Gaussian 09 GINC-KIMIK2035 CBGUSER 000230602 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:18,15,19,20,16,17,14,11,12,10,13,6,4,7,9,8,5,21,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;;s3s7;s7;s5s9;s4;s6;s12;s11s13;s6;s7;s8;s13;s16;s17s19;s1s2s9;s10;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27295.inp" -scrdir="/scratch/" chk=000230602.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230602 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 36 21 5 8 5 6 11 10 12 15 8 9 16 17 10 21 22 14 23 13 24 14 18 25 26 27 28 19 29 20 30 31 32 33 20 34 35 1.38 0.9967 1.2098 1.3316 1.3905 1.4813 1.4108 1.4036 1.4429 1.4028 1.4923 1.4273 1.4363 1.4282 1.4339 1.3745 1.4869 1.0942 1.3931 1.0907 1.4014 1.0881 1.4053 1.4939 1.0872 1.0989 1.0965 1.1043 1.3726 1.0964 1.371 1.0916 1.0984 1.0981 1.1009 1.4261 1.0901 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 21 5 5 5 6 3 3 4 4 4 12 8 8 9 3 3 7 7 7 10 5 5 9 4 4 14 6 6 13 12 12 14 11 11 13 6 6 6 26 26 27 7 7 19 8 8 20 13 13 13 31 31 32 16 16 20 17 17 19 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 36 8 6 11 11 4 10 10 12 15 15 9 16 16 7 17 17 10 21 21 9 22 22 14 23 23 13 24 24 14 18 18 13 25 25 26 27 28 27 28 28 19 29 29 20 30 30 31 32 33 32 33 33 20 34 34 19 35 35 2 9 9 112.0754 118.8958 121.7121 118.4086 119.8792 119.2006 122.1961 118.5995 119.0991 120.9209 119.9796 116.9322 118.5266 124.5412 122.5356 117.5417 119.9226 120.0522 120.1864 119.7612 119.3866 119.0781 121.5353 120.6087 119.652 119.7383 120.8929 119.4673 119.6387 119.6063 120.145 120.2443 119.9113 119.9219 120.1663 111.7841 113.0981 110.4317 107.3514 106.655 107.1956 120.4756 118.8637 120.6594 119.7813 118.1173 122.1013 112.2858 112.5373 110.5318 106.9937 107.0917 107.092 120.8019 120.5529 118.6452 120.4905 120.7824 118.7271 118.657 110.736 130.607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 36 36 8 8 5 5 6 6 11 11 5 5 11 11 5 5 6 6 3 3 4 4 4 4 15 15 4 4 4 12 12 12 9 9 16 16 8 8 16 16 8 8 9 9 3 3 7 7 7 7 21 21 7 7 10 10 4 4 23 23 6 6 24 24 12 12 18 18 12 12 12 14 14 14 7 7 29 29 8 8 30 30 16 16 34 34 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 5 5 8 8 5 5 5 5 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 8 8 8 8 9 9 9 9 16 16 16 16 17 17 17 17 10 10 10 10 21 21 21 21 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 9 4 10 7 17 3 10 3 10 12 15 12 15 14 23 14 23 9 22 9 22 13 24 13 24 26 27 28 26 27 28 3 17 3 17 10 21 10 21 19 29 19 29 20 30 20 30 5 22 5 22 1 2 1 2 13 25 13 25 14 18 14 18 11 25 11 25 31 32 33 31 32 33 20 34 20 34 19 35 19 35 17 35 17 35 -0.2061 179.7614 179.3701 0.0917 0.2461 -179.7502 64.5545 -116.141 -115.3644 63.9401 179.462 -0.3485 -0.6202 179.5692 -179.6734 0.7087 0.4062 -179.2117 -0.2259 179.778 -179.5085 0.4954 0.467 -179.9277 -179.7205 -0.1153 54.2268 175.5326 -64.3444 -125.5821 -4.2764 115.8467 -0.4317 179.5645 179.5679 -0.4359 0.2864 -179.882 -179.7133 0.1183 0.3382 -179.2556 -179.6622 0.744 -179.7807 0.3563 0.2229 -179.6401 0.0219 -179.9821 -179.8104 0.1856 167.164 -12.8735 -13.004 166.9586 -0.0269 -179.7602 179.5907 -0.1427 -0.0926 179.1512 -179.6972 -0.4534 -0.1312 179.6015 -179.3742 0.3584 34.1747 154.9753 -85.3412 -146.5863 -25.7857 93.8978 -0.0249 -179.9816 179.5615 -0.3952 0.0964 -179.9318 179.9537 -0.0745 -0.199 179.8287 179.7585 -0.2138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10638 LenP2D= 34268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.45D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00548 0.00847 0.00987 0.01549 0.01570 0.01619 0.01663 0.01673 0.01710 0.01787 0.01900 0.01934 0.01949 0.01954 0.01977 0.02016 0.02051 0.02068 0.02082 0.02099 0.02100 0.02106 0.02135 0.02164 0.02178 0.02275 0.02656 0.05942 0.07131 0.07155 0.07215 0.07275 0.14732 0.15787 0.15981 0.15994 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16027 0.16032 0.16057 0.16155 0.16376 0.21937 0.22442 0.22494 0.23161 0.23557 0.23915 0.24365 0.24634 0.24879 0.24965 0.25010 0.25044 0.25579 0.26298 0.32203 0.32539 0.33099 0.33104 0.33585 0.33639 0.33775 0.33871 0.33915 0.34131 0.34240 0.34371 0.34619 0.34716 0.34800 0.34838 0.35088 0.35128 0.35775 0.36014 0.37477 0.38820 0.39245 0.40586 0.41420 0.41505 0.42684 0.44603 0.45096 0.45546 0.46114 0.47251 0.48244 0.48459 0.49184 0.49273 0.51093 0.55515 0.56314 0.91660 RFO step: Lambda=-1.86542518D-07. 1 2 3 0.00148440 0.00000216 0.00000000 0.00000202 0.00000005 0.00000005 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 R36 R37 R38 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 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.65865 1.87974 2.37294 2.56125 2.61959 2.82016 2.70886 2.68856 2.71821 2.67777 2.86966 2.74847 2.73827 2.70805 2.70771 2.64654 2.82256 2.06205 2.65944 2.07130 2.67784 2.07477 2.67705 2.86888 2.07195 2.08766 2.08663 2.08453 2.64332 2.06324 2.63684 2.06753 2.08726 2.08637 2.09320 2.70183 2.07047 2.07003 1.88933 2.07699 2.14883 2.06302 2.07133 2.07881 2.11359 2.09065 2.06397 2.15000 2.06898 2.02514 2.06897 2.18907 2.15778 2.03840 2.08698 2.07935 2.12906 2.07474 2.11342 2.09120 2.07809 2.12624 2.08150 2.07497 2.14970 2.06140 2.07208 2.05566 2.11189 2.11554 2.09936 2.09167 2.09214 1.95298 1.92840 1.93612 1.89407 1.84693 1.90282 2.10144 2.07625 2.10550 2.10396 2.04641 2.13281 1.94725 1.94632 1.93670 1.88721 1.87007 1.87278 2.11201 2.08546 2.08572 2.09302 2.09915 2.09102 2.09873 1.95837 2.22608 -0.00593 3.13822 3.11365 -0.01055 -0.00070 -3.13544 0.64260 -2.51615 -2.49743 0.62701 -3.14149 0.02385 -0.00147 -3.11931 3.13091 0.02281 -0.00919 -3.11729 0.01198 -3.09657 -3.11211 0.06252 0.01411 -3.12455 3.13307 -0.00559 0.81242 2.92503 -1.24579 -2.30536 -0.19274 1.91962 0.01032 -3.13830 -3.13551 -0.00095 -0.00866 3.12360 3.13750 -0.01342 0.00046 -3.13981 3.13738 -0.00289 3.13578 -0.00174 0.00075 -3.13677 -0.00170 3.10710 -3.13426 -0.02546 3.13135 -0.00745 -0.01954 3.12484 0.00771 -3.12899 3.11594 -0.02077 -0.01561 3.11045 3.12302 -0.03410 0.00447 3.14117 -3.12157 0.01514 0.60808 2.72046 -1.47592 -2.54957 -0.43719 1.64961 0.00024 3.14072 3.14049 -0.00222 -0.00004 -3.14038 3.13727 -0.00307 -0.00046 3.13988 -3.14094 -0.00060 -0.00008 0.00000 0.00016 0.00008 -0.00004 -0.00005 -0.00007 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00002 -0.00011 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00008 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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-0.00015 0.00012 -0.00033 0.00028 0.00005 -0.00023 -0.00005 -0.00009 0.00019 0.00027 -0.00015 0.00071 0.00043 0.00124 0.00096 0.00049 0.00044 -0.00004 -0.00008 -0.00041 -0.00046 0.00010 0.00004 -0.00041 -0.00031 -0.00013 -0.00002 0.00004 -0.00010 0.00008 -0.00005 -0.00407 -0.00406 -0.00440 -0.00411 -0.00411 -0.00444 -0.00049 -0.00005 -0.00041 0.00003 0.00025 0.00013 0.00016 0.00004 0.00005 0.00013 0.00014 0.00022 0.00029 0.00031 -0.00012 -0.00010 0.00017 0.00007 0.00029 0.00019 -0.00146 -0.00127 -0.00158 -0.00139 -0.00016 -0.00012 -0.00010 -0.00006 -0.00009 -0.00017 0.00004 -0.00003 0.00015 0.00011 0.00023 0.00018 0.00087 0.00085 0.00088 0.00080 0.00077 0.00080 -0.00004 0.00007 -0.00013 -0.00001 0.00012 0.00015 0.00010 0.00013 -0.00004 -0.00007 -0.00016 -0.00018 2.65856 1.87977 2.37324 2.56146 2.61957 2.82013 2.70873 2.68847 2.71798 2.67770 2.86969 2.74856 2.73811 2.70799 2.70770 2.64669 2.82217 2.06205 2.65951 2.07128 2.67789 2.07474 2.67694 2.86891 2.07192 2.08752 2.08663 2.08455 2.64332 2.06326 2.63683 2.06752 2.08723 2.08634 2.09316 2.70175 2.07045 2.07002 1.88915 2.07689 2.14867 2.06308 2.07143 2.07853 2.11365 2.09087 2.06396 2.14990 2.06909 2.02519 2.06894 2.18904 2.15778 2.03846 2.08692 2.07932 2.12917 2.07465 2.11344 2.09127 2.07800 2.12620 2.08158 2.07493 2.14962 2.06156 2.07200 2.05575 2.11174 2.11558 2.09929 2.09166 2.09223 1.95294 1.92835 1.93618 1.89412 1.84718 1.90255 2.10150 2.07626 2.10542 2.10399 2.04648 2.13271 1.94724 1.94634 1.93662 1.88719 1.87012 1.87284 2.11196 2.08534 2.08589 2.09305 2.09901 2.09113 2.09840 1.95866 2.22613 -0.00616 3.13817 3.11356 -0.01037 -0.00043 -3.13560 0.64331 -2.51572 -2.49619 0.62797 -3.14100 0.02430 -0.00151 -3.11940 3.13050 0.02235 -0.00909 -3.11725 0.01156 -3.09688 -3.11224 0.06250 0.01414 -3.12465 3.13315 -0.00564 0.80835 2.92097 -1.25019 -2.30947 -0.19685 1.91517 0.00983 -3.13836 -3.13592 -0.00092 -0.00841 3.12373 3.13766 -0.01338 0.00051 -3.13968 3.13752 -0.00267 3.13607 -0.00142 0.00063 -3.13686 -0.00153 3.10717 -3.13397 -0.02527 3.12990 -0.00872 -0.02112 3.12345 0.00755 -3.12911 3.11583 -0.02083 -0.01571 3.11028 3.12306 -0.03413 0.00462 3.14128 -3.12134 0.01532 0.60895 2.72131 -1.47504 -2.54878 -0.43642 1.65041 0.00020 3.14079 3.14036 -0.00223 0.00008 -3.14023 3.13737 -0.00294 -0.00051 3.13981 -3.14110 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000024 0.009393 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.655760e-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 R36 R37 R38 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 36 21 5 8 5 6 11 10 12 15 8 9 16 17 10 21 22 14 23 13 24 14 18 25 26 27 28 19 29 20 30 31 32 33 20 34 35 1.4069 0.9947 1.2557 1.3554 1.3862 1.4924 1.4335 1.4227 1.4384 1.417 1.5186 1.4544 1.449 1.433 1.4329 1.4005 1.4936 1.0912 1.4073 1.0961 1.4171 1.0979 1.4166 1.5181 1.0964 1.1047 1.1042 1.1031 1.3988 1.0918 1.3954 1.0941 1.1045 1.1041 1.1077 1.4297 1.0956 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 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 A58 A59 A60 A61 A62 21 5 5 5 6 3 3 4 4 4 12 8 8 9 3 3 7 7 7 10 5 5 9 4 4 14 6 6 13 12 12 14 11 11 13 6 6 6 26 26 27 7 7 19 8 8 20 13 13 13 31 31 32 16 16 20 17 17 19 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 36 8 6 11 11 4 10 10 12 15 15 9 16 16 7 17 17 10 21 21 9 22 22 14 23 23 13 24 24 14 18 18 13 25 25 26 27 28 27 28 28 19 29 29 20 30 30 31 32 33 32 33 33 20 34 34 19 35 35 2 9 9 108.2504 119.0027 123.1191 118.2026 118.6783 119.1073 121.0996 119.7856 118.2565 123.1861 118.5438 116.0323 118.543 125.4242 123.6317 116.7919 119.5753 119.138 121.9862 118.8736 121.0902 119.8172 119.066 121.8246 119.2611 118.8871 123.1687 118.1095 118.7216 117.7804 121.0023 121.2112 120.2844 119.844 119.871 111.8977 110.489 110.9315 108.5223 105.8214 109.0234 120.4034 118.9604 120.6362 120.548 117.2505 122.201 111.5692 111.5159 110.9649 108.1292 107.1473 107.3025 121.0093 119.4879 119.5027 119.9209 120.2727 119.8063 120.2482 112.2066 127.545 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 36 36 8 8 5 5 6 6 11 11 5 5 11 11 5 5 6 6 3 3 4 4 4 4 15 15 4 4 4 12 12 12 9 9 16 16 8 8 16 16 8 8 9 9 3 3 7 7 7 7 21 21 7 7 10 10 4 4 23 23 6 6 24 24 12 12 18 18 12 12 12 14 14 14 7 7 29 29 8 8 30 30 16 16 34 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 21 21 5 5 8 8 5 5 5 5 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 8 8 8 8 9 9 9 9 16 16 16 16 17 17 17 17 10 10 10 10 21 21 21 21 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 9 4 10 7 17 3 10 3 10 12 15 12 15 14 23 14 23 9 22 9 22 13 24 13 24 26 27 28 26 27 28 3 17 3 17 10 21 10 21 19 29 19 29 20 30 20 30 5 22 5 22 1 2 1 2 13 25 13 25 14 18 14 18 11 25 11 25 31 32 33 31 32 33 20 34 20 34 19 35 19 35 17 35 17 -0.3398 179.8069 178.399 -0.6047 -0.0404 -179.6476 36.8182 -144.1648 -143.0922 35.9248 -179.9943 1.3667 -0.0843 -178.7233 179.3879 1.3067 -0.5266 -178.6078 0.6862 -177.4206 -178.3108 3.5824 0.8082 -179.0235 179.5116 -0.3201 46.5481 167.5919 -71.3788 -132.0872 -11.0434 109.9859 0.5915 -179.8116 -179.6514 -0.0544 -0.4964 178.9694 179.7654 -0.7688 0.0265 -179.8979 179.7587 -0.1656 179.6669 -0.0995 0.0429 -179.7235 -0.0973 178.0235 -179.5798 -1.459 179.4134 -0.4268 -1.1195 179.0403 0.442 -179.278 178.5301 -1.1899 -0.8946 178.2157 178.9361 -1.9536 0.2559 179.9758 -178.8525 0.8674 34.8405 155.8711 -84.5638 -146.0798 -25.0492 94.5158 0.0139 179.9498 179.9369 -0.1272 -0.0024 -179.9303 179.7521 -0.1757 -0.0266 179.9016 -179.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:18,15,19,20,16,17,14,11,12,10,13,6,4,7,9,8,5,21,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;;s3s7;s7;s5s9;s4;s6;s12;s11s13;s6;s7;s8;s13;s16;s17s19;s1s2s9;s10;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229171 0.000000 4.960363 5.192737 0.000000 4.978905 6.133270 2.427355 0.000000 4.111870 4.869994 1.331561 1.481338 0.000000 6.022159 7.088726 3.137564 1.410808 2.526231 0.000000 3.689025 3.023352 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3.035414 2.504054 4.341032 2.849024 5.278108 0.000000 4.862237 4.473609 1.386225 3.729853 2.362312 4.391442 1.454426 0.000000 2.408056 2.468526 2.861984 3.827327 2.472026 4.989507 1.449028 2.462704 0.000000 2.702822 3.681284 2.433111 2.535526 1.438412 3.790892 2.457092 2.770546 1.400491 0.000000 4.912436 6.502630 3.650210 1.422726 2.501627 2.456908 5.151498 4.797056 4.343977 2.980889 0.000000 7.234613 8.594814 4.406329 2.446636 3.842534 1.417014 6.635509 5.781647 6.225477 4.928593 2.787067 0.000000 7.196234 8.824296 5.187582 2.871995 4.362681 2.492614 7.208163 6.536741 6.576345 5.197957 2.449111 1.417053 0.000000 6.104985 7.845673 4.859038 2.473117 3.813421 2.853434 6.542841 6.098028 5.737865 4.360699 1.407314 2.426141 1.416633 0.000000 6.947834 7.688963 2.941454 2.596894 3.080286 1.518560 5.238360 4.138655 5.299535 4.374656 3.877145 2.523957 3.855540 4.370271 0.000000 4.459442 2.924709 3.777962 5.769214 4.277495 6.659706 1.433040 2.482085 2.561346 3.806294 6.563925 8.035608 8.637198 7.960837 6.479920 0.000000 6.189232 5.450439 2.401109 4.854977 3.647649 5.245137 2.495117 1.432859 3.784140 4.202932 6.007916 6.612768 7.511202 7.228473 4.666598 2.846399 0.000000 8.534226 10.270002 6.673504 4.389873 5.880504 3.877103 8.725092 8.034307 8.069236 6.681822 3.847551 2.555180 1.518146 2.557447 5.072826 10.153796 8.960335 0.000000 5.850690 4.261053 4.221113 6.511838 5.062171 7.210403 2.457462 2.836791 3.818925 4.910451 7.452460 8.610830 9.352780 8.813328 6.792376 1.398787 2.445696 10.857058 0.000000 6.600078 5.369935 3.688486 6.132821 4.815758 6.604481 2.860619 2.456113 4.306254 5.077647 7.219803 7.986130 8.857383 8.496897 6.005062 2.461989 1.395358 10.321955 1.429745 0.000000 1.406897 1.255704 4.354218 5.025663 3.828274 6.256876 2.573631 3.861295 1.493636 2.492493 5.266618 7.396394 7.582411 6.600247 6.664325 3.072499 5.064737 9.020234 4.469771 5.309016 0.000000 2.286616 3.930899 3.409772 2.745416 2.195591 4.045259 3.445828 3.860943 2.153350 1.091188 2.726071 4.955305 4.974698 3.987625 4.877454 4.704676 5.292928 6.375783 5.898991 6.151165 2.675555 0.000000 4.177249 5.856445 3.902905 2.179453 2.687959 3.450188 4.901357 4.821305 3.927132 2.678511 1.096083 3.882943 3.434194 2.161546 4.769829 6.246854 6.116541 4.717263 7.252477 7.203147 4.641117 2.247732 0.000000 8.223988 9.513199 5.107164 3.435810 4.729401 2.163189 7.426955 6.464714 7.128233 5.881079 3.884904 1.097921 2.169971 3.420053 2.684933 8.790361 7.142569 2.747806 9.259061 8.523211 8.338283 5.959338 4.980832 0.000000 6.371611 8.262853 5.778970 3.460059 4.673707 3.949781 7.262010 6.947690 6.341023 5.003753 2.172196 3.426490 2.180869 1.096431 5.466680 8.650493 8.120824 2.771347 9.574798 9.345223 7.031430 4.469231 2.482539 4.334128 0.000000 6.444240 7.046301 2.752142 2.858454 2.922159 2.185821 4.693269 3.726542 4.780182 4.013514 4.212329 3.333245 4.572839 4.907283 1.104741 5.869800 4.301895 5.853672 6.215655 5.540430 6.087914 4.565962 4.971461 3.566536 5.985270 0.000000 7.907511 8.712210 4.034726 3.488158 4.149940 2.167746 6.300882 5.190904 6.354736 5.403074 4.616695 2.599899 4.013733 4.831850 1.104198 7.509431 5.602533 4.975584 7.763392 6.913221 7.684822 5.816798 5.599474 2.295960 5.905681 1.792969 0.000000 7.270182 7.765647 2.647262 2.997765 3.209552 2.172484 5.048071 3.757363 5.364115 4.600387 4.303536 3.192861 4.461216 4.893965 1.103086 6.198500 4.020897 5.672798 6.327718 5.378639 6.816594 5.277099 5.106460 3.345542 5.970729 1.761176 1.797245 0.000000 4.140776 2.179642 4.674502 6.429568 4.953151 7.425640 2.181941 3.470426 2.810660 4.194282 7.078479 8.769400 9.269369 8.484578 7.352706 1.091818 3.938214 10.779763 2.169140 3.454263 2.745630 4.920034 6.631777 9.574809 9.087972 6.699816 8.384693 7.160572 0.000000 7.026346 6.480663 2.572325 4.875001 3.925826 4.996410 3.469603 2.164654 4.626785 4.785525 6.102653 6.288587 7.291390 7.191273 4.246020 3.939965 1.094087 8.669136 3.454209 2.184290 5.997754 5.849211 6.374056 6.689661 8.136453 4.054097 5.076794 3.419936 5.031761 0.000000 9.121125 10.830635 7.111183 4.906035 6.383779 4.139037 9.223663 8.480884 8.610874 7.232168 4.588032 2.743461 2.181204 3.413948 5.105898 10.647123 9.352350 1.104531 11.309398 10.724922 9.586024 6.950697 5.530814 2.542079 3.739502 5.858488 4.783782 5.802429 11.298076 9.007700 0.000000 8.530411 10.427179 7.308345 4.914739 6.369677 4.650477 9.172783 8.627562 8.370236 6.973975 4.098104 3.441744 2.180182 2.707147 5.950844 10.602124 9.655785 1.104062 11.409607 10.985631 9.173051 6.507649 4.789108 3.764133 2.498137 6.638603 5.926903 6.593066 11.140829 9.456671 1.788252 0.000000 9.213437 10.859335 7.006888 4.883709 6.346181 4.340285 9.158456 8.372298 8.605270 7.249352 4.367430 3.049544 2.176016 3.122503 5.462549 10.567860 9.195272 1.107671 11.187633 10.567003 9.623812 7.035986 5.201943 3.124846 3.264303 6.366778 5.349406 5.882292 11.244549 8.818277 1.779985 1.781385 0.000000 6.536481 4.672306 5.316366 7.598398 6.139763 8.302356 3.447922 3.932406 4.715095 5.900496 8.511619 9.704672 10.444235 9.882179 7.850311 2.160055 3.432539 11.949713 1.095648 2.188037 5.130464 6.844982 8.264127 10.343735 10.620765 7.244949 8.798784 7.370475 2.494524 4.358348 12.403246 12.492105 12.277660 0.000000 7.687961 6.371474 4.565183 7.019864 5.778753 7.360748 3.955912 3.451463 5.401614 6.142340 8.149071 8.712788 9.652694 9.379810 6.624885 3.447045 2.165186 11.082222 2.191137 1.095413 6.382281 7.222664 8.185570 9.162302 10.252412 6.205871 7.446830 5.896686 4.350644 2.530685 11.451754 11.802481 11.267104 2.513812 0.000000 0.994716 2.355146 5.975024 5.981380 5.131599 7.263447 4.516015 5.719936 3.260234 3.694044 5.820517 8.176223 8.081618 6.954893 7.918814 4.979768 6.991088 9.374460 6.376488 7.268569 1.960959 3.247592 5.034547 9.165448 7.132578 7.381194 8.864694 8.251866 4.459563 7.880889 9.963170 9.299774 10.073688 6.939005 8.338206 0.000000 0.5520454 0.1781352 0.1392965 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10573 LenP2D= 33991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.596011529478 -898.720925939521 -0.124914410043 -898.823297622008 -0.102371682487 -898.021522139573 0.801775482435 -898.879946066494 -0.858423926920 -898.953726752457 -0.073780685963 -898.957872982084 -0.004146229627 -898.958366270568 -0.000493288484 -898.958445275611 -0.000079005044 -898.958457278031 -0.000012002420 -898.958492821329 -0.000035543298 -898.958492536937 0.000000284392 -898.958493212908 -0.000000675971 -898.958493301246 -0.000000088338 -898.958493333726 -0.000000032479 -898.958493335167 -0.000000001441 -898.958493335264 -0.000000000097 -898.958493335298 -0.000000000034 -898.958493335284 0.000000000014 -898.958493335 19 8.954477661441e+02 -5.135150931394e+03 1.820161656008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.98858723e-01 3.23958471e-01 -2.33565616e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023154015 0.018282094 -0.009070166 0.071040992 0.002378463 0.013493129 0.007062488 -0.016375315 0.003296885 0.003163580 -0.001356294 -0.002750520 0.001170412 0.016800732 -0.000776794 -0.002058609 -0.002626656 0.004039354 0.006687789 0.003941402 0.000738793 -0.011126415 -0.011314910 0.001438308 0.020424550 0.002723058 0.000013000 -0.022110339 -0.003862772 -0.002372737 0.005789405 0.003815544 -0.004781420 0.002900885 0.000025578 -0.001203496 -0.006946597 0.003158398 -0.002742202 -0.003565301 0.000605670 -0.002324718 0.008015434 -0.008457548 0.009252972 0.001497376 0.021230078 -0.002903716 -0.019454333 0.002733437 -0.000480645 -0.012224052 0.000303665 -0.000746198 0.007964833 -0.015401320 0.001572499 0.018368939 -0.005218062 0.000716449 -0.050651900 -0.002236424 -0.008515887 0.002225890 -0.001357465 0.000435154 0.002816254 0.000918945 -0.002674137 -0.003024790 -0.000913132 0.004855956 -0.003494583 0.001961178 -0.004591149 0.004033698 0.002555633 0.001662213 -0.005028480 0.000623833 0.001873176 0.001756839 -0.000055198 0.000068174 -0.001532313 -0.002810871 0.000584049 -0.002119625 -0.000224106 0.000026379 -0.001148148 0.000158373 0.004212928 -0.000322448 0.002334962 -0.003633857 -0.003025390 -0.003742118 -0.001044524 0.003708567 0.000815871 -0.000102967 0.000743014 -0.003853127 0.000452549 0.001616394 -0.005561596 0.001983166 0.071040992 0.011008218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.971645633259 -898.971702021034 -0.000056387776 -898.971699746851 0.000002274183 -898.971742742793 -0.000042995942 -898.971742751647 -0.000000008854 -898.971742978234 -0.000000226587 -898.971743070793 -0.000000092559 -898.971743103705 -0.000000032912 -898.971743104979 -0.000000001274 -898.971743105061 -0.000000000082 -898.971743105045 0.000000000016 -898.971743105 11 8.944947825973e+02 -5.101446480190e+03 1.803876278154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.13236 0.85938 0.95235 0.89389 1.18820 1.01079 1.24698 0.41616 0.24437 0.49504 1.13253 0.85915 0.97447 0.86664 1.05195 1.28146 1.04163 0.21460 0.44573 0.38755 1.15976 0.83020 0.88521 0.78864 0.98744 1.08121 0.84943 -0.00882 0.18913 0.27365 1.17433 0.81381 0.74830 0.48261 0.89085 0.84411 0.87411 -0.09212 0.08354 -0.06647 1.17439 0.81378 0.76470 0.43786 0.92727 0.87068 0.77080 -0.07086 0.03362 0.25128 1.17443 0.81382 0.75680 0.42908 0.91744 0.79406 0.84982 -0.09748 0.07653 -0.03586 1.17434 0.81374 0.75169 0.47587 0.92849 0.89135 0.78550 -0.16023 -0.12950 0.17654 1.17438 0.81376 0.76376 0.41893 0.86336 0.92435 0.79160 0.13580 0.02622 0.20465 1.17433 0.81384 0.75038 0.46616 0.92914 0.88284 0.79765 -0.11077 -0.08960 0.21243 1.17436 0.81380 0.75150 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0.25080 0.50789 0.26487 0.51332 0.27372 0.50537 0.23658 0.50805 0.19383 0.51233 0.22442 0.50964 0.26352 0.51044 0.26478 0.50640 0.25637 0.51535 0.25255 0.51524 0.25093 0.47122 0.14019 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 36 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.439515 -0.255724 -0.035858 0.246947 0.026476 0.321347 0.292205 -0.116798 0.173604 -0.402674 -0.379594 -0.577893 0.464109 -0.436566 -0.811047 -0.366842 -0.331389 -0.812627 -0.249050 -0.226082 0.112098 0.294348 0.240948 0.233639 0.232934 0.227241 0.212966 0.258050 0.298120 0.263257 0.226845 0.224782 0.237228 0.232101 0.233827 0.388587 0.00000 -5.00100771e-01 2.05988110e-01 -9.88008253e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2711 0.5236 -0.0251 1.3750 -109.9611 -110.8668 -120.8203 -5.6874 1.4356 -7.9340 3.9216 3.0160 -6.9376 -5.6874 1.4356 -7.9340 -61.6696 20.4749 -21.2022 36.1820 -47.3151 4.2569 -10.2423 3.9932 -15.2841 2.3408 -6947.8174 -1570.2163 -657.7121 -193.2833 148.9222 123.0767 240.4344 57.4683 357.9960 -1532.1827 -1371.9078 -400.5464 53.4730 29.4758 44.0245 0 -898.9717431 8.751E-9 4.808E-5 2.915605,2.2422942,-5.1578992,-4.2284717,1.0672995,-5.8987138 C01 [X(C18H15N1O2)] -0.5001008 0.2059881 -0.0098801 @ 0.000080323 -0.000038090 -0.000008759 0.000148103 0.000072667 -0.000001818 0.000071374 -0.000065232 0.000030546 0.000017452 -0.000013516 0.000066942 -0.000081285 0.000142128 -0.000035707 0.000002510 0.000035144 -0.000053642 -0.000008219 0.000046321 -0.000016081 -0.000057629 -0.000010074 -0.000025006 0.000122378 0.000043866 -0.000018773 -0.000040265 -0.000051345 0.000030826 0.000035832 -0.000030178 0.000023605 0.000007958 -0.000042183 0.000040322 0.000043796 0.000033152 -0.000054764 -0.000066232 0.000009052 -0.000000297 0.000026540 -0.000007310 -0.000015743 -0.000023480 -0.000052830 0.000010731 0.000032758 -0.000007791 0.000006249 0.000005827 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AuxInfo=1/0/N:18,15,19,20,16,17,14,11,12,10,13,6,4,7,9,8,5,21,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;;s3s7;s7;s5s9;s4;s6;s12;s11s13;s6;s7;s8;s13;s16;s17s19;s1s2s9;s10;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000230602 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:18,15,19,20,16,17,14,11,12,10,13,6,4,7,9,8,5,21,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;;s3s7;s7;s5s9;s4;s6;s12;s11s13;s6;s7;s8;s13;s16;s17s19;s1s2s9;s10;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28000.inp" -scrdir="/scratch/" chk=000230602-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 000230602 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000320 0.000057 0.047879 0.009557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.925954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.1036533276 240 564 240 73 73 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 36 36 36 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 0 262.19809999999984 AuxInfo=1/0/N:18,15,19,20,16,17,14,11,12,10,13,6,4,7,9,8,5,21,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;;s3s7;s7;s5s9;s4;s6;s12;s11s13;s6;s7;s8;s13;s16;s17s19;s1s2s9;s10;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309986 0.000000 5.017797 5.243319 0.000000 5.002308 6.212728 2.456015 0.000000 4.139137 4.930029 1.355357 1.492365 0.000000 6.289063 7.407040 3.030020 1.433469 2.572875 0.000000 3.769511 3.035414 2.504054 4.341032 2.849024 5.278108 0.000000 4.862237 4.473609 1.386225 3.729853 2.362312 4.391442 1.454426 0.000000 2.408056 2.468526 2.861984 3.827327 2.472026 4.989507 1.449028 2.462704 0.000000 2.702822 3.681284 2.433111 2.535527 1.438413 3.790892 2.457092 2.770547 1.400491 0.000000 4.912436 6.502631 3.650210 1.422726 2.501627 2.456908 5.151498 4.797056 4.343978 2.980889 0.000000 7.234613 8.594815 4.406329 2.446636 3.842534 1.417014 6.635509 5.781647 6.225477 4.928594 2.787067 0.000000 7.196233 8.824296 5.187581 2.871995 4.362680 2.492614 7.208163 6.536741 6.576345 5.197957 2.449110 1.417052 0.000000 6.104986 7.845673 4.859038 2.473117 3.813421 2.853435 6.542841 6.098028 5.737866 4.360700 1.407314 2.426141 1.416632 0.000000 6.947834 7.688964 2.941454 2.596894 3.080286 1.518560 5.238360 4.138655 5.299536 4.374656 3.877146 2.523958 3.855540 4.370271 0.000000 4.459442 2.924710 3.777962 5.769214 4.277495 6.659706 1.433040 2.482085 2.561345 3.806294 6.563925 8.035608 8.637198 7.960837 6.479920 0.000000 6.189232 5.450440 2.401109 4.854977 3.647650 5.245137 2.495118 1.432859 3.784140 4.202933 6.007916 6.612768 7.511202 7.228473 4.666598 2.846399 0.000000 8.534226 10.270002 6.673504 4.389872 5.880503 3.877103 8.725091 8.034307 8.069236 6.681822 3.847551 2.555179 1.518146 2.557446 5.072826 10.153795 8.960335 0.000000 5.850689 4.261053 4.221114 6.511838 5.062171 7.210404 2.457462 2.836791 3.818925 4.910451 7.452460 8.610831 9.352780 8.813329 6.792376 1.398786 2.445697 10.857058 0.000000 6.600078 5.369935 3.688486 6.132821 4.815758 6.604481 2.860619 2.456112 4.306254 5.077647 7.219803 7.986130 8.857382 8.496897 6.005061 2.461989 1.395358 10.321954 1.429745 0.000000 1.406896 1.255704 4.354218 5.025663 3.828274 6.256876 2.573632 3.861295 1.493636 2.492493 5.266618 7.396394 7.582410 6.600248 6.664325 3.072500 5.064738 9.020234 4.469771 5.309016 0.000000 2.286617 3.930900 3.409772 2.745416 2.195590 4.045259 3.445828 3.860943 2.153351 1.091188 2.726071 4.955305 4.974697 3.987625 4.877454 4.704676 5.292929 6.375782 5.898991 6.151164 2.675555 0.000000 4.177249 5.856445 3.902905 2.179452 2.687959 3.450188 4.901357 4.821305 3.927132 2.678511 1.096084 3.882943 3.434194 2.161547 4.769829 6.246853 6.116541 4.717263 7.252477 7.203146 4.641116 2.247732 0.000000 8.223988 9.513199 5.107164 3.435810 4.729401 2.163189 7.426955 6.464714 7.128233 5.881079 3.884904 1.097921 2.169971 3.420053 2.684932 8.790360 7.142568 2.747806 9.259061 8.523210 8.338282 5.959338 4.980832 0.000000 6.371611 8.262853 5.778969 3.460058 4.673707 3.949781 7.262009 6.947690 6.341024 5.003753 2.172195 3.426490 2.180869 1.096431 5.466680 8.650493 8.120824 2.771347 9.574798 9.345222 7.031430 4.469230 2.482539 4.334128 0.000000 6.444240 7.046302 2.752142 2.858454 2.922159 2.185821 4.693269 3.726542 4.780182 4.013515 4.212329 3.333246 4.572839 4.907283 1.104741 5.869800 4.301895 5.853672 6.215656 5.540430 6.087915 4.565962 4.971461 3.566536 5.985269 0.000000 7.907511 8.712210 4.034726 3.488158 4.149939 2.167746 6.300882 5.190904 6.354736 5.403074 4.616695 2.599900 4.013733 4.831851 1.104198 7.509430 5.602532 4.975584 7.763392 6.913221 7.684822 5.816797 5.599474 2.295960 5.905681 1.792968 0.000000 7.270182 7.765648 2.647263 2.997765 3.209552 2.172485 5.048071 3.757363 5.364116 4.600388 4.303536 3.192861 4.461216 4.893966 1.103085 6.198500 4.020897 5.672797 6.327719 5.378639 6.816595 5.277099 5.106460 3.345541 5.970729 1.761176 1.797245 0.000000 4.140776 2.179642 4.674502 6.429569 4.953152 7.425640 2.181941 3.470427 2.810660 4.194282 7.078479 8.769401 9.269370 8.484579 7.352707 1.091819 3.938215 10.779763 2.169140 3.454263 2.745630 4.920034 6.631777 9.574809 9.087972 6.699816 8.384693 7.160573 0.000000 7.026346 6.480663 2.572325 4.875002 3.925826 4.996410 3.469603 2.164654 4.626785 4.785525 6.102652 6.288587 7.291390 7.191272 4.246019 3.939965 1.094087 8.669135 3.454210 2.184290 5.997754 5.849210 6.374055 6.689660 8.136452 4.054096 5.076793 3.419935 5.031762 0.000000 9.121125 10.830635 7.111183 4.906035 6.383779 4.139037 9.223662 8.480883 8.610874 7.232168 4.588031 2.743460 2.181204 3.413948 5.105897 10.647123 9.352350 1.104531 11.309398 10.724921 9.586024 6.950696 5.530814 2.542079 3.739502 5.858488 4.783782 5.802429 11.298076 9.007700 0.000000 8.530412 10.427179 7.308345 4.914738 6.369677 4.650477 9.172782 8.627562 8.370236 6.973975 4.098103 3.441744 2.180182 2.707146 5.950844 10.602124 9.655785 1.104062 11.409607 10.985631 9.173051 6.507648 4.789108 3.764134 2.498137 6.638603 5.926903 6.593065 11.140829 9.456670 1.788253 0.000000 9.213437 10.859335 7.006888 4.883709 6.346182 4.340286 9.158456 8.372299 8.605271 7.249353 4.367430 3.049544 2.176017 3.122503 5.462550 10.567860 9.195272 1.107672 11.187633 10.567003 9.623812 7.035986 5.201943 3.124847 3.264303 6.366779 5.349407 5.882292 11.244550 8.818277 1.779984 1.781384 0.000000 6.536481 4.672306 5.316366 7.598398 6.139763 8.302356 3.447922 3.932406 4.715095 5.900496 8.511619 9.704673 10.444235 9.882180 7.850311 2.160055 3.432539 11.949713 1.095647 2.188037 5.130465 6.844982 8.264126 10.343734 10.620764 7.244949 8.798784 7.370476 2.494524 4.358348 12.403246 12.492105 12.277661 0.000000 7.687960 6.371475 4.565184 7.019865 5.778754 7.360749 3.955912 3.451463 5.401614 6.142341 8.149071 8.712788 9.652694 9.379810 6.624885 3.447045 2.165186 11.082222 2.191137 1.095413 6.382281 7.222664 8.185569 9.162302 10.252412 6.205871 7.446830 5.896687 4.350644 2.530686 11.451754 11.802481 11.267105 2.513811 0.000000 0.994716 2.355146 5.975024 5.981380 5.131599 7.263447 4.516015 5.719936 3.260234 3.694043 5.820518 8.176223 8.081618 6.954893 7.918814 4.979768 6.991088 9.374460 6.376487 7.268569 1.960958 3.247592 5.034547 9.165448 7.132578 7.381194 8.864694 8.251866 4.459563 7.880889 9.963170 9.299774 10.073689 6.939005 8.338206 0.000000 C18H15NO2 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 0 262.19809999999984 AuxInfo=1/0/N:18,15,19,20,16,17,14,11,12,10,13,6,4,7,9,8,5,21,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;;s3s7;s7;s5s9;s4;s6;s12;s11s13;s6;s7;s8;s13;s16;s17s19;s1s2s9;s10;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5520454 0.1781352 0.1392965 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= 12246 NPrTT= 63321 LenC2= 10573 LenP2D= 33991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.622637489950 -898.736919066703 -0.114281576753 -898.793397990443 -0.056478923740 -898.191159365046 0.602238625397 -898.920079568284 -0.728920203238 -898.967059827526 -0.046980259242 -898.971360740104 -0.004300912578 -898.971638894835 -0.000278154730 -898.971725734337 -0.000086839502 -898.971736618487 -0.000010884150 -898.971739634449 -0.000003015962 -898.971738883753 0.000000750696 -898.971740164101 -0.000001280348 -898.971740222469 -0.000000058369 -898.971740297014 -0.000000074544 -898.971740297758 -0.000000000744 -898.971740297943 -0.000000000185 -898.971740297932 0.000000000011 -898.971740297971 -0.000000000040 -898.971740298 19 8.944948654590e+02 -5.101446784082e+03 1.803876524998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207069. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.02D+03 1.72D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.05D+02 2.90D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.01D+00 9.24D-02. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 5.20D-04 1.98D-03. 81 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 8.41D-08 2.49D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.18D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.99D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 532 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.702 -27.957 231.669 -1.430 -6.151 102.777 687.840 -66.388 496.316 -4.546 -15.010 171.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3035.500S Thu Jan 4 05:42:14 2018 -18.81859 -18.77737 -14.00555 -10.05107 -9.95661 -9.95079 -9.94996 -9.93687 -9.92739 -9.91765 -9.91756 -9.91700 -9.91672 -9.91490 -9.91234 -9.91023 -9.90676 -9.90158 -9.89845 -9.89363 -9.87987 -1.02634 -0.94451 -0.87679 -0.78764 -0.77615 -0.75770 -0.71861 -0.69638 -0.68114 -0.68026 -0.63707 -0.62045 -0.61288 -0.58353 -0.57049 -0.53988 -0.53781 -0.51496 -0.48441 -0.47295 -0.46965 -0.44335 -0.42171 -0.42070 -0.41140 -0.40949 -0.40647 -0.39914 -0.38900 -0.37679 -0.37548 -0.37182 -0.36631 -0.36071 -0.35788 -0.34881 -0.34557 -0.32937 -0.32059 -0.31952 -0.31751 -0.29996 -0.29903 -0.29364 -0.28840 -0.28013 -0.24606 -0.24424 -0.22196 -0.21807 -0.20879 -0.20358 -0.11801 -0.06871 -0.05219 -0.03441 -0.02899 0.00339 0.03219 0.04237 0.09103 0.09279 0.09787 0.10404 0.11111 0.11666 0.12497 0.13142 0.13331 0.13988 0.14704 0.15057 0.15641 0.16218 0.16480 0.17124 0.17247 0.17734 0.18237 0.18646 0.19681 0.19996 0.21074 0.22072 0.22244 0.23244 0.23771 0.24000 0.24103 0.24950 0.25574 0.26313 0.26849 0.27157 0.27414 0.27935 0.28740 0.30185 0.30765 0.31460 0.32404 0.32795 0.32996 0.33864 0.34345 0.34996 0.35419 0.35866 0.35989 0.36474 0.37441 0.38047 0.38212 0.38486 0.39240 0.39483 0.39791 0.40718 0.41125 0.41448 0.41643 0.41872 0.43322 0.43656 0.44427 0.45309 0.46410 0.46787 0.47533 0.48646 0.48803 0.49071 0.49756 0.51665 0.52867 0.54605 0.56222 0.57278 0.58173 0.59126 0.59824 0.61148 0.62383 0.62656 0.63609 0.63829 0.65727 0.67103 0.69372 0.70927 0.71242 0.72339 0.73257 0.75681 0.78086 0.78362 0.79509 0.80346 0.81589 0.84816 0.86668 0.88515 0.88793 0.89533 0.92362 0.93751 0.95719 0.97299 0.98281 0.99927 1.00385 1.01403 1.02830 1.04266 1.05469 1.06473 1.08628 1.09503 1.11466 1.12131 1.12903 1.14876 1.17642 1.18414 1.20198 1.22027 1.22997 1.25777 1.30218 1.31997 1.33810 1.35172 1.41780 1.45282 1.46230 1.51919 1.59555 1.73918 22.25877 22.40587 22.47004 22.51784 22.55329 22.56913 22.58504 22.60750 22.62857 22.64933 22.66107 22.67976 22.69056 22.71648 22.72098 22.75154 22.77489 22.80403 31.56969 41.45364 41.53996 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 36 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.439530 -0.255716 -0.036075 0.246873 0.026726 0.321335 0.292182 -0.116774 0.173637 -0.402701 -0.379562 -0.577894 0.464143 -0.436595 -0.810988 -0.366845 -0.331392 -0.812603 -0.249067 -0.226052 0.112075 0.294343 0.240967 0.233637 0.232938 0.227226 0.212951 0.258039 0.298143 0.263251 0.226837 0.224774 0.237214 0.232095 0.233815 0.388594 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 20 21 O O N C C C C C C C C C C C C C C C C C C -0.050935 -0.255716 -0.036075 0.246873 0.026726 0.321335 0.292182 -0.116774 0.173637 -0.108359 -0.138595 -0.344257 0.464143 -0.203657 -0.112772 -0.068702 -0.068141 -0.123779 -0.016972 0.007763 0.112075 0.00000 -4.99804882e-01 1.97040264e-01 6.30236147e-02 3.61701837e+02 -2.79569730e+01 2.31668929e+02 -1.42977354e+00 -6.15082387e+00 1.02777355e+02 -5.9964 -2.8482 -0.0007 -0.0001 0.0003 6.9473 32.4195 34.4763 36.8523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3933 34.4132 36.8427 48.8685 66.0158 99.4725 137.7665 143.5520 178.6017 190.4687 198.7214 216.8404 244.5725 284.2408 295.4099 340.9960 364.5496 370.7530 408.9194 444.6578 450.4936 502.7383 505.4502 519.1940 527.1025 554.9238 564.0385 585.7061 607.8948 610.2077 630.6274 686.3945 718.6237 723.3812 729.0199 752.9669 787.2877 795.4483 825.4237 841.9917 852.3217 892.5937 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