Gaussian 09 GINC-KIMIK2072 CBGUSER 000085454 EM64L-G09RevD.01 14-Jun-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 152.1058 0 1 AuxInfo=1/0/N:12,11,7,3,5,4,8,10,9,6,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;s1s7;s2s5;s6s9;s7;s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22876.inp" -scrdir="/scratch/" chk=000085454.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085454 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 16 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 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 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 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 3 3 3 3 4 4 4 5 5 5 6 7 7 7 7 8 8 9 10 11 11 11 12 12 12 6 8 9 4 5 13 14 6 15 16 9 17 18 10 8 11 19 20 21 22 10 23 12 24 25 26 27 28 1.382 1.4136 1.2297 1.5266 1.5211 1.0957 1.0981 1.5025 1.0964 1.0963 1.513 1.0952 1.0955 1.3383 1.5221 1.5261 1.0973 1.0973 1.0977 1.0976 1.4842 1.0841 1.5203 1.0963 1.0962 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 9 9 17 1 1 4 8 8 8 11 11 19 1 1 1 7 7 21 2 2 5 6 6 9 7 7 7 12 12 24 11 11 11 26 26 27 1 3 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 5 13 14 13 14 14 6 15 16 15 16 16 9 17 18 17 18 18 4 10 10 11 19 20 19 20 20 7 21 22 21 22 22 5 10 10 9 23 23 12 24 25 24 25 25 26 27 28 27 28 28 110.695 111.4368 109.9017 109.1319 110.0914 109.2752 106.8886 111.993 109.79 108.8103 109.0753 109.8483 107.2066 111.1538 109.2957 110.9782 108.614 108.2432 108.4844 116.2229 119.8216 123.9483 111.6691 109.4425 109.2458 110.2624 110.2033 105.8452 108.8467 110.3019 110.352 109.3957 109.3233 108.6039 121.6934 119.7356 118.4855 120.0797 122.0585 117.8393 111.5026 109.9027 109.8572 109.025 109.2282 107.2222 111.0121 110.9898 110.2676 108.3027 108.0773 108.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 15 15 16 16 3 3 17 17 18 18 1 1 4 4 11 11 11 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 2 2 5 5 7 7 7 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 4 10 7 21 22 6 15 16 6 15 16 6 15 16 9 17 18 9 17 18 9 17 18 1 10 1 10 1 10 2 10 2 10 2 10 9 23 9 23 1 21 22 1 21 22 1 21 22 12 24 25 12 24 25 12 24 25 6 23 6 23 26 27 28 26 27 28 26 27 28 90.9431 -89.9965 -179.1893 60.7826 -59.2196 48.1218 -73.2045 169.7505 170.441 49.1148 -67.9303 -72.6473 166.0264 48.9814 -53.9176 -173.7918 66.6041 -176.1274 63.9984 -55.6058 66.7675 -53.1067 -172.7108 159.0402 -19.9771 -79.2226 101.7601 38.0096 -141.0076 -151.4775 31.8942 -31.199 152.1727 86.3993 -90.229 178.0392 -0.1989 -2.977 178.7849 -179.3504 -58.7627 60.0445 58.2757 178.8635 -62.3293 -57.1874 63.4004 -177.7925 178.2361 57.2216 -60.5239 -59.8613 179.1242 61.3787 56.6249 -64.3895 177.8649 -179.9956 -1.6843 -3.2995 175.0118 -60.3371 60.1724 179.9154 61.1882 -178.3023 -58.5594 178.0575 -61.433 58.3099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4985 LenP2D= 16828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.51D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00430 0.00490 0.00513 0.00722 0.00994 0.01360 0.01666 0.02008 0.02390 0.03160 0.03476 0.03627 0.03650 0.03704 0.04464 0.04919 0.04943 0.05052 0.05287 0.05572 0.05621 0.05660 0.05792 0.06072 0.08059 0.08125 0.08329 0.08488 0.09287 0.09492 0.10665 0.11085 0.12115 0.12200 0.12250 0.13572 0.15717 0.16002 0.16026 0.16082 0.19164 0.20537 0.20954 0.21904 0.22723 0.23346 0.24737 0.25519 0.27487 0.28534 0.29032 0.29370 0.30074 0.30333 0.30567 0.31365 0.32805 0.33836 0.33887 0.33927 0.33934 0.33991 0.34040 0.34094 0.34109 0.34161 0.34170 0.34244 0.34266 0.34276 0.34294 0.34386 0.35803 0.38382 0.47472 0.56204 0.78865 RFO step: Lambda=-2.13054164D-07. 1 2 0.00114943 0.00000094 0.00000069 0.00000048 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 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 2.62101 2.80827 2.40397 2.92062 2.91936 2.08929 2.09201 2.85901 2.09661 2.08834 2.90294 2.08605 2.09838 2.60475 2.88862 2.92418 2.09161 2.09152 2.09514 2.09514 2.77777 2.06822 2.91700 2.09575 2.09565 2.09013 2.09010 2.08814 2.06711 1.93844 1.91552 1.90574 1.92429 1.90761 1.87089 1.93703 1.92279 1.94620 1.89853 1.89844 1.85858 1.96310 1.95257 1.91818 1.88581 1.87662 1.86327 1.94663 2.18519 2.15134 1.95133 1.90488 1.90436 1.91785 1.91686 1.86654 1.87245 1.89864 1.89940 1.94599 1.94873 1.89747 2.11528 2.12094 2.04664 2.12413 2.13883 2.02009 1.96027 1.91104 1.91176 1.91008 1.91063 1.85721 1.93749 1.93824 1.94237 1.87941 1.88204 1.88167 3.10524 -0.02932 -3.11821 1.05760 -1.00712 0.87178 -1.23206 2.99133 3.00407 0.90024 -1.15956 -1.23309 2.94626 0.88646 -0.93475 -3.06111 1.15541 -3.06194 1.09489 -0.97177 1.16901 -0.95735 -3.02401 2.74155 -0.40691 -1.42349 1.71123 0.59422 -2.55424 -2.66312 0.50541 -0.49928 2.66926 1.50594 -1.60871 3.10142 -0.02229 -0.03235 3.12713 -3.12756 -1.05042 1.07597 1.03020 3.10735 -1.04945 -1.00375 1.07339 -3.08340 -3.14095 1.01645 -1.01397 -1.02302 3.13439 1.10397 1.02563 -1.10015 -3.13056 -3.13115 -0.00629 -0.01659 3.10827 -1.04174 1.04860 -3.13814 1.08459 -3.10826 -1.01182 3.11381 -1.07904 1.01741 0.00006 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 -0.00002 -0.00004 0.00001 -0.00003 0.00005 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00009 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00015 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00008 -0.00008 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00007 -0.00007 -0.00002 0.00002 0.00000 0.00000 -0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00006 -0.00001 0.00001 -0.00004 -0.00006 -0.00005 0.00000 -0.00004 0.00009 -0.00001 0.00001 -0.00018 0.00016 0.00001 -0.00004 0.00000 0.00007 -0.00002 -0.00001 0.00000 -0.00005 0.00015 -0.00017 0.00000 0.00002 0.00004 0.00005 0.00002 -0.00007 0.00003 0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00145 -0.00156 -0.00075 -0.00081 -0.00085 -0.00012 -0.00019 -0.00015 -0.00015 -0.00022 -0.00018 -0.00013 -0.00020 -0.00016 -0.00017 -0.00025 -0.00025 -0.00016 -0.00025 -0.00024 -0.00017 -0.00026 -0.00025 0.00021 0.00033 0.00032 0.00043 0.00024 0.00035 0.00049 0.00027 0.00052 0.00030 0.00058 0.00036 -0.00009 -0.00006 -0.00021 -0.00018 -0.00024 -0.00008 -0.00002 -0.00019 -0.00004 0.00003 -0.00023 -0.00008 -0.00001 0.00020 0.00017 0.00017 0.00016 0.00013 0.00013 0.00014 0.00012 0.00011 -0.00033 -0.00036 -0.00011 -0.00014 0.00004 0.00005 0.00005 0.00006 0.00006 0.00006 0.00009 0.00009 0.00009 0.00001 0.00017 -0.00005 0.00005 -0.00003 -0.00001 -0.00001 0.00028 0.00000 -0.00006 -0.00004 0.00003 -0.00006 0.00003 0.00009 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00021 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00025 -0.00017 -0.00008 0.00013 0.00007 0.00007 -0.00002 0.00025 -0.00006 0.00014 -0.00034 -0.00015 0.00015 0.00014 0.00018 0.00009 -0.00039 0.00007 -0.00012 0.00016 0.00013 -0.00028 0.00005 0.00001 -0.00030 0.00004 0.00011 0.00008 -0.00008 -0.00025 0.00016 0.00001 -0.00005 0.00019 -0.00019 0.00000 0.00018 -0.00004 0.00005 0.00000 -0.00004 -0.00001 0.00007 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00003 -0.00002 -0.00002 0.00001 -0.00017 -0.00061 0.00074 0.00091 0.00072 0.00020 0.00051 0.00028 0.00013 0.00044 0.00021 0.00014 0.00044 0.00022 0.00036 0.00064 0.00061 0.00052 0.00080 0.00078 0.00046 0.00073 0.00071 -0.00073 -0.00029 -0.00087 -0.00043 -0.00096 -0.00053 -0.00074 -0.00065 -0.00070 -0.00061 -0.00100 -0.00091 0.00029 -0.00014 -0.00020 -0.00064 0.00044 0.00010 0.00032 0.00035 0.00000 0.00022 0.00042 0.00007 0.00029 0.00058 0.00065 0.00061 0.00066 0.00073 0.00069 0.00085 0.00091 0.00088 0.00079 0.00120 0.00069 0.00111 -0.00032 -0.00035 -0.00034 -0.00038 -0.00041 -0.00040 -0.00039 -0.00042 -0.00040 0.00013 0.00010 -0.00012 0.00003 -0.00001 -0.00001 0.00000 0.00022 0.00000 -0.00004 -0.00005 0.00003 -0.00008 0.00005 0.00015 -0.00005 0.00000 0.00003 -0.00003 0.00001 0.00027 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00047 -0.00015 -0.00008 0.00011 0.00004 0.00008 0.00001 0.00027 0.00001 0.00012 -0.00033 -0.00018 0.00009 0.00009 0.00018 0.00005 -0.00030 0.00006 -0.00010 -0.00002 0.00029 -0.00027 0.00001 0.00001 -0.00023 0.00003 0.00010 0.00008 -0.00012 -0.00010 0.00000 0.00001 -0.00003 0.00023 -0.00013 0.00003 0.00011 -0.00002 0.00007 -0.00005 -0.00006 0.00000 0.00005 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00161 -0.00217 -0.00001 0.00010 -0.00012 0.00009 0.00032 0.00013 -0.00001 0.00022 0.00002 0.00001 0.00024 0.00005 0.00019 0.00038 0.00036 0.00036 0.00055 0.00054 0.00028 0.00048 0.00046 -0.00052 0.00003 -0.00055 -0.00001 -0.00072 -0.00017 -0.00025 -0.00038 -0.00018 -0.00031 -0.00042 -0.00055 0.00021 -0.00020 -0.00042 -0.00083 0.00020 0.00002 0.00030 0.00015 -0.00003 0.00025 0.00018 0.00000 0.00028 0.00078 0.00082 0.00078 0.00082 0.00086 0.00082 0.00099 0.00103 0.00099 0.00046 0.00084 0.00058 0.00097 -0.00028 -0.00031 -0.00029 -0.00032 -0.00035 -0.00033 -0.00030 -0.00033 -0.00031 2.62114 2.80837 2.40385 2.92065 2.91935 2.08928 2.09201 2.85923 2.09661 2.08829 2.90289 2.08607 2.09831 2.60480 2.88877 2.92413 2.09162 2.09155 2.09510 2.09515 2.77804 2.06820 2.91704 2.09572 2.09564 2.09011 2.09009 2.08813 2.06758 1.93829 1.91544 1.90585 1.92433 1.90769 1.87089 1.93730 1.92280 1.94633 1.89821 1.89826 1.85867 1.96319 1.95275 1.91823 1.88551 1.87668 1.86317 1.94661 2.18548 2.15108 1.95134 1.90489 1.90414 1.91788 1.91696 1.86661 1.87233 1.89854 1.89940 1.94601 1.94870 1.89770 2.11515 2.12096 2.04675 2.12412 2.13890 2.02005 1.96020 1.91104 1.91181 1.91008 1.91064 1.85722 1.93751 1.93820 1.94238 1.87940 1.88203 1.88170 3.10362 -0.03149 -3.11822 1.05770 -1.00724 0.87187 -1.23174 2.99146 3.00406 0.90045 -1.15954 -1.23308 2.94650 0.88651 -0.93456 -3.06073 1.15578 -3.06158 1.09544 -0.97123 1.16930 -0.95687 -3.02355 2.74104 -0.40688 -1.42405 1.71122 0.59350 -2.55442 -2.66337 0.50503 -0.49946 2.66895 1.50553 -1.60925 3.10163 -0.02249 -0.03276 3.12630 -3.12736 -1.05040 1.07627 1.03035 3.10731 -1.04920 -1.00357 1.07339 -3.08312 -3.14017 1.01727 -1.01318 -1.02220 3.13525 1.10479 1.02662 -1.09912 -3.12957 -3.13069 -0.00545 -0.01601 3.10923 -1.04202 1.04829 -3.13844 1.08427 -3.10861 -1.01215 3.11351 -1.07936 1.01710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000025 0.003431 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.207484e-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 3 3 3 3 4 4 4 5 5 5 6 7 7 7 7 8 8 9 10 11 11 11 12 12 12 6 8 9 4 5 13 14 6 15 16 9 17 18 10 8 11 19 20 21 22 10 23 12 24 25 26 27 28 1.387 1.4861 1.2721 1.5455 1.5449 1.1056 1.107 1.5129 1.1095 1.1051 1.5362 1.1039 1.1104 1.3784 1.5286 1.5474 1.1068 1.1068 1.1087 1.1087 1.4699 1.0945 1.5436 1.109 1.109 1.106 1.106 1.105 -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 = 0.0|-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 = 0.0001|-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 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 6 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 9 9 17 1 1 4 8 8 8 11 11 19 1 1 1 7 7 21 2 2 5 6 6 9 7 7 7 12 12 24 11 11 11 26 26 27 1 3 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 5 13 14 13 14 14 6 15 16 15 16 16 9 17 18 17 18 18 4 10 10 11 19 20 19 20 20 7 21 22 21 22 22 5 10 10 9 23 23 12 24 25 24 25 25 26 27 28 27 28 28 118.4365 111.0646 109.7511 109.1908 110.2539 109.2982 107.1938 110.9834 110.1679 111.5093 108.7779 108.7729 106.4887 112.4771 111.874 109.9036 108.049 107.5224 106.7578 111.5338 125.2021 123.2628 111.8029 109.1416 109.112 109.8849 109.8278 106.9446 107.2835 108.7839 108.8276 111.4973 111.6541 108.7173 121.1969 121.5208 117.2637 121.7038 122.5461 115.7428 112.3149 109.4945 109.5359 109.4396 109.471 106.4101 111.01 111.0531 111.2898 107.6823 107.8328 107.8119 -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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 6 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 15 15 16 16 3 3 17 17 18 18 1 1 4 4 11 11 11 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 2 2 5 5 7 7 7 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 6 6 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 4 10 7 21 22 6 15 16 6 15 16 6 15 16 9 17 18 9 17 18 9 17 18 1 10 1 10 1 10 2 10 2 10 2 10 9 23 9 23 1 21 22 1 21 22 1 21 22 12 24 25 12 24 25 12 24 25 6 23 6 23 26 27 28 26 27 28 26 27 177.9171 -1.6799 -178.6601 60.596 -57.7035 49.9492 -70.5916 171.3905 172.1207 51.5798 -66.438 -70.6511 168.8081 50.7902 -53.5573 -175.3888 66.2003 -175.4362 62.7324 -55.6785 66.9794 -54.852 -173.2629 157.0795 -23.3144 -81.5602 98.046 34.0465 -146.3473 -152.5856 28.9581 -28.6066 152.9372 86.2842 -92.1721 177.6984 -1.277 -1.8532 179.1713 -179.1961 -60.1845 61.6485 59.0262 178.0378 -60.1292 -57.5107 61.5009 -176.666 -179.9633 58.2384 -58.096 -58.6145 179.5873 63.2529 58.7645 -63.0337 -179.3681 -179.4016 -0.3604 -0.9506 178.0906 -59.6873 60.0801 -179.8023 62.1423 -178.0903 -57.9727 178.4084 -61.8242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,7,3,5,4,8,10,9,6,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;s1s7;s2s5;s6s9;s7;s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703267 0.000000 3.745205 3.612227 0.000000 2.449950 4.151477 1.526622 0.000000 4.261658 2.399185 1.521074 2.518251 0.000000 1.381969 3.549445 2.511175 1.502483 2.882559 0.000000 2.388495 6.672375 5.924855 4.469539 6.374944 3.633149 0.000000 1.413579 5.304261 4.571706 3.178546 4.896585 2.299733 1.522053 0.000000 3.719483 1.229665 2.502757 2.922188 1.512987 2.446395 5.809054 4.386821 0.000000 2.353766 2.350625 2.871138 2.508808 2.575658 1.338256 4.423446 3.095783 1.484211 0.000000 3.749395 7.597533 7.015370 5.561008 7.329511 4.820420 1.526051 2.522061 6.800125 5.511740 0.000000 4.906246 8.955653 8.355645 6.871237 8.757270 6.119521 2.518096 3.872816 8.181318 6.823469 1.520267 0.000000 4.583587 4.488725 1.095728 2.161026 2.158556 3.449063 6.609506 5.288956 3.452236 3.923365 7.615917 8.955206 0.000000 3.981343 3.770438 1.098133 2.152987 2.149963 2.855456 6.297570 5.057678 2.795424 3.110734 7.535572 8.788389 1.762282 0.000000 2.870243 4.626816 2.160120 1.096415 2.871535 2.129864 4.422445 3.106387 3.433020 3.094749 5.260286 6.636345 2.427149 3.052115 0.000000 2.600533 5.076996 2.147501 1.096310 3.450726 2.139600 4.480463 3.465420 3.864774 3.309139 5.671336 6.833764 2.532085 2.399533 1.764985 0.000000 5.251730 2.570468 2.148064 3.459267 1.095228 3.872914 7.431952 5.967297 2.132251 3.432373 8.415075 9.834962 2.509910 2.428729 3.863020 4.264024 0.000000 4.576545 2.881035 2.169551 2.831638 1.095507 3.273231 6.423108 4.907272 2.127680 3.060766 7.178654 8.662655 2.481673 3.066505 2.754534 3.848852 1.777769 0.000000 2.626510 7.246616 5.983788 4.486441 6.678227 3.914275 1.097264 2.152313 6.279477 4.918971 2.166248 2.768759 6.572194 6.283905 4.479001 4.233601 7.714893 6.788904 0.000000 2.615019 6.691461 6.347521 4.986307 6.726859 3.913317 1.097316 2.149836 5.951378 4.488783 2.165540 2.742494 7.146240 6.578330 5.131482 4.999253 7.735601 6.897321 1.750884 0.000000 2.068805 4.855073 4.866843 3.668466 4.848169 2.577439 2.152048 1.097711 4.124366 2.899167 2.750141 4.151688 5.655040 5.403520 3.563205 4.202230 5.898500 4.772542 3.058701 2.497914 0.000000 2.069318 5.600920 4.361416 2.926500 4.771105 2.565905 2.151023 1.097578 4.584681 3.529262 2.759243 4.175836 4.885286 5.020748 2.504841 3.220210 5.862393 4.606996 2.492519 3.056016 1.782802 0.000000 2.616001 2.602866 3.940712 3.502166 3.547246 2.122844 4.341896 3.222560 2.209323 1.084138 5.387209 6.603443 5.003099 4.073889 4.043438 4.200663 4.306663 3.985606 4.983155 4.173410 2.798946 3.913617 0.000000 4.042846 7.287770 7.201811 5.845553 7.287494 4.954954 2.160931 2.746331 6.628791 5.402055 1.096254 2.144654 7.862400 7.766013 5.528093 6.141639 8.357174 7.073791 3.072277 2.528940 2.517726 3.082517 5.148210 0.000000 4.065524 7.835182 6.909843 5.449238 7.276202 4.979994 2.160290 2.771671 6.957921 5.793109 1.096171 2.147194 7.370810 7.540178 4.956952 5.551446 8.371371 7.006157 2.509364 3.071117 3.107666 2.555315 5.850883 1.764921 0.000000 5.055290 8.984806 8.690516 7.249447 9.038393 6.319042 2.781321 4.184020 8.302370 6.888498 2.168688 1.094748 9.388476 9.026560 7.154270 7.223195 10.088625 9.035991 3.134422 2.552922 4.352248 4.727326 6.513083 2.500247 3.065961 0.000000 5.073341 9.437952 8.449766 6.932830 9.030661 6.339323 2.779654 4.201188 8.570070 7.201679 2.168357 1.094679 8.979657 8.832461 6.721547 6.725937 10.101880 8.984709 2.579370 3.091587 4.721006 4.400917 7.085133 3.063961 2.504483 1.774676 0.000000 5.832480 9.667246 9.151346 7.676476 9.478368 6.967253 3.468587 4.674649 8.927621 7.627940 2.159129 1.094472 9.707983 9.661710 7.328196 7.698524 10.565679 9.281875 3.769564 3.751030 4.824043 4.848093 7.402441 2.472061 2.473523 1.771983 1.772016 0.000000 2.2851723 0.3425444 0.3153736 -9.91259 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0.00077 -0.00122 -0.00041 -0.00072 -0.00075 -0.00032 0.00000 0.00002 -0.00008 0.00107 0.00000 0.00006 0.00009 0.00001 -0.00027 0.00056 0.00324 -0.00103 0.00011 0.00390 -0.00437 0.00396 0.00420 0.00977 0.01857 -0.00446 0.01143 -0.01896 0.00238 0.00054 0.00082 -0.01096 -0.00432 0.04081 -0.00320 -0.04860 -0.04325 -0.09027 0.04453 0.01300 0.03336 -0.03438 0.03312 -0.04822 -0.04437 0.08109 -0.04533 0.12638 0.00330 0.00047 0.00552 0.00824 -0.01284 0.23566 0.17794 0.09000 -0.33006 0.16289 -0.18906 0.36245 -0.30938 0.32227 1.05514 0.50301 -0.10198 0.52728 0.15781 -0.00767 -0.35848 -0.63153 0.00560 0.88458 0.00929 -0.23088 -0.59664 -0.81145 -0.23537 0.23697 -0.63285 0.56725 -0.22161 0.04438 0.33712 -0.26954 -0.18018 0.65079 -0.18082 0.52164 0.08451 -0.17092 0.05501 0.68675 -0.33821 -0.92249 0.22832 0.25526 -0.63016 0.13834 -0.09170 -0.10318 -0.41263 -0.14711 -0.67127 -0.61592 0.38213 -0.10687 0.17217 0.07123 -0.41769 0.24701 -0.13160 -0.12850 -0.23316 0.15081 -0.68006 0.64316 0.23271 -0.33497 0.00694 0.35008 -0.05483 -0.95406 -0.47152 -0.25497 -0.15016 0.00275 -0.08221 -0.03644 1.95465 -0.31465 -0.09720 -0.10725 -0.04585 -0.22234 0.28512 -1.46265 -1.13225 0.29928 -0.05869 -0.02759 0.04940 -0.08022 0.01265 0.03870 0.21340 -0.01562 -0.07839 -0.02922 0.00524 0.04247 0.03387 -0.09285 -0.00311 0.06563 -0.00444 0.01115 0.01245 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|28 H 1S|2S 1.13222 0.85948 0.93481 0.91291 0.98546 1.36876 1.12264 0.14924 0.45302 0.34419 1.13247 0.85920 0.97408 0.84924 1.23001 1.13244 1.02982 0.36916 0.26324 0.36745 1.17423 0.81427 0.72291 0.61303 0.85825 0.89936 0.92538 0.06341 0.14232 0.20519 1.17420 0.81419 0.72706 0.61822 0.88982 0.88930 0.93004 0.09259 0.15968 0.21524 1.17420 0.81417 0.72786 0.61917 0.93033 0.86915 0.91079 0.21618 0.06338 0.18300 1.17451 0.81380 0.78011 0.31363 0.79762 0.95909 0.75693 -0.07890 -0.04802 0.13866 1.17424 0.81421 0.72733 0.59869 0.85768 0.93366 0.89363 0.04147 0.20641 0.13568 1.17434 0.81411 0.74623 0.61104 0.84071 0.96073 0.81782 0.05549 0.17738 0.10081 1.17459 0.81390 0.79548 0.32811 0.87665 0.87928 0.72889 0.06383 0.02147 0.14009 1.17433 0.81397 0.74716 0.57273 0.89140 0.94055 0.81947 0.12679 0.14868 0.25539 1.17424 0.81431 0.72573 0.58662 0.86674 0.92450 0.88842 0.04728 0.18176 0.13968 1.17422 0.81435 0.72685 0.67105 0.88068 0.92594 0.91745 0.14138 0.22817 0.21160 0.51796 0.26494 0.51641 0.25422 0.51497 0.25342 0.51254 0.23579 0.51285 0.23726 0.51280 0.25077 0.51602 0.27542 0.51552 0.27322 0.52105 0.27592 0.52325 0.28896 0.51122 0.21059 0.51880 0.28215 0.51906 0.28383 0.51504 0.26972 0.51523 0.27120 0.51571 0.26458 2.6642 -3.3640 -1.7045 4.6173 -78.1790 -76.5260 -73.9231 13.3513 -0.8678 1.4288 -1.9696 -0.3166 2.2862 13.3513 -0.8678 1.4288 4.6781 -8.4876 2.8055 12.0025 -40.7931 -0.5164 -15.5338 2.6851 4.6477 -0.5593 -4102.4914 -552.7581 -214.3371 117.2002 -12.3084 18.4321 -1.7895 2.5447 -1.6089 -828.2281 -687.8290 -119.2195 3.2525 0.5553 -9.6036 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 0 152.1058 AuxInfo=1/0/N:12,11,7,3,5,4,8,10,9,6,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;s1s7;s2s5;s6s9;s7;s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846642 0.000000 3.716102 3.706746 0.000000 2.398558 4.253097 1.545525 0.000000 4.283031 2.450018 1.544861 2.547854 0.000000 1.386980 3.642866 2.520363 1.512922 2.904486 0.000000 2.427917 6.670848 6.132421 4.802319 6.617605 3.733720 0.000000 1.486071 5.143674 4.960191 3.792896 5.247824 2.468825 1.528592 0.000000 3.792843 1.272124 2.561445 2.980984 1.536169 2.488005 5.855022 4.363886 0.000000 2.455150 2.394625 2.884758 2.544881 2.566960 1.378374 4.390583 2.895052 1.469930 0.000000 3.825016 7.430273 7.469602 6.222745 7.788537 5.001269 1.547410 2.547182 6.816649 5.363172 0.000000 4.994842 8.943738 8.693591 7.357125 9.148824 6.287898 2.567314 3.924751 8.272850 6.807533 1.543611 0.000000 4.551355 4.580830 1.105604 2.183093 2.188953 3.470783 6.960665 5.894192 3.514373 3.947926 8.365282 9.513355 0.000000 3.935708 3.878630 1.107044 2.176931 2.177740 2.849257 6.237830 5.082639 2.861243 3.116726 7.523612 8.744155 1.780876 0.000000 2.833813 4.683227 2.191340 1.109478 2.886495 2.144885 5.091457 4.190802 3.455472 3.109170 6.519936 7.589679 2.473496 3.093067 0.000000 2.485056 5.216921 2.205074 1.105100 3.513718 2.141563 4.679155 3.950024 3.956417 3.364397 6.175441 7.151806 2.585934 2.479628 1.774310 0.000000 5.293011 2.591779 2.208139 3.518965 1.103888 3.913006 7.607875 6.209239 2.151553 3.429538 8.737728 10.123969 2.573324 2.510059 3.900722 4.374758 0.000000 4.604553 2.924722 2.188063 2.845566 1.110415 3.303372 6.900724 5.581763 2.149415 3.066687 8.081959 9.411477 2.502135 3.096277 2.741347 3.881049 1.777198 0.000000 2.650039 7.079398 6.287186 4.832164 6.799748 3.964357 1.106834 2.161304 6.188501 4.775757 2.187388 2.806143 7.005778 6.556775 4.886770 4.700949 7.851566 6.921819 0.000000 2.636938 7.106599 6.142955 4.843979 6.847605 3.966628 1.106787 2.160887 6.214273 4.780683 2.186618 2.806422 6.917718 6.108510 5.263713 4.485027 7.795501 7.238588 1.778798 0.000000 2.121008 4.893088 5.066855 4.152486 5.298160 2.756786 2.192694 1.108698 4.259418 2.848917 2.820046 4.255577 6.083111 4.974168 4.769083 4.308648 6.136607 5.816073 3.097337 2.530952 0.000000 2.121573 4.848171 5.225785 4.119535 5.221175 2.737284 2.194664 1.108703 4.211805 2.831110 2.834123 4.265630 6.165789 5.506454 4.323902 4.516560 6.195537 5.396540 2.524851 3.097986 1.802037 0.000000 2.774817 2.612233 3.960570 3.550851 3.541814 2.172763 4.132501 2.612003 2.180826 1.094453 4.820558 6.335609 5.035297 4.077684 4.074854 4.265022 4.294471 4.002389 4.657913 4.650291 2.359758 2.374011 0.000000 4.129670 7.283533 7.572909 6.476314 7.853395 5.172859 2.183989 2.778787 6.776704 5.360801 1.109024 2.179944 8.533082 7.483353 6.932522 6.438402 8.718768 8.275385 3.100789 2.539158 2.594105 3.167969 4.704730 0.000000 4.138207 7.255267 7.690178 6.467817 7.811135 5.170831 2.184483 2.778284 6.751874 5.355234 1.108970 2.180310 8.604794 7.852903 6.651772 6.591200 8.768097 7.999654 2.542090 3.100550 3.146928 2.609425 4.710370 1.776135 0.000000 5.142772 9.312875 8.747464 7.430306 9.361498 6.472725 2.830662 4.248924 8.572917 7.106605 2.197799 1.106048 9.529120 8.698389 7.751409 7.072438 10.310789 9.706543 3.165146 2.617589 4.474626 4.826669 6.722123 2.546239 3.106890 0.000000 5.153458 9.292737 8.853620 7.427016 9.329205 6.474600 2.834411 4.251298 8.555852 7.105053 2.198335 1.106035 9.597939 9.023732 7.504311 7.217095 10.355967 9.474679 2.621433 3.171647 4.819990 4.480044 6.728033 3.106954 2.545244 1.786001 0.000000 5.941659 9.568955 9.622748 8.330198 9.986508 7.177367 3.531278 4.741401 9.006402 7.558891 2.200537 1.104995 10.484025 9.649603 8.575902 8.176811 10.937480 10.257021 3.822677 3.820913 4.943633 4.958722 6.967866 2.523075 2.525561 1.786873 1.786625 0.000000 2.2124455 0.3321557 0.2938239 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4948 LenP2D= 16629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.49D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.053652116577 -540.161688285355 -0.108036168778 -540.252156259214 -0.090467973859 -538.013058923240 2.239097335974 -540.100869427815 -2.087810504575 -540.354705574649 -0.253836146833 -540.363470552601 -0.008764977952 -540.364144402472 -0.000673849871 -540.364282188072 -0.000137785600 -540.364283418504 -0.000001230432 -540.364320761441 -0.000037342938 -540.364320836549 -0.000000075107 -540.364320863174 -0.000000026626 -540.364320903286 -0.000000040112 -540.364320916059 -0.000000012772 -540.364320916131 -0.000000000073 -540.364320916143 -0.000000000011 -540.364320916151 -0.000000000008 -540.364320916 18 5.385049029881e+02 -2.644615869338e+03 8.732343871566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04817426e+00 -1.32348259e+00 -6.70612760e-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 8 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 -0.005203632 -0.008399929 0.027657187 -0.032569014 0.047273184 0.000714935 -0.000431524 -0.005277470 -0.000640750 -0.001333114 -0.003853026 0.002816396 -0.003856885 -0.004168909 0.005893154 -0.005496236 -0.018810782 0.005263225 -0.003239351 -0.000408176 0.000343011 0.033950504 0.005212909 -0.014464028 0.029103690 -0.021816341 0.001968090 -0.022747699 0.008909999 -0.006028210 -0.000464895 -0.000366485 0.002148784 0.005347284 0.000648524 -0.002261720 -0.001891960 -0.005892783 -0.002452434 -0.001739620 -0.000149789 0.005461505 0.003920137 -0.002850289 -0.007838969 0.006471097 -0.002811602 0.003059474 -0.005922421 0.003799578 -0.003172190 0.000762233 0.000039706 -0.008328598 0.000768118 -0.006560914 0.001615344 -0.000234381 0.005315930 0.004138583 -0.002479759 0.007558974 -0.004787728 -0.000868249 -0.005284271 -0.008716294 0.001714783 0.006227547 0.003218709 -0.002704622 0.006511157 -0.004168306 -0.001571484 -0.004577458 -0.006658572 0.001475581 0.004293440 0.005414848 0.002514759 -0.005876306 0.003359485 0.006726661 0.001313582 -0.003554931 0.047273184 0.010391844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.392041137540 -540.392116738367 -0.000075600827 -540.392114380311 0.000002358056 -540.392117215723 -0.000002835412 -540.392179901063 -0.000062685340 -540.392179720241 0.000000180822 -540.392180020363 -0.000000300121 -540.392180040461 -0.000000020098 -540.392180061539 -0.000000021078 -540.392180062449 -0.000000000911 -540.392180062500 -0.000000000050 -540.392180062518 -0.000000000018 -540.392180063 12 5.376456903149e+02 -2.617975247265e+03 8.604582546322e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 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 -18.810720 -18.729172 -9.983571 -9.971113 -9.962982 -9.915020 -9.907517 -9.906229 -9.906034 -9.898846 -9.898031 -9.891019 -0.986116 -0.921649 -0.764573 -0.733870 -0.687461 -0.673152 -0.650434 -0.590942 -0.554174 -0.535439 -0.526145 -0.472402 -0.463979 -0.449306 -0.422264 -0.411199 -0.400991 -0.388449 -0.379893 -0.367483 -0.359615 -0.349524 -0.344282 -0.330125 -0.323855 -0.307547 -0.307286 -0.299396 -0.295454 -0.289526 -0.288557 -0.288101 -0.209801 -0.180885 -0.070742 0.025292 0.038641 0.074620 0.078553 0.091296 0.109119 0.115856 0.120062 0.125848 0.136569 0.139566 0.141764 0.155273 0.158969 0.165379 0.169442 0.169672 0.173897 0.180225 0.181417 0.195365 0.210317 0.218832 0.225423 0.227647 0.234919 0.247357 0.254489 0.263820 0.275867 0.277466 0.285872 0.289780 0.298234 0.306992 0.316766 0.320885 0.333650 0.345496 0.361963 0.369116 0.375677 0.387023 0.392747 0.422066 0.427317 0.438282 0.448454 0.456437 0.464745 0.483069 0.491688 0.504103 0.516513 0.543143 0.551052 0.596228 0.629384 0.649288 0.711611 0.783951 0.788752 0.825592 0.827168 0.848897 0.871032 0.882116 0.905229 0.928707 0.946387 0.952508 0.977911 0.984160 0.988773 1.014572 1.050993 1.072980 1.076053 1.089618 1.110697 1.120705 1.127996 1.150697 1.155258 1.167671 1.222924 1.237547 1.310367 1.338548 1.390699 1.427444 1.692029 1.800552 22.341655 22.477181 22.531246 22.564133 22.568548 22.630357 22.639802 22.649107 22.656850 22.710502 41.540445 41.583288 29.115630 29.117472 15.957391 15.957074 15.958622 15.956359 15.958441 15.959311 15.956917 15.953155 15.956114 15.957702 2.542857 2.611116 1.491984 1.409229 1.546951 1.580295 1.548312 1.521702 1.432369 1.346078 1.655799 1.671508 1.070903 0.981513 1.052935 1.356296 1.053036 1.231776 1.073469 1.191069 1.307703 1.351146 1.845008 1.340233 1.539884 1.471977 1.207108 1.461241 1.217968 1.867276 1.516565 1.390209 1.782344 2.350800 1.998059 1.677328 2.043910 1.044398 1.097279 1.120791 1.152848 1.121986 1.163461 1.197340 1.366794 1.298469 1.357972 1.210568 1.342569 1.176641 1.313691 1.114351 1.262286 1.451081 1.152670 1.420100 1.294821 1.718010 1.532014 1.643082 1.619720 1.478823 1.129341 1.484463 1.252920 1.329730 1.275632 1.260383 1.354340 1.558586 1.513479 1.249929 1.549532 1.754814 1.481890 2.427531 1.339062 2.135947 2.044405 2.699182 1.701507 2.296821 2.104024 1.676511 2.285222 2.065860 2.428400 1.849579 1.973773 2.726043 2.569214 2.461382 1.753564 1.858314 2.243984 2.421871 2.671078 2.814637 2.627139 2.937464 2.697754 2.868578 2.985264 2.923202 3.015145 3.030214 3.098408 2.997815 2.984365 2.422090 2.807936 2.603601 2.620723 2.635732 2.605087 2.680566 2.595911 2.689500 2.745637 2.604161 2.929406 2.695526 2.713454 2.713570 2.792331 2.820241 5.159104 5.369103 57.412207 57.411022 57.405744 57.406551 57.410823 57.390371 57.394167 57.382347 57.373923 57.383625 105.842894 105.842132 5.376456903149D+02 PT2124.600S 2017-06-14T07:21:08.000+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 O 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 -0.262709 -0.207121 -0.418356 -0.510337 -0.508222 0.392563 -0.383000 -0.298657 0.177692 -0.490472 -0.349291 -0.691667 0.217100 0.229376 0.231618 0.251669 0.249889 0.236433 0.208554 0.211251 0.203030 0.187793 0.278186 0.199045 0.197114 0.215236 0.213573 0.219711 0.00000 -9.91502 -9.90752 -9.90623 -9.90603 -9.89885 -9.89803 -9.89102 -0.98612 -0.92165 -0.76457 -0.73387 -0.68746 -0.67315 -0.65043 -0.59094 -0.55417 -0.53544 -0.52615 -0.47240 -0.46398 -0.44931 -0.42226 -0.41120 -0.40099 -0.38845 -0.37989 -0.36748 -0.35962 -0.34952 -0.34428 -0.33013 -0.32386 -0.30755 -0.30729 -0.29940 -0.29545 -0.28953 -0.28856 -0.28810 -0.20980 -0.18089 -0.07074 0.02529 0.03864 0.07462 0.07855 0.09130 0.10912 0.11586 0.12006 0.12585 0.13657 0.13957 0.14176 0.15527 0.15897 0.16538 0.16944 0.16967 0.17390 0.18023 0.18142 0.19537 0.21032 0.21883 0.22542 0.22765 0.23492 0.24736 0.25449 0.26382 0.27587 0.27747 0.28587 0.28978 0.29823 0.30699 0.31677 0.32089 0.33365 0.34550 0.36196 0.36912 0.37568 0.38702 0.39275 0.42207 0.42732 0.43828 0.44845 0.45644 0.46475 0.48307 0.49169 0.50410 0.51651 0.54314 0.55105 0.59623 0.62938 0.64929 0.71161 0.78395 0.78875 0.82559 0.82717 0.84890 0.87103 0.88212 0.90523 0.92871 0.94639 0.95251 0.97791 0.98416 0.98877 1.01457 1.05099 1.07298 1.07605 1.08962 1.11070 1.12070 1.12800 1.15070 1.15526 1.16767 1.22292 1.23755 1.31037 1.33855 1.39070 1.42744 1.69203 1.80055 22.34166 22.47718 22.53125 22.56413 22.56855 22.63036 22.63980 22.64911 22.65685 22.71050 41.54044 41.58329 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 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 -18.81072 -18.72917 -9.98357 -9.97111 -9.96298 -9.91502 -9.90752 -9.90623 -9.90603 -9.89885 -9.89803 -9.89102 -0.98612 -0.92165 -0.76457 -0.73387 -0.68746 -0.67315 -0.65043 -0.59094 -0.55417 -0.53544 -0.52615 -0.47240 -0.46398 -0.44931 -0.42226 -0.41120 -0.40099 -0.38845 -0.37989 -0.36748 -0.35962 -0.34952 -0.34428 -0.33013 -0.32386 -0.30755 -0.30729 -0.29940 -0.29545 -0.28953 -0.28856 -0.28810 -0.20980 -0.18089 -0.07074 0.02529 0.03864 0.07462 0.07855 0.09130 0.10912 0.11586 0.12006 0.12585 0.13657 0.13957 0.14176 0.15527 0.15897 0.16538 0.16944 0.16967 0.17390 0.18023 0.18142 0.19537 0.21032 0.21883 0.22542 0.22765 0.23492 0.24736 0.25449 0.26382 0.27587 0.27747 0.28587 0.28978 0.29823 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0.22777 -0.24728 -0.06300 0.28109 -0.06866 0.24755 -0.18553 -0.08896 -0.06119 0.05289 -0.15064 -0.99401 0.25339 0.11712 0.74076 0.50986 0.25099 -0.06489 0.20700 -0.43219 -0.20899 -0.00738 0.11146 0.99293 1.68950 -0.06814 0.35533 -0.04923 -0.08758 0.64262 -0.39436 -1.66929 -0.32882 0.23426 -0.05493 0.02401 -0.08953 -0.02105 0.05987 0.11890 -0.00200 -0.08116 -0.00843 -0.04363 0.01397 -0.11172 0.01770 -0.02285 -0.02825 0.00807 0.00789 -0.00211 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|28 H 1S|2S 1.13236 0.85930 0.94776 0.90954 0.99435 1.16646 1.26268 0.17955 0.35882 0.44478 1.13254 0.85916 0.97481 0.87090 1.29615 1.08955 0.97748 0.42182 0.27550 0.35087 1.17429 0.81430 0.72254 0.62881 0.85640 0.90599 0.89596 0.08323 0.17483 0.15053 1.17424 0.81420 0.72420 0.65283 0.87933 0.87995 0.92783 0.08400 0.14572 0.22189 1.17427 0.81419 0.72586 0.64194 0.90824 0.88020 0.89122 0.19564 0.11072 0.15348 1.17458 0.81397 0.78433 0.31013 0.76651 0.94347 0.77423 -0.07998 -0.04764 0.17284 1.17427 0.81420 0.72516 0.61965 0.84708 0.89171 0.92918 0.03777 0.13879 0.20072 1.17443 0.81412 0.74722 0.63313 0.81731 0.80724 0.95346 0.05819 0.10623 0.18506 1.17464 0.81389 0.79009 0.35427 0.90732 0.85440 0.69552 0.06328 0.02720 0.15541 1.17429 0.81411 0.73948 0.56509 0.90385 0.91018 0.84148 0.10669 0.14290 0.28376 1.17430 0.81432 0.72378 0.60841 0.85318 0.88163 0.91732 0.05130 0.14276 0.17619 1.17426 0.81437 0.72507 0.68593 0.87125 0.91219 0.91793 0.14526 0.21448 0.22448 0.51386 0.27263 0.51249 0.26733 0.50812 0.25604 0.50922 0.24679 0.50922 0.24400 0.50719 0.26769 0.51147 0.27803 0.51135 0.27803 0.51342 0.27277 0.51321 0.27143 0.51082 0.21872 0.51350 0.29010 0.51352 0.28986 0.51055 0.27692 0.51056 0.27681 0.51093 0.26865 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 O 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 -0.255590 -0.248778 -0.406876 -0.504169 -0.495761 0.387556 -0.378528 -0.296381 0.163978 -0.481814 -0.343187 -0.685221 0.213517 0.220187 0.235841 0.243993 0.246774 0.225123 0.210506 0.210622 0.213805 0.215358 0.270461 0.196397 0.196618 0.212521 0.212627 0.220420 0.00000 1.35728056e+00 -1.12599480e+00 4.60902887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4499 -2.8620 1.1715 4.6330 -74.3490 -78.1394 -74.5622 15.0953 -6.2789 4.2137 1.3345 -2.4558 1.1213 15.0953 -6.2789 4.2137 0.1026 4.8002 51.2927 4.5028 -28.7867 32.2584 -4.7641 0.4150 23.9235 -14.1019 -4216.6830 -588.0123 -230.9004 25.6696 -138.7796 -57.0492 98.0881 -74.5617 84.8936 -854.6698 -754.2847 -140.3864 75.5860 -52.1717 -20.2477 0 -540.3921801 5.338E-9 3.387E-5 0.9921902,-1.8258504,0.8336603,11.2229723,-4.6682092,3.1327785 C01 [X(C10H16O2)] 1.3572806 -1.1259948 0.4609029 @ 0.000005170 0.000031182 0.000046165 0.000012562 -0.000070959 0.000019463 -0.000018023 -0.000006452 0.000019567 -0.000130287 -0.000056066 0.000045011 0.000030595 -0.000023535 -0.000023382 0.000120630 -0.000012968 -0.000050066 0.000099319 -0.000014789 -0.000014607 0.000005676 0.000046825 -0.000037696 -0.000111485 0.000036330 -0.000057876 0.000034138 0.000017183 0.000007609 -0.000039924 0.000006727 -0.000013530 0.000021384 -0.000014166 0.000006378 0.000014364 -0.000003532 0.000001516 -0.000013594 -0.000002503 0.000001989 0.000012317 0.000022207 -0.000014583 0.000012786 0.000029222 -0.000008076 -0.000002205 0.000036735 -0.000020493 -0.000011081 0.000012896 0.000028288 0.000001779 -0.000002731 0.000003834 -0.000029718 0.000009634 0.000016843 -0.000019269 -0.000023078 0.000010077 0.000025083 -0.000018966 -0.000012253 -0.000018759 0.000007786 0.000029325 0.000004194 -0.000013247 -0.000001026 0.000000083 0.000002812 0.000007900 0.000002111 0.000005494 -0.000004170 -0.000006054 0.000001528 0.000011209 -0.000001791 -0.000003567 0.000002583 152.1058 AuxInfo=1/0/N:12,11,7,3,5,4,8,10,9,6,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;s1s7;s2s5;s6s9;s7;s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000085454 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,7,3,5,4,8,10,9,6,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;s1s7;s2s5;s6s9;s7;s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23733.inp" -scrdir="/scratch/" chk=000085454-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 000085454 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 16 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 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 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 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| 0.000205 0.000055 0.035082 0.014817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.194869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 679.4791211474 152 352 152 46 46 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 28 28 28 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 0 152.1058 AuxInfo=1/0/N:12,11,7,3,5,4,8,10,9,6,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;s1s7;s2s5;s6s9;s7;s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846642 0.000000 3.716102 3.706747 0.000000 2.398557 4.253097 1.545526 0.000000 4.283030 2.450018 1.544861 2.547854 0.000000 1.386980 3.642866 2.520364 1.512922 2.904486 0.000000 2.427917 6.670847 6.132421 4.802318 6.617605 3.733720 0.000000 1.486072 5.143674 4.960191 3.792895 5.247824 2.468824 1.528592 0.000000 3.792843 1.272124 2.561445 2.980984 1.536169 2.488005 5.855021 4.363886 0.000000 2.455149 2.394626 2.884758 2.544881 2.566960 1.378373 4.390583 2.895051 1.469931 0.000000 3.825016 7.430273 7.469602 6.222744 7.788537 5.001269 1.547410 2.547182 6.816648 5.363172 0.000000 4.994842 8.943738 8.693592 7.357124 9.148824 6.287897 2.567314 3.924751 8.272850 6.807532 1.543611 0.000000 4.551355 4.580830 1.105604 2.183094 2.188953 3.470784 6.960665 5.894192 3.514373 3.947926 8.365282 9.513355 0.000000 3.935707 3.878630 1.107043 2.176931 2.177740 2.849256 6.237829 5.082639 2.861243 3.116726 7.523612 8.744154 1.780876 0.000000 2.833813 4.683228 2.191340 1.109478 2.886494 2.144885 5.091456 4.190801 3.455472 3.109169 6.519935 7.589679 2.473497 3.093066 0.000000 2.485056 5.216922 2.205075 1.105101 3.513718 2.141564 4.679154 3.950024 3.956418 3.364397 6.175440 7.151806 2.585935 2.479628 1.774310 0.000000 5.293012 2.591780 2.208140 3.518965 1.103888 3.913006 7.607875 6.209239 2.151553 3.429539 8.737728 10.123969 2.573324 2.510059 3.900723 4.374759 0.000000 4.604553 2.924723 2.188064 2.845567 1.110416 3.303372 6.900724 5.581763 2.149416 3.066688 8.081960 9.411478 2.502135 3.096277 2.741347 3.881050 1.777199 0.000000 2.650040 7.079398 6.287187 4.832164 6.799747 3.964357 1.106834 2.161304 6.188501 4.775757 2.187388 2.806144 7.005779 6.556774 4.886770 4.700949 7.851566 6.921819 0.000000 2.636938 7.106599 6.142955 4.843978 6.847605 3.966627 1.106787 2.160887 6.214273 4.780682 2.186618 2.806422 6.917718 6.108510 5.263713 4.485027 7.795502 7.238588 1.778799 0.000000 2.121008 4.893088 5.066856 4.152486 5.298160 2.756786 2.192694 1.108698 4.259418 2.848917 2.820046 4.255577 6.083111 4.974168 4.769083 4.308648 6.136608 5.816074 3.097338 2.530952 0.000000 2.121573 4.848172 5.225786 4.119534 5.221175 2.737284 2.194663 1.108702 4.211805 2.831109 2.834122 4.265630 6.165789 5.506454 4.323902 4.516561 6.195537 5.396540 2.524850 3.097986 1.802038 0.000000 2.774817 2.612233 3.960571 3.550851 3.541813 2.172762 4.132500 2.612003 2.180826 1.094453 4.820558 6.335609 5.035297 4.077684 4.074854 4.265022 4.294471 4.002390 4.657913 4.650290 2.359758 2.374012 0.000000 4.129671 7.283533 7.572910 6.476314 7.853395 5.172859 2.183990 2.778788 6.776704 5.360801 1.109025 2.179943 8.533083 7.483353 6.932522 6.438403 8.718769 8.275386 3.100790 2.539158 2.594106 3.167969 4.704731 0.000000 4.138207 7.255266 7.690178 6.467816 7.811135 5.170830 2.184483 2.778284 6.751873 5.355233 1.108971 2.180310 8.604794 7.852903 6.651771 6.591200 8.768097 7.999654 2.542090 3.100550 3.146928 2.609424 4.710370 1.776135 0.000000 5.142773 9.312875 8.747464 7.430306 9.361498 6.472725 2.830663 4.248925 8.572917 7.106604 2.197799 1.106047 9.529120 8.698389 7.751409 7.072438 10.310790 9.706543 3.165146 2.617590 4.474626 4.826669 6.722123 2.546239 3.106890 0.000000 5.153458 9.292737 8.853620 7.427015 9.329204 6.474600 2.834410 4.251298 8.555851 7.105052 2.198334 1.106035 9.597939 9.023731 7.504310 7.217094 10.355967 9.474679 2.621433 3.171647 4.819989 4.480043 6.728032 3.106954 2.545244 1.786001 0.000000 5.941659 9.568955 9.622748 8.330197 9.986508 7.177367 3.531278 4.741401 9.006402 7.558890 2.200536 1.104995 10.484025 9.649602 8.575902 8.176811 10.937479 10.257021 3.822677 3.820913 4.943633 4.958721 6.967866 2.523074 2.525561 1.786873 1.786625 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:12,11,7,3,5,4,8,10,9,6,2,1/CRV:8.3,9.3,10.3,11.1/rA:28OO1CCCC3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;;s1s7;s2s5;s6s9;s7;s11;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2124452 0.3321557 0.2938239 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= 5460 NPrTT= 27328 LenC2= 4948 LenP2D= 16629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.49D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.092465084784 -540.188427762708 -0.095962677924 -540.230813337561 -0.042385574853 -539.819702024885 0.411111312676 -540.363549124836 -0.543847099950 -540.390809311031 -0.027260186196 -540.391936276772 -0.001126965741 -540.392044053144 -0.000107776372 -540.392063323791 -0.000019270647 -540.392065109023 -0.000001785232 -540.392129188114 -0.000064079091 -540.392129206174 -0.000000018060 -540.392129243891 -0.000000037717 -540.392129334978 -0.000000091086 -540.392129343079 -0.000000008101 -540.392129343290 -0.000000000211 -540.392129343317 -0.000000000028 -540.392129343326 -0.000000000008 -540.392129343 18 5.376459108555e+02 -2.617975646698e+03 8.604584853517e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409955. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 2.08D+02 1.08D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 6.57D+01 1.75D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.95D-01 3.72D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 5.47D-05 7.19D-04. 39 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 3.10D-09 5.43D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 2.11D-13 3.49D-08. 1 vectors produced by pass 6 Test12= 5.60D-15 1.15D-09 XBig12= 1.54D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.121 10.856 115.829 0.486 -1.859 79.036 226.475 57.958 241.970 -0.769 -8.140 131.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.900S 2017-06-14T07:25:04.000+02:00 -18.81071 -18.72917 -9.98356 -9.97110 -9.96298 -9.91502 -9.90751 -9.90623 -9.90603 -9.89884 -9.89802 -9.89102 -0.98611 -0.92165 -0.76456 -0.73387 -0.68746 -0.67315 -0.65043 -0.59094 -0.55417 -0.53544 -0.52614 -0.47240 -0.46397 -0.44931 -0.42226 -0.41120 -0.40099 -0.38845 -0.37989 -0.36748 -0.35961 -0.34952 -0.34428 -0.33012 -0.32385 -0.30755 -0.30728 -0.29939 -0.29545 -0.28952 -0.28855 -0.28810 -0.20980 -0.18088 -0.07074 0.02530 0.03865 0.07463 0.07856 0.09130 0.10912 0.11586 0.12006 0.12585 0.13657 0.13957 0.14177 0.15527 0.15897 0.16538 0.16944 0.16967 0.17389 0.18023 0.18142 0.19537 0.21032 0.21883 0.22543 0.22765 0.23492 0.24737 0.25450 0.26382 0.27587 0.27747 0.28588 0.28979 0.29824 0.30700 0.31677 0.32091 0.33368 0.34551 0.36197 0.36913 0.37571 0.38704 0.39275 0.42207 0.42734 0.43830 0.44846 0.45645 0.46475 0.48308 0.49169 0.50413 0.51653 0.54316 0.55107 0.59627 0.62940 0.64932 0.71164 0.78396 0.78877 0.82560 0.82717 0.84890 0.87106 0.88213 0.90523 0.92870 0.94639 0.95252 0.97791 0.98416 0.98878 1.01457 1.05099 1.07298 1.07605 1.08962 1.11070 1.12070 1.12800 1.15072 1.15527 1.16768 1.22293 1.23755 1.31038 1.33855 1.39069 1.42745 1.69201 1.80056 22.34166 22.47718 22.53126 22.56414 22.56855 22.63036 22.63981 22.64911 22.65685 22.71051 41.54045 41.58329 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 O 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 -0.255645 -0.248794 -0.406954 -0.504271 -0.495694 0.387759 -0.378507 -0.296365 0.163979 -0.481799 -0.343199 -0.685213 0.213530 0.220197 0.235844 0.244017 0.246757 0.225088 0.210494 0.210611 0.213791 0.215353 0.270441 0.196396 0.196624 0.212516 0.212625 0.220421 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.255645 -0.248794 0.026773 -0.024410 -0.023850 0.387759 0.042598 0.132779 0.163979 -0.211359 0.049820 -0.039651 0.00000 -1.30798031e+00 -1.26677592e+00 8.39516512e-02 1.56121030e+02 1.08558650e+01 1.15829471e+02 4.86125275e-01 -1.85933009e+00 7.90360733e+01 -11.0303 -9.0272 -0.0007 0.0005 0.0007 7.6617 36.7524 57.2088 68.4319 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 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 36.6713 57.0381 68.3096 93.6187 116.0779 164.1036 186.4280 193.1439 232.2713 240.4311 267.9319 363.3406 422.9538 437.1913 474.3469 506.9567 533.1954 586.5705 642.0544 741.9485 753.8275 808.4247 842.6532 865.0351 877.7357 894.2033 909.9132 938.7647 943.8797 964.3536 1039.7596 1055.7698 1075.8521 1083.3792 1122.6139 1130.8189 1145.1602 1167.8459 1195.9945 1213.5237 1238.7634 1271.5637 1273.4512 1279.9908 1288.7986 1310.2305 1316.2668 1342.3276 1347.8754 1363.2251 1387.7921 1394.1537 1440.9583 1453.4767 1469.2318 1472.2886 1473.8220 1478.3180 1480.9137 1490.6845 1576.2454 1609.2813 2964.8283 2969.8775 2972.0695 2976.6995 2977.0653 2995.4406 2996.3661 3012.6763 3024.9733 3050.1273 3058.2629 3061.9911 3069.0296 3075.7635 3078.2393 3161.3353 3.2785 1.8207 3.8025 2.5575 2.6246 2.5070 3.8807 4.4262 1.1532 2.1717 2.9319 3.5834 2.9614 4.1370 3.2347 3.7789 3.1734 3.6164 3.7144 1.0764 2.3451 1.1499 1.6359 1.8831 2.1715 2.3966 1.8609 1.1613 3.5114 2.5303 3.3328 2.0020 1.7657 2.1830 2.3536 1.2858 1.4687 2.2184 2.0484 1.3621 1.2591 1.7984 1.2835 1.1609 1.0767 1.6496 1.5875 1.6132 1.5138 1.5840 1.7720 1.3045 1.0893 1.0953 1.0795 1.0693 1.0884 1.0427 1.0666 1.0917 9.7151 6.5458 1.0560 1.0587 1.0668 1.0655 1.0364 1.0591 1.0611 1.1004 1.1063 1.0942 1.1004 1.1048 1.0965 1.1018 1.0994 1.0909 0.0026 0.0035 0.0105 0.0132 0.0208 0.0398 0.0795 0.0973 0.0367 0.0740 0.1240 0.2787 0.3121 0.4659 0.4288 0.5722 0.5316 0.7331 0.9022 0.3491 0.7852 0.4428 0.6844 0.8302 0.9857 1.1291 0.9077 0.6030 1.8432 1.3864 2.1229 1.3148 1.2041 1.5096 1.7476 0.9687 1.1348 1.7827 1.7263 1.1818 1.1384 1.7132 1.2263 1.1206 1.0537 1.6684 1.6205 1.7126 1.6204 1.7343 2.0108 1.4939 1.3326 1.3634 1.3730 1.3657 1.3930 1.3426 1.3782 1.4293 14.2215 9.9879 5.4693 5.5018 5.5522 5.5624 5.4122 5.5991 5.6132 5.8843 5.9645 5.9975 6.0639 6.1031 6.0852 6.1412 6.1379 6.4237 0.0003 1.4267 1.4492 1.9863 1.1149 0.4410 3.8751 4.5624 0.1146 1.6374 0.9734 4.1397 2.7217 2.7533 3.0965 5.8436 3.7139 12.5570 7.3719 10.7237 6.5289 1.5094 10.0800 20.0317 19.2758 8.4007 22.7987 0.0937 58.6079 2.2669 12.3092 3.0079 5.7404 6.5860 32.4057 57.7476 7.1644 215.7746 29.7530 0.0409 25.5525 22.2916 1.8516 0.1916 0.1656 9.2764 38.0953 47.8095 5.6684 65.9221 11.6780 14.6760 13.4762 21.8541 2.0606 0.8299 14.7830 13.5377 8.9315 21.8192 123.9440 406.0443 6.2801 36.4623 15.2440 16.8473 31.7069 37.0684 39.6625 10.9074 5.2834 22.1757 37.5551 16.0387 22.6696 108.2133 46.2984 9.5481 8 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 0.00 0.01 0.17 0.01 0.00 -0.04 -0.05 0.00 -0.11 0.01 0.00 0.03 0.02 -0.01 -0.16 0.00 0.01 0.10 0.00 0.00 0.04 0.00 0.01 0.18 0.01 0.00 -0.03 0.00 0.01 0.09 0.00 0.00 0.00 0.00 -0.02 -0.25 -0.03 -0.01 -0.18 -0.16 0.01 -0.11 0.11 0.01 0.02 -0.05 0.00 0.07 -0.03 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