Gaussian 09 GINC-KIMIK2029 CBGUSER 000102667 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,9,10,5,6,7,3,4,8,2,1/E:(2,3)/CRV:1.3,6.3/rA:27OCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s7;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24318.inp" -scrdir="/scratch/" chk=000102667.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102667 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 8 27 3 4 9 10 5 6 12 5 7 13 14 15 8 16 17 8 11 18 19 20 21 22 23 24 25 26 1.4294 0.9726 1.5609 1.5622 1.5156 1.522 1.5594 1.5404 1.0951 1.5656 1.4988 1.0951 1.0946 1.095 1.5441 1.0974 1.0958 1.509 1.3389 1.0959 1.0925 1.0966 1.0964 1.0964 1.0926 1.0965 1.085 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 4 4 9 2 2 2 5 5 6 2 2 2 5 5 7 3 3 3 4 4 14 3 3 3 8 8 16 4 4 8 1 1 1 6 6 7 2 2 2 19 19 20 2 2 2 22 22 23 7 7 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 27 4 9 10 9 10 10 5 6 12 6 12 12 5 7 13 7 13 13 4 14 15 14 15 15 8 16 17 16 17 17 8 11 11 6 7 18 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 26 107.6715 84.958 117.4725 114.1664 117.1815 114.039 107.8828 85.0411 112.4302 115.1979 114.6295 115.1556 111.9366 84.7882 110.9818 116.1467 113.121 114.3447 114.1805 84.8932 116.5526 116.1546 116.3194 116.6241 105.8543 111.4431 108.7549 109.8352 109.7015 110.7353 106.2157 115.8063 119.7949 124.22 108.0514 108.9549 106.9704 111.7341 109.1396 111.8077 115.0798 110.7116 110.667 106.1811 106.4798 107.3135 110.6424 114.9789 110.6069 106.4258 107.3928 106.4077 120.8603 121.6767 117.463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 27 27 27 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 7 7 7 13 13 13 2 2 5 5 13 13 3 3 3 16 16 16 17 17 17 4 4 4 11 11 11 4 4 8 8 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 6 7 18 5 6 12 5 6 12 5 6 12 5 7 13 5 7 13 5 7 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 14 15 4 14 15 4 14 15 8 16 17 8 16 17 8 16 17 3 14 15 3 14 15 3 14 15 8 11 8 11 8 11 1 7 18 1 7 18 1 7 18 1 6 18 1 6 18 25 26 25 26 -177.4735 60.9434 -60.0863 -33.2197 81.4091 -148.7331 -151.3187 -36.69 93.1679 80.8994 -164.4718 -34.614 33.084 -79.7042 147.6881 151.463 38.6749 -93.9328 -81.1621 166.0498 33.4421 51.0487 171.4395 -69.7007 -47.9061 72.4847 -168.6556 -178.2122 -57.8214 61.0384 -167.8384 -47.2509 73.2857 -72.406 48.1815 168.718 59.6229 -179.7896 -59.253 33.1402 -83.7943 150.357 -79.2892 163.7763 37.9276 148.6952 31.7607 -94.088 -60.6486 178.2963 62.4477 34.3064 -86.7488 157.4026 167.8385 46.7834 -69.0653 -33.1249 84.0366 -149.8843 77.4858 -165.3527 -39.2736 -149.5109 -32.3494 93.7297 60.7344 -114.6101 -32.5883 152.0673 -165.6708 18.9848 -96.2136 23.6347 147.8062 24.2872 144.1355 -91.6929 141.2056 -98.946 25.2255 94.6012 -24.7145 -147.376 -90.2854 150.399 27.7374 177.5529 -2.4543 2.6227 -177.3844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4746 LenP2D= 17083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.48D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00473 0.00490 0.00562 0.01000 0.01611 0.02041 0.02504 0.02835 0.02890 0.02929 0.03032 0.03191 0.03636 0.03809 0.04063 0.04442 0.04876 0.05058 0.05416 0.05452 0.05709 0.05743 0.05911 0.06070 0.06587 0.07017 0.07380 0.07609 0.08356 0.08923 0.09444 0.09968 0.10718 0.13231 0.15391 0.15520 0.15996 0.16000 0.16000 0.16004 0.16058 0.16222 0.16394 0.16470 0.18933 0.21111 0.21757 0.23454 0.24336 0.25562 0.27610 0.28368 0.30053 0.30584 0.31271 0.32711 0.33988 0.34064 0.34070 0.34085 0.34114 0.34195 0.34216 0.34233 0.34263 0.34395 0.34572 0.35004 0.35251 0.35493 0.35868 0.39359 0.52792 0.58170 RFO step: Lambda=-3.12009171D-07. 1 2 0.00068369 0.00000067 0.00000073 0.00000050 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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.82646 1.87589 2.99886 3.03118 2.90761 2.91981 2.96804 2.92290 2.08680 2.97958 2.85825 2.08546 2.08117 2.07913 2.93721 2.08874 2.08926 2.90429 2.56882 2.09802 2.08450 2.09189 2.09254 2.09154 2.08547 2.09213 2.07526 2.07159 1.87883 1.48276 2.07908 1.95922 2.06633 1.94815 1.89968 1.53554 1.94144 2.03850 1.90042 2.06640 1.94523 1.52144 1.89881 2.04372 1.90622 2.08076 1.96536 1.50832 1.97276 2.03241 1.96067 2.03977 1.92086 1.95398 1.92298 1.92177 1.86475 1.92312 1.87484 2.00176 2.17336 2.10807 1.83993 1.91253 1.88564 1.97535 1.93419 1.91298 1.97449 1.92695 1.92750 1.86941 1.88413 1.87778 1.93040 1.96900 1.92282 1.88133 1.87861 1.87854 2.12364 2.12525 2.03425 2.95109 0.81996 -1.26337 -0.47342 1.43768 -2.58556 -2.56466 -0.65355 1.60639 1.46944 -2.90264 -0.64270 0.47174 -1.43676 2.59376 2.57501 0.66651 -1.58615 -1.48237 2.89231 0.63965 0.90613 3.00079 -1.20785 -0.85249 1.24217 -2.96647 -3.10102 -1.00635 1.06819 -2.90428 -0.79561 1.30412 -1.27345 0.83523 2.93496 1.03929 -3.13522 -1.03549 0.48131 -1.48709 2.54670 -1.46957 2.84522 0.59582 2.56850 0.60010 -1.64930 -1.01549 -3.08804 1.13027 0.64841 -1.42414 2.79417 2.95945 0.88690 -1.17797 -0.47605 1.50418 -2.53453 1.42509 -2.87786 -0.63339 -2.56458 -0.58435 1.66013 1.06100 -2.08300 -0.57328 2.56590 -2.92671 0.21248 -1.73050 0.35958 2.51674 0.37620 2.46628 -1.65975 2.40769 -1.78542 0.37174 1.64770 -0.40029 -2.56906 -1.49159 2.74361 0.57484 3.07784 -0.05425 -0.06629 3.08480 -0.00015 0.00004 0.00007 -0.00004 0.00006 -0.00001 0.00002 0.00002 -0.00001 0.00007 0.00013 0.00000 0.00005 -0.00004 0.00005 0.00003 0.00003 0.00001 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00005 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00006 -0.00001 -0.00004 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00023 -0.00006 0.00009 -0.00016 0.00013 -0.00014 0.00001 -0.00007 0.00008 0.00014 0.00000 0.00005 0.00002 0.00013 -0.00004 0.00002 0.00001 -0.00004 0.00009 0.00007 0.00009 0.00004 0.00007 0.00005 0.00007 0.00003 0.00005 0.00000 0.00016 0.00007 -0.00011 0.00016 -0.00019 0.00022 -0.00009 -0.00015 -0.00005 -0.00007 0.00006 -0.00009 0.00021 -0.00010 0.00017 -0.00002 -0.00001 -0.00026 0.00018 0.00000 0.00011 0.00014 0.00014 0.00012 -0.00039 0.00012 0.00004 -0.00011 0.00009 -0.00009 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0.00032 -0.00012 0.00010 0.00002 0.00001 0.00004 -0.00011 0.00014 0.00035 -0.00004 0.00011 -0.00018 0.00021 0.00005 0.00007 -0.00003 0.00001 0.00005 -0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00006 0.00007 0.00016 -0.00009 0.00003 -0.00010 -0.00023 0.00019 0.00015 0.00011 -0.00025 0.00000 0.00005 0.00008 0.00001 0.00021 -0.00042 0.00017 0.00026 0.00008 -0.00023 -0.00007 -0.00035 0.00014 -0.00041 0.00040 0.00020 0.00020 0.00036 0.00009 -0.00016 -0.00039 -0.00012 0.00007 -0.00010 0.00003 0.00019 0.00042 -0.00008 -0.00010 -0.00024 -0.00016 -0.00019 -0.00027 0.00003 0.00009 0.00026 0.00011 0.00015 -0.00011 0.00005 -0.00003 -0.00007 -0.00001 0.00016 -0.00027 0.00012 -0.00243 -0.00266 -0.00266 0.00014 0.00021 -0.00002 0.00045 0.00052 0.00029 0.00031 0.00038 0.00015 -0.00017 -0.00048 0.00008 -0.00023 -0.00055 0.00002 -0.00003 -0.00035 0.00022 0.00045 0.00025 0.00023 0.00070 0.00050 0.00048 0.00048 0.00028 0.00026 0.00014 0.00014 0.00009 0.00007 0.00007 0.00003 0.00005 0.00005 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-0.00044 -0.00008 -0.00009 -0.00018 0.00014 -0.00002 0.00012 0.00004 0.00013 0.00007 0.00003 -0.00010 -0.00006 -0.00007 0.00023 -0.00039 0.00017 -0.00287 -0.00303 -0.00327 -0.00004 0.00003 0.00000 0.00047 0.00054 0.00051 0.00040 0.00047 0.00044 0.00000 -0.00029 -0.00011 -0.00020 -0.00048 -0.00030 -0.00008 -0.00037 -0.00019 0.00041 0.00020 0.00022 0.00077 0.00056 0.00058 0.00048 0.00027 0.00029 -0.00003 -0.00003 -0.00005 0.00015 0.00016 0.00013 -0.00002 -0.00001 -0.00004 -0.00005 0.00031 0.00056 0.00028 0.00064 0.00089 -0.00015 0.00021 0.00046 0.00016 -0.00022 -0.00025 0.00005 -0.00033 -0.00037 0.00033 -0.00006 -0.00009 -0.00007 -0.00039 -0.00045 -0.00028 -0.00060 -0.00067 -0.00026 -0.00059 -0.00065 0.00032 0.00082 0.00020 0.00071 0.00026 0.00077 -0.00077 0.00001 -0.00065 -0.00014 0.00064 -0.00002 -0.00061 0.00017 -0.00049 0.00051 -0.00005 0.00079 0.00003 -0.00054 0.00031 0.00067 -0.00011 0.00121 0.00042 2.82600 1.87593 2.99927 3.03090 2.90784 2.91969 2.96806 2.92286 2.08677 2.97985 2.85859 2.08548 2.08130 2.07908 2.93738 2.08882 2.08935 2.90421 2.56893 2.09814 2.08458 2.09197 2.09258 2.09159 2.08556 2.09215 2.07526 2.07166 1.87915 1.48275 2.07900 1.95928 2.06592 1.94856 1.89974 1.53550 1.94113 2.03844 1.90053 2.06639 1.94546 1.52155 1.89855 2.04388 1.90647 2.08058 1.96531 1.50825 1.97252 2.03269 1.96040 2.04029 1.92067 1.95429 1.92338 1.92175 1.86469 1.92263 1.87468 2.00186 2.17294 2.10838 1.84018 1.91316 1.88559 1.97506 1.93375 1.91290 1.97440 1.92677 1.92764 1.86939 1.88425 1.87782 1.93053 1.96907 1.92284 1.88123 1.87855 1.87848 2.12387 2.12486 2.03442 2.94822 0.81693 -1.26663 -0.47347 1.43771 -2.58557 -2.56419 -0.65301 1.60689 1.46984 -2.90217 -0.64226 0.47174 -1.43705 2.59365 2.57482 0.66603 -1.58645 -1.48245 2.89194 0.63946 0.90654 3.00100 -1.20763 -0.85173 1.24273 -2.96590 -3.10054 -1.00608 1.06848 -2.90431 -0.79563 1.30407 -1.27329 0.83539 2.93509 1.03927 -3.13524 -1.03553 0.48126 -1.48678 2.54725 -1.46929 2.84586 0.59671 2.56835 0.60031 -1.64884 -1.01532 -3.08826 1.13001 0.64846 -1.42448 2.79380 2.95978 0.88684 -1.17806 -0.47612 1.50379 -2.53498 1.42481 -2.87847 -0.63406 -2.56485 -0.58494 1.65947 1.06131 -2.08218 -0.57309 2.56661 -2.92644 0.21325 -1.73128 0.35959 2.51609 0.37606 2.46692 -1.65976 2.40707 -1.78525 0.37125 1.64821 -0.40034 -2.56826 -1.49156 2.74307 0.57515 3.07851 -0.05436 -0.06509 3.08522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000027 0.002960 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.387429e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 8 27 3 4 9 10 5 6 12 5 7 13 14 15 8 16 17 8 11 18 19 20 21 22 23 24 25 26 1.4957 0.9927 1.5869 1.604 1.5386 1.5451 1.5706 1.5467 1.1043 1.5767 1.5125 1.1036 1.1013 1.1002 1.5543 1.1053 1.1056 1.5369 1.3594 1.1102 1.1031 1.107 1.1073 1.1068 1.1036 1.1071 1.0982 1.0962 -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 = 0.0001|-DE/DX = 0.0001|-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 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 8 3 3 3 4 4 9 2 2 2 5 5 6 2 2 2 5 5 7 3 3 3 4 4 14 3 3 3 8 8 16 4 4 8 1 1 1 6 6 7 2 2 2 19 19 20 2 2 2 22 22 23 7 7 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 27 4 9 10 9 10 10 5 6 12 6 12 12 5 7 13 7 13 13 4 14 15 14 15 15 8 16 17 16 17 17 8 11 11 6 7 18 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 26 107.6492 84.956 119.1226 112.2551 118.3922 111.6206 108.8436 87.9797 111.2363 116.7975 108.886 118.3957 111.4535 87.1723 108.7937 117.0968 109.2186 119.2188 112.6071 86.4203 113.031 116.4484 112.3382 116.8703 110.0574 111.9546 110.1789 110.1095 106.8422 110.1865 107.4203 114.6923 124.5243 120.7833 105.42 109.5799 108.039 113.1791 110.8209 109.6056 113.1297 110.4063 110.4376 107.1091 107.9527 107.5887 110.6037 112.8154 110.1693 107.7925 107.6364 107.6325 121.6758 121.768 116.5541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 27 27 27 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 7 7 7 13 13 13 2 2 5 5 13 13 3 3 3 16 16 16 17 17 17 4 4 4 11 11 11 4 4 8 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 6 7 18 5 6 12 5 6 12 5 6 12 5 7 13 5 7 13 5 7 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 14 15 4 14 15 4 14 15 8 16 17 8 16 17 8 16 17 3 14 15 3 14 15 3 14 15 8 11 8 11 8 11 1 7 18 1 7 18 1 7 18 1 6 18 1 6 18 25 26 25 169.0851 46.9803 -72.3856 -27.1251 82.373 -148.1419 -146.944 -37.4459 92.0392 84.193 -166.309 -36.8239 27.0289 -82.3205 148.6115 147.5375 38.1881 -90.8799 -84.9333 165.7173 36.6493 51.9173 171.9328 -69.2049 -48.8444 71.1712 -169.9665 -177.6753 -57.6598 61.2025 -166.403 -45.5849 74.7208 -72.9631 47.855 168.1608 59.5469 -179.635 -59.3292 27.5768 -85.2038 145.915 -84.2002 163.0192 34.138 147.1641 34.3834 -94.4978 -58.1832 -176.9317 64.7597 37.1512 -81.5973 160.0941 169.5642 50.8158 -67.4929 -27.2758 86.1831 -145.218 81.6518 -164.8893 -36.2904 -146.9397 -33.4807 95.1182 60.7907 -119.3471 -32.8468 147.0153 -167.6879 12.1742 -99.1504 20.6023 144.1983 21.5548 141.3075 -95.0965 137.9503 -102.297 21.299 94.4061 -22.9349 -147.1961 -85.4617 157.1973 32.9361 176.3474 -3.1083 -3.7984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,9,10,5,6,7,3,4,8,2,1/E:(2,3)/CRV:1.3,6.3/rA:27OCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s7;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121419 0.000000 3.290618 1.560911 0.000000 3.291763 1.562164 2.109075 0.000000 3.165437 2.108850 1.559359 1.565639 0.000000 2.407355 2.577659 1.540444 2.798699 2.608969 0.000000 2.392003 2.522577 2.728773 1.498770 2.557417 2.527309 0.000000 1.429388 3.067137 2.548817 2.548082 2.880654 1.544132 1.509048 0.000000 4.707984 1.515612 2.629879 2.626892 3.521930 2.979146 2.936118 3.367036 0.000000 5.480113 1.522034 2.588098 2.587290 2.803328 3.930502 3.880493 4.551456 2.455683 0.000000 3.240534 3.508025 4.022804 2.456280 3.755222 3.751691 1.338924 2.518430 3.577165 4.728347 0.000000 4.121007 2.256405 1.095149 3.100193 2.254505 2.198362 3.823291 3.503248 3.220319 2.769338 5.113085 0.000000 4.113306 2.268778 3.099423 1.095105 2.250341 3.893331 2.188646 3.500848 3.233820 2.778314 2.641731 3.987373 0.000000 4.187926 2.590423 2.270659 2.273582 1.094637 3.576642 3.527964 3.974463 4.104327 2.656679 4.615638 2.571397 2.562453 0.000000 2.599479 3.110949 2.266241 2.277433 1.094974 2.821254 2.786472 2.837639 4.409961 3.897100 3.939256 2.894017 2.893027 1.747024 0.000000 2.431086 3.514672 2.159671 3.656285 3.064218 1.097359 3.390379 2.175090 4.026954 4.723443 4.613764 2.442761 4.731825 3.943121 2.973815 0.000000 3.272424 2.838585 2.172359 3.449038 3.511972 1.095755 3.109086 2.187035 2.696057 4.149297 4.155305 2.595177 4.511680 4.407302 3.878239 1.753981 0.000000 2.039267 3.788883 3.424082 3.430206 3.950310 2.166802 2.169558 1.095911 3.668315 5.310425 2.718687 4.305761 4.317321 5.039162 3.927008 2.714913 2.335164 0.000000 4.208294 2.212359 2.908201 2.883638 3.845943 2.667576 2.604384 2.785529 1.092548 3.453407 3.129187 3.632577 3.611612 4.640216 4.535963 3.724486 2.237350 2.806923 0.000000 5.444476 2.162224 3.558417 2.995702 4.158607 3.989056 3.352417 4.117585 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13231 0.85947 0.94443 0.90659 1.07321 1.15126 1.23708 0.28938 0.40041 0.42611 1.17435 0.81396 0.72796 0.46098 0.86057 0.85883 0.86218 -0.10405 -0.01989 -0.03514 1.17434 0.81406 0.72304 0.59534 0.87586 0.88947 0.84860 0.11221 0.17828 0.01805 1.17430 0.81393 0.72305 0.66439 0.86878 0.88661 0.88162 0.05717 0.21313 0.15710 1.17428 0.81414 0.72331 0.65678 0.94225 0.84615 0.87366 0.31138 0.11354 0.10246 1.17424 0.81414 0.72461 0.64494 0.87537 0.90061 0.90711 0.08688 0.17263 0.18473 1.17443 0.81390 0.76519 0.29499 0.85500 0.93083 0.79361 -0.11487 -0.21190 0.02051 1.17436 0.81400 0.73818 0.63856 0.83951 0.87651 0.86672 0.13800 0.15009 0.07621 1.17420 0.81420 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AuxInfo=1/0/N:11,9,10,5,6,7,3,4,8,2,1/E:(2,3)/CRV:1.3,6.3/rA:27OCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s7;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.179178 0.000000 3.346204 1.586928 0.000000 3.361644 1.604032 2.154914 0.000000 3.090965 2.193044 1.570617 1.576724 0.000000 2.426776 2.586283 1.546730 2.836314 2.536116 0.000000 2.477865 2.534531 2.784539 1.512520 2.518694 2.580376 0.000000 1.495698 3.053202 2.570188 2.567464 2.796647 1.554302 1.536883 0.000000 4.783467 1.538640 2.694887 2.699527 3.606548 3.032327 2.967269 3.367658 0.000000 5.544172 1.545096 2.600562 2.605111 2.921475 3.949080 3.895982 4.554660 2.508073 0.000000 3.250097 3.614627 4.123880 2.542863 3.757574 3.817381 1.359363 2.519590 3.709500 4.851900 0.000000 4.169392 2.306060 1.104288 3.158831 2.309961 2.204822 3.888046 3.529643 3.301801 2.808655 5.225564 0.000000 4.194461 2.324526 3.159969 1.103580 2.324379 3.938976 2.188358 3.523852 3.300656 2.815149 2.718518 4.066603 0.000000 4.111680 2.656833 2.243470 2.240290 1.101306 3.502400 3.478880 3.896636 4.189432 2.769477 4.618648 2.594168 2.598054 0.000000 2.428763 3.176821 2.283999 2.294491 1.100229 2.699250 2.712558 2.693264 4.454647 4.021508 3.859778 2.958125 2.980906 1.804025 0.000000 2.350292 3.548687 2.189424 3.670178 2.961447 1.105316 3.405321 2.152466 4.109197 4.772182 4.612439 2.494601 4.753924 3.843795 2.793130 0.000000 3.289837 2.866079 2.188741 3.521914 3.481073 1.105591 3.186330 2.196397 2.770458 4.194450 4.267137 2.597998 4.591309 4.375919 3.783821 1.782064 0.000000 2.120884 3.756795 3.454909 3.443313 3.881167 2.207985 2.177080 1.110227 3.627714 5.301025 2.682193 4.343784 4.322115 4.975274 3.794926 2.745954 2.361793 0.000000 4.249526 2.217558 2.957547 2.935052 3.867680 2.709264 2.614472 2.757844 1.103070 3.498186 3.225818 3.697740 3.655101 4.668150 4.500175 3.782337 2.314710 2.734470 0.000000 5.525637 2.186453 3.622144 3.056860 4.250526 4.047944 3.371851 4.122148 1.106981 2.732336 3.779313 4.256220 3.305361 4.719844 5.135688 5.142617 3.835929 4.318295 1.777817 0.000000 5.491556 2.187109 3.042091 3.629996 4.246809 3.399132 3.969526 4.096728 1.107322 2.762350 4.778267 3.299382 4.268844 4.728300 5.122804 4.366111 2.873269 4.292892 1.787710 1.786726 0.000000 6.183676 2.194516 3.552121 2.961472 3.676424 4.771486 4.200318 5.129421 2.752619 1.106796 4.891519 3.890857 2.803652 3.510244 4.751560 5.683323 4.966267 5.789047 3.770898 2.510480 3.117076 0.000000 5.631857 2.219821 2.779639 2.792316 2.659467 4.285180 4.249618 4.899119 3.495503 1.103585 5.263504 2.857513 2.883930 2.107592 3.707814 4.934686 4.744141 5.793778 4.390327 3.764323 3.784421 1.785881 0.000000 6.184730 2.189205 2.970291 3.560407 3.686809 4.257824 4.714080 5.135781 2.744315 1.107109 5.718625 2.816760 3.897231 3.526956 4.759888 5.017886 4.285729 5.797410 3.781955 3.064370 2.533956 1.786948 1.784314 0.000000 3.351316 4.477417 4.838069 3.543044 4.615862 4.203034 2.149807 2.750775 4.349676 5.814574 1.098181 5.921081 3.812974 5.558322 4.569536 4.898226 4.530357 2.501517 3.630061 4.458152 5.347222 5.883196 6.278431 6.606079 0.000000 4.200427 3.959636 4.735811 2.811955 4.186541 4.707245 2.149121 3.533313 4.091362 4.932451 1.096239 5.819370 2.537505 4.858592 4.395789 5.544506 5.164465 3.764512 3.820313 3.884903 5.195492 4.746707 5.306005 5.882582 1.866575 0.000000 0.992679 4.683009 4.093349 3.603775 3.591893 3.287431 2.542938 2.030478 5.241845 6.030857 2.912292 5.004036 4.236185 4.566254 2.896751 3.334800 4.098873 2.446722 4.666611 5.834396 6.069444 6.537465 6.110067 6.779996 2.880920 3.791547 0.000000 1.7115632 0.9778961 0.8621760 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= 140 140 140 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4743 LenP2D= 17017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.56D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.902355289090 -464.976881983289 -0.074526694199 -465.169956763897 -0.193074780608 -465.177058643631 -0.007101879734 -465.183433668588 -0.006375024957 -465.184187056648 -0.000753388060 -465.184207067737 -0.000020011090 -465.184210425233 -0.000003357496 -465.184363482615 -0.000153057382 -465.184364201207 -0.000000718592 -465.184364172127 0.000000029080 -465.184364241515 -0.000000069387 -465.184364243141 -0.000000001626 -465.184364243808 -0.000000000668 -465.184364243820 -0.000000000012 -465.184364243822 -0.000000000002 -465.184364244 16 4.634416861964e+02 -2.431130769282e+03 8.282138192126e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62974172e-01 4.55065477e-01 2.20567050e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012723961 -0.030524194 -0.015861714 0.001563385 0.007581494 0.022508289 -0.020181896 -0.014621772 -0.004020679 -0.014632738 -0.002395186 -0.026944853 0.036877256 -0.009874089 -0.001511526 -0.003992747 -0.003260686 -0.011956375 -0.020128803 -0.001028323 -0.002444738 -0.010922011 0.002030474 0.015290288 -0.003444071 0.005689510 0.009235724 -0.006755561 -0.000147123 -0.004207379 0.012121787 0.009492798 0.002685906 -0.002167385 -0.006390901 0.005016524 0.001772303 0.009353958 -0.000522430 -0.007291252 0.003096847 0.003397875 0.007168718 -0.000999284 -0.000432557 0.006704082 -0.002730921 -0.001615363 -0.002352143 0.002420124 0.004839512 0.000520803 0.009065458 0.009641834 0.007540467 0.000097380 0.000521852 -0.003097386 0.006549014 -0.000850664 -0.005602765 -0.003356586 0.004398098 -0.002193977 0.006856398 0.000231918 0.001902512 -0.003897838 -0.005926021 -0.003543732 -0.002505266 0.005541516 0.006458452 0.005421315 0.005779165 -0.001224780 0.005151611 -0.005269905 0.012177523 0.008925790 -0.007524297 0.036877256 0.009722728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.199670062922 -465.199708170429 -0.000038107507 -465.199707198891 0.000000971539 -465.199708716541 -0.000001517651 -465.199762715180 -0.000053998639 -465.199763220771 -0.000000505590 -465.199763108914 0.000000111856 -465.199763275500 -0.000000166586 -465.199763283085 -0.000000007585 -465.199763283246 -0.000000000161 -465.199763283257 -0.000000000011 -465.199763283250 0.000000000007 -465.199763283 12 4.627484058176e+02 -2.414558495051e+03 8.203668899948e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.752889 -9.949781 -9.911739 -9.909676 -9.901276 -9.896040 -9.890694 -9.888473 -9.881858 -9.880349 -9.876949 -0.916740 -0.793408 -0.707359 -0.678833 -0.658492 -0.610279 -0.591489 -0.547703 -0.528373 -0.497132 -0.454171 -0.441880 -0.422773 -0.395145 -0.394110 -0.381367 -0.367171 -0.358615 -0.344688 -0.338974 -0.328530 -0.322977 -0.318694 -0.308389 -0.282553 -0.279131 -0.265267 -0.251888 -0.240625 -0.215515 -0.208614 -0.032878 0.058583 0.083197 0.089359 0.093982 0.104341 0.110328 0.118444 0.123612 0.130778 0.135729 0.139686 0.145623 0.152633 0.160567 0.162676 0.181409 0.184739 0.195982 0.197965 0.204122 0.212559 0.218471 0.228508 0.239918 0.249919 0.261174 0.276575 0.286151 0.287765 0.308407 0.309508 0.320080 0.331923 0.351350 0.357286 0.359220 0.380733 0.392790 0.404142 0.412421 0.427244 0.434181 0.446737 0.454640 0.476325 0.489308 0.494700 0.509761 0.523412 0.550563 0.567572 0.578205 0.602661 0.625316 0.645377 0.655615 0.661116 0.713957 0.753607 0.795970 0.824930 0.884882 0.896321 0.927654 0.961274 0.967230 0.977053 1.015540 1.030108 1.045039 1.065807 1.081270 1.112443 1.143603 1.147594 1.159806 1.170811 1.185016 1.197101 1.232279 1.247204 1.295662 1.310396 1.323536 1.364831 1.429976 1.502177 1.751023 22.401047 22.538334 22.579313 22.619542 22.647210 22.664848 22.690209 22.692281 22.711068 22.731643 41.516873 29.118458 15.959959 15.955313 15.959995 15.956907 15.958395 15.955303 15.956582 15.956716 15.956237 15.956015 2.498984 1.340914 1.566985 1.438281 1.399843 1.363165 1.534695 1.424434 1.330605 1.382532 1.445619 1.038331 1.280823 1.076188 1.141415 1.032060 1.110250 1.228685 1.114243 1.319515 1.210111 1.190848 1.218246 1.160289 1.437459 1.544660 1.482246 1.460805 1.449003 1.411212 2.051875 1.513019 1.452660 1.053575 1.283461 1.241943 1.171979 1.137890 1.087321 1.321319 1.242547 1.450156 1.179969 1.187165 1.317950 1.344482 1.093123 1.104767 1.027540 1.334386 1.049215 1.190584 1.508384 1.286253 1.284430 1.318007 1.679817 1.296393 1.586126 1.463601 1.392744 1.534859 1.611413 1.467294 1.431027 1.450052 1.916008 1.731639 2.061890 1.879319 2.179745 1.998279 2.075566 2.173572 2.418325 1.863601 1.724561 1.917208 2.390687 2.464845 2.058024 2.033910 1.877928 2.073515 2.435761 1.917503 1.727966 1.970819 2.225674 2.133135 2.114597 2.626679 2.642526 3.008520 3.100993 2.999182 3.063970 3.061294 2.941839 2.930947 2.924120 2.856727 3.022915 2.800642 2.793249 2.612344 2.789171 2.689550 2.650710 2.862054 2.701706 2.772331 2.745822 2.775770 2.960737 2.812238 2.884532 3.147972 2.978507 4.833902 57.411190 57.411410 57.407526 57.402512 57.403706 57.399178 57.390673 57.392134 57.385219 57.381989 105.848652 4.627484058176D+02 PT953.500S 2017-07-26T17:42:27.000+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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.420229 0.400256 -0.229254 -0.440087 -0.557952 -0.485267 0.678315 -0.312149 -0.805219 -0.786317 -0.833712 0.242589 0.249461 0.222797 0.265656 0.241018 0.218761 0.216429 0.238788 0.215298 0.214120 0.215834 0.233949 0.218172 0.223153 0.235798 0.339791 0.00000 -9.89604 -9.89069 -9.88847 -9.88186 -9.88035 -9.87695 -0.91674 -0.79341 -0.70736 -0.67883 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22.66485 22.69021 22.69228 22.71107 22.73164 41.51687 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 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 -18.75289 -9.94978 -9.91174 -9.90968 -9.90128 -9.89604 -9.89069 -9.88847 -9.88186 -9.88035 -9.87695 -0.91674 -0.79341 -0.70736 -0.67883 -0.65849 -0.61028 -0.59149 -0.54770 -0.52837 -0.49713 -0.45417 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13241 0.85940 0.94911 0.92309 1.10076 1.11964 1.19893 0.34612 0.40330 0.41742 1.17445 0.81398 0.72671 0.48836 0.84740 0.84380 0.84701 -0.08634 -0.00557 -0.02251 1.17439 0.81407 0.72341 0.60511 0.86714 0.88055 0.84331 0.10128 0.18519 0.02967 1.17436 0.81395 0.72182 0.68030 0.85675 0.88186 0.86845 0.05724 0.20379 0.16483 1.17432 0.81414 0.72437 0.65237 0.94026 0.83372 0.87170 0.32801 0.10678 0.10097 1.17427 0.81416 0.72354 0.64781 0.87396 0.88967 0.90451 0.08818 0.16286 0.18748 1.17449 0.81393 0.76273 0.32790 0.85205 0.91009 0.78716 -0.11028 -0.18741 0.02778 1.17447 0.81398 0.73678 0.65826 0.81303 0.86561 0.85430 0.13040 0.13167 0.10007 1.17424 0.81424 0.72348 0.72171 0.92288 0.90551 0.88426 0.24479 0.21740 0.17057 1.17425 0.81424 0.72417 0.71653 0.87256 0.91865 0.91550 0.15540 0.24349 0.23201 1.17439 0.81421 0.74357 0.67511 0.87734 0.91633 0.83690 0.30268 0.16388 0.31217 0.51992 0.24152 0.51845 0.23897 0.51614 0.26379 0.51241 0.21511 0.50882 0.24978 0.51523 0.27485 0.51786 0.27164 0.51412 0.25080 0.50937 0.27652 0.50981 0.27835 0.51048 0.27795 0.51388 0.25798 0.51004 0.27630 0.51296 0.26468 0.51263 0.25857 0.48796 0.17558 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.450191 0.372713 -0.224138 -0.423347 -0.546638 -0.466450 0.641559 -0.278559 -0.779080 -0.766808 -0.816575 0.238565 0.242577 0.220066 0.272483 0.241394 0.209916 0.210499 0.235084 0.214115 0.211838 0.211567 0.228143 0.213656 0.222358 0.228798 0.336456 0.00000 -2.96623780e-01 4.96337414e-01 1.01821519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7539 1.2616 0.2588 1.4923 -67.0650 -69.5323 -67.3873 5.0087 0.4542 -1.3914 0.9298 -1.5374 0.6076 5.0087 0.4542 -1.3914 22.4619 -0.4564 -4.5835 -2.1289 12.7328 -3.8564 5.1835 -3.5364 -3.6875 1.5086 -1135.4423 -587.2891 -418.6436 37.1834 -20.2006 -0.2599 -18.4681 9.9790 -4.1668 -306.0124 -255.5691 -171.3670 3.4925 6.6503 -0.6441 0 -465.1997633 4.971E-9 6.287E-5 0.6912973,-1.1430382,0.4517409,3.7238475,0.3376811,-1.0344457 C01 [X(C10H16O1)] -0.2966238 0.4963374 0.1018215 @ -0.000087772 0.000055457 0.000178692 -0.000029393 0.000090315 -0.000074410 -0.000021158 -0.000154816 -0.000025486 -0.000176848 -0.000011294 -0.000052966 0.000186036 -0.000044042 -0.000002552 -0.000118871 0.000002318 -0.000080925 0.000054557 0.000008175 0.000130111 0.000189478 -0.000057760 -0.000194093 0.000017244 0.000006676 0.000097066 0.000031716 -0.000013765 0.000037078 0.000015631 0.000052017 0.000076163 0.000011232 0.000011605 -0.000003896 0.000022609 0.000007417 -0.000008328 -0.000062266 0.000007893 -0.000008861 -0.000040478 -0.000003549 -0.000002210 0.000053781 -0.000003442 0.000025023 0.000027578 0.000029017 0.000038640 -0.000006663 0.000020253 0.000052610 0.000024753 0.000003115 -0.000016887 -0.000022517 0.000009511 -0.000029833 -0.000016914 -0.000015866 -0.000004469 -0.000020675 -0.000006295 -0.000011671 0.000006128 -0.000026102 -0.000031360 -0.000007075 -0.000016402 -0.000001929 0.000002562 0.000011375 -0.000019078 -0.000048334 0.000007934 -0.000026411 0.000015660 0.000030256 -0.000040019 136.1064 AuxInfo=1/0/N:11,9,10,5,6,7,3,4,8,2,1/E:(2,3)/CRV:1.3,6.3/rA:27OCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s7;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000102667 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,9,10,5,6,7,3,4,8,2,1/E:(2,3)/CRV:1.3,6.3/rA:27OCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s7;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26752.inp" -scrdir="/scratch/" chk=000102667-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 000102667 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000259 0.000091 0.015535 0.003240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.613596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.2434146787 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:11,9,10,5,6,7,3,4,8,2,1/E:(2,3)/CRV:1.3,6.3/rA:27OCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s7;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.179177 0.000000 3.346203 1.586928 0.000000 3.361644 1.604032 2.154914 0.000000 3.090964 2.193044 1.570618 1.576725 0.000000 2.426775 2.586284 1.546730 2.836314 2.536116 0.000000 2.477864 2.534531 2.784539 1.512520 2.518694 2.580376 0.000000 1.495698 3.053202 2.570188 2.567464 2.796647 1.554302 1.536882 0.000000 4.783467 1.538640 2.694887 2.699527 3.606549 3.032328 2.967269 3.367658 0.000000 5.544173 1.545097 2.600564 2.605111 2.921476 3.949080 3.895982 4.554660 2.508074 0.000000 3.250097 3.614628 4.123880 2.542863 3.757574 3.817381 1.359363 2.519589 3.709500 4.851900 0.000000 4.169392 2.306060 1.104288 3.158832 2.309962 2.204822 3.888046 3.529643 3.301801 2.808655 5.225565 0.000000 4.194461 2.324527 3.159970 1.103580 2.324379 3.938976 2.188358 3.523851 3.300657 2.815149 2.718518 4.066603 0.000000 4.111680 2.656833 2.243470 2.240290 1.101306 3.502399 3.478880 3.896635 4.189432 2.769478 4.618648 2.594168 2.598054 0.000000 2.428763 3.176821 2.283999 2.294492 1.100229 2.699250 2.712558 2.693264 4.454647 4.021508 3.859778 2.958126 2.980906 1.804024 0.000000 2.350292 3.548687 2.189423 3.670178 2.961447 1.105316 3.405321 2.152467 4.109197 4.772183 4.612439 2.494601 4.753924 3.843794 2.793130 0.000000 3.289836 2.866079 2.188741 3.521914 3.481073 1.105591 3.186330 2.196397 2.770459 4.194451 4.267137 2.597998 4.591310 4.375919 3.783821 1.782064 0.000000 2.120884 3.756794 3.454909 3.443312 3.881167 2.207985 2.177080 1.110227 3.627714 5.301026 2.682193 4.343784 4.322115 4.975274 3.794926 2.745954 2.361792 0.000000 4.249525 2.217559 2.957547 2.935052 3.867680 2.709264 2.614472 2.757843 1.103070 3.498187 3.225818 3.697740 3.655101 4.668150 4.500175 3.782337 2.314710 2.734470 0.000000 5.525636 2.186453 3.622144 3.056859 4.250526 4.047944 3.371850 4.122148 1.106980 2.732336 3.779313 4.256219 3.305362 4.719844 5.135688 5.142617 3.835929 4.318294 1.777817 0.000000 5.491556 2.187108 3.042091 3.629995 4.246810 3.399132 3.969525 4.096728 1.107321 2.762351 4.778266 3.299382 4.268844 4.728300 5.122804 4.366111 2.873269 4.292891 1.787710 1.786725 0.000000 6.183676 2.194517 3.552122 2.961472 3.676425 4.771486 4.200318 5.129422 2.752620 1.106795 4.891520 3.890857 2.803653 3.510244 4.751561 5.683323 4.966268 5.789047 3.770899 2.510481 3.117076 0.000000 5.631856 2.219821 2.779639 2.792315 2.659467 4.285180 4.249617 4.899119 3.495503 1.103585 5.263504 2.857512 2.883930 2.107592 3.707814 4.934686 4.744141 5.793778 4.390328 3.764323 3.784422 1.785881 0.000000 6.184730 2.189204 2.970292 3.560407 3.686809 4.257825 4.714080 5.135781 2.744315 1.107109 5.718625 2.816760 3.897231 3.526956 4.759888 5.017886 4.285729 5.797410 3.781956 3.064369 2.533956 1.786948 1.784315 0.000000 3.351316 4.477417 4.838069 3.543044 4.615861 4.203033 2.149807 2.750774 4.349676 5.814574 1.098181 5.921081 3.812974 5.558322 4.569536 4.898226 4.530357 2.501517 3.630061 4.458152 5.347222 5.883197 6.278431 6.606079 0.000000 4.200426 3.959636 4.735811 2.811955 4.186541 4.707245 2.149121 3.533312 4.091362 4.932451 1.096239 5.819370 2.537505 4.858592 4.395789 5.544506 5.164464 3.764512 3.820313 3.884903 5.195491 4.746707 5.306005 5.882582 1.866575 0.000000 0.992680 4.683009 4.093349 3.603775 3.591893 3.287430 2.542938 2.030478 5.241845 6.030858 2.912291 5.004036 4.236184 4.566254 2.896751 3.334800 4.098873 2.446722 4.666611 5.834395 6.069444 6.537466 6.110067 6.779996 2.880920 3.791546 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:11,9,10,5,6,7,3,4,8,2,1/E:(2,3)/CRV:1.3,6.3/rA:27OCCCCCC3CCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s3;s4;s1s6s7;s2;s2;s7;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7115630 0.9778961 0.8621759 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= 4851 NPrTT= 24150 LenC2= 4743 LenP2D= 17017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.56D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.936728294739 -465.006000541319 -0.069272246580 -465.184913693814 -0.178913152494 -465.191835906864 -0.006922213050 -465.198992508748 -0.007156601884 -465.199677422779 -0.000684914031 -465.199708181571 -0.000030758792 -465.199712185289 -0.000004003717 -465.199787894928 -0.000075709639 -465.199788508460 -0.000000613532 -465.199788486707 0.000000021752 -465.199788549137 -0.000000062430 -465.199788550091 -0.000000000954 -465.199788550289 -0.000000000197 -465.199788550288 0.000000000001 -465.199788550284 0.000000000004 -465.199788550 16 4.627482394020e+02 -2.414558318738e+03 8.203668761069e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016676. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.45D+02 5.76D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 2.38D+01 9.84D-01. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 2.66D-02 1.94D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 4.11D-06 1.78D-04. 39 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 4.96D-10 2.31D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 4.56D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 366 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.351 7.932 111.186 -0.649 -1.549 91.521 174.403 17.262 202.128 -3.184 -3.632 150.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.900S 2017-07-26T17:47:24.000+02:00 -18.75289 -9.94978 -9.91174 -9.90968 -9.90128 -9.89604 -9.89069 -9.88848 -9.88186 -9.88035 -9.87695 -0.91674 -0.79341 -0.70736 -0.67883 -0.65849 -0.61028 -0.59149 -0.54770 -0.52837 -0.49713 -0.45417 -0.44188 -0.42278 -0.39515 -0.39411 -0.38137 -0.36717 -0.35862 -0.34469 -0.33897 -0.32853 -0.32298 -0.31869 -0.30839 -0.28255 -0.27913 -0.26527 -0.25189 -0.24062 -0.21551 -0.20861 -0.03288 0.05858 0.08320 0.08936 0.09398 0.10434 0.11032 0.11843 0.12361 0.13078 0.13573 0.13969 0.14562 0.15263 0.16057 0.16268 0.18141 0.18473 0.19598 0.19796 0.20413 0.21255 0.21847 0.22850 0.23992 0.24992 0.26117 0.27657 0.28615 0.28777 0.30840 0.30951 0.32008 0.33192 0.35135 0.35728 0.35922 0.38073 0.39279 0.40414 0.41241 0.42724 0.43418 0.44673 0.45464 0.47632 0.48931 0.49470 0.50976 0.52341 0.55053 0.56756 0.57819 0.60265 0.62530 0.64536 0.65560 0.66110 0.71396 0.75360 0.79596 0.82491 0.88487 0.89632 0.92765 0.96127 0.96723 0.97704 1.01555 1.03011 1.04504 1.06580 1.08127 1.11244 1.14360 1.14759 1.15980 1.17082 1.18501 1.19710 1.23228 1.24721 1.29567 1.31040 1.32354 1.36483 1.42998 1.50217 1.75103 22.40105 22.53833 22.57931 22.61954 22.64721 22.66484 22.69021 22.69228 22.71107 22.73164 41.51688 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.450192 0.372311 -0.223870 -0.423208 -0.546691 -0.466837 0.641551 -0.278479 -0.778999 -0.766705 -0.816577 0.238564 0.242570 0.220083 0.272471 0.241444 0.210040 0.210503 0.235093 0.214107 0.211836 0.211576 0.228148 0.213660 0.222353 0.228797 0.336452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.113740 0.372311 0.014694 -0.180639 -0.054137 -0.015353 0.641551 -0.067976 -0.117963 -0.113321 -0.365427 0.00000 -3.02296663e-01 4.97517213e-01 7.63651385e-02 1.14351037e+02 7.93204193e+00 1.11185965e+02 -6.48877519e-01 -1.54915442e+00 9.15210364e+01 -23.1556 -7.2228 0.0002 0.0004 0.0005 11.6416 94.9383 137.6913 174.5609 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 94.8895 137.6856 174.5595 200.3715 214.2032 241.1735 251.7760 327.8601 335.5024 368.9360 392.9288 412.6164 425.5778 454.2676 481.7800 594.4917 637.3319 678.3873 715.6969 767.2817 806.2511 824.6550 865.1876 874.5465 904.8884 931.5701 934.7803 940.7336 955.1656 976.2518 991.4746 1015.3113 1053.2230 1055.2319 1089.7433 1105.5072 1144.7836 1180.4627 1190.3808 1209.2650 1222.4448 1237.3352 1257.8493 1265.3906 1289.2782 1296.9094 1302.0712 1341.1885 1349.3917 1379.3964 1395.3371 1431.1011 1453.0684 1460.5463 1471.2682 1474.6551 1488.9242 1490.8468 1653.7863 2961.0222 2968.3288 2972.0615 3004.7144 3027.7648 3031.1772 3048.5641 3052.2636 3058.4808 3061.9149 3077.3229 3077.6834 3081.6414 3117.3349 3180.1566 3538.3527 3.7597 2.4728 1.2631 2.2209 1.4483 3.0750 1.9556 1.9795 1.3025 2.3809 2.1931 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