 13 13 28 28 14 14 29 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 13 13 16 16 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 14 15 30 7 10 7 10 8 11 8 11 2 13 2 13 6 17 6 17 19 20 21 19 20 21 6 18 6 18 22 23 24 22 23 24 4 17 4 17 5 18 5 18 25 26 27 25 26 27 1 14 1 14 15 28 15 28 16 29 16 29 1 30 1 30 -179.9821 -0.0024 0.0004 -179.9978 -0.926 179.0637 -179.5634 0.4263 0.917 -179.0369 179.5539 -0.3999 88.7757 -91.1949 -89.8683 90.1611 0.5998 -179.8179 -179.3899 0.1924 179.5866 58.7097 -60.3712 -0.4238 -121.3007 119.6184 -0.5817 179.835 179.3719 -0.2114 60.793 -179.1721 -58.2938 -119.1604 0.8745 121.7528 -0.2689 -179.8509 -179.5536 0.8644 0.2597 179.8428 179.5444 -0.8725 89.5279 -150.7965 -30.1407 -89.7562 29.9194 150.5752 0.0705 -179.9043 -179.958 0.0672 0.0038 -179.9907 179.9802 -0.0143 -0.0037 -179.9998 179.991 -0.0051 0.0017 179.9997 179.9977 -0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7581 LenP2D= 25025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.77D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00801 0.00841 0.00857 0.00859 0.01144 0.01537 0.01561 0.01573 0.01647 0.01672 0.01719 0.01921 0.01971 0.02053 0.02064 0.02065 0.02070 0.02071 0.02176 0.02255 0.04297 0.07157 0.07193 0.07197 0.07255 0.07268 0.07269 0.13380 0.15144 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16015 0.16070 0.16096 0.19547 0.22314 0.22637 0.23525 0.24258 0.24958 0.24997 0.24998 0.25006 0.25075 0.25127 0.26270 0.27783 0.31247 0.32977 0.33087 0.33112 0.33362 0.33392 0.33563 0.33642 0.33646 0.33715 0.33853 0.33902 0.33991 0.34189 0.34988 0.35207 0.35239 0.35616 0.35888 0.36400 0.41323 0.41516 0.41636 0.44621 0.45256 0.45285 0.46361 0.47752 0.53263 0.86119 RFO step: Lambda=-3.57075027D-07. 1 2 3 0.00189136 0.00000134 0.00000000 0.00000060 0.00000008 0.00000008 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 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 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 3.43175 3.37382 2.40284 2.69057 2.69052 2.86587 2.67434 2.87262 2.67449 2.87274 2.67640 2.67634 2.87036 2.07381 2.07381 2.77824 2.08422 2.09108 2.08917 2.08935 2.08422 2.09090 2.09307 2.08662 2.08665 2.64264 2.71111 2.06540 2.62964 2.06425 2.05848 1.56573 2.10961 2.08554 2.08722 2.07046 2.11013 2.10248 2.07044 2.11050 2.10210 2.06330 2.10988 2.10994 2.12620 2.07401 2.08296 2.12619 2.07395 2.08303 2.12376 2.12254 2.03688 1.93918 1.94962 1.93768 1.88306 1.88620 1.86497 1.93770 1.93912 1.95004 1.88571 1.86488 1.88323 1.93903 1.94612 1.94608 1.87181 1.87170 1.88558 2.09020 1.93585 2.25714 1.98604 2.12764 2.16950 1.97039 2.16317 2.14963 1.96677 2.07738 2.23904 -3.14122 -0.00021 0.00021 3.14158 -0.01755 3.10765 -3.11532 0.00989 0.01713 -3.10585 3.11485 -0.00813 1.53299 -1.60646 -1.56533 1.57839 0.00364 3.13792 -3.12164 0.01264 3.13579 1.03204 -1.04775 -0.02248 -2.12624 2.07716 -0.00277 -3.13684 3.12030 -0.01377 1.05103 -3.13314 -1.02893 -2.07162 0.02740 2.13162 0.01020 -3.12404 -3.12004 0.02890 -0.01065 3.12339 3.11960 -0.02955 1.56309 -2.63310 -0.52375 -1.56685 0.52015 2.62949 0.00289 -3.13800 -3.14083 0.00145 0.00016 -3.14121 3.14111 -0.00026 0.00000 -3.14146 3.14136 -0.00010 -0.00016 -3.14151 3.14130 -0.00004 -0.00011 -0.00014 -0.00009 0.00006 0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00012 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00004 0.00005 -0.00001 0.00002 0.00014 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 0.00009 -0.00001 -0.00006 0.00010 -0.00004 -0.00007 -0.00004 0.00011 0.00007 -0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 -0.00024 -0.00028 0.00006 0.00006 0.00013 0.00003 -0.00002 0.00003 -0.00002 0.00004 0.00004 0.00002 0.00001 0.00001 0.00053 0.00005 0.00004 0.00005 0.00005 0.00005 0.00004 0.00005 0.00004 0.00004 0.00006 0.00026 -0.00001 0.00013 0.00001 0.00005 0.00021 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00032 -0.00001 -0.00031 0.00005 0.00004 0.00011 -0.00005 -0.00011 -0.00005 0.00011 0.00005 0.00003 -0.00010 -0.00005 -0.00005 0.00008 0.00003 0.00003 -0.00004 -0.00004 -0.00006 0.00003 0.00006 -0.00009 -0.00013 0.00032 -0.00018 -0.00001 -0.00018 0.00019 -0.00012 0.00029 -0.00018 0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00006 -0.00015 -0.00007 0.00002 0.00006 0.00015 0.00036 -0.00001 0.00024 -0.00013 -0.00007 -0.00005 0.00002 0.00004 0.00012 0.00013 0.00010 0.00003 0.00004 0.00001 0.00007 0.00005 -0.00002 -0.00004 -0.00004 -0.00006 -0.00007 0.00005 0.00003 0.00002 0.00007 0.00005 0.00003 0.00000 -0.00007 -0.00005 -0.00003 0.00000 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00004 -0.00020 -0.00020 0.00017 0.00017 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00040 0.00002 0.00005 0.00003 -0.00015 -0.00008 -0.00013 -0.00007 -0.00011 0.00000 0.00000 -0.00010 -0.00002 -0.00002 -0.00012 0.00007 0.00006 0.00006 0.00007 0.00007 0.00004 0.00005 0.00007 0.00007 -0.00002 -0.00018 0.00003 0.00010 0.00002 -0.00001 -0.00025 -0.00010 -0.00008 0.00017 0.00009 -0.00011 0.00002 0.00008 -0.00005 -0.00003 0.00010 -0.00006 -0.00005 -0.00009 0.00005 0.00004 -0.00009 0.00004 0.00004 -0.00013 -0.00008 0.00020 0.00009 0.00007 0.00004 -0.00006 -0.00012 -0.00004 0.00009 0.00006 0.00010 -0.00019 -0.00003 -0.00007 0.00007 0.00003 0.00003 -0.00002 -0.00003 -0.00009 -0.00038 0.00026 0.00012 -0.00013 0.00031 -0.00019 -0.00023 -0.00023 0.00046 0.00034 -0.00015 -0.00019 0.00016 0.00014 -0.00013 -0.00007 -0.00008 0.00020 0.00023 0.00051 0.00001 -0.00013 -0.00030 -0.00044 -0.00276 -0.00250 -0.00246 -0.00219 0.00017 0.00021 -0.00011 -0.00007 -0.00104 -0.00107 -0.00110 -0.00075 -0.00079 -0.00082 -0.00003 -0.00006 0.00011 0.00008 0.00017 0.00004 0.00007 0.00003 -0.00010 -0.00007 -0.00018 -0.00023 -0.00014 -0.00018 0.00011 0.00015 0.00007 0.00010 -0.00004 0.00000 -0.00007 0.00001 0.00005 -0.00002 0.00051 0.00054 0.00025 0.00028 -0.00012 0.00001 -0.00014 -0.00001 0.00002 0.00008 -0.00012 -0.00006 0.00010 0.00003 0.00004 -0.00003 -0.00067 -0.00064 -0.00026 0.00011 0.00009 -0.00002 -0.00005 -0.00015 -0.00003 -0.00013 0.00004 0.00004 -0.00008 -0.00001 -0.00001 0.00040 0.00011 0.00010 0.00011 0.00012 0.00012 0.00008 0.00010 0.00011 0.00011 0.00004 0.00008 0.00002 0.00024 0.00003 0.00004 -0.00004 -0.00014 -0.00005 0.00019 0.00012 -0.00015 0.00003 0.00011 -0.00008 -0.00003 0.00011 -0.00006 -0.00005 -0.00010 0.00006 0.00004 -0.00010 0.00006 0.00004 0.00020 -0.00009 -0.00011 0.00014 0.00011 0.00016 -0.00011 -0.00023 -0.00009 0.00020 0.00011 0.00014 -0.00029 -0.00008 -0.00012 0.00015 0.00006 0.00006 -0.00007 -0.00007 -0.00015 -0.00035 0.00032 0.00003 -0.00026 0.00063 -0.00037 -0.00024 -0.00041 0.00065 0.00023 0.00014 -0.00037 0.00017 0.00015 -0.00014 -0.00008 -0.00001 0.00018 0.00017 0.00036 -0.00005 -0.00010 -0.00024 -0.00029 -0.00241 -0.00252 -0.00222 -0.00233 0.00010 0.00016 -0.00009 -0.00002 -0.00091 -0.00094 -0.00100 -0.00072 -0.00075 -0.00081 0.00004 -0.00002 0.00009 0.00003 0.00014 -0.00002 0.00000 0.00008 -0.00007 -0.00005 -0.00011 -0.00018 -0.00011 -0.00017 0.00004 0.00010 0.00004 0.00009 -0.00002 0.00004 -0.00007 -0.00002 0.00004 -0.00006 0.00032 0.00034 0.00043 0.00045 -0.00013 0.00001 -0.00015 -0.00001 0.00003 0.00008 -0.00012 -0.00006 0.00009 0.00003 0.00004 -0.00003 3.43107 3.37318 2.40258 2.69067 2.69061 2.86586 2.67429 2.87247 2.67446 2.87260 2.67644 2.67637 2.87027 2.07380 2.07380 2.77864 2.08434 2.09117 2.08928 2.08947 2.08434 2.09098 2.09318 2.08673 2.08676 2.64267 2.71119 2.06542 2.62987 2.06429 2.05852 1.56569 2.10947 2.08548 2.08740 2.07058 2.10998 2.10251 2.07055 2.11042 2.10207 2.06341 2.10982 2.10989 2.12610 2.07407 2.08300 2.12609 2.07401 2.08307 2.12396 2.12245 2.03677 1.93932 1.94973 1.93783 1.88295 1.88597 1.86489 1.93791 1.93923 1.95018 1.88542 1.86480 1.88311 1.93917 1.94618 1.94614 1.87174 1.87164 1.88544 2.08985 1.93616 2.25717 1.98578 2.12827 2.16914 1.97015 2.16276 2.15028 1.96700 2.07752 2.23867 -3.14106 -0.00006 0.00007 3.14150 -0.01756 3.10783 -3.11514 0.01025 0.01708 -3.10595 3.11461 -0.00842 1.53059 -1.60898 -1.56755 1.57607 0.00374 3.13808 -3.12173 0.01261 3.13488 1.03110 -1.04875 -0.02320 -2.12699 2.07635 -0.00273 -3.13686 3.12039 -0.01374 1.05116 -3.13316 -1.02892 -2.07153 0.02733 2.13157 0.01009 -3.12422 -3.12015 0.02872 -0.01061 3.12348 3.11964 -0.02946 1.56307 -2.63306 -0.52382 -1.56687 0.52019 2.62943 0.00321 -3.13767 -3.14041 0.00190 0.00003 -3.14120 3.14096 -0.00027 0.00003 -3.14138 3.14124 -0.00016 -0.00007 -3.14148 3.14134 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000034 0.008544 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.626566e-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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 13 16 9 4 5 9 7 10 8 11 7 8 12 17 18 13 19 20 21 22 23 24 25 26 27 14 15 28 16 29 30 1.816 1.7853 1.2715 1.4238 1.4238 1.5166 1.4152 1.5201 1.4153 1.5202 1.4163 1.4163 1.5189 1.0974 1.0974 1.4702 1.1029 1.1066 1.1055 1.1056 1.1029 1.1065 1.1076 1.1042 1.1042 1.3984 1.4347 1.093 1.3915 1.0924 1.0893 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 2 2 3 4 4 4 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 1 9 13 13 15 14 14 16 1 1 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 5 9 9 7 10 10 8 11 11 8 12 12 6 17 17 6 18 18 3 13 13 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 14 14 15 28 28 16 29 29 15 30 30 89.7097 120.8717 119.4924 119.5887 118.6288 120.9015 120.463 118.6272 120.9229 120.4412 118.2185 120.8873 120.8909 121.8221 118.8318 119.3448 121.8215 118.8283 119.3488 121.6828 121.6127 116.7044 111.1065 111.7051 111.0207 107.8916 108.0711 106.8551 111.0222 111.1035 111.729 108.0433 106.8496 107.9011 111.098 111.5042 111.5024 107.2466 107.2407 108.0359 119.7597 110.9158 129.3245 113.7919 121.9046 124.3035 112.8948 123.9402 123.165 112.6878 119.025 128.2873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 16 16 13 13 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 7 7 7 3 3 11 11 3 3 3 8 8 8 8 8 12 12 7 7 12 12 7 7 7 8 8 8 2 2 3 3 1 1 9 9 13 13 28 28 14 14 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 13 13 16 16 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 14 15 30 7 10 7 10 8 11 8 11 2 13 2 13 6 17 6 17 19 20 21 19 20 21 6 18 6 18 22 23 24 22 23 24 4 17 4 17 5 18 5 18 25 26 27 25 26 27 1 14 1 14 15 28 15 28 16 29 16 29 1 30 1 -179.9789 -0.0118 0.012 179.9992 -1.0058 178.0555 -178.4944 0.5669 0.9815 -177.9521 178.4677 -0.4658 87.8341 -92.0435 -89.6871 90.4353 0.2086 179.7897 -178.857 0.7241 179.6678 59.1313 -60.0314 -1.2882 -121.8246 119.0127 -0.1586 -179.7279 178.7803 -0.7891 60.2194 -179.516 -58.9532 -118.6948 1.5698 122.1326 0.5846 -178.9944 -178.7653 1.6557 -0.6102 178.957 178.7397 -1.6931 89.5586 -150.8653 -30.0088 -89.7739 29.8022 150.6587 0.1658 -179.7944 -179.9565 0.0833 0.0091 -179.9779 179.9721 -0.0148 0.0 -179.9925 179.9866 -0.0058 -0.0093 -179.995 179.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.2141999999999 AuxInfo=1/0/N:12,10,11,15,14,16,7,8,6,4,5,13,3,9,2,1/E:(2,3)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30SO1C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s6;s1s9;s13;s14;s1s15;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.962203 0.000000 4.113177 2.385391 0.000000 4.937787 3.261929 1.407442 0.000000 4.931463 3.269584 1.407399 2.441722 0.000000 6.820380 5.057946 2.802429 2.431019 2.431035 0.000000 6.255917 4.536034 2.426328 1.400384 2.809148 1.402584 0.000000 6.251001 4.541473 2.426301 2.809132 1.400395 1.402584 2.428686 0.000000 2.758729 1.213174 1.492525 2.509444 2.509822 4.294893 3.792567 3.792819 0.000000 4.790954 3.418555 2.511869 1.493131 3.806962 3.801075 2.512192 4.302224 2.895242 0.000000 4.777932 3.433595 2.511951 3.807055 1.493154 3.801043 4.302262 2.512123 2.896124 5.022617 0.000000 8.286972 6.530311 4.296688 3.798066 3.798120 1.494322 2.509499 2.509560 5.789184 5.020812 5.020803 0.000000 1.731264 2.337094 2.512123 3.368570 3.360313 5.119932 4.610602 4.604664 1.471307 3.537246 3.521488 6.572842 0.000000 2.557430 3.638627 3.031606 3.677866 3.663462 5.111024 4.683612 4.672478 2.582408 3.943314 3.916197 6.440828 1.369712 0.000000 2.553310 4.652140 4.448010 5.056298 5.041397 6.508229 6.064723 6.052490 3.780662 5.111739 5.081968 7.790466 2.339407 1.438165 0.000000 1.728926 4.488356 4.979096 5.687047 5.675318 7.382921 6.865373 6.855805 3.934344 5.564942 5.540789 8.756006 2.507422 2.342121 1.367512 0.000000 7.010446 5.352120 3.411739 2.157617 3.895754 2.160248 1.086618 3.412635 4.664943 2.719788 5.388858 2.714576 5.420302 5.431879 6.742991 7.563097 0.000000 7.002695 5.360276 3.411707 3.895733 2.157627 2.160236 3.412626 1.086614 4.665310 5.388816 2.719656 2.714661 5.411376 5.414908 6.723539 7.547744 4.309044 0.000000 5.797686 4.477476 3.444159 2.171675 4.612290 4.040017 2.640230 4.841429 3.986710 1.097216 5.938190 5.012009 4.571519 4.821875 5.929694 6.455251 2.385067 5.908268 0.000000 4.134771 3.509918 2.829231 2.156494 4.165786 4.458983 3.254334 4.819389 2.848682 1.100357 5.229095 5.710273 3.013035 3.259852 4.251730 4.698629 3.498291 5.887030 1.768215 0.000000 4.711129 2.966284 2.830710 2.149781 4.154474 4.439076 3.239062 4.802270 2.857153 1.102946 5.216593 5.691312 3.718646 4.450958 5.564542 5.770171 3.481449 5.867096 1.767391 1.769961 0.000000 4.705389 2.989846 2.833563 4.156315 2.149683 4.436922 4.802056 3.236222 2.864023 5.219713 1.102870 5.688035 3.710280 4.432520 5.543257 5.753835 5.866893 3.476879 6.184756 5.487346 5.179120 0.000000 5.781330 4.494680 3.444155 4.612299 2.171666 4.039894 4.841370 2.640088 3.987540 5.938144 1.097227 5.011898 4.552846 4.787835 5.890384 6.423454 5.908213 2.384862 6.780916 6.196305 6.183372 1.767326 0.000000 4.113283 3.518268 2.826839 4.164394 2.156701 4.461096 4.819831 3.256998 2.844044 5.226269 1.100392 5.713491 2.989120 3.224046 4.212870 4.665348 5.887474 3.502425 6.195237 5.200050 5.478839 1.769934 1.768202 0.000000 8.557692 7.132738 4.788909 4.287253 4.288434 2.144951 3.031194 3.032902 6.256341 5.454505 5.456430 1.100381 6.826431 6.470823 7.727157 8.812905 3.138632 3.141587 5.400026 5.987513 6.266586 6.265628 5.401107 5.993500 0.000000 8.839036 6.948829 4.826350 4.562283 4.062084 2.165508 3.390339 2.683883 6.292553 5.873714 5.062127 1.098456 7.150324 7.084880 8.441541 9.371804 3.709858 2.479778 5.950830 6.594548 6.439198 5.680228 4.841121 5.859762 1.769076 0.000000 8.841937 6.945573 4.826213 4.062415 4.561728 2.165415 2.684536 3.389628 6.292278 5.062952 5.872775 1.098471 7.153578 7.091326 8.449245 9.377880 2.481212 3.708765 4.841669 5.857354 5.685002 6.434659 5.950178 6.596598 1.769075 1.765159 0.000000 3.611272 4.139040 2.839905 3.304735 3.287819 4.364727 4.044342 4.030739 2.952499 3.814086 3.784456 5.588794 2.176140 1.083817 2.218681 3.356173 4.772113 4.751729 4.566825 3.264036 4.533524 4.512793 4.528704 3.228577 5.510590 6.266145 6.273914 0.000000 3.606017 5.682972 5.211879 5.711699 5.694804 6.950436 6.565929 6.551455 4.739979 5.798411 5.764751 8.114571 3.348825 2.210242 1.081482 2.174969 7.179255 7.155848 6.505927 4.907203 6.377327 6.352213 6.459935 4.865675 7.905591 8.787880 8.797418 2.594787 0.000000 2.470597 5.396624 6.049054 6.742139 6.730386 8.455036 7.926460 7.916614 4.953614 6.536269 6.511837 9.817901 3.559928 3.384120 2.199641 1.077530 8.597377 8.581330 7.392117 5.624488 6.698796 6.682011 7.359163 5.591479 9.845767 10.434492 10.440977 4.352714 2.646748 0.000000 0.9742939 0.2849598 0.2773012 -9.92301 -9.92002 -9.91319 -9.91317 -9.90934 -9.90156 -9.89316 -9.89314 -9.88722 -9.88527 -9.88517 -7.72985 -5.75137 -5.74570 -5.74186 -0.98525 -0.84118 -0.79403 -0.72498 -0.71601 -0.69356 -0.69017 -0.63652 -0.63572 -0.61689 -0.57369 -0.52779 -0.52238 -0.51718 -0.48824 -0.47479 -0.44351 -0.42045 -0.39960 -0.39039 -0.38008 -0.37900 -0.37741 -0.36883 -0.36776 -0.36664 -0.36287 -0.35574 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8.669119 7.514154 5.731420 6.800013 6.768597 7.469675 5.685939 9.979111 10.551343 10.560600 4.402953 2.664717 0.000000 0.9406944 0.2752088 0.2681357 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7548 LenP2D= 24846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.08D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1013.84100276425 -1013.89745203267 -0.056449268425 -1014.17153225058 -0.274080217906 -1014.16706603794 0.004466212636 -1014.23101580169 -0.063949763748 -1014.24450955049 -0.013493748795 -1014.24551765720 -0.001008106710 -1014.24557323480 -0.000055577601 -1014.24558924013 -0.000016005334 -1014.24577614194 -0.000186901813 -1014.24577621259 -0.000000070646 -1014.24577638334 -0.000000170753 -1014.24577665399 -0.000000270642 -1014.24577668337 -0.000000029381 -1014.24577668573 -0.000000002360 -1014.24577668584 -0.000000000116 -1014.24577668588 -0.000000000042 -1014.24577668589 -0.000000000005 -1014.24577669 18 1.011124274818e+03 -4.685981511440e+03 1.507212413346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11452095e-01 -2.30202415e-02 -1.55282058e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 1 1 0.032967761 0.000650320 0.047515218 0.012258315 0.001329747 0.082051161 -0.006482494 -0.000027241 -0.002255236 0.000816660 0.005583775 -0.001447258 0.000908445 -0.005596006 -0.001513416 -0.008420848 -0.000053670 -0.001862117 0.000906072 -0.003095763 0.001161168 0.000840885 0.003125043 0.001087576 -0.006664357 -0.001129987 -0.069214630 0.006358948 0.011846295 0.005485388 0.006400499 -0.011761714 0.005525344 -0.011219683 -0.000059157 -0.004466583 -0.020703272 0.000126154 0.005635418 0.003207510 -0.000398318 -0.027471671 -0.020797425 -0.000234900 -0.018234396 0.010413954 -0.000124188 -0.007027960 -0.002943831 0.005678357 -0.000832439 -0.002918407 -0.005708661 -0.000740859 -0.003784527 0.001661619 -0.001908444 0.004111868 0.000631220 -0.001422129 0.001675720 0.000389628 0.001966815 0.001693144 -0.000378069 0.002073991 -0.003772008 -0.001700956 -0.001873582 0.004056323 -0.000624686 -0.001335704 -0.001258299 -0.000026362 -0.005118552 -0.001087568 -0.003941147 0.000796881 -0.001118167 0.003942115 0.000747101 -0.006118869 -0.000006432 -0.001141171 0.003241683 -0.000104256 -0.007160885 0.007431968 0.000007242 0.000980972 0.082051161 0.014294515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1014.26056174617 -1014.26067767164 -0.000115925473 -1014.26067690097 0.000000770671 -1014.26067811158 -0.000001210616 -1014.26093267959 -0.000254568000 -1014.26093278480 -0.000000105218 -1014.26093277871 0.000000006097 -1014.26093309280 -0.000000314092 -1014.26093315124 -0.000000058443 -1014.26093315270 -0.000000001462 -1014.26093315306 -0.000000000356 -1014.26093315308 -0.000000000020 -1014.26093315309 -0.000000000011 -1014.26093315 13 1.010043542056e+03 -4.645054958225e+03 1.487445117770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 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 -88.131630 -18.755566 -9.995450 -9.949485 -9.947793 -9.932726 -9.929463 -9.918622 -9.918564 -9.915094 -9.909460 -9.898056 -9.898021 -9.892758 -9.889316 -9.889090 -7.732717 -5.754382 -5.749621 -5.744775 -0.948325 -0.820966 -0.785910 -0.718579 -0.709215 -0.689680 -0.687042 -0.633192 -0.631163 -0.613022 -0.574887 -0.522878 -0.519945 -0.517674 -0.487073 -0.468386 -0.436902 -0.415569 -0.393107 -0.387742 -0.376097 -0.374983 -0.368480 -0.368282 -0.363342 -0.363147 -0.358918 -0.354127 -0.347727 -0.347422 -0.324457 -0.319588 -0.319410 -0.301575 -0.293963 -0.293133 -0.243526 -0.228699 -0.216333 -0.213378 -0.200608 -0.107468 -0.039982 -0.031816 -0.026474 -0.004587 0.026077 0.042343 0.087495 0.089321 0.094717 0.103871 0.107160 0.112785 0.118714 0.128221 0.139296 0.146779 0.159030 0.159671 0.161386 0.164059 0.171772 0.175660 0.179081 0.180445 0.199824 0.207125 0.229358 0.229640 0.230384 0.246137 0.250844 0.258554 0.258858 0.274160 0.277723 0.277940 0.285475 0.286373 0.294535 0.301187 0.329385 0.339551 0.342289 0.348137 0.352278 0.367093 0.371176 0.379267 0.379435 0.393837 0.402570 0.407511 0.417751 0.420486 0.430265 0.441060 0.443966 0.454219 0.457492 0.468201 0.473275 0.487244 0.489741 0.493695 0.507200 0.510777 0.518639 0.563954 0.576201 0.579990 0.590340 0.604769 0.610693 0.634313 0.641779 0.650254 0.676914 0.718382 0.758927 0.770760 0.771273 0.791127 0.792602 0.847976 0.850550 0.878271 0.888154 0.905801 0.920301 0.939004 0.943134 0.985149 0.999016 1.017829 1.035167 1.066336 1.070158 1.086758 1.099699 1.112742 1.124981 1.127523 1.135456 1.167653 1.186942 1.199488 1.231302 1.277484 1.282087 1.313173 1.334425 1.386923 1.426035 1.735109 5.079514 5.106896 5.219553 7.433147 22.289974 22.419869 22.492124 22.544954 22.571697 22.604378 22.622454 22.643963 22.644680 22.665607 22.707888 22.712275 22.715233 22.824791 41.562353 191.694938 121.095934 29.116876 15.954759 15.955443 15.952987 15.954607 15.956037 15.955150 15.955360 15.956107 15.952196 15.953604 15.954006 15.955993 15.955460 15.955469 18.392703 17.455136 17.461094 17.470224 2.607409 1.712372 1.496199 1.568740 1.492954 1.920553 1.778524 1.373167 1.552122 1.499027 1.723347 1.485967 1.439310 1.595223 1.392807 1.236087 1.157230 1.524473 1.361544 1.434392 1.245683 1.217392 1.129348 1.474779 1.063102 1.265426 1.245243 1.156725 1.688075 1.109178 1.403671 1.956471 1.354184 1.568062 1.065451 1.500948 1.612195 1.435298 1.533403 1.178374 2.108171 1.857961 1.523622 1.426394 1.744059 2.023643 1.675882 2.239541 1.516573 1.036663 1.209501 1.057369 1.170860 1.252495 1.274559 1.165421 1.126865 1.025725 1.072335 1.119521 0.822192 1.112268 1.272778 0.962505 1.219203 1.226645 1.187455 1.648404 1.289662 1.057033 1.295422 1.575874 1.218380 1.250393 0.921410 1.419355 2.092347 1.250194 1.641049 1.325745 1.917498 1.472772 1.447856 1.703509 2.158638 1.622713 1.841800 1.523584 1.833390 2.253888 1.888779 2.148420 1.707873 1.825854 1.571353 1.958722 2.485427 1.968342 2.384000 2.548129 2.191926 2.213800 1.744020 1.849766 2.503030 1.821560 2.594202 1.662284 2.338948 2.154126 2.018237 2.634654 2.431031 2.400595 3.014109 2.374328 2.445190 3.007042 1.975565 2.272183 2.498407 2.405286 2.286214 2.632349 2.622753 2.428196 2.770720 2.735519 3.099780 2.957640 2.860722 2.969326 3.031942 2.928500 2.957948 3.157377 2.830167 2.775088 2.587378 2.758853 2.728873 2.676380 2.628792 2.610293 2.719571 2.801649 2.910226 2.950845 2.717163 2.732170 2.661335 2.702959 2.667033 2.849505 2.967558 5.201008 13.836951 13.888941 13.872408 29.796354 57.411297 57.403282 57.410605 57.411540 57.408061 57.416089 57.392988 57.389490 57.394540 57.390715 57.396729 57.393570 57.386409 57.389045 105.841861 495.292023 1.010043542056D+03 PT1375.400S 2018-01-16T17:16:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S 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 H H 0.373372 -0.156648 0.101338 0.361169 0.361122 0.515022 -0.652775 -0.653232 0.086666 -0.860299 -0.860534 -0.830563 -0.281369 -0.280808 -0.151441 -0.538964 0.251138 0.251152 0.234279 0.239638 0.255271 0.254702 0.234294 0.240316 0.234512 0.227146 0.227174 0.282411 0.254991 0.280919 0.00000 -9.93273 -9.92946 -9.91862 -9.91856 -9.91509 -9.90946 -9.89806 -9.89802 -9.89276 -9.88932 -9.88909 -7.73272 -5.75438 -5.74962 -5.74477 -0.94833 -0.82097 -0.78591 -0.71858 -0.70922 -0.68968 -0.68704 -0.63319 -0.63116 -0.61302 -0.57489 -0.52288 -0.51995 -0.51767 -0.48707 -0.46839 -0.43690 -0.41557 -0.39311 -0.38774 -0.37610 -0.37498 -0.36848 -0.36828 -0.36334 -0.36315 -0.35892 -0.35413 -0.34773 -0.34742 -0.32446 -0.31959 -0.31941 -0.30157 -0.29396 -0.29313 -0.24353 -0.22870 -0.21633 -0.21338 -0.20061 -0.10747 -0.03998 -0.03182 -0.02647 -0.00459 0.02608 0.04234 0.08750 0.08932 0.09472 0.10387 0.10716 0.11279 0.11871 0.12822 0.13930 0.14678 0.15903 0.15967 0.16139 0.16406 0.17177 0.17566 0.17908 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-1.46321 -0.06496 -0.90455 1.53198 0.01536 -1.48090 0.31580 -0.04736 -0.00875 -1.32167 -0.19253 0.41270 0.23280 -0.42721 -0.05656 -0.00221 -0.23158 0.55477 0.12620 0.07649 -0.11446 0.06314 -0.00212 -0.26881 -0.23908 0.01139 -0.22496 -0.12328 0.00429 0.78143 -0.05750 -0.04649 0.44711 -2.48512 1.63866 0.19237 -0.00004 -0.99362 -3.04016 -0.43983 -0.02766 -0.80715 -0.02627 1.61403 0.03359 0.14241 -0.00032 -0.03190 0.23834 -0.20588 -0.02649 -0.01179 0.05657 0.05898 -0.02293 -0.00029 -0.03223 0.02447 -0.00538 0.05204 -0.00660 -0.00059 0.03126 -0.00331 0.00760 -0.04200 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74109 1.22727 0.97872 1.00638 1.10222 0.85385 1.79199 1.80554 1.79703 0.21130 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0.91990 -0.02735 0.33052 -0.04304 1.17441 0.81400 0.75607 0.55808 0.94276 0.75356 0.90662 0.10355 0.21118 0.03421 1.17441 0.81421 0.75799 0.46200 0.88685 0.78620 0.93966 -0.04068 0.24404 0.11244 1.17447 0.81414 0.76065 0.64934 0.96684 0.78871 0.82871 0.19529 0.29775 0.03890 0.51663 0.24356 0.51664 0.24356 0.51229 0.25911 0.50781 0.25588 0.50647 0.23668 0.50652 0.23762 0.51228 0.25901 0.50789 0.25478 0.50711 0.25940 0.51023 0.26375 0.51021 0.26372 0.50811 0.21292 0.51038 0.23801 0.50687 0.22274 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 S 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 H H 0.321705 -0.197983 0.084771 0.343289 0.343090 0.485121 -0.620138 -0.620424 0.088032 -0.837489 -0.837903 -0.815793 -0.239760 -0.254442 -0.137118 -0.514798 0.239813 0.239798 0.228605 0.236317 0.256851 0.255861 0.228707 0.237329 0.233493 0.226022 0.226075 0.278972 0.251609 0.270386 0.00000 -4.75243828e-02 -3.12190019e-02 -1.69566819e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1208 -0.0794 -4.3100 4.3124 -86.6010 -96.8682 -107.8494 -0.1632 -5.2176 -0.0989 10.5052 0.2380 -10.7432 -0.1632 -5.2176 -0.0989 -27.8782 -0.0096 -42.5060 -42.0671 -0.7016 -39.9593 -17.0785 -1.0066 4.6159 0.2417 -3870.9963 -927.9251 -758.5325 0.1904 -132.3996 3.4089 -3.4291 -131.4333 -3.1953 -896.2333 -839.2221 -291.7349 -0.0325 -11.0916 -0.6578 0 -1014.2609332 5.046E-9 6.733E-5 7.8103613,0.1769795,-7.9873408,-0.1213403,-3.8791559,-0.0735571 C01 [X(C14H14O1S1)] -0.0475244 -0.031219 -1.6956682 @ -0.000054271 -0.000008689 -0.000091095 0.000002351 0.000006329 -0.000087031 0.000103162 -0.000052312 -0.000012247 -0.000065170 0.000059175 0.000007337 -0.000052586 -0.000031947 -0.000036749 -0.000016940 -0.000002948 -0.000005219 0.000012016 0.000034790 0.000011389 0.000009476 -0.000039325 0.000001682 -0.000081409 0.000067572 0.000218341 -0.000025241 -0.000107854 -0.000021382 -0.000019717 0.000112027 -0.000030246 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AuxInfo=1/0/N:12,10,11,15,14,16,7,8,6,4,5,13,3,9,2,1/E:(2,3)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30SO1C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s6;s1s9;s13;s14;s1s15;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242760 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.2141999999999 0 1 AuxInfo=1/0/N:12,10,11,15,14,16,7,8,6,4,5,13,3,9,2,1/E:(2,3)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30SO1C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s6;s1s9;s13;s14;s1s15;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15246.inp" -scrdir="/scratch/" chk=000242760-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 000242760 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 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 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 (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 0.000065 0.109817 0.031405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507855e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.3053601084 196 452 196 61 61 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 30 30 30 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 0 216.2141999999999 AuxInfo=1/0/N:12,10,11,15,14,16,7,8,6,4,5,13,3,9,2,1/E:(2,3)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30SO1C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s6;s1s9;s13;s14;s1s15;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077927 0.000000 4.232478 2.437687 0.000000 5.065873 3.306112 1.423787 0.000000 5.057219 3.320550 1.423759 2.476806 0.000000 6.992694 5.129022 2.844551 2.474343 2.474376 0.000000 6.401358 4.579900 2.441476 1.415197 2.832563 1.416292 0.000000 6.394815 4.590071 2.441502 2.832552 1.415279 1.416257 2.430745 0.000000 2.847757 1.271529 1.516554 2.540303 2.541522 4.360810 3.831136 3.831983 0.000000 4.929819 3.478986 2.561444 1.520125 3.872356 3.862449 2.548506 4.352416 2.951149 0.000000 4.912638 3.507106 2.561745 3.872573 1.520187 3.862332 4.352456 2.548353 2.953844 5.121560 0.000000 8.484457 6.623827 4.363278 3.864721 3.864794 1.518927 2.553765 2.553780 5.879661 5.099967 5.099819 0.000000 1.816002 2.395407 2.542691 3.414785 3.402692 5.207886 4.673135 4.664674 1.470180 3.607568 3.585247 6.685820 0.000000 2.658319 3.717982 3.050141 3.716370 3.693982 5.187144 4.739501 4.722629 2.592827 4.012705 3.971674 6.540297 1.398423 0.000000 2.653368 4.751341 4.468749 5.091501 5.068331 6.573068 6.113189 6.094627 3.803164 5.180533 5.135415 7.875142 2.373299 1.434658 0.000000 1.785348 4.600911 5.029556 5.749242 5.731351 7.479001 6.941682 6.927444 3.975966 5.654096 5.618223 8.873031 2.540173 2.355417 1.391544 0.000000 7.158998 5.393654 3.433356 2.169098 3.929925 2.175676 1.097413 3.426905 4.706742 2.737452 5.449713 2.755950 5.489179 5.498297 6.802032 7.647164 0.000000 7.148608 5.408865 3.433353 3.929906 2.169134 2.175689 3.426933 1.097412 4.707913 5.449667 2.737059 2.756070 5.476412 5.472581 6.772533 7.624291 4.335896 0.000000 5.955871 4.540083 3.475594 2.175938 4.652318 4.056970 2.641799 4.855313 4.043067 1.102923 6.015197 5.042422 4.652276 4.899178 6.011731 6.563850 2.364549 5.932329 0.000000 4.286396 3.597522 2.887775 2.186186 4.244029 4.531468 3.297481 4.884759 2.916573 1.106551 5.347224 5.798356 3.102346 3.345517 4.334653 4.798000 3.523545 5.965128 1.786274 0.000000 4.833395 3.012667 2.882580 2.176846 4.218816 4.499974 3.273055 4.850679 2.912151 1.105542 5.312742 5.771396 3.776832 4.513158 5.633816 5.859887 3.497668 5.923960 1.787491 1.776541 0.000000 4.820253 3.049196 2.884280 4.219585 2.176989 4.498277 4.850136 3.271161 2.918398 5.314292 1.105635 5.768990 3.759218 4.479576 5.595487 5.829098 5.923460 3.494556 6.261380 5.599778 5.274008 0.000000 5.936067 4.569744 3.475751 4.652351 2.175955 4.056616 4.855142 2.641464 4.045652 6.015096 1.102925 5.041996 4.628123 4.852319 5.957557 6.520831 5.932136 2.363943 6.827130 6.298104 6.260762 1.787253 0.000000 4.262622 3.622146 2.887337 4.244377 2.186466 4.533281 4.885912 3.299293 2.916705 5.346354 1.106455 5.800724 3.073052 3.293782 4.277919 4.752171 5.966281 3.525856 6.298284 5.342868 5.595627 1.776476 1.786306 0.000000 8.768258 7.242665 4.860642 4.359892 4.360944 2.178329 3.085464 3.087014 6.354597 5.542076 5.543953 1.107606 6.952262 6.581413 7.819444 8.936784 3.193963 3.196929 5.440025 6.084672 6.354138 6.353972 5.441617 6.089580 0.000000 9.022617 7.027086 4.883369 4.622524 4.115620 2.180823 3.426436 2.718893 6.372045 5.949295 5.121478 1.104191 7.250188 7.172821 8.515917 9.478088 3.748977 2.509742 5.979838 6.680459 6.515439 5.742941 4.852150 5.924288 1.780798 0.000000 9.026489 7.021672 4.883345 4.115985 4.622145 2.180814 2.719645 3.425791 6.371640 5.122665 5.948272 1.104209 7.254745 7.182137 8.527046 9.486791 2.511227 3.747939 4.853635 5.923309 5.746516 6.511722 5.978574 6.682066 1.780744 1.787039 0.000000 3.711284 4.167936 2.792137 3.285839 3.259161 4.389019 4.049091 4.028269 2.915263 3.836654 3.791307 5.643231 2.183051 1.092960 2.240582 3.389934 4.795379 4.764317 4.594974 3.310204 4.546032 4.509765 4.542116 3.256391 5.585826 6.308580 6.319759 0.000000 3.705690 5.797518 5.250720 5.766153 5.739722 7.033395 6.635168 6.613056 4.780794 5.884246 5.832806 8.215987 3.403397 2.236394 1.092355 2.189231 7.260560 7.224842 6.604281 5.003928 6.461894 6.417806 6.540397 4.941207 8.014335 8.879564 8.893369 2.660518 0.000000 2.502245 5.520209 6.112124 6.815956 6.798089 8.562167 8.014402 7.999799 5.007931 6.635585 6.599394 9.945276 3.602213 3.409754 2.236378 1.089303 8.692945 8.669119 7.514154 5.731420 6.800013 6.768596 7.469675 5.685939 9.979110 10.551343 10.560601 4.402952 2.664717 0.000000 C14H14OS 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 0 216.2141999999999 AuxInfo=1/0/N:12,10,11,15,14,16,7,8,6,4,5,13,3,9,2,1/E:(2,3)(7,8)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30SO1C3C3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s2s3;s4;s5;s6;s1s9;s13;s14;s1s15;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9406943 0.2752088 0.2681357 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= 8256 NPrTT= 41418 LenC2= 7548 LenP2D= 24846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.08D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1013.86662692501 -1013.82128215113 0.045344773878 -1014.08551300920 -0.264230858076 -1013.88292345035 0.202589558851 -1014.22340024319 -0.340476792842 -1014.25689407742 -0.033493834224 -1014.26032701664 -0.003432939222 -1014.26074074990 -0.000413733259 -1014.26079052791 -0.000049778011 -1014.26080289104 -0.000012363129 -1014.26089543562 -0.000092544577 -1014.26089529888 0.000000136740 -1014.26089570528 -0.000000406403 -1014.26089583913 -0.000000133853 -1014.26089589167 -0.000000052532 -1014.26089589348 -0.000000001816 -1014.26089589354 -0.000000000055 -1014.26089589363 -0.000000000097 -1014.26089589361 0.000000000027 -1014.26089589 19 1.010043787113e+03 -4.645055426304e+03 1.487445383190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202001. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.85D-15 1.08D-09 XBig12= 4.41D+02 1.18D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 1.74D+02 2.74D+00. 90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 7.91D-01 1.04D-01. 90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 6.89D-04 2.24D-03. 66 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 1.11D-07 3.69D-05. 9 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 1.32D-11 2.99D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 2.07D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.295 -0.105 136.668 4.618 -0.988 142.370 399.292 -0.419 247.425 15.484 -6.677 344.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1855S 2018-01-16T17:24:35.000+01:00 -88.13163 -18.75557 -9.99545 -9.94948 -9.94779 -9.93272 -9.92946 -9.91861 -9.91855 -9.91509 -9.90945 -9.89805 -9.89801 -9.89276 -9.88931 -9.88909 -7.73271 -5.75438 -5.74962 -5.74477 -0.94833 -0.82096 -0.78590 -0.71858 -0.70921 -0.68968 -0.68704 -0.63319 -0.63116 -0.61302 -0.57489 -0.52288 -0.51994 -0.51767 -0.48707 -0.46838 -0.43690 -0.41557 -0.39311 -0.38774 -0.37610 -0.37498 -0.36848 -0.36828 -0.36334 -0.36315 -0.35892 -0.35413 -0.34773 -0.34742 -0.32446 -0.31959 -0.31941 -0.30157 -0.29395 -0.29313 -0.24352 -0.22870 -0.21633 -0.21337 -0.20061 -0.10747 -0.03997 -0.03181 -0.02647 -0.00458 0.02608 0.04235 0.08750 0.08932 0.09472 0.10388 0.10716 0.11279 0.11872 0.12823 0.13930 0.14678 0.15903 0.15968 0.16140 0.16406 0.17177 0.17569 0.17909 0.18045 0.19984 0.20713 0.22936 0.22966 0.23040 0.24614 0.25086 0.25855 0.25887 0.27417 0.27774 0.27796 0.28548 0.28638 0.29454 0.30121 0.32943 0.33956 0.34230 0.34814 0.35228 0.36708 0.37116 0.37927 0.37946 0.39385 0.40262 0.40751 0.41775 0.42051 0.43028 0.44108 0.44397 0.45422 0.45752 0.46821 0.47328 0.48725 0.48975 0.49371 0.50720 0.51078 0.51868 0.56394 0.57619 0.57999 0.59034 0.60475 0.61070 0.63432 0.64180 0.65027 0.67689 0.71837 0.75892 0.77075 0.77127 0.79112 0.79261 0.84797 0.85055 0.87830 0.88816 0.90581 0.92030 0.93901 0.94314 0.98515 0.99902 1.01782 1.03518 1.06635 1.07017 1.08676 1.09970 1.11277 1.12498 1.12753 1.13547 1.16766 1.18696 1.19950 1.23131 1.27747 1.28210 1.31318 1.33443 1.38692 1.42604 1.73510 5.07951 5.10690 5.21956 7.43315 22.28998 22.41988 22.49213 22.54496 22.57170 22.60439 22.62246 22.64397 22.64469 22.66561 22.70790 22.71228 22.71524 22.82480 41.56235 191.69494 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 S 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 H H 0.321679 -0.197963 0.084919 0.343266 0.343127 0.485087 -0.620217 -0.620462 0.087948 -0.837477 -0.837892 -0.815828 -0.239645 -0.254516 -0.137126 -0.514766 0.239846 0.239808 0.228596 0.236310 0.256839 0.255861 0.228700 0.237322 0.233504 0.226031 0.226085 0.278968 0.251609 0.270384 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 S O C C C C C C C C C C C C C C 0.321679 -0.197963 0.084919 0.343266 0.343127 0.485087 -0.380371 -0.380654 0.087948 -0.115732 -0.116009 -0.130208 -0.239645 0.024453 0.114484 -0.244382 0.00000 1.27664129e-01 -8.85862267e-02 1.68943859e+00 2.28295441e+02 -1.04746372e-01 1.36668200e+02 4.61836612e+00 -9.87592046e-01 1.42370054e+02 -26.7168 -17.8259 -10.8568 -8.5291 -0.0019 -0.0013 -0.0011 9.6675 45.1278 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 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 -26.5504 -15.7819 45.1205 49.6821 92.4635 94.5303 122.4060 123.5889 179.6854 190.9195 201.6481 225.4806 243.9618 266.5406 316.5848 385.0396 431.5377 477.3085 479.5139 512.8453 520.0649 540.9485 563.6668 565.0733 601.6087 649.7657 684.8596 726.1342 737.2937 747.8967 803.5485 847.7814 854.7836 864.1504 893.5906 926.6463 936.2758 951.9036 1015.7725 1016.8956 1041.0336 1041.9145 1045.4862 1046.2149 1050.7942 1082.7565 1115.6597 1182.1497 1216.9681 1251.2516 1273.1127 1316.9569 1339.9565 1357.6702 1396.1182 1398.2298 1400.5872 1413.2933 1442.8559 1450.5778 1468.1342 1468.9338 1472.9426 1473.5921 1481.7993 1492.4086 1524.3743 1544.7563 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