Gaussian 09 GINC-KIMIK2072 CBGUSER 000278226 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,9,7,8,13,5,10,12,6,14,11,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OO1O1CCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s6;s10;s3s12s13;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24596.inp" -scrdir="/scratch/" chk=000278226.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278226 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 15 15 15 11 15 11 14 5 6 10 11 7 16 17 8 12 9 18 19 9 20 21 22 23 13 24 14 25 14 26 27 28 29 1.3782 1.4541 1.2056 1.2131 1.5525 1.5273 1.5152 1.5378 1.5324 1.1091 1.1083 1.5004 1.3406 1.5334 1.1075 1.1085 1.5352 1.1082 1.1175 1.1081 1.107 1.3333 1.0946 1.4788 1.092 1.4923 1.0916 1.0943 1.0951 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 5 5 5 6 6 10 4 4 4 7 7 16 4 4 8 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 4 4 13 1 1 2 6 6 14 10 10 14 3 3 12 1 1 1 27 27 28 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 6 10 11 10 11 11 7 16 17 16 17 17 8 12 12 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 13 24 24 2 4 4 14 25 25 14 26 26 12 13 13 27 28 29 28 29 29 116.5875 108.7346 109.1474 108.6305 113.3671 109.3384 107.5246 111.9599 108.5487 109.5913 110.0256 110.2138 106.3298 115.2442 121.9819 122.7626 111.4724 109.5371 110.1933 109.9293 109.8171 105.7319 110.823 111.4642 108.8373 110.0327 110.2966 105.2394 111.3506 110.0198 110.0317 109.6415 109.6243 106.0326 123.3947 114.3368 122.2642 121.6643 108.7436 129.5863 123.2805 122.3245 114.3944 122.1587 122.937 114.904 122.7527 121.5881 115.6564 109.6376 102.4889 109.5085 112.1279 110.747 112.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 5 5 6 6 11 11 5 5 6 6 10 10 4 4 4 16 16 16 17 17 17 4 4 4 12 12 12 4 4 8 8 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 4 4 24 24 6 6 25 25 10 10 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 2 4 27 28 29 7 16 17 7 16 17 7 16 17 8 12 8 12 8 12 13 24 13 24 13 24 1 2 1 2 1 2 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 14 25 14 25 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 14 26 14 26 3 13 3 13 3 12 3 12 1.0343 -179.7622 -60.6933 -179.946 61.0048 53.5286 -68.123 176.1413 177.6602 56.0085 -59.7271 -65.3758 172.9725 57.2369 -54.1482 124.6659 -175.7377 3.0764 64.3111 -116.8749 -124.5058 56.2341 -3.1477 177.5922 117.8312 -61.4289 -70.3034 108.8169 171.1725 -9.7072 47.6946 -133.1851 -55.8012 -177.6878 66.3961 64.9979 -56.8887 -172.8047 -178.0593 60.0541 -55.8619 54.6778 177.5894 -66.7802 -124.126 -1.2143 114.4161 0.0802 -179.6413 178.8045 -0.9169 54.8982 -66.8738 176.6568 176.5577 54.7856 -61.6838 -67.5157 170.7122 54.2428 -53.2924 68.699 -175.2872 -177.0289 -55.0375 60.9763 67.3032 -170.7054 -54.6915 0.0405 -179.7825 179.2432 -0.5797 177.3247 -3.2788 -2.9337 176.4627 -177.3792 3.2167 2.457 -176.9471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6630 LenP2D= 22860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.48D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00528 0.00562 0.00703 0.00974 0.01188 0.01462 0.01531 0.01721 0.01970 0.02044 0.02141 0.02495 0.02748 0.03962 0.04170 0.04426 0.04487 0.04802 0.04875 0.05287 0.05500 0.05900 0.06239 0.06856 0.07929 0.08082 0.08106 0.08153 0.08379 0.09140 0.10186 0.10653 0.10836 0.12067 0.14063 0.15139 0.15580 0.15942 0.16003 0.16019 0.16056 0.16399 0.17350 0.20727 0.22114 0.22936 0.24336 0.24940 0.25391 0.26160 0.26848 0.27359 0.28054 0.28430 0.29130 0.29841 0.30550 0.31434 0.31932 0.32232 0.32729 0.32769 0.32791 0.32835 0.32864 0.32900 0.32927 0.33925 0.34230 0.34273 0.34321 0.34371 0.34593 0.34641 0.38915 0.49778 0.53993 0.59146 0.79189 0.99284 RFO step: Lambda=-1.85606823D-07. 1 2 0.00080989 0.00000043 0.00000038 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.63850 2.80595 2.35928 2.41100 2.98998 2.88787 2.87394 2.94040 2.91967 2.09214 2.08608 2.86127 2.58496 2.92056 2.09144 2.09597 2.94217 2.08735 2.09283 2.09420 2.09031 2.57333 2.07280 2.79374 2.07276 2.80620 2.07136 2.08370 2.07612 2.08357 2.01741 1.89009 1.90296 1.89977 1.98818 1.92446 1.85679 1.95311 1.87039 1.89659 1.91696 1.93993 1.88426 2.02630 2.11664 2.13795 1.94593 1.90263 1.91665 1.92249 1.91305 1.86116 1.93522 1.92034 1.90570 1.92509 1.90126 1.87502 1.94130 1.90790 1.92574 1.90685 1.90924 1.87139 2.15073 2.01481 2.11765 2.14120 1.92417 2.21764 2.15392 2.10664 2.02260 2.12476 2.12491 2.03350 2.13108 2.12074 2.03122 1.92309 1.82796 1.92063 1.94214 1.90645 1.94262 0.02513 -3.09715 -1.06572 3.12718 1.03758 0.93519 -1.16725 3.08396 3.10723 1.00479 -1.02719 -1.15724 3.02351 0.99153 -0.93944 2.13114 -3.05979 0.01080 1.13745 -2.07515 -2.13454 1.00605 -0.02136 3.11924 2.10249 -1.04009 -0.99025 2.17171 -3.06123 0.10073 1.05802 -2.06320 -0.98279 -3.10898 1.14106 1.09230 -1.03389 -3.06703 -3.10682 1.05017 -0.98297 0.94620 3.08063 -1.14874 -2.12344 0.01100 2.06481 0.02349 -3.10928 3.08947 -0.04330 0.95950 -1.14765 3.08165 3.07416 0.96700 -1.08688 -1.16644 3.00959 0.95571 -0.91649 1.19128 -3.04823 -3.04816 -0.94039 1.10328 1.18110 -2.99431 -0.95064 -0.00236 3.13326 3.14029 -0.00728 3.11328 -0.04674 -0.03674 3.08642 -3.12431 0.03560 0.02296 -3.10032 0.00016 -0.00003 0.00020 -0.00001 -0.00008 0.00001 0.00006 0.00002 0.00004 0.00001 0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 0.00001 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00007 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00009 0.00012 -0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00027 0.00002 -0.00007 0.00023 0.00000 0.00000 -0.00004 -0.00003 0.00006 0.00001 0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00000 -0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00003 0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00004 0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00028 0.00002 0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00003 0.00006 0.00007 0.00019 0.00022 0.00023 0.00013 0.00036 0.00003 0.00026 -0.00023 0.00000 -0.00023 -0.00021 -0.00015 -0.00013 -0.00007 -0.00005 -0.00128 -0.00164 -0.00110 -0.00145 -0.00123 -0.00159 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00013 -0.00015 -0.00011 -0.00036 -0.00038 -0.00034 -0.00013 -0.00012 0.00011 0.00012 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00004 0.00005 0.00010 0.00009 0.00009 0.00005 0.00003 0.00004 -0.00008 -0.00001 -0.00010 -0.00003 -0.00006 -0.00011 -0.00007 -0.00012 0.00017 0.00022 0.00011 0.00015 0.00031 -0.00011 0.00017 -0.00014 -0.00042 0.00016 0.00026 0.00014 0.00012 0.00002 0.00004 0.00012 -0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00020 0.00006 0.00018 0.00006 0.00008 0.00004 0.00006 -0.00015 0.00019 0.00005 0.00022 -0.00010 -0.00031 -0.00005 0.00015 -0.00006 0.00018 -0.00005 -0.00013 -0.00008 -0.00009 0.00004 0.00006 -0.00007 -0.00005 -0.00009 0.00004 0.00000 0.00018 0.00004 -0.00010 -0.00005 0.00010 -0.00012 0.00014 -0.00009 0.00000 0.00003 0.00004 -0.00006 0.00008 0.00001 -0.00005 0.00004 -0.00004 0.00020 -0.00016 0.00009 -0.00013 0.00004 0.00010 0.00001 -0.00012 0.00008 0.00008 -0.00016 0.00014 0.00011 0.00009 -0.00011 -0.00010 -0.00012 -0.00038 -0.00026 0.00022 0.00022 0.00024 -0.00028 -0.00026 -0.00022 -0.00024 -0.00022 -0.00018 -0.00015 -0.00013 -0.00009 0.00036 0.00051 0.00022 0.00038 0.00056 0.00072 -0.00061 -0.00068 -0.00039 -0.00046 -0.00086 -0.00094 -0.00017 -0.00006 -0.00036 -0.00025 -0.00003 0.00008 0.00008 0.00010 -0.00004 0.00006 0.00008 -0.00006 -0.00016 -0.00014 -0.00028 -0.00010 -0.00002 0.00006 -0.00026 -0.00018 -0.00010 -0.00006 -0.00008 0.00010 0.00008 0.00014 0.00014 0.00003 0.00006 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-0.00022 -0.00021 -0.00016 -0.00010 0.00004 0.00009 0.00014 0.00049 0.00087 0.00025 0.00063 0.00033 0.00072 -0.00084 -0.00089 -0.00054 -0.00059 -0.00093 -0.00098 -0.00146 -0.00170 -0.00146 -0.00170 -0.00126 -0.00150 0.00006 0.00010 -0.00007 0.00002 0.00006 -0.00010 -0.00016 -0.00013 -0.00029 -0.00023 -0.00017 -0.00005 -0.00062 -0.00056 -0.00044 -0.00020 -0.00020 0.00021 0.00021 0.00017 0.00017 0.00006 0.00006 0.00007 -0.00004 0.00030 0.00031 0.00020 -0.00020 -0.00025 -0.00015 -0.00013 -0.00018 -0.00008 -0.00033 -0.00038 -0.00028 -0.00001 0.00000 0.00005 0.00006 -0.00004 -0.00037 -0.00004 -0.00037 0.00014 0.00047 0.00014 0.00047 2.63884 2.80584 2.35948 2.41095 2.98968 2.88797 2.87413 2.94054 2.91979 2.09216 2.08611 2.86140 2.58499 2.92060 2.09141 2.09594 2.94217 2.08734 2.09283 2.09422 2.09029 2.57333 2.07280 2.79391 2.07281 2.80634 2.07141 2.08377 2.07615 2.08363 2.01727 1.89030 1.90306 1.89971 1.98811 1.92408 1.85698 1.95326 1.87033 1.89672 1.91688 1.93987 1.88419 2.02627 2.11665 2.13800 1.94584 1.90257 1.91661 1.92253 1.91302 1.86135 1.93529 1.92020 1.90564 1.92518 1.90111 1.87522 1.94123 1.90787 1.92577 1.90690 1.90918 1.87148 2.15075 2.01481 2.11763 2.14115 1.92436 2.21749 2.15401 2.10649 2.02266 2.12483 2.12489 2.03345 2.13113 2.12082 2.03107 1.92324 1.82804 1.92072 1.94204 1.90635 1.94251 0.02481 -3.09770 -1.06548 3.12741 1.03785 0.93487 -1.16752 3.08374 3.10703 1.00464 -1.02729 -1.15720 3.02360 0.99167 -0.93896 2.13202 -3.05954 0.01143 1.13778 -2.07443 -2.13538 1.00516 -0.02190 3.11865 2.10156 -1.04108 -0.99171 2.17001 -3.06269 0.09903 1.05676 -2.06470 -0.98273 -3.10888 1.14100 1.09233 -1.03383 -3.06713 -3.10698 1.05005 -0.98326 0.94596 3.08046 -1.14879 -2.12406 0.01043 2.06437 0.02329 -3.10948 3.08968 -0.04309 0.95967 -1.14748 3.08171 3.07423 0.96707 -1.08691 -1.16614 3.00989 0.95591 -0.91670 1.19103 -3.04839 -3.04829 -0.94056 1.10321 1.18076 -2.99470 -0.95093 -0.00236 3.13326 3.14034 -0.00722 3.11325 -0.04711 -0.03678 3.08605 -3.12417 0.03606 0.02309 -3.09986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000026 0.003260 0.000810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.111027e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 15 15 15 11 15 11 14 5 6 10 11 7 16 17 8 12 9 18 19 9 20 21 22 23 13 24 14 25 14 26 27 28 29 1.3962 1.4848 1.2485 1.2758 1.5822 1.5282 1.5208 1.556 1.545 1.1071 1.1039 1.5141 1.3679 1.5455 1.1067 1.1091 1.5569 1.1046 1.1075 1.1082 1.1061 1.3617 1.0969 1.4784 1.0969 1.485 1.0961 1.1026 1.0986 1.1026 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 5 5 5 6 6 10 4 4 4 7 7 16 4 4 8 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 4 4 13 1 1 2 6 6 14 10 10 14 3 3 12 1 1 1 27 27 28 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 6 10 11 10 11 11 7 16 17 16 17 17 8 12 12 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 13 24 24 2 4 4 14 25 25 14 26 26 12 13 13 27 28 29 28 29 29 115.589 108.2939 109.0316 108.8486 113.9141 110.2632 106.3864 111.9051 107.1655 108.6666 109.8339 111.1501 107.9603 116.0983 121.2744 122.4958 111.4936 109.0125 109.8162 110.1503 109.6096 106.6369 110.8802 110.0276 109.1887 110.2997 108.934 107.4308 111.2283 109.3145 110.337 109.2547 109.3912 107.2229 123.2276 115.44 121.3323 122.6814 110.2468 127.0612 123.4104 120.7016 115.8862 121.7397 121.7484 116.5111 122.1018 121.5095 116.3801 110.185 104.7343 110.0439 111.2762 109.2317 111.3041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 5 5 6 6 11 11 5 5 6 6 10 10 4 4 4 16 16 16 17 17 17 4 4 4 12 12 12 4 4 8 8 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 4 4 24 24 6 6 25 25 10 10 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 11 11 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 2 4 27 28 29 7 16 17 7 16 17 7 16 17 8 12 8 12 8 12 13 24 13 24 13 24 1 2 1 2 1 2 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 14 25 14 25 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 14 26 14 26 3 13 3 13 3 12 3 1.4399 -177.4537 -61.0615 179.1741 59.4489 53.5825 -66.8785 176.6977 178.0314 57.5704 -58.8535 -66.3048 173.2342 56.8104 -53.8262 122.1055 -175.3128 0.6189 65.1709 -118.8975 -122.3003 57.6426 -1.2238 178.7191 120.464 -59.593 -56.7372 124.4298 -175.3956 5.7714 60.6202 -118.2128 -56.3097 -178.1314 65.3782 62.5844 -59.2373 -175.7277 -178.0078 60.1705 -56.32 54.2131 176.5073 -65.8181 -121.6641 0.6301 118.3046 1.3457 -178.1488 177.0135 -2.481 54.9755 -65.7558 176.5656 176.1365 55.4052 -62.2734 -66.832 172.4367 54.7581 -52.5111 68.2554 -174.6509 -174.6467 -53.8802 63.2134 67.6719 -171.5615 -54.4679 -0.135 179.5228 179.9253 -0.4169 178.3779 -2.6782 -2.1052 176.8386 -179.01 2.0394 1.3152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,9,7,8,13,5,10,12,6,14,11,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OO1O1CCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s6;s10;s3s12s13;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257692 0.000000 5.893083 5.636188 0.000000 2.371998 2.486210 4.174032 0.000000 2.950784 3.429389 5.298481 1.552499 0.000000 3.698557 2.864764 3.580866 1.527266 2.503179 0.000000 3.723935 3.508691 6.263852 2.556895 1.532372 2.917508 0.000000 4.367490 2.997295 4.861212 2.556974 2.961830 1.500358 2.534153 0.000000 4.694839 3.809527 5.854650 2.991860 2.533686 2.499071 1.533359 1.535161 0.000000 2.681609 3.523992 3.567017 1.515153 2.499806 2.542405 3.874411 3.899111 4.370672 0.000000 1.378173 1.205582 5.154275 1.537836 2.510105 2.500600 3.043892 3.066438 3.644817 2.462491 0.000000 4.623971 3.859660 2.366336 2.509722 3.583584 1.340619 4.171813 2.495059 3.581404 2.850390 3.526211 0.000000 3.870039 4.368331 2.365413 2.509458 3.584395 2.870169 4.882989 4.367241 5.056457 1.333346 3.502789 2.514856 0.000000 4.775122 4.568580 1.213148 2.961581 4.116756 2.481867 5.102999 3.876105 4.816583 2.474435 4.004203 1.478754 1.492277 0.000000 1.454115 2.676013 7.058986 3.737001 4.277027 4.902858 4.770880 5.370693 5.744368 4.055457 2.409910 5.825563 5.140984 6.001798 0.000000 3.883238 4.403840 5.052952 2.176187 1.109081 2.793607 2.177658 3.375848 2.825431 2.691179 3.466166 3.575504 3.501445 3.969767 5.271661 0.000000 2.610019 3.752959 5.995656 2.189208 1.108348 3.467930 2.179514 3.970681 3.495447 2.737500 2.720522 4.508570 3.982072 4.821377 3.847108 1.774751 0.000000 4.506877 4.543935 7.108117 3.511774 2.170200 3.920904 1.107491 3.492863 2.176101 4.665511 4.039133 5.099215 5.685831 5.972807 5.499458 2.489355 2.512323 0.000000 3.349369 2.971846 6.822958 2.860734 2.179346 3.355411 1.108474 2.843014 2.175398 4.241153 2.743449 4.690465 5.353181 5.636306 4.117331 3.096008 2.496051 1.766623 0.000000 5.405392 3.866040 4.891286 3.515394 3.964343 2.167003 3.494143 1.108169 2.179514 4.705357 4.068557 2.633199 4.922843 4.111283 6.374041 4.196748 5.016578 4.331743 3.850381 0.000000 4.092094 2.289317 5.465501 2.861392 3.412832 2.140684 2.852811 1.117477 2.189891 4.264242 2.765655 3.172699 4.852530 4.471385 4.836117 4.092420 4.245827 3.862153 2.711738 1.768560 0.000000 5.411987 4.736947 5.696107 3.433350 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85932 0.94682 0.88459 1.12016 1.11461 1.20925 0.30790 0.29440 0.40141 1.13244 0.85919 0.97369 0.83545 1.16134 1.17456 1.07868 0.37562 0.38967 0.20198 1.13244 0.85922 0.97386 0.83664 1.08410 1.21560 1.10454 0.20575 0.40856 0.38116 1.17424 0.81376 0.72021 0.64508 0.87464 0.88354 0.87630 0.02383 -0.02366 -0.00272 1.17430 0.81413 0.72346 0.65411 0.90340 0.88489 0.86974 0.17335 0.13144 0.14319 1.17444 0.81378 0.75828 0.36091 0.93594 0.84685 0.77976 -0.19067 -0.08018 0.01046 1.17426 0.81422 0.72164 0.63640 0.88907 0.87582 0.90492 0.14131 0.09973 0.16043 1.17420 0.81414 0.71727 0.71202 0.92391 0.87913 0.89534 0.24850 0.13172 0.15032 1.17428 0.81426 0.72414 0.61609 0.89231 0.88890 0.88223 0.13434 0.14689 0.12080 1.17443 0.81390 0.75826 0.48975 0.94808 0.84127 0.80470 -0.00197 0.12925 0.19699 1.17456 0.81382 0.80086 0.24921 0.81739 0.78753 0.86350 0.09579 0.11639 0.07451 1.17435 0.81387 0.74851 0.60900 0.93713 0.87277 0.82856 0.18401 0.24709 0.25107 1.17440 0.81395 0.75411 0.56683 0.93713 0.86514 0.81955 0.07869 0.19875 0.18946 1.17452 0.81388 0.79308 0.32864 0.87220 0.85912 0.79126 0.06050 0.06043 0.08662 1.17433 0.81430 0.75399 0.66698 0.82434 0.89170 0.93266 0.12476 0.16022 0.16312 0.51052 0.25326 0.51170 0.25220 0.51340 0.26855 0.51425 0.27417 0.51322 0.25734 0.50141 0.22861 0.51338 0.27519 0.51472 0.26745 0.51279 0.22415 0.51318 0.21723 0.51235 0.23170 0.51371 0.24640 0.51476 0.25052 0.51283 0.24101 -5.6247 -0.4490 -1.8489 5.9378 -100.7358 -78.0353 -89.6355 -7.6136 0.4437 -1.2125 -11.2669 11.4336 -0.1667 -7.6136 0.4437 -1.2125 -94.5877 24.4432 -4.3218 -10.1387 6.3312 -2.9588 14.4782 2.9916 5.2545 -9.0445 -2279.6779 -1297.9556 -530.3622 -113.1134 -9.1634 -22.7938 8.4415 40.9504 6.8148 -492.0741 -415.0043 -289.7857 -2.0763 -4.1777 8.6693 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 0 192.12659999999994 AuxInfo=1/0/N:15,9,7,8,13,5,10,12,6,14,11,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OO1O1CCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s6;s10;s3s12s13;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321779 0.000000 6.195334 5.620604 0.000000 2.423687 2.514223 4.252075 0.000000 2.882835 3.587711 5.359881 1.582231 0.000000 3.756595 2.873699 3.661276 1.528194 2.521266 0.000000 3.589164 3.753985 6.337722 2.591245 1.545022 2.941313 0.000000 4.368676 3.129712 4.939621 2.581422 2.989217 1.514120 2.560292 0.000000 4.623957 4.029835 5.922682 3.029757 2.554492 2.529228 1.545495 1.556928 0.000000 2.839298 3.462577 3.642748 1.520826 2.526995 2.555880 3.909971 3.930690 4.413050 0.000000 1.396232 1.248475 5.279518 1.555995 2.552513 2.530526 3.099891 3.127766 3.714196 2.463577 0.000000 4.770975 3.839833 2.412082 2.525266 3.601481 1.367903 4.203746 2.527675 3.615411 2.863400 3.586072 0.000000 4.103004 4.294214 2.411084 2.537110 3.619475 2.898120 4.929933 4.408908 5.104946 1.361749 3.545783 2.518273 0.000000 4.986441 4.501791 1.275844 2.976315 4.126991 2.506763 5.128142 3.908184 4.844907 2.487386 4.058502 1.478386 1.484979 0.000000 1.484845 2.727146 7.356479 3.803522 4.281888 4.967720 4.711376 5.394892 5.721542 4.191875 2.438258 5.971334 5.352669 6.203784 0.000000 3.850394 4.514327 5.052797 2.182459 1.107113 2.779304 2.184841 3.367902 2.821022 2.708942 3.492440 3.541844 3.506264 3.930649 5.297420 0.000000 2.497932 3.906072 6.042620 2.200028 1.103906 3.473082 2.199198 3.995578 3.519250 2.741788 2.742467 4.513377 3.998257 4.815072 3.835698 1.788303 0.000000 4.338280 4.798881 7.163530 3.542553 2.173955 3.944943 1.106743 3.520966 2.189038 4.696333 4.088166 5.124003 5.723765 5.985857 5.410617 2.503723 2.528033 0.000000 3.162122 3.245751 6.903632 2.876476 2.186125 3.360542 1.109138 2.856997 2.183878 4.260139 2.782334 4.717677 5.392310 5.659672 4.010082 3.100874 2.517249 1.777066 0.000000 5.418936 3.967748 4.922657 3.518691 3.974228 2.158288 3.516993 1.104580 2.199408 4.710010 4.122135 2.629884 4.927348 4.107185 6.409107 4.162017 5.025664 4.359247 3.872301 0.000000 4.084559 2.465422 5.579441 2.882007 3.428518 2.149738 2.855888 1.107480 2.183921 4.296581 2.832514 3.224492 4.908131 4.527687 4.850456 4.075425 4.263562 3.865679 2.707156 1.783115 0.000000 5.344168 4.915713 5.721872 3.453322 2.840211 2.839167 2.179370 2.188631 1.108205 4.609105 4.470843 3.614781 5.117414 4.757878 6.571125 2.656896 3.848254 2.489695 3.093491 2.491135 3.092968 0.000000 5.329247 4.562366 6.886783 4.023715 3.514150 3.478482 2.190979 2.188876 1.106146 5.463485 4.451032 4.533346 6.175474 5.849742 6.249950 3.840205 4.363434 2.548352 2.493339 2.551811 2.475920 1.782581 0.000000 2.562295 3.883023 4.552971 2.224685 2.814670 3.538282 4.275268 4.792928 5.084018 1.096878 2.760869 3.959164 2.147307 3.493030 3.840361 3.072552 2.577157 4.925585 4.520670 5.665777 5.056169 5.321828 6.100803 0.000000 5.756793 4.545024 2.637219 3.530315 4.477858 2.146242 4.831371 2.762038 3.918978 3.958017 4.493383 1.096856 3.494882 2.191946 6.892829 4.352436 5.465201 5.712374 5.361191 2.398026 3.488974 3.812063 4.677451 5.054198 0.000000 4.769903 5.194288 2.643329 3.541474 4.502394 3.992530 5.903694 5.503431 6.158877 2.150966 4.429090 3.497864 1.096118 2.204488 5.933143 4.305465 4.715015 6.628568 6.367548 5.993209 5.992902 6.113067 7.240856 2.508907 4.376973 0.000000 2.133182 2.714793 7.929930 4.177318 4.513382 5.156130 4.570902 5.268917 5.520583 4.885930 2.736506 6.283764 6.066093 6.746840 1.102644 5.600406 4.171715 5.238178 3.675840 6.263029 4.569488 6.477866 5.864057 4.678364 7.110169 6.762787 0.000000 2.059505 3.791683 8.029844 4.480278 4.728460 5.794222 5.255305 6.282453 6.440675 4.665194 3.315815 6.783216 5.862738 6.886047 1.098634 5.682303 4.047067 5.793260 4.598942 7.332797 5.817578 7.228578 6.985063 4.070612 7.759697 6.312360 1.817132 0.000000 2.131356 2.708888 7.166074 4.140117 4.947695 5.159002 5.462866 5.700520 6.287713 4.350658 2.722641 5.989240 5.317802 6.113567 1.102578 5.913715 4.626916 6.272196 4.805457 6.625390 5.105580 7.133183 6.844526 4.079136 6.874893 5.824240 1.797891 1.817380 0.000000 0.8148127 0.5185712 0.3986746 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6618 LenP2D= 22741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.85D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.120414227273 -690.217221828353 -0.096807601080 -690.278965702114 -0.061743873761 -689.838337099399 0.440628602715 -690.397277372569 -0.558940273170 -690.428201727532 -0.030924354963 -690.431782243580 -0.003580516049 -690.432018409412 -0.000236165831 -690.432043405790 -0.000024996379 -690.432047141977 -0.000003736187 -690.432148570183 -0.000101428206 -690.432148900106 -0.000000329923 -690.432148751312 0.000000148794 -690.432148956831 -0.000000205519 -690.432148975304 -0.000000018473 -690.432148975901 -0.000000000597 -690.432148975927 -0.000000000026 -690.432148975953 -0.000000000026 -690.432148976 18 6.878899484569e+02 -3.665475008286e+03 1.260128067842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21293294e+00 -1.76662583e-01 -7.27420607e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 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 0.003940959 0.002684075 -0.017534005 -0.012037189 -0.015630473 0.064753544 0.085269180 0.013629552 0.013489309 0.013326354 -0.000606845 0.004257870 -0.007155264 -0.000922368 -0.013073425 -0.020793059 -0.002641746 0.000347655 -0.007051391 -0.004650005 -0.003267425 -0.000483804 -0.004127093 0.016082528 -0.004485369 -0.010260998 -0.000042822 -0.025860246 -0.001155687 -0.005230634 0.010921416 0.011008259 -0.051441108 0.022895069 0.004990572 0.001038015 0.025865129 0.002073166 0.004106741 -0.077946563 -0.009629626 -0.014040578 -0.002882716 0.004853001 -0.003831684 0.000804758 0.000008818 0.002323148 0.001520259 0.000537933 0.001523222 0.000670320 0.000554065 -0.000518004 0.000584103 0.000450376 0.001134323 0.001856761 0.001919851 -0.002681846 0.001812353 -0.002168087 -0.006203894 0.000601270 0.001390558 -0.001150719 -0.000277877 0.000343042 0.000376833 0.000585160 0.001212644 -0.001255184 -0.000005905 -0.003628025 0.002426174 0.000404029 0.002929016 -0.002464312 -0.005761971 -0.000566763 0.003595713 -0.005048491 0.004116162 0.002215885 -0.001267274 0.003286628 0.005064678 0.085269180 0.017078923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.444830208852 -690.444909959192 -0.000079750339 -690.444908128532 0.000001830659 -690.444910618914 -0.000002490382 -690.445103561640 -0.000192942726 -690.445103268056 0.000000293585 -690.445103731010 -0.000000462954 -690.445103997815 -0.000000266806 -690.445104036525 -0.000000038710 -690.445104039042 -0.000000002517 -690.445104039242 -0.000000000200 -690.445104039310 -0.000000000068 -690.445104039324 -0.000000000014 -690.445104039 13 6.870813640851e+02 -3.638165785444e+03 1.246976684967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 -18.825765 -18.779746 -18.738703 -10.047770 -9.977309 -9.965454 -9.957900 -9.937398 -9.932143 -9.920287 -9.916546 -9.909907 -9.908060 -9.907724 -9.905905 -1.027946 -0.949797 -0.928672 -0.804754 -0.739815 -0.721209 -0.691857 -0.667290 -0.650860 -0.585277 -0.561176 -0.549590 -0.535550 -0.503106 -0.473929 -0.456687 -0.441225 -0.431821 -0.420972 -0.416355 -0.404179 -0.399471 -0.392395 -0.379897 -0.372803 -0.366749 -0.350523 -0.341906 -0.338831 -0.331939 -0.325933 -0.320351 -0.304726 -0.293577 -0.285401 -0.275289 -0.255162 -0.239698 -0.229619 -0.189840 -0.100158 -0.067506 -0.038231 0.024105 0.056589 0.073021 0.084548 0.100193 0.104173 0.108150 0.112473 0.118036 0.127674 0.134559 0.139668 0.148579 0.153896 0.156519 0.159442 0.171322 0.174518 0.181212 0.185735 0.189611 0.200400 0.203798 0.213357 0.223231 0.232576 0.235750 0.249302 0.252509 0.257953 0.265864 0.280167 0.283960 0.298297 0.301878 0.311393 0.322366 0.327277 0.336711 0.345883 0.359023 0.367538 0.370033 0.384685 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1.335219 1.632923 1.386865 1.510110 1.411578 1.252213 1.222488 1.266237 1.306000 1.423239 1.474344 1.675972 1.645708 1.486461 1.498925 1.911784 1.191190 1.430170 1.471542 2.231863 1.802912 1.698522 1.768842 2.364435 1.894460 2.123577 1.617452 1.982312 1.867951 1.345675 1.153821 1.178964 1.245998 1.145567 1.171057 1.352066 1.529960 1.377913 1.530383 1.452000 1.220314 1.166621 1.263817 1.303587 1.414114 1.669722 1.383641 1.470829 1.416018 1.379684 1.412932 1.361682 1.489812 1.468532 1.827543 1.651993 1.427141 1.486148 1.637296 1.548952 1.662167 1.641649 1.818203 1.762171 1.424250 1.583537 1.968291 2.086181 1.662080 1.626014 2.047236 2.202729 2.397575 1.793396 2.056908 2.239322 2.507249 1.806856 2.441621 2.212126 2.408656 2.228643 2.148526 2.136450 1.911377 2.147583 2.531523 2.026478 2.555203 2.219228 1.732786 2.101629 2.388720 2.350742 2.420010 2.556877 2.565385 2.523713 2.472682 2.468910 2.724026 2.599407 2.844846 2.945917 2.861623 2.775921 2.755822 2.968299 3.008846 2.996491 3.035173 3.023661 2.607945 2.693259 2.688319 2.986273 2.720004 2.621378 2.663322 2.694508 2.798709 2.725515 3.038565 2.860346 2.764738 3.106471 2.827740 2.999767 3.134446 5.080321 5.204269 5.437002 57.408998 57.400094 57.392082 57.414694 57.395308 57.402381 57.404744 57.390844 57.369534 57.406156 57.409819 57.392273 105.848131 105.839630 105.842517 6.870813640851D+02 PT1868.300S 2018-03-25T16:27:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O 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 -0.270803 -0.182625 -0.201863 0.014766 -0.472014 0.590432 -0.417816 -0.646562 -0.394249 -0.154670 0.206441 -0.666371 -0.398007 0.159760 -0.506405 0.236223 0.236104 0.218046 0.211578 0.229441 0.269986 0.211427 0.217831 0.263055 0.269581 0.255948 0.239889 0.234723 0.246155 0.00000 -9.96545 -9.95790 -9.93740 -9.93214 -9.92029 -9.91655 -9.90991 -9.90806 -9.90772 -9.90591 -1.02795 -0.94980 -0.92867 -0.80475 -0.73981 -0.72121 -0.69186 -0.66729 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1.03924 1.04874 1.06806 1.08199 1.10223 1.11401 1.12853 1.15440 1.17543 1.18644 1.24986 1.25612 1.27544 1.33526 1.40644 1.42855 1.47117 1.68221 1.71167 1.73179 22.32690 22.45258 22.49107 22.51430 22.53763 22.56470 22.61427 22.64879 22.65987 22.69124 22.71552 22.75921 41.49876 41.54414 41.57105 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 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 -18.82577 -18.77975 -18.73870 -10.04777 -9.97731 -9.96545 -9.95790 -9.93740 -9.93214 -9.92029 -9.91655 -9.90991 -9.90806 -9.90772 -9.90591 -1.02795 -0.94980 -0.92867 -0.80475 -0.73981 -0.72121 -0.69186 -0.66729 -0.65086 -0.58528 -0.56118 -0.54959 -0.53555 -0.50311 -0.47393 -0.45669 -0.44122 -0.43182 -0.42097 -0.41636 -0.40418 -0.39947 -0.39239 -0.37990 -0.37280 -0.36675 -0.35052 -0.34191 -0.33883 -0.33194 -0.32593 -0.32035 -0.30473 -0.29358 -0.28540 -0.27529 -0.25516 -0.23970 -0.22962 -0.18984 -0.10016 -0.06751 -0.03823 0.02410 0.05659 0.07302 0.08455 0.10019 0.10417 0.10815 0.11247 0.11804 0.12767 0.13456 0.13967 0.14858 0.15390 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13240 0.85928 0.94962 0.90027 1.09095 1.13561 1.18964 0.28792 0.33629 0.39520 1.13254 0.85912 0.97754 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0.04475 0.05748 0.09556 1.17437 0.81432 0.75204 0.67679 0.82381 0.88457 0.92004 0.13392 0.16137 0.16285 0.51129 0.25969 0.51215 0.24750 0.51308 0.26946 0.51369 0.27906 0.51406 0.25801 0.50699 0.23172 0.51314 0.27643 0.51452 0.26757 0.51194 0.22732 0.51051 0.22507 0.50960 0.23442 0.50981 0.24686 0.51272 0.25093 0.50925 0.24187 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 O O O 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 -0.277174 -0.207360 -0.245530 0.026558 -0.455855 0.552685 -0.408323 -0.628580 -0.392012 -0.192140 0.210231 -0.618897 -0.362815 0.181948 -0.504080 0.229016 0.240350 0.217464 0.207249 0.227933 0.261288 0.210429 0.217905 0.260741 0.264422 0.255985 0.243326 0.236359 0.248880 0.00000 -2.46243062e+00 -2.12982007e-01 -7.93739693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2589 -0.5413 -2.0175 6.5982 -101.7734 -77.2563 -90.6825 -7.1861 -0.3330 -2.4239 -11.8693 12.6478 -0.7784 -7.1861 -0.3330 -2.4239 -120.7274 23.8868 -7.3364 -11.6873 11.0927 1.4002 12.1927 0.2307 4.0730 -9.0396 -2442.8457 -1272.0741 -548.2784 -105.8013 -13.2036 -8.0862 3.7560 42.2048 -2.5342 -493.0704 -431.0218 -290.3801 -2.3966 -3.7093 17.1182 0 -690.445104 5.956E-9 4.692E-5 -8.8245606,9.4033162,-0.5787556,-5.3426783,-0.2475735,-1.8021302 C01 [X(C12H14O3)] -2.4624306 -0.212982 -0.7937397 @ -0.000127900 0.000118295 -0.000079837 -0.000004943 -0.000040682 0.000199570 -0.000009848 0.000017081 -0.000008717 -0.000060290 -0.000113149 -0.000110503 0.000054744 0.000083941 0.000079973 0.000026746 0.000017891 0.000017313 -0.000056870 -0.000046528 -0.000009745 -0.000015525 -0.000024258 0.000043310 0.000006760 -0.000022913 0.000013449 0.000023569 0.000054021 -0.000014760 0.000084461 -0.000069787 -0.000094321 -0.000011666 0.000017411 -0.000004805 -0.000045937 0.000010335 -0.000020637 0.000087443 0.000063026 0.000034932 0.000043454 -0.000066937 -0.000044133 0.000008313 -0.000005102 -0.000002492 -0.000009977 -0.000017884 -0.000013500 0.000026236 -0.000005997 0.000003047 0.000024990 -0.000006184 0.000006644 0.000025227 0.000019817 -0.000006867 -0.000013119 0.000006968 -0.000008517 0.000018682 0.000008685 0.000001570 0.000022718 0.000002175 0.000010212 -0.000009967 -0.000005077 -0.000011392 0.000002524 0.000002082 0.000010882 -0.000005222 0.000020831 -0.000010180 -0.000031050 -0.000014982 0.000014743 -0.000029349 -0.000008482 -0.000004260 -0.000024204 0.000005401 0.000009022 192.12659999999994 AuxInfo=1/0/N:15,9,7,8,13,5,10,12,6,14,11,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OO1O1CCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s6;s10;s3s12s13;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000278226 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,9,7,8,13,5,10,12,6,14,11,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OO1O1CCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s6;s10;s3s12s13;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25176.inp" -scrdir="/scratch/" chk=000278226-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278226 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000458 0.000109 0.034991 0.013354 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.249295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.6626311161 178 416 178 55 55 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 29 29 29 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 0 192.12659999999994 AuxInfo=1/0/N:15,9,7,8,13,5,10,12,6,14,11,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OO1O1CCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s6;s10;s3s12s13;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321778 0.000000 6.195334 5.620604 0.000000 2.423686 2.514224 4.252075 0.000000 2.882835 3.587711 5.359881 1.582231 0.000000 3.756594 2.873699 3.661276 1.528194 2.521266 0.000000 3.589164 3.753985 6.337723 2.591245 1.545022 2.941313 0.000000 4.368676 3.129712 4.939621 2.581422 2.989218 1.514120 2.560293 0.000000 4.623956 4.029835 5.922682 3.029757 2.554493 2.529228 1.545495 1.556929 0.000000 2.839298 3.462577 3.642748 1.520826 2.526995 2.555880 3.909972 3.930690 4.413051 0.000000 1.396232 1.248475 5.279518 1.555995 2.552514 2.530525 3.099891 3.127765 3.714196 2.463578 0.000000 4.770974 3.839833 2.412083 2.525265 3.601481 1.367903 4.203746 2.527674 3.615411 2.863399 3.586071 0.000000 4.103003 4.294214 2.411084 2.537109 3.619474 2.898119 4.929933 4.408907 5.104946 1.361748 3.545783 2.518273 0.000000 4.986441 4.501792 1.275844 2.976315 4.126991 2.506763 5.128142 3.908183 4.844908 2.487386 4.058503 1.478386 1.484979 0.000000 1.484845 2.727146 7.356479 3.803523 4.281888 4.967720 4.711376 5.394891 5.721542 4.191875 2.438258 5.971334 5.352669 6.203785 0.000000 3.850395 4.514327 5.052797 2.182459 1.107113 2.779303 2.184841 3.367902 2.821022 2.708943 3.492440 3.541843 3.506263 3.930649 5.297421 0.000000 2.497931 3.906072 6.042620 2.200028 1.103906 3.473083 2.199199 3.995578 3.519251 2.741789 2.742467 4.513377 3.998256 4.815072 3.835698 1.788304 0.000000 4.338280 4.798881 7.163530 3.542554 2.173956 3.944943 1.106743 3.520967 2.189039 4.696334 4.088166 5.124003 5.723765 5.985857 5.410617 2.503724 2.528033 0.000000 3.162122 3.245751 6.903633 2.876477 2.186126 3.360543 1.109139 2.856997 2.183878 4.260140 2.782334 4.717677 5.392310 5.659673 4.010082 3.100875 2.517250 1.777066 0.000000 5.418935 3.967748 4.922657 3.518691 3.974229 2.158289 3.516994 1.104580 2.199408 4.710010 4.122135 2.629883 4.927347 4.107185 6.409107 4.162016 5.025664 4.359247 3.872302 0.000000 4.084558 2.465422 5.579442 2.882008 3.428518 2.149739 2.855888 1.107480 2.183921 4.296581 2.832513 3.224492 4.908131 4.527687 4.850455 4.075425 4.263562 3.865679 2.707155 1.783115 0.000000 5.344168 4.915714 5.721872 3.453322 2.840211 2.839167 2.179371 2.188632 1.108206 4.609105 4.470843 3.614780 5.117413 4.757877 6.571125 2.656896 3.848254 2.489695 3.093491 2.491136 3.092969 0.000000 5.329247 4.562366 6.886784 4.023716 3.514151 3.478483 2.190979 2.188877 1.106147 5.463486 4.451032 4.533346 6.175474 5.849742 6.249950 3.840206 4.363435 2.548353 2.493339 2.551811 2.475920 1.782582 0.000000 2.562296 3.883023 4.552971 2.224685 2.814669 3.538282 4.275268 4.792928 5.084018 1.096878 2.760870 3.959164 2.147307 3.493030 3.840362 3.072552 2.577156 4.925585 4.520670 5.665776 5.056169 5.321828 6.100804 0.000000 5.756793 4.545024 2.637220 3.530315 4.477859 2.146242 4.831371 2.762037 3.918977 3.958017 4.493383 1.096856 3.494882 2.191946 6.892829 4.352435 5.465202 5.712375 5.361192 2.398025 3.488975 3.812063 4.677451 5.054198 0.000000 4.769903 5.194288 2.643329 3.541474 4.502393 3.992529 5.903694 5.503431 6.158877 2.150966 4.429091 3.497864 1.096119 2.204488 5.933144 4.305465 4.715015 6.628568 6.367548 5.993209 5.992902 6.113066 7.240856 2.508907 4.376974 0.000000 2.133182 2.714793 7.929930 4.177318 4.513382 5.156130 4.570902 5.268917 5.520583 4.885931 2.736507 6.283763 6.066094 6.746840 1.102644 5.600406 4.171715 5.238179 3.675840 6.263029 4.569488 6.477867 5.864057 4.678364 7.110170 6.762787 0.000000 2.059506 3.791683 8.029844 4.480278 4.728460 5.794222 5.255305 6.282453 6.440675 4.665194 3.315815 6.783216 5.862738 6.886048 1.098634 5.682303 4.047066 5.793260 4.598942 7.332797 5.817578 7.228578 6.985063 4.070612 7.759697 6.312361 1.817132 0.000000 2.131356 2.708888 7.166074 4.140117 4.947695 5.159002 5.462866 5.700520 6.287713 4.350658 2.722641 5.989240 5.317802 6.113567 1.102578 5.913716 4.626916 6.272197 4.805458 6.625390 5.105580 7.133184 6.844526 4.079136 6.874893 5.824241 1.797891 1.817380 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,9,7,8,13,5,10,12,6,14,11,4,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:29OO1O1CCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s6;s10;s3s12s13;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8148127 0.5185712 0.3986746 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= 7021 NPrTT= 35868 LenC2= 6618 LenP2D= 22741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.85D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.132199973395 -690.085948524548 0.046251448847 -688.554543107710 1.531405416838 -690.261549647870 -1.707006540161 -690.431176651169 -0.169627003298 -690.441459020531 -0.010282369362 -690.444496276475 -0.003037255944 -690.444897812971 -0.000401536496 -690.444913984396 -0.000016171425 -690.444957293557 -0.000043309161 -690.445058088386 -0.000100794829 -690.445162909905 -0.000104821519 -690.445180675070 -0.000017765165 -690.445185454228 -0.000004779158 -690.445184818495 0.000000635733 -690.445185808855 -0.000000990360 -690.445185799107 0.000000009748 -690.445185894439 -0.000000095332 -690.445185897835 -0.000000003395 -690.445185898411 -0.000000000576 -690.445185898450 -0.000000000039 -690.445185898463 -0.000000000013 -690.445185898 22 6.870810200698e+02 -3.638165398691e+03 1.246976561606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 4.62D+02 1.64D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 2.58D+02 2.16D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 1.29D+00 8.83D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.12D-03 3.84D-03. 54 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.35D-07 3.80D-05. 5 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.20D-11 2.38D-07. 1 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 2.07D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 408 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.918 -12.849 127.737 -8.578 -8.678 104.052 378.098 -49.280 201.801 -30.950 -20.009 199.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1617.500S 2018-03-25T16:34:11.000+02:00 -18.82577 -18.77974 -18.73870 -10.04776 -9.97731 -9.96545 -9.95791 -9.93741 -9.93215 -9.92028 -9.91656 -9.90990 -9.90806 -9.90774 -9.90592 -1.02794 -0.94980 -0.92867 -0.80477 -0.73983 -0.72121 -0.69186 -0.66729 -0.65086 -0.58528 -0.56118 -0.54959 -0.53555 -0.50311 -0.47393 -0.45670 -0.44123 -0.43183 -0.42097 -0.41636 -0.40418 -0.39947 -0.39239 -0.37989 -0.37280 -0.36675 -0.35053 -0.34190 -0.33883 -0.33194 -0.32593 -0.32035 -0.30473 -0.29358 -0.28540 -0.27529 -0.25517 -0.23970 -0.22962 -0.18984 -0.10016 -0.06751 -0.03824 0.02410 0.05659 0.07301 0.08453 0.10020 0.10417 0.10815 0.11248 0.11804 0.12769 0.13455 0.13967 0.14857 0.15388 0.15651 0.15944 0.17132 0.17452 0.18121 0.18574 0.18960 0.20041 0.20382 0.21335 0.22323 0.23258 0.23574 0.24929 0.25251 0.25796 0.26587 0.28017 0.28396 0.29829 0.30185 0.31139 0.32237 0.32726 0.33672 0.34585 0.35901 0.36751 0.37003 0.38470 0.40055 0.41282 0.42581 0.43059 0.45002 0.45640 0.46643 0.47273 0.47966 0.49585 0.49809 0.50612 0.50939 0.53336 0.54237 0.56414 0.58190 0.60665 0.61918 0.64259 0.64948 0.68579 0.70475 0.71310 0.74343 0.76050 0.77333 0.78914 0.81372 0.82467 0.84664 0.85529 0.87189 0.89358 0.90737 0.93816 0.98353 0.98683 0.99385 1.01111 1.03577 1.03924 1.04875 1.06810 1.08197 1.10225 1.11400 1.12853 1.15439 1.17542 1.18646 1.24985 1.25611 1.27547 1.33526 1.40646 1.42855 1.47118 1.68222 1.71166 1.73180 22.32690 22.45258 22.49107 22.51430 22.53762 22.56469 22.61427 22.64879 22.65986 22.69123 22.71552 22.75920 41.49876 41.54414 41.57105 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 O O O 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 -0.277133 -0.207380 -0.245556 0.026411 -0.456001 0.552492 -0.408007 -0.628518 -0.392088 -0.192136 0.210436 -0.619010 -0.362890 0.182044 -0.504079 0.229070 0.240367 0.217427 0.207151 0.227938 0.261324 0.210447 0.217907 0.260761 0.264424 0.256025 0.243328 0.236356 0.248893 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 O O O C C C C C C C C C C C C -0.277133 -0.207380 -0.245556 0.026411 0.013436 0.552492 0.016571 -0.139256 0.036266 0.068624 0.210436 -0.354586 -0.106865 0.182044 0.224497 0.00000 -2.38887868e+00 5.04597057e-01 8.81265495e-01 1.74917619e+02 -1.28487056e+01 1.27736562e+02 -8.57759373e+00 -8.67818628e+00 1.04052097e+02 -15.6344 -0.0004 0.0004 0.0006 6.6994 11.8510 44.5263 50.2793 91.5810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4947 50.2248 91.5124 114.3641 136.2989 152.6972 191.4238 203.4079 223.3432 267.4223 305.8061 315.1653 359.9000 395.6953 407.5688 433.3896 466.5892 491.5838 540.6253 559.8092 646.6930 663.9765 685.2838 708.5833 742.8656 803.7973 821.5845 845.2143 876.3436 883.7363 894.6990 921.2316 931.1320 956.2406 981.9038 1000.5363 1029.6715 1074.8185 1090.2494 1104.6907 1108.5517 1114.4371 1138.5660 1148.8358 1161.6528 1166.6751 1221.2535 1243.2358 1268.9409 1289.0785 1312.4953 1314.4611 1337.7720 1348.2311 1365.2053 1371.1891 1422.0564 1452.8513 1459.6949 1461.1246 1463.8268 1471.3343 1474.5074 1557.7571 1609.7339 1636.5052 1663.5911 2975.5838 2982.8346 2990.9132 2998.9264 3008.0688 3037.8236 3047.3209 3060.2262 3072.6519 3112.0254 3126.3925 3134.8254 3153.5782 3157.0901 5.9914 6.8800 2.9131 1.1622 3.1497 3.0677 5.0872 3.9297 4.1079 3.0729 3.1229 3.1794 3.4252 4.0294 3.1931 4.3985 2.9410 3.4066 3.8721 3.8245 3.2447 3.0207 4.5887 5.6739 5.0474 1.8249 1.5550 2.3812 3.1645 2.5952 1.8361 2.1632 2.1259 2.3963 2.8186 1.3085 3.4008 2.4014 2.0928 2.4574 1.8180 1.2707 2.0834 1.4194 1.3459 1.8478 1.4242 1.3412 1.4644 1.8114 1.4189 1.3651 1.3934 1.5630 2.1540 2.1028 1.1699 1.0497 1.0855 1.0879 1.0531 1.0872 1.0971 8.8488 8.5205 9.9779 7.4633 1.0629 1.0622 1.0615 1.0624 1.0293 1.0966 1.1005 1.1022 1.1026 1.1048 1.0856 1.0921 1.1052 1.0993 0.0070 0.0102 0.0144 0.0090 0.0345 0.0421 0.1098 0.0958 0.1207 0.1295 0.1721 0.1861 0.2614 0.3717 0.3125 0.4868 0.3772 0.4850 0.6668 0.7062 0.7995 0.7846 1.2696 1.6785 1.6411 0.6947 0.6184 1.0023 1.4319 1.1942 0.8659 1.0816 1.0859 1.2910 1.6011 0.7718 2.1244 1.6345 1.4656 1.7669 1.3163 0.9298 1.5912 1.1038 1.0701 1.4819 1.2515 1.2213 1.3893 1.7735 1.4401 1.3897 1.4692 1.6739 2.3653 2.3294 1.3939 1.3054 1.3627 1.3684 1.3295 1.3867 1.4054 12.6512 13.0084 15.7443 12.1695 5.5450 5.5684 5.5947 5.6297 5.4875 5.9623 6.0208 6.0818 6.1332 6.3040 6.2518 6.3234 6.4758 6.4556 0.3595 1.4788 1.0296 0.1453 1.2156 3.1785 3.9127 2.5449 2.2359 8.5180 10.1801 4.8538 3.0775 4.7794 2.1503 1.8461 1.7617 3.5232 2.0975 10.6426 0.3280 17.4649 2.1257 0.7402 10.1711 5.2193 15.7031 12.9868 6.0044 7.5904 20.9049 7.2654 1.9013 13.2862 30.0030 2.5037 22.7302 76.0246 6.7421 111.7653 127.3223 0.8765 5.6023 14.7565 24.1362 53.5992 4.2122 0.9631 27.6797 5.1242 5.4480 9.2164 1.4661 1.0112 7.6605 24.8055 15.4015 13.6993 6.7516 8.8595 14.7516 23.4448 11.2528 169.0873 13.9994 151.2337 139.0441 30.2002 35.4147 10.9660 14.4885 33.2245 48.1074 48.5346 21.8892 24.4139 20.8745 1.8754 8.7715 13.1318 11.2565 8 8 8 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 0.16 -0.24 -0.03 -0.19 0.30 0.06 -0.06 -0.12 -0.04 -0.01 0.04 0.01 -0.05 0.07 -0.03 0.01 0.01 0.01 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