Gaussian 09 GINC-KIMIK2075 CBGUSER 000216198 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.13879999999983 0 1 AuxInfo=1/0/N:17,15,18,9,14,11,10,8,19,16,12,13,7,6,5,4,2,1,3/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:35OO1O1OONNCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s7;s2s6s11;s1s3s8;s10;s10;s4s14;s11;s15;s5s16s18;s8;s9;s9;s6;s11;s14;s15;s17;s17;s17;s18;s7;s7;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20940.inp" -scrdir="/scratch/" chk=000216198.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216198 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 14 14 15 15 16 17 17 17 18 18 13 33 12 13 16 34 19 35 8 12 23 11 31 32 9 13 20 10 21 22 14 15 12 17 24 16 25 18 26 19 27 28 29 19 30 1.3777 0.9951 1.2152 1.2038 1.3702 0.9989 1.3733 0.9905 1.4746 1.404 1.0188 1.4913 1.0188 1.0241 1.5447 1.5316 1.1353 1.5042 1.1113 1.1112 1.4088 1.3957 1.545 1.529 1.1225 1.3919 1.0881 1.4045 1.0884 1.4243 1.0978 1.1014 1.0949 1.3929 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 13 16 19 8 8 12 11 11 31 6 6 6 9 9 13 8 8 8 10 10 21 9 9 14 7 7 7 12 12 17 2 2 6 1 1 3 10 10 16 10 10 18 4 4 14 11 11 11 27 27 28 15 15 19 5 5 16 1 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 33 34 35 12 23 23 31 32 32 9 13 20 13 20 20 10 21 22 21 22 22 14 15 15 12 17 24 17 24 24 6 11 11 3 8 8 16 25 25 18 26 26 14 19 19 27 28 29 28 29 29 19 30 30 16 18 18 112.6947 110.5502 111.0974 119.9664 115.6545 121.7272 109.8597 110.4091 106.5238 112.9718 108.2143 108.8945 108.7853 109.7101 108.1443 111.0479 110.3739 109.3788 110.346 110.5345 104.992 119.3163 120.6563 120.0232 106.091 114.6788 107.073 108.3902 111.4084 109.2078 121.3185 123.6311 115.0109 120.2048 110.7126 129.0676 119.7092 120.6928 119.5853 120.6108 120.525 118.8628 123.0743 116.8193 120.1063 111.5641 111.5612 111.996 106.3183 107.2716 107.8375 119.6734 119.7994 120.524 116.106 124.0441 119.8499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 35 35 12 12 12 23 23 23 8 8 23 23 31 31 31 32 32 32 6 6 6 13 13 13 20 20 20 6 6 9 9 20 20 8 8 21 21 22 22 9 9 15 15 9 9 14 14 7 7 17 17 24 24 7 7 7 12 12 12 24 24 24 10 10 25 25 10 10 26 26 4 4 14 14 15 15 30 30 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 13 13 16 16 19 19 8 8 8 8 8 8 12 12 12 12 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 8 14 19 16 18 9 13 20 9 13 20 2 11 2 11 12 17 24 12 17 24 10 21 22 10 21 22 10 21 22 1 3 1 3 1 3 14 15 14 15 14 15 16 25 16 25 18 26 18 26 2 6 2 6 2 6 27 28 29 27 28 29 27 28 29 4 19 4 19 19 30 19 30 5 18 5 18 5 16 5 16 -2.0795 179.2063 -6.647 173.4286 -178.5753 1.3662 105.0513 -134.4382 -17.1068 -56.8138 63.6967 -178.972 12.3006 -169.9057 173.0399 -9.1664 171.2803 51.6828 -69.6414 54.0837 -65.5139 173.1619 -68.9824 53.7231 168.7566 170.8335 -66.461 48.5725 52.7174 175.4229 -69.5436 -49.6207 131.8105 73.4661 -105.1027 -167.4333 13.9979 77.3711 -101.8757 -45.3506 135.4027 -161.0415 19.7117 -177.6806 1.0189 1.571 -179.7295 179.0266 -0.5426 -0.2149 -179.7841 -76.0946 106.1691 47.5367 -130.1996 167.7183 -10.018 -176.8413 64.4071 -56.5796 64.851 -53.9006 -174.8873 -56.6935 -175.4451 63.5682 178.1655 -1.9125 -0.5485 179.3735 -0.7913 179.8564 178.7849 -0.5674 0.782 -179.1621 -179.1448 0.9112 -179.4939 0.4455 -0.1464 179.793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9647 LenP2D= 31229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.95D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00380 0.00392 0.00493 0.00578 0.00917 0.01075 0.01275 0.01656 0.01917 0.01957 0.01985 0.02003 0.02037 0.02075 0.02098 0.02125 0.02202 0.02344 0.03154 0.03754 0.03979 0.04415 0.04536 0.04854 0.04889 0.05309 0.05559 0.05595 0.05637 0.05952 0.06432 0.07506 0.08123 0.09106 0.13502 0.15121 0.15637 0.15954 0.15982 0.15987 0.15999 0.16006 0.16029 0.16121 0.16200 0.16405 0.17103 0.17580 0.17793 0.19290 0.21257 0.22155 0.22408 0.23246 0.23994 0.24365 0.24674 0.24937 0.25061 0.25644 0.27642 0.28220 0.29197 0.29392 0.30811 0.31360 0.31725 0.32455 0.32474 0.33527 0.33764 0.33886 0.34186 0.34711 0.34960 0.35113 0.35491 0.37829 0.38466 0.40348 0.42412 0.43527 0.43705 0.44249 0.44526 0.44866 0.45720 0.45861 0.46948 0.48339 0.48602 0.49401 0.50418 0.75548 0.82322 0.97849 1.26990 3.48231 RFO step: Lambda=-7.58046564D-08. 1 2 0.00062827 0.00000020 0.00000020 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A56 A57 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 2.66111 1.88022 2.39721 2.35543 2.62054 1.98985 2.65466 1.87118 2.77208 2.60701 1.93195 2.83276 1.94709 1.95883 3.00201 2.87707 2.08401 2.86839 2.09410 2.08885 2.67801 2.67241 2.92714 2.92858 2.09212 2.67102 2.07015 2.67455 2.07099 2.69774 2.08882 2.08696 2.08964 2.67235 2.07635 1.91157 1.88296 1.91804 2.13968 2.03866 2.09003 1.94315 1.88704 1.92044 1.94866 1.95704 1.87762 1.88687 1.89519 1.89707 1.95256 1.87403 1.87472 1.94739 1.93346 1.87809 2.09406 2.12530 2.06150 1.84679 1.97425 1.88606 1.92031 1.92306 1.91215 2.16342 2.09753 2.02223 2.13616 1.94349 2.20088 2.13849 2.10084 2.04323 2.09643 2.09816 2.08858 2.10778 2.11301 2.06168 1.94255 1.92089 1.92961 1.88810 1.88232 1.89909 2.11270 2.08768 2.08196 2.05045 2.14630 2.08600 -0.01145 -3.07924 -0.75292 2.34748 -3.13352 -0.02383 1.74530 -2.41737 -0.33242 -1.21146 0.90906 2.99401 0.23949 -2.89794 -3.09218 0.05357 2.82449 0.72098 -1.39911 0.71297 -1.39054 2.77256 -1.08584 1.05639 3.07200 3.03668 -1.10427 0.91134 0.98141 3.12365 -1.14393 -0.51520 2.70352 1.64040 -1.42406 -2.58872 0.63000 1.20818 -1.85886 -0.89175 2.32439 -2.98379 0.23235 -2.94939 0.15312 0.12035 -3.06032 3.05857 -0.07637 -0.00981 3.13843 -0.75783 2.37977 1.38047 -1.76512 -2.79255 0.34505 -3.12122 1.06888 -1.02961 1.10081 -0.99228 -3.09076 -1.01590 -3.10898 1.07571 2.94811 -0.15347 -0.15561 3.02599 -0.06302 3.12308 3.07195 -0.02513 0.08554 -3.02530 -3.09619 0.07616 -3.08017 0.02890 0.01707 3.12613 -0.00007 -0.00002 -0.00010 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00008 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00004 -0.00006 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 -0.00032 -0.00010 0.00002 0.00024 -0.00004 -0.00002 0.00016 0.00018 0.00009 0.00015 -0.00013 -0.00007 0.00020 0.00014 0.00018 0.00012 2.66092 1.88019 2.39708 2.35543 2.62051 1.99011 2.65462 1.87117 2.77203 2.60700 1.93195 2.83281 1.94710 1.95881 3.00205 2.87717 2.08396 2.86833 2.09407 2.08887 2.67800 2.67235 2.92707 2.92854 2.09211 2.67100 2.07018 2.67452 2.07099 2.69770 2.08884 2.08697 2.08965 2.67232 2.07635 1.91170 1.88275 1.91795 2.13950 2.03871 2.09015 1.94311 1.88712 1.92053 1.94856 1.95723 1.87772 1.88689 1.89510 1.89694 1.95237 1.87398 1.87475 1.94744 1.93359 1.87813 2.09402 2.12534 2.06152 1.84672 1.97429 1.88604 1.92027 1.92306 1.91223 2.16348 2.09742 2.02229 2.13605 1.94368 2.20081 2.13845 2.10083 2.04327 2.09643 2.09816 2.08857 2.10778 2.11301 2.06168 1.94256 1.92088 1.92962 1.88809 1.88233 1.89908 2.11267 2.08769 2.08197 2.05044 2.14628 2.08603 -0.01125 -3.07915 -0.75418 2.34599 -3.13401 -0.02437 1.74513 -2.41746 -0.33249 -1.21158 0.90902 2.99399 0.24005 -2.89785 -3.09167 0.05360 2.82418 0.72073 -1.39947 0.71251 -1.39093 2.77205 -1.08599 1.05614 3.07179 3.03635 -1.10470 0.91095 0.98127 3.12340 -1.14413 -0.51465 2.70397 1.64095 -1.42361 -2.58832 0.63029 1.20885 -1.85834 -0.89091 2.32508 -2.98312 0.23287 -2.94933 0.15283 0.12056 -3.06047 3.05858 -0.07656 -0.00995 3.13810 -0.75764 2.38042 1.38064 -1.76449 -2.79229 0.34577 -3.12130 1.06881 -1.02967 1.10082 -0.99225 -3.09073 -1.01592 -3.10899 1.07571 2.94780 -0.15357 -0.15559 3.02623 -0.06305 3.12306 3.07212 -0.02496 0.08563 -3.02515 -3.09631 0.07609 -3.07997 0.02904 0.01725 3.12626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.002203 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.065801e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 14 14 15 15 16 17 17 17 18 18 13 33 12 13 16 34 19 35 8 12 23 11 31 32 9 13 20 10 21 22 14 15 12 17 24 16 25 18 26 19 27 28 29 19 30 1.4082 0.995 1.2686 1.2464 1.3867 1.053 1.4048 0.9902 1.4669 1.3796 1.0223 1.499 1.0304 1.0366 1.5886 1.5225 1.1028 1.5179 1.1081 1.1054 1.4171 1.4142 1.549 1.5497 1.1071 1.4134 1.0955 1.4153 1.0959 1.4276 1.1054 1.1044 1.1058 1.4141 1.0988 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 13 16 19 8 8 12 11 11 31 6 6 6 9 9 13 8 8 8 10 10 21 9 9 14 7 7 7 12 12 17 2 2 6 1 1 3 10 10 16 10 10 18 4 4 14 11 11 11 27 27 28 15 15 19 5 5 16 1 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 33 34 35 12 23 23 31 32 32 9 13 20 13 20 20 10 21 22 21 22 22 14 15 15 12 17 24 17 24 24 6 11 11 3 8 8 16 25 25 18 26 26 14 19 19 27 28 29 28 29 29 19 30 30 16 18 18 109.525 107.8856 109.8955 122.5945 116.8068 119.7498 111.3342 108.1196 110.0329 111.6502 112.1304 107.5797 108.1096 108.5861 108.6939 111.8732 107.3742 107.4134 111.5774 110.7789 107.6064 119.981 121.7707 118.1153 105.813 113.1165 108.0635 110.0255 110.1833 109.5582 123.9548 120.1796 115.8651 122.3928 111.354 126.1013 122.5263 120.3693 117.0687 120.1167 120.2156 119.6666 120.7669 121.0667 118.1258 111.3 110.059 110.5584 108.1801 107.8492 108.8099 121.0488 119.6152 119.2875 117.4821 122.9741 119.5189 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 33 33 34 34 35 35 12 12 12 23 23 23 8 8 23 23 31 31 31 32 32 32 6 6 6 13 13 13 20 20 20 6 6 9 9 20 20 8 8 21 21 22 22 9 9 15 15 9 9 14 14 7 7 17 17 24 24 7 7 7 12 12 12 24 24 24 10 10 25 25 10 10 26 26 4 4 14 14 15 15 30 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 13 13 16 16 19 19 8 8 8 8 8 8 12 12 12 12 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 8 14 19 16 18 9 13 20 9 13 20 2 11 2 11 12 17 24 12 17 24 10 21 22 10 21 22 10 21 22 1 3 1 3 1 3 14 15 14 15 14 15 16 25 16 25 18 26 18 26 2 6 2 6 2 6 27 28 29 27 28 29 27 28 29 4 19 4 19 19 30 19 30 5 18 5 18 5 16 5 -0.656 -176.4277 -43.1393 134.5006 -179.5377 -1.3656 99.9981 -138.505 -19.0461 -69.4116 52.0853 171.5442 13.7218 -166.04 -177.1689 3.0694 161.8316 41.3091 -80.1629 40.8504 -79.6721 158.8559 -62.2142 60.5267 176.0129 173.9892 -63.2699 52.2162 56.2308 178.9717 -65.5421 -29.5189 154.9004 93.9879 -81.5928 -148.3229 36.0964 69.2237 -106.5051 -51.0936 133.1776 -170.9586 13.3126 -168.9876 8.7732 6.8957 -175.3436 175.2432 -4.3755 -0.5623 179.819 -43.4205 136.3509 79.0948 -101.1338 -160.0014 19.77 -178.8329 61.2421 -58.9924 63.0718 -56.8532 -177.0877 -58.2066 -178.1316 61.6339 168.9145 -8.7932 -8.9159 173.3764 -3.6107 178.9391 176.01 -1.4401 4.901 -173.3368 -177.3985 4.3637 -176.4805 1.6559 0.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13879999999983 AuxInfo=1/0/N:17,15,18,9,14,11,10,8,19,16,12,13,7,6,5,4,2,1,3/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:35OO1O1OONNCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s7;s2s6s11;s1s3s8;s10;s10;s4s14;s11;s15;s5s16s18;s8;s9;s9;s6;s11;s14;s15;s17;s17;s17;s18;s7;s7;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768719 0.000000 2.239602 4.619152 0.000000 7.189290 4.746088 7.928167 0.000000 8.472415 5.667061 8.613749 2.646826 0.000000 2.726349 2.285058 3.485666 4.992201 6.430639 0.000000 5.911566 3.050260 6.785922 3.237778 5.365462 3.346597 0.000000 2.395055 2.793404 2.473617 5.463208 6.372976 1.474576 4.540707 0.000000 3.009685 3.797089 3.390508 4.941798 5.679177 2.517610 4.941055 1.544689 0.000000 4.415326 3.613001 4.675736 3.698230 4.175623 3.086224 4.430317 2.513530 1.504241 0.000000 4.975304 2.437898 5.795202 4.504473 6.420539 2.488465 1.491300 3.862522 4.679275 4.592292 0.000000 4.081759 1.215178 4.492991 4.537210 5.966560 1.403990 2.426569 2.492739 3.481622 3.509056 1.545009 0.000000 1.377682 3.982223 1.203790 6.923495 7.856263 2.435560 5.774146 1.531579 2.501098 3.839193 4.851979 3.622237 0.000000 4.965155 3.569145 5.628739 2.428237 3.657213 3.132617 3.372440 3.220029 2.514456 1.408755 3.895502 3.246391 4.632514 0.000000 5.478988 4.239002 5.265765 4.165628 3.704501 4.253617 5.402400 3.450939 2.520289 1.395736 5.657385 4.484343 4.681324 2.429052 0.000000 6.339213 4.134394 6.861119 1.370183 2.373978 4.303532 3.552769 4.453506 3.793181 2.421886 4.477055 4.047026 5.927876 1.391893 2.797128 0.000000 5.925212 2.904983 6.458858 5.665797 7.390834 3.602316 2.542828 4.884036 5.939157 5.879110 1.529013 2.493091 5.704533 5.280415 6.802387 5.717405 0.000000 6.768464 4.757463 6.588839 3.659670 2.442894 5.202888 5.540325 4.647834 3.813873 2.432483 6.099540 5.123545 5.988208 2.815794 1.404472 2.437925 7.176288 0.000000 7.136466 4.709064 7.285300 2.380523 1.373281 5.224960 4.737147 5.055986 4.308829 2.804803 5.590205 4.938662 6.517386 2.440224 2.418590 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0.97634 0.82520 1.14426 1.05995 1.20648 0.33533 0.29856 0.34278 1.13226 0.85946 0.94638 0.89443 1.19497 1.08723 1.18736 0.40036 0.32269 0.39207 1.13228 0.85945 0.94922 0.88977 1.07310 1.21106 1.18342 0.29608 0.42524 0.37949 1.15921 0.83107 0.82483 0.74415 1.16834 0.93973 0.99081 0.47923 0.10773 0.16497 1.15941 0.83100 0.84208 0.80193 0.94869 1.04369 1.06164 0.24296 0.31952 0.33766 1.17434 0.81403 0.73167 0.60820 0.86587 0.78069 0.95487 0.03723 -0.01969 0.21442 1.17424 0.81410 0.72033 0.71835 0.86121 0.90757 0.91737 0.08425 0.21829 0.23057 1.17432 0.81394 0.75233 0.36036 0.87425 0.88098 0.85814 -0.09378 -0.18625 -0.05779 1.17437 0.81412 0.73137 0.58865 0.80397 0.87181 0.91273 0.05015 0.10163 0.19739 1.17452 0.81393 0.79332 0.23408 0.73748 0.89466 0.86368 0.14399 0.04481 0.03272 1.17461 0.81380 0.80993 0.22624 0.85771 0.81005 0.78674 0.14383 0.14552 0.07942 1.17426 0.81397 0.74363 0.53310 0.88965 0.89545 0.87707 0.17480 0.14996 0.26573 1.17433 0.81405 0.74730 0.54693 0.88092 0.90043 0.85681 0.12700 0.22922 0.18397 1.17435 0.81394 0.77118 0.29756 0.92290 0.79015 0.85688 0.07201 0.06077 0.08058 1.17422 0.81431 0.72669 0.67907 0.91359 0.89413 0.91828 0.21656 0.18964 0.18512 1.17429 0.81411 0.74462 0.51183 0.90472 0.88126 0.86828 0.17096 0.07906 0.21402 1.17435 0.81396 0.77135 0.30656 0.79422 0.89143 0.88398 0.04739 0.06454 0.11345 0.49052 0.19768 0.50950 0.26066 0.51011 0.25659 0.49335 0.19365 0.51261 0.26772 0.51622 0.23022 0.51974 0.24428 0.51153 0.25933 0.50674 0.24099 0.51434 0.26908 0.51804 0.25918 0.50900 0.21204 0.49947 0.19556 0.46921 0.14421 0.47186 0.16031 0.48466 0.16148 1.8224 0.6741 -2.9738 3.5523 -109.3026 -101.1944 -109.1798 11.6944 -21.9125 -1.3424 -2.7436 5.3645 -2.6208 11.6944 -21.9125 -1.3424 -28.4149 35.3582 -4.1987 4.0601 -37.3431 12.6625 -32.3225 -7.7890 -26.4070 30.4440 -3543.6528 -2342.9856 -556.1470 256.3400 -297.5563 207.3533 37.6178 84.0448 21.2071 -1131.3465 -625.0518 -493.9806 112.7275 -55.5645 30.3372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13879999999983 AuxInfo=1/0/N:17,15,18,9,14,11,10,8,19,16,12,13,7,6,5,4,2,1,3/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:35OO1O1OONNCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s7;s2s6s11;s1s3s8;s10;s10;s4s14;s11;s15;s5s16s18;s8;s9;s9;s6;s11;s14;s15;s17;s17;s17;s18;s7;s7;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766001 0.000000 2.327504 4.936326 0.000000 7.070737 4.190552 7.759652 0.000000 8.614688 5.379442 8.596450 2.794001 0.000000 2.676176 2.338244 3.637664 4.640148 6.316978 0.000000 6.151287 2.778516 7.099968 2.674197 4.945697 3.572439 0.000000 2.421222 2.897014 2.471403 5.310148 6.419676 1.466920 4.740000 0.000000 3.266709 3.854221 3.227338 4.952450 5.769956 2.528835 5.204735 1.588597 0.000000 4.616479 3.605140 4.582120 3.736827 4.259154 3.052401 4.562193 2.573770 1.517884 0.000000 4.864032 2.446256 6.054649 3.702673 5.991870 2.483351 1.499031 3.861424 4.617763 4.426331 0.000000 3.979966 1.268550 4.713747 3.983265 5.717203 1.379571 2.431438 2.497075 3.456236 3.424568 1.548978 0.000000 1.408200 4.136343 1.246441 6.764307 7.906558 2.480418 6.024426 1.522478 2.518960 3.877541 4.922986 3.680222 0.000000 5.062129 3.418489 5.545391 2.434373 3.705443 3.011229 3.470472 3.215090 2.542062 1.417140 3.571539 3.031738 4.617501 0.000000 5.757351 4.250809 5.228570 4.228600 3.764590 4.263051 5.398860 3.573943 2.562086 1.414177 5.508402 4.437810 4.797903 2.428379 0.000000 6.404767 3.812008 6.790760 1.386729 2.421225 4.121430 3.303066 4.434166 3.852646 2.481962 3.973818 3.713798 5.907719 1.413445 2.847878 0.000000 5.333838 3.178464 6.602650 5.105842 7.343589 3.398473 2.544189 4.770960 5.827839 5.831430 1.549739 2.538716 5.540736 5.095083 6.885112 5.474200 0.000000 6.991057 4.659763 6.563746 3.727499 2.477028 5.152146 5.352999 4.734931 3.854845 2.451848 5.837072 4.994799 6.079195 2.792295 1.415311 2.455030 7.243980 0.000000 7.276535 4.464885 7.246451 2.450338 1.404788 5.102769 4.428192 5.091304 4.368193 2.855318 5.185803 4.695798 6.555233 2.436850 2.463228 1.427580 6.621609 1.414147 0.000000 3.293807 2.449395 2.686880 5.428534 6.191696 2.084527 4.800277 1.102809 2.203771 2.778115 4.103419 2.571728 2.147185 3.517696 3.409713 4.503542 4.927876 4.474054 4.934333 0.000000 3.023529 4.542945 3.586706 5.163389 6.300686 2.759274 5.459529 2.191572 1.108149 2.183835 4.763099 3.864733 2.749727 2.813458 3.366282 4.207306 5.971276 4.568990 4.919108 3.095028 0.000000 3.624626 4.599772 2.927059 5.862335 6.286614 3.448918 6.223854 2.190092 1.105373 2.171700 5.652025 4.383586 2.657239 3.454777 2.672508 4.651160 6.797134 4.082965 4.896577 2.539509 1.786298 0.000000 2.401086 3.239878 3.981127 4.896629 6.853932 1.022343 3.847833 2.133007 2.895818 3.545943 2.612817 2.085214 2.738188 3.340057 4.886306 4.516991 3.454870 5.785800 5.645945 2.991318 2.716140 3.850535 0.000000 4.633929 3.319935 6.147631 3.744787 6.266183 2.570611 2.121779 3.982781 4.522860 4.433511 1.107103 2.192798 4.934407 3.484940 5.667326 4.050495 2.185427 6.071321 5.399536 4.491271 4.409117 5.607737 2.282991 0.000000 4.608285 3.540051 5.549381 2.635551 4.561542 2.618500 3.166186 3.204350 2.759675 2.185886 2.998668 2.773643 4.468269 1.095477 3.428565 2.146419 4.510163 3.885678 3.414434 3.761465 2.679366 3.815359 2.640544 2.630874 0.000000 5.872449 4.843989 4.937584 5.321413 4.648116 4.782987 6.347699 3.792825 2.787427 2.181937 6.332600 5.109410 4.768848 3.429580 1.095918 3.942824 7.627120 2.177050 3.449206 3.529302 3.656979 2.443024 5.435058 6.514502 4.348376 0.000000 4.689918 3.606731 6.123817 5.903989 8.142650 3.277674 3.500127 4.606479 5.798817 6.084022 2.206357 2.824863 5.083146 5.513507 7.224680 6.123359 1.105356 7.770744 7.289892 4.878659 5.853131 6.714950 3.172526 2.531394 4.846446 7.870123 0.000000 5.825660 2.938376 6.761184 5.436161 7.376439 3.819472 2.817133 5.023380 6.187785 6.123845 2.189832 2.754921 5.822894 5.495897 7.015104 5.751514 1.104371 7.305082 6.733089 4.938187 6.507694 7.078780 4.125582 3.100617 5.102101 7.704769 1.789746 0.000000 6.207075 4.152295 7.635178 5.346558 7.753651 4.342849 2.808131 5.765299 6.707782 6.621743 2.197276 3.506145 6.536262 5.719176 7.690695 5.956767 1.105788 7.938601 7.162936 5.980007 6.755041 7.722803 4.250233 2.542423 5.054083 8.504082 1.787141 1.797193 0.000000 7.896707 5.484964 7.231757 4.616982 2.725191 6.146502 6.290680 5.614331 4.737767 3.444262 6.844406 5.961549 6.889113 3.890887 2.178837 3.448403 8.206779 1.098757 2.174236 5.235060 5.497597 4.775944 6.825764 7.136654 4.983744 2.500831 8.753733 8.183003 8.910079 0.000000 6.939367 3.682348 8.026582 3.167686 5.509020 4.458223 1.030355 5.706288 6.190408 5.547644 2.105364 3.336453 6.927491 4.379966 6.373564 4.079062 2.656957 6.230321 5.187748 5.789501 6.371804 7.227120 4.611112 2.568968 3.995130 7.345534 3.699913 2.942387 2.505466 7.136823 0.000000 6.408111 2.284868 7.034781 2.931577 4.657400 3.758085 1.036569 4.733927 5.278871 4.555510 2.070766 2.450263 6.071994 3.654682 5.179564 3.353143 2.898737 5.048296 4.208840 4.553731 5.731676 6.203903 4.272866 2.949319 3.632065 6.071572 3.865989 2.776837 3.334281 5.888071 1.693470 0.000000 0.994969 5.663201 2.411238 8.057628 9.557109 3.655183 7.116119 3.288124 4.052002 5.480111 5.792241 4.928552 1.977257 6.010920 6.553406 7.369565 6.134286 7.840083 8.203376 4.063157 3.767041 4.214579 3.361159 5.547757 5.566678 6.554923 5.387535 6.605739 6.986235 8.704685 7.880627 7.366652 0.000000 6.568784 3.556913 7.415521 1.052985 3.656120 4.045141 1.645940 4.944981 4.887910 3.894826 2.719520 3.235016 6.357837 2.573587 4.605214 1.982096 4.072505 4.330375 3.194386 5.083232 5.085558 5.882727 4.276808 2.845772 2.476385 5.665889 4.904078 4.432561 4.295913 5.276725 2.182185 2.091985 7.560666 0.000000 9.184854 5.962321 8.941925 3.774725 0.990186 6.979203 5.826262 6.915016 6.208558 4.710534 6.834889 6.421529 8.366693 4.409431 3.930772 3.254512 8.164117 2.524481 1.975001 6.591986 6.818260 6.575976 7.578963 7.154566 5.354129 4.640435 8.944451 8.126105 8.626061 2.347001 6.413947 5.442464 10.098148 4.611843 0.000000 0.4828317 0.2852842 0.1985590 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= 214 214 215 215 215 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9670 LenP2D= 31414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.17D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -950.875315199283 -950.789369812400 0.085945386882 -951.151874503991 -0.362504691591 -951.144168978366 0.007705525625 -951.289582869176 -0.145413890809 -951.325616115295 -0.036033246120 -951.326248609307 -0.000632494012 -951.326616305831 -0.000367696523 -951.326637577381 -0.000021271550 -951.326839369811 -0.000201792430 -951.326838018052 0.000001351759 -951.326840155322 -0.000002137270 -951.326840186095 -0.000000030773 -951.326840239476 -0.000000053381 -951.326840245732 -0.000000006256 -951.326840246024 -0.000000000291 -951.326840246104 -0.000000000080 -951.326840246084 0.000000000020 -951.326840246 18 9.477309754085e+02 -5.218759175390e+03 1.823672555202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.16996471e-01 2.65213053e-01 -1.16996805e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002178795 0.008638295 -0.031058476 -0.020487904 0.004279928 0.067964755 0.027202707 -0.039524738 0.053695913 -0.002449128 0.022079797 -0.013738403 -0.020773044 0.010876171 0.007345423 -0.011108727 0.002221461 0.007958463 -0.002641530 0.000474891 -0.000662243 0.014341195 -0.002332422 0.013408531 -0.005477976 -0.009744601 -0.007428959 0.006132093 -0.004822706 -0.006669815 0.000887280 -0.005603378 -0.008004841 0.025903401 -0.010825838 -0.070486592 -0.025328570 0.030130999 -0.024790949 0.000734521 -0.005859707 0.000994235 -0.002528069 -0.005619966 0.006252505 -0.003804719 -0.006510824 0.007243989 0.003825861 0.005003052 0.007048848 0.002723591 -0.003903394 0.001461733 0.009366954 0.001913441 -0.007569813 0.003793495 0.001048722 -0.019780262 0.003573569 0.002162043 0.002524825 0.000871721 0.003322989 0.002303030 0.002711046 0.003278994 -0.002382116 -0.004070221 -0.001760381 0.008894834 0.001616292 0.002170608 -0.003296521 0.002281707 -0.004540776 0.001148640 0.005356758 -0.002560735 -0.000613237 -0.003436668 -0.001473627 0.001158598 -0.000706998 0.006030178 -0.004927414 -0.005083873 -0.002005593 0.004786719 0.000448231 0.009611238 -0.008448545 -0.004008829 -0.004625176 0.007501949 -0.002321105 -0.000279318 0.003933602 -0.000369292 -0.001873494 0.005313142 0.000647435 0.000623866 -0.001081546 0.070486592 0.014814193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.350901208902 -951.350924536766 -0.000023327864 -951.350923627871 0.000000908895 -951.350924749964 -0.000001122093 -951.350924824063 -0.000000074099 -951.350924835462 -0.000000011399 -951.350924836654 -0.000000001192 -951.350924836791 -0.000000000136 -951.350924836798 -0.000000000007 -951.350924837 9 9.469561302577e+02 -5.227818781522e+03 1.828592612098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832647 -18.787195 -18.778233 -18.750981 -18.732167 -14.047332 -14.020349 -10.056906 -10.018805 -9.974596 -9.968923 -9.952557 -9.944031 -9.921274 -9.912593 -9.905701 -9.899215 -9.894897 -9.890296 -1.036637 -0.966035 -0.957957 -0.957540 -0.915589 -0.870436 -0.841414 -0.767209 -0.733725 -0.695844 -0.676402 -0.657461 -0.616839 -0.606920 -0.572033 -0.556938 -0.549153 -0.523320 -0.502576 -0.489604 -0.481322 -0.454698 -0.439808 -0.434441 -0.429670 -0.425847 -0.419682 -0.408912 -0.401592 -0.387472 -0.382887 -0.375487 -0.367564 -0.364274 -0.353312 -0.351367 -0.346443 -0.338336 -0.336060 -0.329643 -0.309671 -0.302216 -0.296563 -0.286067 -0.271215 -0.261130 -0.249523 -0.231132 -0.225788 -0.217520 -0.197439 -0.166036 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0.00006 -0.00405 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13236 0.85940 0.95232 0.88650 1.09254 1.21440 1.13970 0.32615 0.45087 0.38473 1.13252 0.85917 0.97263 0.86156 1.05576 1.28982 1.03249 0.37677 0.44709 0.22660 1.13255 0.85912 0.98005 0.85074 1.19427 1.04667 1.13044 0.39637 0.26710 0.35262 1.13228 0.85947 0.94159 0.90311 1.18995 1.00974 1.25903 0.37004 0.27406 0.50566 1.13233 0.85940 0.95219 0.89853 1.05525 1.18200 1.20990 0.28949 0.41200 0.41289 1.15915 0.83112 0.82271 0.72470 1.15278 0.95010 1.01298 0.43918 0.09652 0.19414 1.15938 0.83106 0.82853 0.83657 1.03070 0.99861 1.03315 0.37296 0.28575 0.31436 1.17434 0.81404 0.73508 0.59651 0.86815 0.77528 0.96333 0.03838 -0.01776 0.21142 1.17429 0.81410 0.72199 0.72017 0.84720 0.90444 0.91274 0.09752 0.20693 0.22683 1.17435 0.81400 0.75045 0.37988 0.86770 0.88413 0.84644 -0.10928 -0.18317 -0.02084 1.17437 0.81412 0.73100 0.58536 0.80177 0.86224 0.92042 0.03131 0.09765 0.17727 1.17454 0.81394 0.79057 0.24303 0.74049 0.88097 0.85410 0.13224 0.07465 0.04430 1.17470 0.81380 0.81094 0.25194 0.83407 0.82757 0.75495 0.13829 0.12416 0.10601 1.17432 0.81394 0.74408 0.55232 0.88450 0.89201 0.86143 0.20874 0.13794 0.23778 1.17436 0.81408 0.74730 0.56018 0.87745 0.90311 0.83839 0.12175 0.22481 0.19851 1.17439 0.81401 0.76570 0.33242 0.90917 0.80189 0.83374 0.06066 0.05710 0.09493 1.17425 0.81429 0.72552 0.69383 0.88176 0.89257 0.93308 0.16158 0.19391 0.21760 1.17433 0.81414 0.74437 0.52699 0.90065 0.87980 0.85147 0.17110 0.06093 0.22612 1.17442 0.81396 0.76968 0.35512 0.79899 0.88290 0.85471 0.05203 0.04307 0.12404 0.50287 0.17956 0.51160 0.26702 0.51116 0.24411 0.49052 0.18759 0.51773 0.25101 0.51774 0.25042 0.51636 0.25259 0.50849 0.26521 0.50644 0.24845 0.50955 0.27036 0.51366 0.27612 0.49719 0.19777 0.48176 0.17338 0.47032 0.13976 0.43241 0.14199 0.48712 0.16546 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.438965 -0.254400 -0.209926 -0.444935 -0.403969 -0.383394 -0.691063 -0.158767 -0.626203 0.596338 -0.195520 0.251164 0.163565 -0.507059 -0.459949 0.155992 -0.688394 -0.349893 0.131088 0.317572 0.221382 0.244732 0.321881 0.231264 0.231840 0.231047 0.226301 0.245106 0.220092 0.210221 0.305046 0.344862 0.389923 0.425607 0.347414 0.00000 1.68977403e+00 3.48278356e-01 -8.09511426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2950 0.8852 -2.0576 4.8440 -106.1972 -102.9368 -113.0645 15.3937 -22.7088 1.7996 1.2023 4.4627 -5.6650 15.3937 -22.7088 1.7996 -9.1162 60.2378 -1.3220 8.1609 -51.9600 18.7907 -16.9664 -11.9776 -15.3920 19.6031 -3254.1350 -2414.9479 -482.8613 259.2554 -258.2336 329.9984 93.6761 90.9983 57.0706 -1164.2848 -641.1709 -510.5839 116.7301 -69.8720 64.4740 0 -951.3509248 9.952E-9 2.283E-5 0.8938594,3.3179265,-4.2117859,11.4448295,-16.8834502,1.3379946 C01 [X(C12H16N2O5)] 1.689774 0.3482784 -0.8095114 @ -0.000002716 -0.000059793 0.000075474 0.000038971 0.000026822 -0.000094337 0.000010787 -0.000002591 0.000002652 -0.000032560 -0.000001305 -0.000026815 0.000018025 0.000001808 0.000004206 0.000006978 0.000014648 -0.000034971 -0.000028595 -0.000004070 0.000025008 -0.000043549 0.000048925 0.000032823 -0.000015193 -0.000007576 -0.000011578 0.000000181 0.000010070 0.000038064 0.000026452 -0.000000870 0.000007111 -0.000056498 -0.000021728 0.000077848 0.000034106 0.000019742 -0.000046458 -0.000020955 -0.000005328 -0.000025216 0.000015160 0.000029021 -0.000000566 0.000013824 -0.000024099 0.000007405 -0.000013950 -0.000014926 -0.000005036 0.000002137 0.000006238 0.000002233 -0.000002897 0.000012431 -0.000000904 0.000002733 -0.000011568 -0.000006570 0.000002318 0.000005121 0.000014593 0.000001299 -0.000008599 0.000005935 0.000006187 -0.000014386 0.000005229 -0.000005377 -0.000002194 -0.000001163 0.000015093 -0.000000931 0.000005907 -0.000006954 -0.000003593 0.000000253 0.000006741 -0.000004885 -0.000003738 -0.000000231 0.000002086 -0.000001708 0.000002104 0.000004472 -0.000007509 -0.000001796 0.000003432 -0.000000265 0.000011739 0.000005537 -0.000014953 -0.000002666 0.000000019 -0.000024500 -0.000009713 0.000010847 -0.000002223 0.000025075 -0.000011706 0.000018728 0.000003740 -0.000001071 -0.000014959 252.13879999999983 AuxInfo=1/0/N:17,15,18,9,14,11,10,8,19,16,12,13,7,6,5,4,2,1,3/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:35OO1O1OONNCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s7;s2s6s11;s1s3s8;s10;s10;s4s14;s11;s15;s5s16s18;s8;s9;s9;s6;s11;s14;s15;s17;s17;s17;s18;s7;s7;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000216198 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.13879999999983 0 1 AuxInfo=1/0/N:17,15,18,9,14,11,10,8,19,16,12,13,7,6,5,4,2,1,3/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:35OO1O1OONNCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s7;s2s6s11;s1s3s8;s10;s10;s4s14;s11;s15;s5s16s18;s8;s9;s9;s6;s11;s14;s15;s17;s17;s17;s18;s7;s7;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5773.inp" -scrdir="/scratch/" chk=000216198-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 000216198 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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| 0.000204 0.000049 0.045022 0.010451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.190872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.9191241631 222 520 222 71 71 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13879999999983 AuxInfo=1/0/N:17,15,18,9,14,11,10,8,19,16,12,13,7,6,5,4,2,1,3/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:35OO1O1OONNCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s7;s2s6s11;s1s3s8;s10;s10;s4s14;s11;s15;s5s16s18;s8;s9;s9;s6;s11;s14;s15;s17;s17;s17;s18;s7;s7;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766001 0.000000 2.327503 4.936326 0.000000 7.070737 4.190552 7.759652 0.000000 8.614689 5.379442 8.596451 2.794001 0.000000 2.676176 2.338244 3.637664 4.640149 6.316979 0.000000 6.151287 2.778516 7.099968 2.674198 4.945697 3.572440 0.000000 2.421222 2.897014 2.471403 5.310149 6.419677 1.466919 4.740000 0.000000 3.266708 3.854221 3.227338 4.952450 5.769957 2.528834 5.204735 1.588598 0.000000 4.616478 3.605140 4.582120 3.736827 4.259154 3.052401 4.562194 2.573771 1.517884 0.000000 4.864032 2.446256 6.054649 3.702673 5.991871 2.483352 1.499032 3.861424 4.617763 4.426331 0.000000 3.979966 1.268550 4.713747 3.983266 5.717203 1.379571 2.431439 2.497075 3.456235 3.424569 1.548979 0.000000 1.408200 4.136343 1.246441 6.764307 7.906558 2.480417 6.024426 1.522477 2.518960 3.877540 4.922986 3.680221 0.000000 5.062130 3.418489 5.545392 2.434372 3.705443 3.011229 3.470472 3.215091 2.542062 1.417141 3.571539 3.031738 4.617502 0.000000 5.757350 4.250809 5.228570 4.228600 3.764590 4.263051 5.398860 3.573944 2.562087 1.414177 5.508401 4.437810 4.797903 2.428379 0.000000 6.404767 3.812008 6.790760 1.386728 2.421225 4.121430 3.303066 4.434166 3.852646 2.481962 3.973818 3.713798 5.907719 1.413444 2.847878 0.000000 5.333839 3.178465 6.602650 5.105843 7.343590 3.398473 2.544189 4.770960 5.827838 5.831430 1.549740 2.538717 5.540735 5.095083 6.885112 5.474199 0.000000 6.991056 4.659762 6.563746 3.727498 2.477028 5.152146 5.352998 4.734931 3.854845 2.451848 5.837071 4.994798 6.079194 2.792294 1.415311 2.455030 7.243980 0.000000 7.276535 4.464884 7.246452 2.450338 1.404788 5.102770 4.428192 5.091305 4.368193 2.855318 5.185803 4.695798 6.555232 2.436850 2.463228 1.427580 6.621609 1.414147 0.000000 3.293807 2.449395 2.686880 5.428534 6.191696 2.084526 4.800277 1.102809 2.203771 2.778115 4.103418 2.571727 2.147185 3.517696 3.409713 4.503542 4.927876 4.474054 4.934333 0.000000 3.023529 4.542945 3.586706 5.163389 6.300687 2.759274 5.459529 2.191572 1.108148 2.183835 4.763099 3.864733 2.749727 2.813459 3.366282 4.207306 5.971276 4.568989 4.919108 3.095028 0.000000 3.624626 4.599772 2.927059 5.862335 6.286614 3.448918 6.223855 2.190093 1.105374 2.171701 5.652025 4.383586 2.657239 3.454778 2.672508 4.651160 6.797134 4.082965 4.896578 2.539510 1.786299 0.000000 2.401086 3.239878 3.981127 4.896629 6.853932 1.022343 3.847833 2.133006 2.895817 3.545943 2.612817 2.085214 2.738187 3.340056 4.886305 4.516991 3.454870 5.785799 5.645944 2.991317 2.716140 3.850535 0.000000 4.633930 3.319935 6.147631 3.744787 6.266184 2.570612 2.121780 3.982781 4.522860 4.433511 1.107103 2.192799 4.934407 3.484940 5.667326 4.050495 2.185427 6.071320 5.399536 4.491271 4.409116 5.607738 2.282991 0.000000 4.608286 3.540051 5.549382 2.635551 4.561542 2.618500 3.166186 3.204351 2.759675 2.185886 2.998668 2.773643 4.468269 1.095477 3.428564 2.146419 4.510163 3.885677 3.414434 3.761465 2.679366 3.815360 2.640544 2.630874 0.000000 5.872448 4.843988 4.937584 5.321412 4.648117 4.782987 6.347699 3.792825 2.787427 2.181936 6.332600 5.109410 4.768847 3.429579 1.095918 3.942824 7.627120 2.177050 3.449206 3.529302 3.656979 2.443024 5.435057 6.514501 4.348376 0.000000 4.689919 3.606731 6.123817 5.903990 8.142650 3.277675 3.500127 4.606479 5.798817 6.084022 2.206357 2.824863 5.083146 5.513508 7.224680 6.123359 1.105356 7.770743 7.289892 4.878659 5.853131 6.714951 3.172527 2.531394 4.846446 7.870123 0.000000 5.825660 2.938377 6.761184 5.436162 7.376440 3.819472 2.817134 5.023380 6.187784 6.123845 2.189832 2.754921 5.822893 5.495897 7.015104 5.751514 1.104372 7.305082 6.733089 4.938187 6.507694 7.078780 4.125582 3.100617 5.102101 7.704769 1.789746 0.000000 6.207075 4.152295 7.635178 5.346558 7.753651 4.342849 2.808131 5.765299 6.707782 6.621743 2.197276 3.506145 6.536262 5.719176 7.690695 5.956766 1.105788 7.938600 7.162935 5.980006 6.755041 7.722803 4.250234 2.542423 5.054083 8.504081 1.787141 1.797193 0.000000 7.896707 5.484963 7.231757 4.616981 2.725191 6.146501 6.290679 5.614330 4.737767 3.444262 6.844405 5.961549 6.889112 3.890886 2.178837 3.448402 8.206779 1.098757 2.174235 5.235059 5.497596 4.775944 6.825763 7.136653 4.983743 2.500831 8.753733 8.183003 8.910078 0.000000 6.939367 3.682348 8.026582 3.167687 5.509020 4.458224 1.030355 5.706289 6.190408 5.547644 2.105364 3.336454 6.927491 4.379966 6.373564 4.079062 2.656957 6.230321 5.187748 5.789500 6.371804 7.227121 4.611113 2.568969 3.995130 7.345533 3.699913 2.942388 2.505465 7.136822 0.000000 6.408111 2.284867 7.034781 2.931577 4.657401 3.758086 1.036569 4.733927 5.278871 4.555510 2.070766 2.450263 6.071993 3.654683 5.179563 3.353142 2.898737 5.048295 4.208839 4.553731 5.731676 6.203903 4.272866 2.949319 3.632065 6.071572 3.865989 2.776838 3.334281 5.888070 1.693470 0.000000 0.994968 5.663202 2.411238 8.057628 9.557109 3.655182 7.116119 3.288124 4.052002 5.480111 5.792241 4.928551 1.977258 6.010920 6.553406 7.369565 6.134285 7.840083 8.203376 4.063157 3.767041 4.214579 3.361159 5.547756 5.566678 6.554923 5.387535 6.605738 6.986235 8.704684 7.880627 7.366651 0.000000 6.568785 3.556913 7.415522 1.052985 3.656120 4.045141 1.645941 4.944981 4.887910 3.894826 2.719520 3.235017 6.357837 2.573587 4.605214 1.982095 4.072505 4.330374 3.194385 5.083232 5.085558 5.882727 4.276808 2.845772 2.476384 5.665888 4.904079 4.432562 4.295914 5.276724 2.182186 2.091985 7.560666 0.000000 9.184854 5.962320 8.941925 3.774724 0.990186 6.979202 5.826261 6.915015 6.208558 4.710534 6.834889 6.421529 8.366692 4.409431 3.930771 3.254511 8.164117 2.524480 1.975000 6.591986 6.818260 6.575976 7.578963 7.154565 5.354128 4.640435 8.944450 8.126105 8.626060 2.347000 6.413946 5.442464 10.098147 4.611843 0.000000 C12H16N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13879999999983 AuxInfo=1/0/N:17,15,18,9,14,11,10,8,19,16,12,13,7,6,5,4,2,1,3/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,17.1,19.1/rA:35OO1O1OONNCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s7;s2s6s11;s1s3s8;s10;s10;s4s14;s11;s15;s5s16s18;s8;s9;s9;s6;s11;s14;s15;s17;s17;s17;s18;s7;s7;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4828318 0.2852842 0.1985590 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= 10731 NPrTT= 55062 LenC2= 9670 LenP2D= 31414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.17D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -950.913526647541 -950.727136557488 0.186390090053 -951.147953586785 -0.420817029297 -951.110225026984 0.037728559802 -951.300781473241 -0.190556446257 -951.349142210985 -0.048360737744 -951.350374911287 -0.001232700302 -951.350793129267 -0.000418217980 -951.350878342177 -0.000085212910 -951.350881723423 -0.000003381247 -951.350898318446 -0.000016595022 -951.350898140850 0.000000177595 -951.350898689320 -0.000000548470 -951.350898757311 -0.000000067990 -951.350898808873 -0.000000051563 -951.350898811179 -0.000000002306 -951.350898811399 -0.000000000220 -951.350898811445 -0.000000000046 -951.350898811430 0.000000000015 -951.350898811 19 9.469562092665e+02 -5.227818530725e+03 1.828592298484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922918. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.85D+02 8.87D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.17D+02 2.16D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.95D-01 5.26D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.53D-04 1.22D-03. 79 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.28D-08 1.53D-05. 9 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.78D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.39D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 510 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.022 -6.960 176.196 -15.343 -18.033 113.294 359.550 -43.367 313.548 -44.675 -64.020 236.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2893S 2017-11-22T22:10:35.000+01:00 -18.83264 -18.78719 -18.77824 -18.75099 -18.73218 -14.04733 -14.02034 -10.05690 -10.01881 -9.97459 -9.96892 -9.95257 -9.94404 -9.92127 -9.91259 -9.90571 -9.89922 -9.89490 -9.89030 -1.03664 -0.96604 -0.95796 -0.95754 -0.91560 -0.87044 -0.84141 -0.76721 -0.73372 -0.69584 -0.67640 -0.65747 -0.61684 -0.60692 -0.57203 -0.55694 -0.54915 -0.52332 -0.50258 -0.48960 -0.48132 -0.45470 -0.43981 -0.43444 -0.42967 -0.42585 -0.41968 -0.40891 -0.40159 -0.38747 -0.38289 -0.37549 -0.36757 -0.36428 -0.35332 -0.35137 -0.34645 -0.33834 -0.33606 -0.32964 -0.30968 -0.30222 -0.29656 -0.28607 -0.27122 -0.26113 -0.24953 -0.23113 -0.22579 -0.21752 -0.19745 -0.16604 -0.07338 -0.04607 -0.02318 -0.01220 0.01524 0.04181 0.04408 0.04860 0.08688 0.09158 0.09722 0.10067 0.10522 0.10757 0.11434 0.11737 0.11896 0.13334 0.13961 0.14217 0.15150 0.15661 0.16163 0.17062 0.17632 0.18567 0.18713 0.19204 0.19423 0.21309 0.22953 0.23584 0.24697 0.24994 0.25186 0.27091 0.27421 0.27973 0.29519 0.29846 0.31485 0.31748 0.32399 0.33123 0.33621 0.34294 0.34968 0.35682 0.36710 0.37256 0.37793 0.38207 0.39054 0.40277 0.41080 0.41607 0.42214 0.42610 0.43276 0.43942 0.45100 0.46180 0.47715 0.48089 0.48545 0.50199 0.50958 0.52357 0.53714 0.55418 0.57137 0.57251 0.58059 0.59374 0.61443 0.62868 0.63785 0.65466 0.66299 0.66960 0.69063 0.70389 0.70974 0.72308 0.73549 0.74398 0.75387 0.77571 0.78122 0.79004 0.79477 0.81568 0.82442 0.83631 0.85439 0.86555 0.88527 0.89571 0.90682 0.92337 0.92987 0.93343 0.96587 0.98676 0.99079 1.00723 1.01874 1.03942 1.05196 1.06954 1.07797 1.08545 1.11058 1.11616 1.13271 1.15329 1.17916 1.18987 1.20527 1.23202 1.25032 1.29235 1.35407 1.40070 1.42159 1.50204 1.52408 1.60023 1.68713 1.74015 1.74733 1.80148 22.30302 22.40774 22.44887 22.54772 22.57103 22.58691 22.60338 22.61970 22.65262 22.67400 22.71177 22.80103 31.45800 31.49353 41.43494 41.51764 41.53597 41.56430 41.60394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.439006 -0.254421 -0.209922 -0.444901 -0.403944 -0.383433 -0.691136 -0.158805 -0.626226 0.596274 -0.195423 0.251251 0.163623 -0.507159 -0.459866 0.155986 -0.688312 -0.349898 0.131163 0.317609 0.221393 0.244706 0.321875 0.231208 0.231804 0.231019 0.226282 0.245086 0.220073 0.210223 0.305045 0.344853 0.389936 0.425618 0.347426 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N N C C C C C C C C C C C C -0.049070 -0.254421 -0.209922 -0.019284 -0.056518 -0.061558 -0.041238 0.158804 -0.160127 0.596274 0.035785 0.251251 0.163623 -0.275355 -0.228847 0.155986 0.003129 -0.139676 0.131163 0.00000 1.53935274e+00 9.39197402e-01 -6.16591050e-01 2.05022233e+02 -6.96037126e+00 1.76196066e+02 -1.53434562e+01 -1.80327794e+01 1.13294461e+02 -10.1735 0.0006 0.0010 0.0011 3.0514 5.9117 37.0106 39.6098 52.4754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0032 39.5946 52.4360 68.8846 83.2107 98.1305 120.3849 145.7603 148.7261 200.0484 215.9007 230.7546 252.6499 262.8701 287.8107 294.6251 309.5752 328.0667 351.2604 370.8177 410.6407 439.2885 453.6340 471.5628 478.3271 518.2365 541.5324 556.5209 569.1006 595.7632 604.5162 636.1622 665.7931 685.8404 702.2690 728.6321 740.8630 766.5617 785.1805 821.5219 855.4163 864.0081 885.2406 900.2927 909.5588 928.8986 948.9905 989.9003 1011.4787 1062.9356 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