Gaussian 09 GINC-KIMIK2027 CBGUSER 000135694 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,15,12,11,14,7,9,10,8,4,13,6,5,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s5;s6;s6;s4;s7s9;s3s8s11;s10;s9;s7;s8;s14s15;s16s17;s10;s14;s20;s21s22;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18776.inp" -scrdir="/scratch/" chk=000135694.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135694 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 16 16 14 12 12 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 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 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 0 0 2 0 0 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 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 3 3 13 5 6 11 7 8 9 10 12 16 13 17 12 15 14 20 13 24 25 18 21 18 26 19 27 19 28 29 30 22 31 23 32 23 33 34 1.2452 1.2451 1.4084 1.3921 1.4265 1.4766 1.3868 1.3759 1.4385 1.4639 1.3968 1.4097 1.4371 1.3833 1.4156 1.3938 1.4241 1.4185 1.3386 1.0721 1.0901 1.3917 1.4061 1.3862 1.0893 1.4071 1.087 1.4012 1.0838 1.0887 1.087 1.4005 1.0785 1.3877 1.0891 1.382 1.0862 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 1 1 2 5 5 6 4 4 7 4 4 9 5 5 12 5 5 13 6 6 12 6 6 14 4 4 13 7 7 9 3 3 8 10 10 18 9 9 18 7 7 19 8 8 19 14 14 15 16 16 17 10 10 22 14 14 23 20 20 23 21 21 22 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 13 13 6 11 11 7 8 8 9 10 10 12 16 16 13 17 17 12 15 15 14 20 20 13 24 24 9 25 25 8 11 11 18 21 21 18 26 26 19 27 27 19 28 28 15 29 29 17 30 30 22 31 31 23 32 32 23 33 33 22 34 34 124.3595 117.8173 117.8232 120.4933 104.7173 134.7894 125.405 111.7943 122.8007 114.4555 128.0828 117.4616 115.5211 117.1668 127.3121 105.2707 120.7846 133.9447 122.7955 120.5726 116.6318 119.3345 125.8847 114.7807 107.5972 126.0976 126.3048 121.3292 118.5608 120.11 129.4694 119.9099 110.6203 120.4201 121.6362 117.9436 121.3368 120.8126 117.8506 120.1444 120.4528 119.4029 118.1751 122.3076 119.5172 120.8737 120.8964 118.2298 120.9283 119.4573 119.6144 123.2896 121.8954 114.8148 121.1704 120.6163 118.2133 120.067 119.8248 120.1082 119.0558 120.4198 120.5244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 1 2 2 6 6 11 11 5 5 11 11 5 5 6 6 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 16 16 5 5 12 12 5 5 17 17 5 5 13 13 6 6 15 15 6 6 12 12 6 6 20 20 6 6 14 14 4 4 24 24 10 10 21 21 10 10 18 18 9 9 26 26 7 7 27 27 8 8 28 28 10 10 31 31 14 14 32 32 20 20 33 33 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 13 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 12 12 12 12 15 15 15 15 14 14 14 14 20 20 20 20 13 13 13 13 18 18 18 18 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 8 11 8 11 7 8 7 8 9 10 9 10 13 24 13 24 12 16 12 16 13 17 13 17 12 15 12 15 14 20 14 20 9 25 9 25 19 27 19 27 3 11 3 11 19 28 19 28 7 25 7 25 18 26 18 26 18 21 18 21 22 31 22 31 3 8 3 8 15 29 15 29 23 32 23 32 14 29 14 29 17 30 17 30 16 30 16 30 23 33 23 33 22 34 22 34 21 34 21 34 0.0157 -179.764 -179.9707 0.2496 0.0921 -179.9568 -179.8291 0.1221 -0.2228 179.7953 179.6697 -0.3122 -0.1219 179.6621 179.9739 -0.2422 0.0636 -179.9977 -179.8825 0.0562 -0.0766 179.9871 179.876 -0.0602 0.2189 -179.7621 -179.7972 0.2218 179.6952 -0.4046 -0.2863 179.614 -0.0706 179.907 179.998 -0.0245 -0.0083 -179.9989 179.9221 -0.0684 -179.8023 -0.0064 0.1216 179.9176 0.0138 179.9987 -179.9009 0.0841 -0.0756 179.9472 179.9061 -0.0711 -0.0157 179.9409 -179.9978 -0.0412 0.1506 -179.9018 -179.7604 0.1872 179.9223 -0.2511 -0.1735 179.6531 179.8985 0.0802 0.1151 -179.7032 0.0622 179.9591 -179.8873 0.0095 -0.08 179.9636 179.8689 -0.0875 -0.1332 179.9672 179.9089 0.0093 -0.0355 -179.9898 179.9551 0.0009 0.0328 179.9871 -179.9525 0.0017 0.0478 -179.9921 -179.79 0.1701 -0.0576 -179.9689 179.8998 -0.0114 0.0736 179.9848 -179.8864 0.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11263 LenP2D= 36976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.26D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01303 0.01553 0.01581 0.01609 0.01686 0.01761 0.01826 0.01905 0.01908 0.01939 0.01965 0.01977 0.01994 0.02004 0.02022 0.02033 0.02042 0.02057 0.02122 0.02125 0.02150 0.02187 0.02192 0.02198 0.02213 0.02231 0.02236 0.02243 0.02290 0.02328 0.09832 0.12726 0.15421 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16054 0.16129 0.21980 0.22108 0.22297 0.22549 0.23090 0.23437 0.23919 0.24273 0.24527 0.24869 0.24896 0.24986 0.25027 0.25055 0.26805 0.28538 0.32445 0.34574 0.34818 0.34903 0.34927 0.34974 0.35163 0.35182 0.35267 0.35413 0.35572 0.35928 0.36471 0.36757 0.37131 0.38200 0.39144 0.40426 0.40946 0.41635 0.42015 0.43153 0.43557 0.43982 0.45060 0.45313 0.45396 0.45652 0.46434 0.46589 0.46734 0.46909 0.47922 0.48895 0.56277 0.60687 0.77534 0.85137 RFO step: Lambda=-1.42208324D-06. 1 2 0.00128700 0.00000074 0.00000083 0.00000068 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 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.45969 2.45277 2.72161 2.71337 2.71452 2.77468 2.67448 2.70579 2.78046 2.77856 2.68314 2.72294 2.77000 2.64481 2.68440 2.73982 2.73400 2.70423 2.64140 2.05330 2.07331 2.73266 2.69696 2.59767 2.07072 2.64867 2.07102 2.71932 2.06573 2.07056 2.06945 2.64789 2.05423 2.64467 2.07161 2.68673 2.06918 2.06920 2.15717 2.05393 2.07209 2.07539 1.83405 2.37375 2.19106 1.94816 2.14397 2.02183 2.20520 2.05615 2.01807 2.04732 2.21779 1.82394 2.08260 2.37665 2.14115 2.09306 2.04898 2.08756 2.15417 2.04146 1.89745 2.26162 2.12410 2.11883 2.09668 2.06767 2.20116 2.16085 1.92118 2.10117 2.09853 2.08349 2.12141 2.05715 2.10463 2.09174 2.09148 2.09997 2.06861 2.10691 2.10766 2.10697 2.06714 2.10907 2.13214 2.08472 2.06632 2.12933 2.09926 2.05458 2.11431 2.06933 2.09955 2.10211 2.08728 2.09380 2.08062 2.10420 2.09837 -0.00250 3.14125 3.14114 0.00170 0.00303 -3.14072 -3.13693 0.00249 -0.00820 3.13389 3.13114 -0.00996 -0.00206 3.13416 3.14158 -0.00538 0.00288 -3.14158 -3.13631 0.00241 -0.00193 3.14106 3.13756 -0.00263 0.00821 -3.13198 -3.13383 0.00916 3.12907 -0.01530 -0.01202 3.12679 -0.00308 3.13751 -3.14148 -0.00089 -0.00062 3.14157 3.13773 -0.00326 -3.13912 0.00056 0.00071 3.14040 0.00098 -3.14113 -3.13866 0.00242 -0.00251 3.14007 3.13772 -0.00289 -0.00033 3.13965 -3.14060 -0.00062 0.00640 -3.13804 -3.13258 0.00616 3.13917 -0.00740 -0.00514 3.13148 3.14069 0.00095 0.00396 -3.13578 0.00269 3.14124 -3.13608 0.00247 -0.00274 3.14030 3.13604 -0.00411 -0.00575 3.13895 3.13749 -0.00099 -0.00093 3.14152 3.14006 -0.00067 0.00075 3.14148 -3.14032 0.00041 0.00057 3.14104 -3.13617 0.00430 -0.00200 -3.14116 3.13812 -0.00103 0.00312 -3.14090 -3.13734 0.00182 0.00005 0.00001 0.00040 0.00005 -0.00010 0.00009 0.00031 0.00001 0.00014 -0.00010 0.00008 0.00004 0.00022 0.00011 0.00011 -0.00001 0.00019 -0.00007 0.00027 0.00006 0.00004 0.00005 0.00008 0.00014 0.00001 0.00006 0.00004 0.00013 0.00003 0.00004 0.00004 0.00007 0.00012 0.00012 0.00002 0.00014 0.00005 0.00005 -0.00008 0.00004 0.00003 0.00001 0.00006 -0.00007 -0.00003 0.00002 0.00001 0.00008 -0.00015 0.00007 -0.00002 -0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00005 -0.00003 0.00008 -0.00002 -0.00008 0.00010 -0.00004 -0.00013 0.00018 0.00001 0.00004 -0.00005 -0.00003 0.00009 -0.00007 -0.00003 -0.00008 0.00011 -0.00001 0.00006 -0.00005 -0.00002 0.00004 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00003 -0.00005 0.00006 -0.00008 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00006 0.00004 -0.00001 -0.00002 0.00003 0.00008 0.00009 -0.00009 -0.00008 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00010 0.00131 0.00012 -0.00021 0.00031 0.00040 0.00024 0.00039 -0.00008 0.00003 0.00007 0.00036 0.00008 0.00002 0.00010 0.00035 -0.00016 -0.00006 0.00006 0.00007 0.00012 0.00004 0.00003 0.00004 -0.00001 0.00005 0.00016 0.00003 0.00006 0.00008 0.00010 0.00014 0.00011 0.00006 0.00011 0.00007 0.00005 0.00010 -0.00002 -0.00010 0.00004 0.00007 -0.00011 -0.00001 0.00001 0.00000 0.00004 -0.00015 0.00011 -0.00009 -0.00013 0.00022 -0.00014 0.00006 0.00008 -0.00007 -0.00015 0.00022 -0.00002 -0.00011 0.00013 -0.00011 -0.00063 0.00073 0.00010 0.00027 -0.00036 -0.00042 0.00025 0.00017 -0.00008 -0.00019 0.00028 0.00007 -0.00002 -0.00006 0.00005 0.00009 -0.00014 -0.00014 -0.00014 0.00028 0.00008 -0.00006 -0.00002 0.00017 -0.00022 0.00005 -0.00002 0.00005 -0.00003 0.00011 -0.00027 0.00015 0.00003 -0.00022 0.00019 -0.00006 -0.00010 0.00015 0.00100 0.00093 -0.00073 -0.00080 -0.00016 -0.00004 -0.00023 -0.00011 0.00042 0.00042 0.00052 0.00052 0.00006 0.00039 -0.00003 0.00030 -0.00014 0.00001 -0.00027 -0.00013 0.00012 0.00002 0.00023 0.00013 -0.00042 -0.00048 -0.00042 -0.00048 0.00064 0.00079 0.00064 0.00079 0.00016 0.00019 -0.00001 0.00003 0.00004 0.00000 0.00020 0.00016 -0.00014 -0.00007 -0.00001 0.00005 -0.00005 -0.00002 -0.00019 -0.00016 0.00013 0.00009 0.00019 0.00015 0.00001 0.00010 -0.00005 0.00004 -0.00034 -0.00019 -0.00048 -0.00033 0.00013 0.00039 0.00027 0.00054 0.00007 0.00001 -0.00022 -0.00028 -0.00015 0.00003 -0.00029 -0.00012 0.00015 0.00007 0.00030 0.00022 0.00031 0.00013 0.00022 0.00005 0.00005 0.00000 0.00009 0.00004 -0.00004 0.00001 -0.00007 -0.00002 -0.00003 0.00003 -0.00029 -0.00023 0.00010 -0.00003 0.00018 0.00005 -0.00016 -0.00003 -0.00022 -0.00009 -0.00004 -0.00003 -0.00029 -0.00007 0.00009 0.00011 0.00020 -0.00027 -0.00004 0.00002 0.00005 -0.00002 0.00009 0.00010 0.00018 -0.00023 0.00013 -0.00001 0.00032 0.00000 0.00002 -0.00014 0.00008 0.00022 -0.00001 0.00013 0.00004 0.00003 0.00004 0.00002 0.00002 0.00006 0.00007 0.00009 -0.00001 0.00006 0.00004 0.00006 -0.00022 0.00012 0.00009 0.00005 -0.00003 -0.00002 -0.00006 0.00006 0.00000 0.00004 -0.00006 0.00002 0.00001 0.00005 -0.00006 0.00020 0.00002 -0.00022 -0.00006 0.00009 -0.00003 -0.00008 0.00005 0.00003 0.00003 -0.00035 0.00032 0.00001 -0.00008 0.00007 0.00025 0.00000 -0.00025 0.00000 0.00000 0.00000 -0.00008 0.00041 -0.00033 -0.00008 0.00017 -0.00009 0.00000 0.00009 -0.00009 0.00004 0.00032 -0.00036 0.00001 -0.00018 0.00018 -0.00003 0.00017 -0.00014 -0.00004 0.00016 -0.00012 0.00004 -0.00011 0.00006 0.00000 -0.00005 0.00005 -0.00029 0.00011 -0.00021 0.00019 0.00045 0.00017 0.00072 0.00045 -0.00119 -0.00101 -0.00157 -0.00139 -0.00044 -0.00109 -0.00009 -0.00074 0.00041 0.00000 0.00071 0.00031 -0.00028 -0.00009 -0.00055 -0.00036 0.00119 0.00137 0.00102 0.00121 -0.00178 -0.00215 -0.00160 -0.00197 -0.00044 -0.00058 0.00001 -0.00013 -0.00006 0.00001 -0.00052 -0.00045 0.00034 -0.00001 0.00011 -0.00025 0.00015 0.00007 0.00042 0.00034 -0.00036 -0.00022 -0.00055 -0.00040 -0.00004 -0.00026 0.00014 -0.00008 0.00086 0.00048 0.00121 0.00083 -0.00033 -0.00103 -0.00069 -0.00139 -0.00006 0.00028 0.00053 0.00088 0.00034 -0.00006 0.00072 0.00033 -0.00036 -0.00017 -0.00074 -0.00055 -0.00075 -0.00035 -0.00053 -0.00013 -0.00014 -0.00002 -0.00021 -0.00009 0.00009 -0.00003 0.00017 0.00005 0.00008 -0.00007 0.00076 0.00061 -0.00028 0.00005 -0.00047 -0.00014 0.00043 0.00010 0.00058 0.00024 -0.00008 -0.00013 0.00102 0.00005 -0.00012 0.00042 0.00059 -0.00004 0.00036 -0.00007 0.00008 0.00004 0.00046 0.00018 0.00020 -0.00013 0.00048 -0.00016 0.00026 0.00006 0.00009 -0.00001 0.00012 0.00024 0.00003 0.00012 0.00009 0.00019 0.00007 0.00008 0.00010 0.00016 0.00020 0.00020 0.00005 0.00017 0.00011 0.00012 -0.00011 0.00011 0.00000 0.00009 0.00004 -0.00013 -0.00007 0.00007 0.00000 0.00008 -0.00021 0.00013 -0.00008 -0.00008 0.00016 0.00005 0.00008 -0.00014 -0.00013 -0.00007 0.00019 -0.00009 -0.00006 0.00016 -0.00008 -0.00098 0.00105 0.00010 0.00019 -0.00029 -0.00016 0.00025 -0.00009 -0.00009 -0.00019 0.00028 -0.00001 0.00039 -0.00039 -0.00003 0.00026 -0.00023 -0.00014 -0.00005 0.00019 0.00012 0.00026 -0.00038 0.00017 -0.00040 0.00023 -0.00006 0.00022 -0.00017 0.00007 -0.00011 0.00003 0.00007 -0.00032 0.00025 -0.00005 -0.00015 0.00020 0.00071 0.00104 -0.00094 -0.00061 0.00029 0.00013 0.00049 0.00033 -0.00077 -0.00059 -0.00105 -0.00087 -0.00038 -0.00070 -0.00012 -0.00045 0.00027 0.00001 0.00044 0.00018 -0.00016 -0.00007 -0.00032 -0.00023 0.00077 0.00089 0.00060 0.00073 -0.00114 -0.00136 -0.00096 -0.00118 -0.00028 -0.00039 0.00000 -0.00010 -0.00002 0.00001 -0.00031 -0.00028 0.00021 -0.00008 0.00009 -0.00020 0.00011 0.00006 0.00023 0.00018 -0.00024 -0.00013 -0.00035 -0.00025 -0.00003 -0.00016 0.00009 -0.00005 0.00053 0.00029 0.00073 0.00050 -0.00020 -0.00064 -0.00042 -0.00085 0.00001 0.00029 0.00031 0.00059 0.00019 -0.00003 0.00043 0.00020 -0.00021 -0.00010 -0.00044 -0.00033 -0.00044 -0.00022 -0.00031 -0.00008 -0.00009 -0.00003 -0.00012 -0.00005 0.00005 -0.00002 0.00010 0.00003 0.00004 -0.00004 0.00047 0.00038 -0.00018 0.00002 -0.00029 -0.00009 0.00026 0.00007 0.00035 0.00016 2.45961 2.45264 2.72263 2.71342 2.71440 2.77510 2.67507 2.70575 2.78082 2.77849 2.68322 2.72298 2.77046 2.64499 2.68460 2.73969 2.73447 2.70407 2.64166 2.05336 2.07339 2.73265 2.69708 2.59792 2.07075 2.64879 2.07112 2.71951 2.06580 2.07065 2.06955 2.64805 2.05443 2.64487 2.07167 2.68690 2.06929 2.06931 2.15706 2.05403 2.07209 2.07548 1.83409 2.37362 2.19099 1.94823 2.14397 2.02191 2.20500 2.05628 2.01799 2.04724 2.21795 1.82399 2.08268 2.37651 2.14102 2.09299 2.04918 2.08746 2.15410 2.04161 1.89738 2.26064 2.12515 2.11894 2.09687 2.06738 2.20099 2.16110 1.92109 2.10108 2.09833 2.08376 2.12140 2.05754 2.10425 2.09171 2.09174 2.09974 2.06847 2.10687 2.10785 2.10709 2.06740 2.10870 2.13231 2.08432 2.06655 2.12928 2.09949 2.05441 2.11438 2.06922 2.09958 2.10218 2.08696 2.09405 2.08056 2.10405 2.09857 -0.00179 -3.14090 3.14020 0.00109 0.00332 -3.14059 -3.13644 0.00283 -0.00896 3.13330 3.13009 -0.01083 -0.00244 3.13346 3.14145 -0.00583 0.00315 -3.14157 -3.13588 0.00259 -0.00210 3.14098 3.13725 -0.00286 0.00898 -3.13109 -3.13322 0.00989 3.12793 -0.01667 -0.01298 3.12561 -0.00337 3.13712 -3.14148 -0.00099 -0.00064 3.14158 3.13742 -0.00354 -3.13892 0.00048 0.00080 3.14020 0.00109 -3.14107 -3.13843 0.00260 -0.00274 3.13994 3.13737 -0.00314 -0.00036 3.13949 -3.14051 -0.00067 0.00693 -3.13775 -3.13185 0.00666 3.13897 -0.00804 -0.00556 3.13062 3.14070 0.00124 0.00427 -3.13519 0.00288 3.14121 -3.13565 0.00268 -0.00295 3.14020 3.13559 -0.00445 -0.00620 3.13873 3.13719 -0.00107 -0.00102 3.14150 3.13994 -0.00073 0.00080 3.14147 -3.14023 0.00044 0.00061 3.14099 -3.13570 0.00468 -0.00218 -3.14114 3.13783 -0.00113 0.00338 -3.14084 -3.13699 0.00197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000066 0.007285 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327693e-06 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 3 3 13 5 6 11 7 8 9 10 12 16 13 17 12 15 14 20 13 24 25 18 21 18 26 19 27 19 28 29 30 22 31 23 32 23 33 34 1.3016 1.2979 1.4402 1.4359 1.4365 1.4683 1.4153 1.4318 1.4714 1.4704 1.4199 1.4409 1.4658 1.3996 1.4205 1.4499 1.4468 1.431 1.3978 1.0866 1.0971 1.4461 1.4272 1.3746 1.0958 1.4016 1.0959 1.439 1.0931 1.0957 1.0951 1.4012 1.087 1.3995 1.0963 1.4218 1.095 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 A63 1 1 2 5 5 6 4 4 7 4 4 9 5 5 12 5 5 13 6 6 12 6 6 14 4 4 13 7 7 9 3 3 8 10 10 18 9 9 18 7 7 19 8 8 19 14 14 15 16 16 17 10 10 22 14 14 23 20 20 23 21 21 22 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 13 13 6 11 11 7 8 8 9 10 10 12 16 16 13 17 17 12 15 15 14 20 20 13 24 24 9 25 25 8 11 11 18 21 21 18 26 26 19 27 27 19 28 28 15 29 29 17 30 30 22 31 31 23 32 32 23 33 33 22 34 34 123.5967 117.6812 118.7219 118.9112 105.0831 136.0056 125.5383 111.6213 122.8403 115.8423 126.3489 117.8088 115.6271 117.3026 127.07 104.5038 119.3239 136.1722 122.6787 119.9232 117.398 119.6082 123.4247 116.9669 108.7161 129.5812 121.702 121.4003 120.131 118.4687 126.117 123.8074 110.0755 120.3881 120.2368 119.3749 121.5476 117.8657 120.5866 119.8479 119.8328 120.3193 118.5225 120.7173 120.7603 120.7205 118.4382 120.841 122.1627 119.4457 118.3916 122.0018 120.2789 117.7187 121.1409 118.5638 120.2952 120.4419 119.5922 119.9658 119.2107 120.5615 120.2276 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 2 2 6 6 11 11 5 5 11 11 5 5 6 6 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 16 16 5 5 12 12 5 5 17 17 5 5 13 13 6 6 15 15 6 6 12 12 6 6 20 20 6 6 14 14 4 4 24 24 10 10 21 21 10 10 18 18 9 9 26 26 7 7 27 27 8 8 28 28 10 10 31 31 14 14 32 32 20 20 33 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 13 13 13 13 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 12 12 12 12 15 15 15 15 14 14 14 14 20 20 20 20 13 13 13 13 18 18 18 18 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 8 11 8 11 7 8 7 8 9 10 9 10 13 24 13 24 12 16 12 16 13 17 13 17 12 15 12 15 14 20 14 20 9 25 9 25 19 27 19 27 3 11 3 11 19 28 19 28 7 25 7 25 18 26 18 26 18 21 18 21 22 31 22 31 3 8 3 8 15 29 15 29 23 32 23 32 14 29 14 29 17 30 17 30 16 30 16 30 23 33 23 33 22 34 22 34 21 34 21 -0.1432 -180.0198 179.9742 0.0977 0.1739 -179.9501 -179.7331 0.1429 -0.4696 179.5586 179.4011 -0.5707 -0.1182 179.5742 179.999 -0.3085 0.1652 -179.9991 -179.6976 0.1381 -0.1108 179.9693 179.7692 -0.1508 0.4706 -179.4495 -179.5551 0.5249 179.2826 -0.8769 -0.6887 179.1518 -0.1767 179.7662 -179.9937 -0.0509 -0.0354 179.999 179.7789 -0.1867 -179.8585 0.0323 0.0407 179.9315 0.0564 -179.9735 -179.8317 0.1384 -0.1436 179.9127 179.7784 -0.1654 -0.0189 179.8887 -179.9431 -0.0355 0.3668 -179.7964 -179.4839 0.3529 179.8613 -0.424 -0.2943 179.4204 179.9483 0.0544 0.2268 -179.667 0.1541 179.98 -179.6841 0.1418 -0.1568 179.9259 179.6816 -0.2357 -0.3296 179.8487 179.7652 -0.0565 -0.0534 179.9961 179.912 -0.0385 0.0428 179.9938 -179.9274 0.0236 0.0325 179.9681 -179.6893 0.2464 -0.1149 -179.975 179.801 -0.0592 0.1788 -179.9606 -179.7566 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.368274 0.000000 6.645122 6.929656 6.082975 2.866150 2.399427 2.537674 1.419856 3.746879 1.420525 3.844794 4.285477 0.000000 2.347362 2.357014 1.440212 2.329544 2.291306 3.754146 3.659147 1.465821 4.696076 4.676301 1.397771 4.658925 0.000000 8.416033 7.425166 7.304199 3.879648 4.986242 2.521324 5.219901 6.220606 2.871941 1.446768 4.800936 4.290150 6.076467 0.000000 8.362598 8.034749 7.512316 3.802084 4.221617 2.528885 3.773624 5.649413 1.449851 2.880910 5.193032 2.452640 6.096233 2.451864 0.000000 5.473264 6.590464 5.424139 3.803849 2.439272 4.390111 1.440916 2.853746 3.840834 5.858550 4.703283 2.560999 4.278118 6.643546 5.013623 0.000000 3.068592 4.611653 3.330090 3.678518 2.443736 4.905877 2.884950 1.399573 5.102490 6.251460 3.733834 4.298500 2.658472 7.425067 6.518955 2.486481 0.000000 8.995318 8.324126 8.004740 4.335822 5.107447 2.904891 4.937617 6.484464 2.465195 2.510148 5.542888 3.726354 6.658941 1.446061 1.374630 6.263888 7.515078 0.000000 4.496300 6.000759 4.737827 4.215993 2.787987 5.154852 2.459896 2.439858 4.930152 6.604800 4.703821 3.805543 3.883507 7.582395 6.224836 1.401618 1.439002 7.394385 0.000000 6.813469 5.370894 5.565432 3.110282 4.539240 2.554955 5.404552 5.329396 3.860281 1.431019 3.241436 5.085070 4.639094 2.453296 4.308620 6.797870 6.709044 3.789135 7.325172 0.000000 9.421653 8.161161 8.233439 5.082396 6.300759 3.830150 6.629331 7.453649 4.298784 2.491887 5.771998 5.716019 7.126315 1.427170 3.741075 8.059168 8.717070 2.480436 8.960297 2.814718 0.000000 8.017312 6.353385 6.736117 4.510796 5.937502 3.838701 6.755683 6.714686 4.994216 2.477179 4.553486 6.313100 5.941405 2.831470 5.133320 8.165712 8.100441 4.277241 8.724550 1.401201 2.433532 0.000000 9.259840 7.712788 8.002399 5.346391 6.707668 4.349880 7.293429 7.674430 5.180662 2.879943 5.684974 6.588258 7.082083 2.461956 4.912440 8.733350 9.020757 3.771277 9.470769 2.450199 1.399500 1.421757 0.000000 4.066466 2.596578 2.783446 2.317235 3.371614 3.198045 4.721388 3.377249 4.588289 3.406966 1.086558 5.181630 2.174992 4.841303 5.717001 5.785516 4.734123 5.821111 5.772689 2.818411 5.575968 3.953171 5.231500 0.000000 7.578345 7.995113 7.102374 3.962673 3.408939 3.514147 2.187163 4.669960 2.169667 4.688654 5.380613 1.097148 5.695540 4.868803 2.630565 2.846263 5.003019 4.004040 4.229735 6.012710 6.260585 7.163141 7.277827 6.276981 0.000000 9.051826 8.923899 8.301479 4.651213 4.805518 3.507650 4.051058 6.229484 2.188135 3.976517 6.092966 2.632002 6.865385 3.451722 1.095779 5.076720 6.918986 2.150177 6.400872 5.404365 4.628843 6.201342 5.884547 6.703666 2.332762 0.000000 6.517163 7.686392 6.515585 4.720295 3.438224 5.084658 2.201928 3.949570 4.255772 6.522676 5.735466 2.847825 5.371120 7.126406 5.200809 1.095939 3.476643 6.535749 2.171752 7.587235 8.553565 8.918115 9.356884 6.808862 2.695534 5.028274 0.000000 2.519385 4.485256 3.197228 4.543808 3.443724 5.857149 3.978013 2.171803 6.161671 7.137823 4.304649 5.391374 3.016369 8.376270 7.589179 3.471306 1.093136 8.547842 2.207875 7.449949 9.624358 8.816190 9.827978 5.190271 6.085081 8.009837 4.371841 0.000000 10.090936 9.390902 9.096463 5.431442 6.170357 4.000364 5.899240 7.561093 3.463953 3.489848 6.627043 4.604973 7.754418 2.191048 2.152778 7.165708 8.556617 1.095694 8.358015 4.643476 2.682576 4.881357 4.079565 6.862556 4.688165 2.493924 7.328496 9.602074 0.000000 5.017868 6.777633 5.485516 5.309935 3.883068 6.235023 3.451856 3.422885 5.926704 7.690684 5.740433 4.712056 4.812056 8.637173 7.161140 2.161694 2.183715 8.379763 1.095106 8.419584 10.026002 9.819237 10.560529 6.794217 4.966416 7.233521 2.493233 2.518915 9.309680 0.000000 5.882516 4.312550 4.605272 2.816668 4.225514 2.803934 5.315062 4.748053 4.255698 2.190474 2.473769 5.285699 3.836386 3.450951 4.990815 6.620013 6.147507 4.689572 6.944673 1.087049 3.901036 2.135881 3.419008 1.823418 6.306306 6.072677 7.515268 6.775871 5.618579 8.024336 0.000000 10.461933 9.250377 9.292332 6.027013 7.162148 4.695621 7.335644 8.384042 4.903335 3.475354 6.813792 6.281434 8.147690 2.175939 4.048344 8.736865 9.600672 2.677218 9.733542 3.910889 1.096251 3.433418 2.169849 6.660999 6.669505 4.747588 9.126515 10.545525 2.411150 10.775679 4.997281 0.000000 8.119887 6.234462 6.818916 5.161520 6.595676 4.715938 7.548714 7.195278 5.971889 3.461462 4.906864 7.238760 6.236314 3.926414 6.204817 8.922467 8.594702 5.372192 9.355097 2.162780 3.426470 1.094963 2.185292 4.105148 8.138632 7.280415 9.739810 9.210521 5.958064 10.442159 2.447564 4.341108 0.000000 10.196383 8.529665 8.919939 6.420767 7.793835 5.444851 8.387323 8.730881 6.245565 3.974890 6.678374 7.659396 8.075169 3.455982 5.877811 9.827508 10.088113 4.650861 10.561748 3.440706 2.171617 2.188114 1.094973 6.136614 8.315243 6.796723 10.442169 10.873894 4.769925 11.652374 4.315553 2.509267 2.519924 0.000000 0.4401829 0.1939102 0.1346149 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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11206 LenP2D= 36645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.42D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -972.187538999940 -972.318496701700 -0.130957701760 -972.494347076237 -0.175850374537 -972.465449452424 0.028897623813 -972.513031871535 -0.047582419110 -972.554222105744 -0.041190234209 -972.571370274246 -0.017148168502 -972.575093706552 -0.003723432307 -972.575675422276 -0.000581715724 -972.575717944647 -0.000042522371 -972.575721247811 -0.000003303164 -972.575667779362 0.000053468449 -972.575668033575 -0.000000254213 -972.575667898780 0.000000134795 -972.575668297603 -0.000000398823 -972.575668333175 -0.000000035572 -972.575668338821 -0.000000005646 -972.575668339094 -0.000000000272 -972.575668339161 -0.000000000068 -972.575668339190 -0.000000000028 -972.575668339212 -0.000000000023 -972.575668339 21 9.697433268624e+02 -5.705796988182e+03 2.042900888618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85181835e+00 2.13077732e+00 5.57917679e-03 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 8 8 7 6 6 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 -0.069813472 0.009417098 -0.000087989 0.024819570 -0.061856333 -0.000136166 0.013575326 0.025602159 0.000178847 0.025926310 -0.029790320 -0.000138201 0.013265487 0.016231238 0.000109800 -0.004087065 -0.015094897 0.000040483 0.003737523 0.010152311 0.000071934 -0.040410264 -0.017505296 0.000004415 -0.026298365 0.008569295 0.000111559 -0.006996877 -0.009727241 0.000096799 0.061952456 0.013286161 0.000043009 0.003668158 0.007668816 -0.000030823 -0.021290526 -0.003392984 -0.000039594 0.007238702 -0.012710823 -0.000074203 0.047973782 0.010452254 -0.000182075 -0.022098911 0.010380692 0.000059172 -0.012037349 -0.011941312 0.000030065 -0.011967367 0.048027886 -0.000115658 0.009038738 0.025687863 -0.000021864 -0.006725733 -0.010940199 0.000084039 0.013866864 -0.006872813 -0.000000448 -0.022929228 -0.010145469 0.000167790 0.023229402 0.007371247 -0.000152431 0.001045926 -0.009875174 0.000005618 0.004634154 0.004236790 -0.000025006 -0.003671040 0.004273816 0.000020029 0.000696344 0.006377452 -0.000002978 -0.003873647 -0.006062293 -0.000002162 0.005644272 -0.000655930 -0.000049340 -0.004317627 0.002988152 0.000018355 -0.009971784 -0.001682304 0.000015367 0.001590507 0.006242468 -0.000037865 -0.001694024 -0.005837276 0.000066969 0.006279759 -0.002875033 -0.000027444 0.069813472 0.016827564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -972.606921710040 -972.607030846737 -0.000109136697 -972.607029493035 0.000001353702 -972.607030875680 -0.000001382645 -972.607029953351 0.000000922329 -972.607032389251 -0.000002435901 -972.607032495501 -0.000000106250 -972.607032496203 -0.000000000701 -972.607032496292 -0.000000000089 -972.607032496370 -0.000000000078 -972.607032496366 0.000000000004 -972.607032496 11 9.679232584655e+02 -5.646531522143e+03 2.014393150288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.782458 -18.781656 -14.196670 -9.965968 -9.957084 -9.945951 -9.942068 -9.941236 -9.940284 -9.939768 -9.939026 -9.938865 -9.935753 -9.935735 -9.935285 -9.930693 -9.927349 -9.926603 -9.926199 -9.924736 -9.924409 -9.923941 -9.921175 -1.089369 -0.932800 -0.846157 -0.816307 -0.789695 -0.775339 -0.747595 -0.726394 -0.713684 -0.696832 -0.676982 -0.674516 -0.640037 -0.610819 -0.583940 -0.575767 -0.561351 -0.549318 -0.525465 -0.506465 -0.486093 -0.478422 -0.470214 -0.454295 -0.450793 -0.447211 -0.443022 -0.426119 -0.422115 -0.412944 -0.403767 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13275 0.85885 0.98830 0.93369 0.88415 1.35169 1.05120 0.19774 0.44566 0.38508 1.13276 0.85884 0.98995 0.92463 1.28516 0.94517 1.05695 0.41380 0.23384 0.38143 1.15963 0.83048 0.89017 0.65106 0.96620 0.98006 0.97219 0.11020 0.11238 0.31341 1.17430 0.81371 0.74582 0.46015 0.92136 0.89976 0.79481 -0.10846 -0.16532 0.22515 1.17424 0.81360 0.74268 0.52611 0.91315 0.92914 0.80170 0.20750 0.06785 0.23142 1.17438 0.81366 0.74907 0.55008 0.92082 0.90708 0.75120 -0.14592 -0.14492 0.21397 1.17430 0.81375 0.75464 0.42593 0.92745 0.93056 0.77412 -0.19928 -0.41788 0.19910 1.17430 0.81376 0.75390 0.40579 0.93936 0.89288 0.79430 -0.12074 -0.17575 0.21525 1.17435 0.81379 0.75157 0.45689 0.92624 0.90608 0.77136 -0.04606 -0.42414 0.21242 1.17433 0.81375 0.74854 0.48257 0.90290 0.91963 0.78335 -0.16930 -0.09377 0.21639 1.17439 0.81386 0.75294 0.61388 0.91280 0.94570 0.73717 0.19656 0.20708 0.22179 1.17439 0.81381 0.75208 0.63883 0.92660 0.94524 0.72741 0.29103 0.21578 0.24281 1.17432 0.81382 0.75671 0.38396 0.89101 0.83883 0.85926 -0.07217 -0.12297 0.22789 1.17436 0.81379 0.75519 0.45742 0.92141 0.92104 0.76113 -0.30305 -0.12462 0.20747 1.17436 0.81394 0.74979 0.58357 0.91904 0.94317 0.75834 0.12047 0.18847 0.24919 1.17440 0.81398 0.75530 0.56631 0.91432 0.94647 0.73946 0.09543 0.19971 0.24218 1.17443 0.81396 0.75914 0.58540 0.96159 0.92172 0.70660 0.15925 0.10108 0.21085 1.17436 0.81395 0.75033 0.57539 0.95058 0.91334 0.75549 0.21150 0.09689 0.24446 1.17441 0.81412 0.75453 0.52745 0.93943 0.91102 0.75266 0.10395 -0.01117 0.24721 1.17436 0.81393 0.75460 0.53387 0.95139 0.91801 0.75043 0.09877 0.07018 0.24027 1.17437 0.81398 0.75180 0.57386 0.92678 0.93212 0.75666 0.13091 0.13038 0.24876 1.17440 0.81408 0.75289 0.55119 0.91437 0.94527 0.74904 -0.01357 0.15686 0.24086 1.17441 0.81411 0.75560 0.54767 0.93591 0.92701 0.74108 0.09987 0.00566 0.23653 0.51253 0.21049 0.51459 0.23027 0.51636 0.23592 0.51442 0.23661 0.50913 0.19245 0.51519 0.24237 0.51446 0.25107 0.52351 0.25714 0.51578 0.23950 0.51521 0.24807 0.51533 0.24807 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 O O N C C 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 -0.229112 -0.222525 0.014235 0.238730 -0.407392 0.210579 0.617324 0.306957 0.457506 0.221610 -0.576184 -0.727975 0.249341 0.415858 -0.500352 -0.447563 -0.394032 -0.486280 -0.213601 -0.305808 -0.439624 -0.285374 -0.237852 0.276977 0.255141 0.247720 0.248976 0.298418 0.242440 0.234463 0.219347 0.244725 0.236721 0.236603 0.00000 2.05051512e+00 2.27987546e+00 1.36400650e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2119 5.7949 0.0347 7.7939 -123.4692 -126.4922 -137.2418 -22.6268 -0.1768 -0.2260 5.5985 2.5755 -8.1741 -22.6268 -0.1768 -0.2260 127.2117 102.7473 0.2098 71.4625 83.3604 0.2410 -15.9899 -8.4132 0.9753 -0.2804 -6346.7261 -3023.0862 -148.4218 -442.0330 -6.4727 -325.7158 -4.3962 -0.5754 -0.6900 -1668.0927 -1258.6239 -570.8023 -3.0890 -1.6235 30.0970 0 -972.6070325 6.711E-9 8.761E-5 4.1623507,1.9148556,-6.0772063,-16.822481,-0.131429,-0.1680403 C01 [X(C20H11N1O2)] 2.0505151 2.2798755 0.0136401 @ -0.000057452 -0.000040888 -0.000080313 -0.000032428 -0.000031396 -0.000080614 -0.000192258 -0.000217175 0.000227234 0.000178582 0.000042864 -0.000002143 -0.000070066 -0.000262585 0.000028163 -0.000020187 -0.000127533 -0.000002655 -0.000005886 0.000273224 0.000005122 0.000059768 0.000161861 -0.000022278 0.000151025 0.000151694 -0.000003300 -0.000151973 -0.000213975 0.000010913 0.000081373 -0.000148431 -0.000013871 -0.000106141 -0.000005236 0.000000911 0.000055742 0.000098323 -0.000044897 0.000156944 0.000206585 -0.000016979 -0.000164424 0.000050844 -0.000000189 0.000017414 0.000044852 -0.000001843 -0.000114246 -0.000049629 -0.000002859 0.000052072 -0.000087137 0.000005734 0.000020807 -0.000001451 -0.000006785 -0.000080246 0.000133683 -0.000010269 0.000029998 -0.000012955 0.000005390 0.000008394 -0.000010643 -0.000000993 0.000057787 -0.000046952 0.000003397 0.000161948 0.000016919 -0.000034192 0.000044206 0.000029634 -0.000004039 0.000050228 0.000014685 0.000003072 -0.000035301 0.000038845 0.000001053 -0.000018297 -0.000039846 0.000003710 0.000010463 0.000056717 -0.000010209 -0.000012003 0.000059262 0.000001335 -0.000099241 -0.000070230 0.000041640 0.000008872 0.000031707 -0.000000147 -0.000044030 -0.000045323 0.000006631 0.000058560 -0.000000314 -0.000005730 286.2194999999998 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,15,12,11,14,7,9,10,8,4,13,6,5,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s5;s6;s6;s4;s7s9;s3s8s11;s10;s9;s7;s8;s14s15;s16s17;s10;s14;s20;s21s22;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000135694 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,15,12,11,14,7,9,10,8,4,13,6,5,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s5;s6;s6;s4;s7s9;s3s8s11;s10;s9;s7;s8;s14s15;s16s17;s10;s14;s20;s21s22;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2267.inp" -scrdir="/scratch/" chk=000135694-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 000135694 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 16 16 14 12 12 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 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 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 0 0 2 0 0 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 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| 0.000253 0.000088 0.093250 0.019240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.869727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.6080817169 252 596 252 77 77 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 34 34 34 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 0 286.2194999999998 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,15,12,11,14,7,9,10,8,4,13,6,5,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s5;s6;s6;s4;s7s9;s3s8s11;s10;s9;s7;s8;s14s15;s16s17;s10;s14;s20;s21s22;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290968 0.000000 1.301614 1.297948 0.000000 4.659572 4.274448 3.718147 0.000000 4.268964 4.621914 3.694230 1.435853 0.000000 6.092780 5.527040 5.110155 1.436460 2.473738 0.000000 5.401485 6.010639 5.010336 2.535155 1.415275 2.954835 0.000000 2.909060 3.737155 2.590667 2.372114 1.431842 3.710114 2.500212 0.000000 6.930910 6.737989 6.126493 2.463917 2.772826 1.471357 2.477012 4.199658 0.000000 7.002600 5.982481 5.868288 2.594038 3.869341 1.470352 4.420837 4.966134 2.519005 0.000000 3.649929 2.841771 2.503627 1.468298 2.305384 2.693324 3.684308 2.347123 3.913732 3.368274 0.000000 6.645122 6.929656 6.082975 2.866149 2.399427 2.537673 1.419855 3.746879 1.420525 3.844795 4.285477 0.000000 2.347362 2.357014 1.440212 2.329544 2.291306 3.754146 3.659147 1.465821 4.696076 4.676301 1.397771 4.658925 0.000000 8.416032 7.425166 7.304199 3.879648 4.986242 2.521324 5.219900 6.220606 2.871941 1.446768 4.800936 4.290150 6.076467 0.000000 8.362599 8.034749 7.512317 3.802085 4.221617 2.528885 3.773624 5.649414 1.449851 2.880911 5.193033 2.452640 6.096234 2.451864 0.000000 5.473264 6.590464 5.424139 3.803849 2.439272 4.390111 1.440916 2.853746 3.840834 5.858551 4.703284 2.560999 4.278118 6.643546 5.013623 0.000000 3.068592 4.611652 3.330090 3.678517 2.443735 4.905876 2.884950 1.399572 5.102490 6.251460 3.733834 4.298499 2.658472 7.425066 6.518955 2.486480 0.000000 8.995318 8.324126 8.004741 4.335823 5.107447 2.904891 4.937617 6.484464 2.465195 2.510148 5.542888 3.726354 6.658942 1.446061 1.374631 6.263888 7.515077 0.000000 4.496300 6.000759 4.737827 4.215993 2.787986 5.154852 2.459896 2.439858 4.930153 6.604800 4.703821 3.805543 3.883507 7.582395 6.224836 1.401618 1.439002 7.394385 0.000000 6.813469 5.370895 5.565432 3.110282 4.539241 2.554956 5.404552 5.329397 3.860281 1.431018 3.241436 5.085070 4.639094 2.453296 4.308620 6.797870 6.709044 3.789134 7.325173 0.000000 9.421653 8.161162 8.233439 5.082396 6.300759 3.830150 6.629331 7.453649 4.298783 2.491886 5.771998 5.716019 7.126315 1.427170 3.741075 8.059168 8.717070 2.480435 8.960297 2.814718 0.000000 8.017312 6.353386 6.736118 4.510796 5.937503 3.838702 6.755683 6.714686 4.994216 2.477178 4.553485 6.313099 5.941405 2.831470 5.133320 8.165712 8.100441 4.277240 8.724550 1.401200 2.433532 0.000000 9.259840 7.712788 8.002399 5.346392 6.707669 4.349881 7.293429 7.674430 5.180662 2.879943 5.684974 6.588259 7.082084 2.461956 4.912440 8.733351 9.020756 3.771277 9.470769 2.450199 1.399501 1.421757 0.000000 4.066466 2.596578 2.783446 2.317235 3.371613 3.198045 4.721387 3.377249 4.588289 3.406966 1.086557 5.181630 2.174992 4.841302 5.717001 5.785516 4.734122 5.821110 5.772689 2.818411 5.575968 3.953171 5.231500 0.000000 7.578345 7.995114 7.102374 3.962673 3.408939 3.514147 2.187162 4.669960 2.169667 4.688655 5.380613 1.097148 5.695540 4.868803 2.630565 2.846263 5.003019 4.004040 4.229735 6.012711 6.260585 7.163141 7.277828 6.276980 0.000000 9.051826 8.923899 8.301479 4.651213 4.805518 3.507649 4.051058 6.229484 2.188134 3.976517 6.092966 2.632002 6.865385 3.451722 1.095778 5.076720 6.918985 2.150177 6.400872 5.404365 4.628842 6.201341 5.884548 6.703665 2.332763 0.000000 6.517163 7.686392 6.515585 4.720294 3.438223 5.084657 2.201928 3.949570 4.255771 6.522676 5.735466 2.847824 5.371120 7.126405 5.200809 1.095939 3.476642 6.535749 2.171753 7.587234 8.553564 8.918115 9.356884 6.808862 2.695534 5.028273 0.000000 2.519385 4.485256 3.197229 4.543808 3.443724 5.857149 3.978013 2.171803 6.161671 7.137824 4.304650 5.391374 3.016369 8.376270 7.589179 3.471306 1.093136 8.547842 2.207874 7.449950 9.624358 8.816191 9.827979 5.190271 6.085081 8.009837 4.371841 0.000000 10.090936 9.390902 9.096464 5.431442 6.170358 4.000365 5.899239 7.561093 3.463953 3.489848 6.627043 4.604973 7.754418 2.191048 2.152779 7.165708 8.556617 1.095694 8.358015 4.643476 2.682576 4.881356 4.079565 6.862555 4.688166 2.493924 7.328496 9.602074 0.000000 5.017869 6.777633 5.485517 5.309935 3.883067 6.235022 3.451856 3.422886 5.926705 7.690684 5.740433 4.712056 4.812056 8.637173 7.161140 2.161694 2.183716 8.379763 1.095106 8.419584 10.026002 9.819237 10.560530 6.794217 4.966416 7.233522 2.493233 2.518915 9.309680 0.000000 5.882515 4.312550 4.605272 2.816669 4.225514 2.803934 5.315062 4.748054 4.255699 2.190474 2.473768 5.285699 3.836386 3.450951 4.990816 6.620013 6.147507 4.689572 6.944673 1.087050 3.901037 2.135882 3.419009 1.823417 6.306307 6.072677 7.515268 6.775871 5.618579 8.024336 0.000000 10.461933 9.250377 9.292331 6.027013 7.162148 4.695621 7.335643 8.384042 4.903335 3.475353 6.813792 6.281434 8.147690 2.175939 4.048344 8.736865 9.600672 2.677218 9.733542 3.910889 1.096251 3.433417 2.169849 6.660999 6.669505 4.747588 9.126515 10.545525 2.411150 10.775679 4.997281 0.000000 8.119887 6.234463 6.818917 5.161520 6.595677 4.715938 7.548714 7.195278 5.971889 3.461462 4.906864 7.238760 6.236314 3.926414 6.204817 8.922468 8.594702 5.372192 9.355097 2.162780 3.426471 1.094963 2.185291 4.105149 8.138632 7.280414 9.739810 9.210522 5.958064 10.442160 2.447564 4.341107 0.000000 10.196382 8.529665 8.919939 6.420767 7.793835 5.444851 8.387322 8.730881 6.245565 3.974889 6.678373 7.659396 8.075168 3.455982 5.877812 9.827508 10.088112 4.650861 10.561748 3.440705 2.171617 2.188114 1.094972 6.136614 8.315243 6.796722 10.442168 10.873894 4.769925 11.652374 4.315553 2.509267 2.519923 0.000000 C20H11NO2 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 0 286.2194999999998 AuxInfo=1/0/N:23,22,19,21,16,20,17,18,15,12,11,14,7,9,10,8,4,13,6,5,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s5;s6;s6;s4;s7s9;s3s8s11;s10;s9;s7;s8;s14s15;s16s17;s10;s14;s20;s21s22;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4401829 0.1939102 0.1346149 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= 12880 NPrTT= 67677 LenC2= 11206 LenP2D= 36645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.42D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -972.225329315787 -972.349527513483 -0.124198197695 -972.512537485960 -0.163009972478 -970.977744032188 1.534793453773 -972.362851201146 -1.385107168958 -972.519335849865 -0.156484648719 -972.555300147566 -0.035964297701 -972.570372581302 -0.015072433736 -972.603882884350 -0.033510303047 -972.606136503639 -0.002253619289 -972.606906964483 -0.000770460844 -972.606949982084 -0.000043017601 -972.606958095192 -0.000008113108 -972.607032893954 -0.000074798762 -972.607033003565 -0.000000109612 -972.607033006450 -0.000000002885 -972.607033132241 -0.000000125791 -972.607033353459 -0.000000221218 -972.607033363992 -0.000000010532 -972.607033364760 -0.000000000769 -972.607033364825 -0.000000000064 -972.607033364816 0.000000000008 -972.607033365 22 9.679232669869e+02 -5.646531492157e+03 2.014393110088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226653. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.35D+03 2.80D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.02D+03 8.28D+00. 102 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 3.72D+00 1.44D-01. 102 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.95D-03 4.64D-03. 91 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.27D-06 8.25D-05. 26 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 9.18D-11 1.29D-06. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.80D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 527 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.004 -18.734 308.879 0.483 0.202 83.061 1096.658 -33.474 827.089 1.925 0.278 128.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3499.400S Sun Jul 9 20:24:51 2017 -18.78247 -18.78166 -14.19667 -9.96597 -9.95709 -9.94595 -9.94207 -9.94124 -9.94028 -9.93977 -9.93903 -9.93887 -9.93575 -9.93573 -9.93528 -9.93069 -9.92735 -9.92660 -9.92620 -9.92474 -9.92441 -9.92394 -9.92117 -1.08937 -0.93280 -0.84616 -0.81631 -0.78969 -0.77534 -0.74759 -0.72639 -0.71368 -0.69683 -0.67698 -0.67452 -0.64004 -0.61082 -0.58394 -0.57577 -0.56135 -0.54932 -0.52546 -0.50647 -0.48609 -0.47842 -0.47022 -0.45430 -0.45079 -0.44721 -0.44302 -0.42612 -0.42212 -0.41294 -0.40377 -0.39885 -0.39239 -0.38914 -0.38037 -0.37832 -0.36451 -0.36110 -0.35097 -0.33382 -0.32847 -0.32687 -0.31864 -0.31267 -0.30653 -0.29150 -0.27045 -0.25259 -0.24983 -0.24094 -0.22608 -0.22427 -0.22249 -0.20834 -0.14653 -0.10757 -0.08522 -0.06429 -0.04132 -0.02306 -0.00797 0.02055 0.05848 0.06768 0.07973 0.08734 0.09453 0.09872 0.10306 0.10392 0.11301 0.11870 0.12147 0.12457 0.13721 0.14038 0.14926 0.15214 0.17014 0.17655 0.18770 0.19289 0.19327 0.19820 0.20431 0.21104 0.22066 0.22896 0.23196 0.23450 0.24509 0.24862 0.25491 0.26314 0.26562 0.26878 0.27388 0.27841 0.28145 0.28627 0.29034 0.30339 0.30959 0.31592 0.31878 0.32527 0.32661 0.33072 0.34201 0.34582 0.34920 0.35067 0.35523 0.36358 0.36505 0.36558 0.37219 0.37349 0.37879 0.38068 0.38150 0.39089 0.39933 0.40080 0.40997 0.41988 0.42216 0.42325 0.43382 0.43979 0.46215 0.46283 0.46622 0.47560 0.48363 0.49590 0.50266 0.51129 0.52400 0.52711 0.54181 0.55525 0.56792 0.56842 0.57542 0.57904 0.58731 0.59475 0.59832 0.60541 0.60963 0.61337 0.62870 0.63470 0.65526 0.66865 0.68563 0.69826 0.70409 0.71986 0.72652 0.74487 0.75136 0.78073 0.79390 0.81115 0.82548 0.84146 0.87441 0.88729 0.91728 0.92318 0.93726 0.94438 0.95033 0.96542 0.97991 0.98663 0.99061 0.99987 1.01473 1.02106 1.04193 1.07275 1.08518 1.11728 1.12972 1.15005 1.15608 1.15949 1.18667 1.20553 1.22725 1.23939 1.25826 1.26771 1.28515 1.33267 1.36514 1.39756 1.41412 1.44360 1.45415 1.53253 1.57443 1.77219 22.21362 22.42465 22.46580 22.49893 22.52359 22.56007 22.57307 22.58752 22.61711 22.62863 22.66271 22.67932 22.69284 22.72407 22.73958 22.74645 22.76288 22.77725 22.79102 22.82184 31.37100 41.46824 41.57817 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 O O N C C 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 -0.229119 -0.222524 0.014246 0.238653 -0.407319 0.210666 0.617329 0.307022 0.457543 0.221491 -0.576009 -0.727986 0.249239 0.415850 -0.500391 -0.447590 -0.394148 -0.486238 -0.213617 -0.305792 -0.439593 -0.285373 -0.237863 0.276957 0.255144 0.247724 0.248975 0.298437 0.242434 0.234463 0.219348 0.244717 0.236721 0.236606 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 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.229119 -0.222524 0.014246 0.238653 -0.407319 0.210666 0.617329 0.307022 0.457543 0.221491 -0.299052 -0.472842 0.249239 0.415850 -0.252667 -0.198615 -0.095712 -0.243804 0.020846 -0.086444 -0.194876 -0.048652 -0.001257 0.00000 -2.13317325e+00 -2.20267192e+00 1.08323761e-02 4.42004439e+02 -1.87343351e+01 3.08878846e+02 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