Gaussian 09 GINC-KIMIK2035 CBGUSER 000170542 EM64L-G09RevD.01 6-Sep-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 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,12,14,11,8,9,6,5,16,13,7,10,15,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:37OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s5;s6;s1s11;s12s13;s3s4s7;s4;s16;s16;s17;s18;s19s20;s1;s8;s9;s11;s12;s14;s4;s17;s18;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13906.inp" -scrdir="/scratch/" chk=000170542.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 000170542 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 16 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 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 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 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 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 20 21 22 22 22 13 22 10 31 15 15 16 28 6 8 11 9 12 8 10 15 23 10 24 13 25 14 26 14 27 17 18 19 29 20 30 21 32 21 33 34 35 36 37 1.3613 1.4267 1.363 0.9725 1.2406 1.4008 1.4166 1.0172 1.4152 1.4043 1.4045 1.4044 1.4045 1.3951 1.3917 1.4565 1.089 1.3952 1.0887 1.3952 1.0886 1.3952 1.0882 1.3917 1.0846 1.3844 1.3845 1.3948 1.0796 1.3949 1.0864 1.3947 1.0863 1.395 1.0861 1.086 1.0954 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 15 15 16 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 2 2 7 5 5 13 6 6 14 1 1 11 12 12 13 3 3 4 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 35 35 36 1 2 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 22 22 22 22 31 16 28 28 8 11 11 9 12 12 10 15 15 7 23 23 10 24 24 7 9 9 13 25 25 14 26 26 11 14 14 13 27 27 4 7 7 17 18 18 19 29 29 20 30 30 21 32 32 21 33 33 20 34 34 35 36 37 36 37 37 117.0612 109.1481 128.4262 117.6399 113.9225 119.2698 119.279 121.4512 119.2669 119.2776 121.4555 120.0471 119.1014 120.8515 120.6911 119.2743 120.0335 120.6978 119.6992 119.6031 120.8876 119.085 120.0274 120.666 120.213 119.1209 120.677 120.4754 118.8476 119.9264 120.0141 120.0594 120.041 116.0867 123.8724 125.2015 118.9821 115.8057 119.2316 119.2507 121.5177 119.247 125.2242 115.5288 119.2323 121.3471 119.4206 120.0025 120.085 119.9125 120.0031 120.0076 119.9893 119.9974 120.0073 119.9953 111.555 111.5653 107.1708 112.278 106.956 106.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 13 31 31 16 16 28 28 15 15 28 28 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 9 9 10 10 15 15 8 8 15 15 8 8 10 10 6 6 24 24 5 5 25 25 6 6 26 26 1 1 11 11 4 4 18 18 4 4 17 17 16 16 29 29 16 16 30 30 17 17 32 32 18 18 33 33 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 22 22 22 10 10 15 15 15 15 16 16 16 16 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 14 35 36 37 7 9 3 7 3 7 17 18 17 18 9 12 9 12 7 23 7 23 13 25 13 25 10 24 10 24 14 26 14 26 5 23 5 23 2 9 2 9 3 4 3 4 2 7 2 7 1 14 1 14 13 27 13 27 12 27 12 27 19 29 19 29 20 30 20 30 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 179.9008 -0.0023 63.259 -63.2115 -179.981 -179.8773 0.0757 0.0073 -178.7877 -178.6816 2.5234 -0.0001 179.9653 178.7292 -1.3054 0.0178 179.9817 -179.99 -0.0261 -0.0227 179.5889 179.9853 -0.4031 0.021 -179.9747 -179.987 0.0173 0.0003 179.9939 -179.9628 0.0308 0.0119 -179.9954 179.975 -0.0323 0.0092 -179.5994 179.9046 0.2959 179.9618 0.0092 0.0684 -179.8843 31.1259 -149.9997 -148.9797 29.8947 -179.9674 -0.0139 0.039 179.9925 -179.9042 -0.0012 0.0916 179.9945 0.008 179.9972 -179.9849 0.0043 179.8895 -0.0988 -0.0134 179.9982 179.9722 -0.0296 0.0076 -179.9942 -179.9736 0.0105 -0.009 179.9751 -0.0003 179.9918 -179.9988 -0.0066 0.0032 179.9961 -179.9812 0.0117 -0.0053 -179.9997 -179.9974 0.0082 0.0039 179.9982 -179.9891 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10684 LenP2D= 34070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.91D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00550 0.00818 0.01346 0.01500 0.01571 0.01836 0.01900 0.01983 0.01997 0.02001 0.02056 0.02081 0.02089 0.02091 0.02092 0.02094 0.02101 0.02156 0.02157 0.02158 0.02165 0.02172 0.02173 0.02176 0.02184 0.02187 0.02203 0.02219 0.02232 0.02274 0.02455 0.04628 0.09922 0.10715 0.14597 0.15822 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16027 0.16042 0.16101 0.16189 0.21953 0.22005 0.22335 0.22779 0.23092 0.23365 0.23698 0.23870 0.24410 0.24847 0.24951 0.25001 0.25165 0.26040 0.30369 0.34161 0.34206 0.34300 0.34898 0.34933 0.34970 0.34993 0.35070 0.35240 0.35251 0.35279 0.35318 0.35720 0.36562 0.37231 0.38772 0.40909 0.41336 0.41890 0.42395 0.42754 0.43179 0.44153 0.44368 0.44645 0.45150 0.45698 0.45740 0.45863 0.46298 0.46467 0.46657 0.46927 0.47859 0.49939 0.51508 0.52807 0.53812 0.55356 0.81254 0.86311 RFO step: Lambda=-2.20247746D-07. 1 2 3 0.00104205 0.00000337 0.00000000 0.00000297 0.00000041 0.00000041 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 R39 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 D87 2.65322 2.76802 2.68259 1.86568 2.40623 2.62528 2.68315 1.94816 2.74026 2.70131 2.69752 2.70384 2.70155 2.64722 2.72878 2.86786 2.07071 2.63437 2.07639 2.64705 2.06821 2.64137 2.07175 2.71108 2.06750 2.68832 2.69088 2.66786 2.06178 2.66182 2.07415 2.67158 2.07124 2.67432 2.07090 2.06985 2.09298 2.09299 2.07833 2.05995 1.94642 2.23625 2.01079 2.03615 2.06961 2.08662 2.12696 2.07117 2.06996 2.14206 2.04825 2.02105 2.21388 2.14487 2.10349 2.03483 2.10883 2.07681 2.09754 2.05420 2.10534 2.12364 2.10244 2.10220 2.07854 2.11473 2.08145 2.08701 2.02337 2.16029 2.09953 2.09309 2.08664 2.10345 2.15797 2.09660 2.02862 2.16034 2.03904 2.08381 2.08339 2.07980 2.12000 2.10294 2.08710 2.09315 2.11759 2.07435 2.09124 2.09936 2.08635 2.09748 2.07929 2.10326 2.10064 1.94596 1.94584 1.83151 1.91450 1.91208 1.91214 -3.14070 0.00114 1.07261 -1.07369 3.14105 3.12872 -0.01448 -0.00122 3.13986 3.14157 -0.00053 0.00048 -3.14127 3.14085 -0.00089 -0.00001 -3.14121 3.14149 0.00028 -0.00056 3.14128 3.14114 -0.00021 -0.00025 3.14140 3.14124 -0.00030 0.00079 -3.14057 -3.14120 0.00062 -0.00011 3.14145 -3.14130 0.00025 0.00033 -3.14150 -3.14141 -0.00006 3.14045 0.00048 -0.00098 -3.14094 -0.00061 3.14147 3.14082 -0.00029 -3.14097 -0.00105 0.00039 3.14031 -3.14131 0.00005 0.00023 3.14159 -0.00009 3.14157 3.14154 0.00001 3.14146 -0.00019 0.00012 -3.14153 3.14145 -0.00042 0.00002 3.14133 -3.14145 0.00035 -0.00001 -3.14139 -0.00002 -3.14157 -3.14133 0.00031 0.00000 -3.14143 3.14139 -0.00004 0.00002 -3.14149 3.14156 0.00005 -0.00001 3.14150 3.14142 -0.00025 0.00000 -0.00002 -0.00006 -0.00005 -0.00003 0.00003 -0.00002 0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00007 -0.00006 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00009 -0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00008 0.00001 0.00003 0.00000 0.00003 -0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00006 0.00005 0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00013 0.00015 0.00016 -0.00027 -0.00009 -0.00008 -0.00073 -0.00082 0.00061 0.00075 0.00067 0.00711 0.00800 0.00029 0.00073 -0.00017 0.00027 -0.00109 -0.00096 -0.00062 -0.00049 0.00003 -0.00021 0.00006 -0.00018 0.00041 0.00009 0.00038 0.00006 0.00010 0.00008 0.00013 0.00011 -0.00052 -0.00058 -0.00027 -0.00033 0.00013 0.00013 -0.00012 -0.00012 -0.00036 -0.00005 -0.00003 0.00028 0.00075 -0.00015 0.00039 -0.00052 0.00128 0.00086 0.00165 0.00122 -0.00034 0.00059 -0.00028 0.00065 -0.00006 0.00003 -0.00004 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00008 -0.00006 0.00018 0.00037 0.00005 0.00023 -0.00023 -0.00038 -0.00010 -0.00026 0.00002 -0.00001 -0.00017 -0.00020 0.00009 0.00001 0.00024 0.00017 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00006 0.00003 2.65296 2.76757 2.68210 1.86569 2.40626 2.62524 2.68319 1.94808 2.74036 2.70128 2.69748 2.70364 2.70158 2.64723 2.72877 2.86789 2.07071 2.63448 2.07643 2.64704 2.06822 2.64131 2.07176 2.71117 2.06751 2.68828 2.69087 2.66787 2.06178 2.66183 2.07414 2.67155 2.07124 2.67433 2.07090 2.06984 2.09305 2.09304 2.07832 2.06016 1.94659 2.23612 2.01104 2.03602 2.06952 2.08666 2.12701 2.07116 2.06987 2.14216 2.04837 2.02102 2.21380 2.14490 2.10352 2.03477 2.10904 2.07683 2.09732 2.05431 2.10549 2.12339 2.10249 2.10214 2.07855 2.11475 2.08146 2.08698 2.02353 2.16021 2.09944 2.09316 2.08667 2.10336 2.15790 2.09671 2.02858 2.16030 2.03905 2.08383 2.08337 2.07976 2.12006 2.10292 2.08719 2.09308 2.11761 2.07429 2.09129 2.09936 2.08630 2.09752 2.07928 2.10327 2.10064 1.94609 1.94599 1.83166 1.91423 1.91199 1.91206 -3.14143 0.00031 1.07322 -1.07294 -3.14147 3.13583 -0.00647 -0.00093 3.14060 3.14140 -0.00026 -0.00062 3.14095 3.14023 -0.00138 0.00003 -3.14142 3.14155 0.00010 -0.00014 3.14137 3.14152 -0.00015 -0.00015 3.14148 3.14137 -0.00018 0.00027 -3.14115 -3.14148 0.00029 0.00001 3.14157 -3.14143 0.00013 -0.00003 -3.14155 -3.14144 0.00022 3.14120 0.00033 -0.00059 -3.14146 0.00067 -3.14085 -3.14072 0.00094 -3.14130 -0.00045 0.00011 3.14096 -3.14137 0.00008 0.00019 -3.14155 -0.00009 3.14155 3.14154 -0.00001 3.14147 -0.00016 0.00004 3.14159 -3.14155 -0.00005 0.00007 3.14157 3.14150 -0.00004 -0.00011 3.14153 0.00000 -3.14158 -3.14150 0.00011 0.00009 -3.14141 -3.14155 0.00012 -0.00002 -3.14150 3.14156 0.00008 -0.00003 3.14146 3.14148 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000021 0.009066 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.014478e-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 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 20 21 22 22 22 13 22 10 31 15 15 16 28 6 8 11 9 12 8 10 15 23 10 24 13 25 14 26 14 27 17 18 19 29 20 30 21 32 21 33 34 35 36 37 1.404 1.4648 1.4196 0.9873 1.2733 1.3892 1.4199 1.0309 1.4501 1.4295 1.4275 1.4308 1.4296 1.4008 1.444 1.5176 1.0958 1.394 1.0988 1.4008 1.0945 1.3978 1.0963 1.4346 1.0941 1.4226 1.424 1.4118 1.091 1.4086 1.0976 1.4137 1.0961 1.4152 1.0959 1.0953 1.1076 1.1076 1.0998 -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 = -0.0001|-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 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 13 10 15 15 16 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 2 2 7 5 5 13 6 6 14 1 1 11 12 12 13 3 3 4 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 35 35 36 1 2 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 22 22 22 22 31 16 28 28 8 11 11 9 12 12 10 15 15 7 23 23 10 24 24 7 9 9 13 25 25 14 26 26 11 14 14 13 27 27 4 7 7 17 18 18 19 29 29 20 30 30 21 32 32 21 33 33 20 34 34 35 36 37 36 37 37 118.0263 111.5215 128.1277 115.2097 116.6626 118.5798 119.5543 121.8659 118.6691 118.6 122.7309 117.3563 115.7977 126.846 122.8917 120.5214 116.5869 120.8273 118.9927 120.1799 117.6971 120.6272 121.6757 120.4611 120.4473 119.0916 121.1649 119.2583 119.5768 115.9304 123.7752 120.2943 119.9254 119.5557 120.519 123.6423 120.1264 116.2313 123.7782 116.8285 119.3933 119.3693 119.1636 121.4671 120.4893 119.5821 119.9286 121.3292 118.8515 119.8193 120.2842 119.5388 120.177 119.1346 120.5078 120.3576 111.4953 111.4884 104.9375 109.6927 109.554 109.5574 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 13 13 13 31 31 16 16 28 28 15 15 28 28 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 9 9 10 10 15 15 8 8 15 15 8 8 10 10 6 6 24 24 5 5 25 25 6 6 26 26 1 1 11 11 4 4 18 18 4 4 17 17 16 16 29 29 16 16 30 30 17 17 32 32 18 18 33 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 22 22 22 10 10 15 15 15 15 16 16 16 16 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 14 35 36 37 7 9 3 7 3 7 17 18 17 18 9 12 9 12 7 23 7 23 13 25 13 25 10 24 10 24 14 26 14 26 5 23 5 23 2 9 2 9 3 4 3 4 2 7 2 7 1 14 1 14 13 27 13 27 12 27 12 27 19 29 19 29 20 30 20 30 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -179.9487 0.0652 61.456 -61.5177 -180.0311 179.2625 -0.8295 -0.0699 179.901 179.9989 -0.0302 0.0273 180.0185 179.9576 -0.0512 -0.0003 -179.9784 179.994 0.0159 -0.0319 179.9822 179.9739 -0.012 -0.0143 179.9889 179.9798 -0.017 0.0452 -179.9414 -179.9777 0.0356 -0.0063 179.9916 -179.9834 0.0145 0.0189 -179.9947 -179.9896 -0.0032 179.9345 0.0275 -0.0559 -179.9629 -0.035 -180.007 -180.0445 -0.0164 -179.9642 -0.06 0.0223 179.9265 -179.9837 0.0029 0.0131 -180.0003 -0.005 179.9985 179.997 0.0005 179.9924 -0.0112 0.0069 180.0034 -180.008 -0.0239 0.001 179.9851 180.008 0.0198 -0.0004 180.0114 -0.0013 -179.9986 -179.985 0.0176 0.0001 -179.9905 -180.0118 -0.0024 0.0009 -179.9943 179.9983 0.0031 -0.0003 179.9949 179.9902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:22,21,19,20,17,18,12,14,11,8,9,6,5,16,13,7,10,15,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:37OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s5;s6;s1s11;s12s13;s3s4s7;s4;s16;s16;s17;s18;s19s20;s1;s8;s9;s11;s12;s14;s4;s17;s18;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.728398 0.000000 7.448499 3.986027 0.000000 8.419950 2.578494 2.346227 0.000000 3.672839 4.171608 4.190935 4.809260 0.000000 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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 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|37 H 1S|2S 1.13221 0.85947 0.93938 0.88035 0.97256 1.19232 1.30944 0.11115 0.37158 0.46630 1.13221 0.85951 0.94251 0.88446 1.17120 1.01230 1.31135 0.39420 0.21560 0.52656 1.13244 0.85924 0.96809 0.85786 1.32405 1.04688 1.03386 0.43913 0.23420 0.35421 1.15912 0.83108 0.82238 0.76200 0.97044 1.04027 1.11779 0.13738 0.22162 0.40528 1.17426 0.81375 0.75644 0.38705 0.94063 0.92470 0.79138 -0.10524 -0.34695 0.20543 1.17426 0.81378 0.75865 0.37886 0.93709 0.92721 0.78883 -0.09901 -0.34978 0.18448 1.17420 0.81374 0.75016 0.44311 0.93339 0.91462 0.82493 -0.02937 -0.17396 0.23868 1.17434 0.81384 0.75170 0.59413 0.92027 0.96109 0.74617 0.15621 0.22703 0.21773 1.17423 0.81398 0.73820 0.57292 0.91696 0.92493 0.82594 0.17435 0.22959 0.28467 1.17431 0.81377 0.76781 0.30172 0.85568 0.90138 0.82827 0.04743 -0.07296 0.19212 1.17425 0.81397 0.74410 0.57447 0.90952 0.94878 0.79995 0.13903 0.23226 0.24551 1.17433 0.81394 0.74873 0.56519 0.92154 0.94309 0.76879 0.07678 0.20754 0.24698 1.17436 0.81395 0.77627 0.26262 0.86435 0.89097 0.82220 -0.10857 -0.05240 0.19238 1.17427 0.81402 0.74783 0.53461 0.95113 0.91794 0.79200 0.14460 0.05823 0.27644 1.17441 0.81389 0.78683 0.22356 0.90501 0.85286 0.77857 0.10548 0.08632 0.14776 1.17434 0.81403 0.77081 0.24941 0.82482 0.94071 0.84160 -0.11775 -0.13060 0.12766 1.17428 0.81405 0.75279 0.52772 0.94650 0.91252 0.80091 0.04025 0.15193 0.22218 1.17428 0.81409 0.74708 0.52629 0.92876 0.90830 0.82394 0.11335 0.18721 0.23975 1.17439 0.81406 0.75571 0.52569 0.92900 0.91144 0.78136 -0.00434 0.14449 0.21707 1.17438 0.81413 0.75686 0.49885 0.92443 0.90810 0.79162 0.02658 0.09493 0.21922 1.17436 0.81415 0.75422 0.50952 0.94155 0.89321 0.79667 0.15557 0.01888 0.19821 1.17427 0.81430 0.74867 0.67970 0.75183 0.94461 0.97220 0.09140 0.20582 0.18129 0.51277 0.20139 0.51903 0.25475 0.51436 0.21360 0.52069 0.23932 0.51975 0.22335 0.49151 0.16846 0.51033 0.17306 0.52015 0.24980 0.48849 0.14276 0.52090 0.24795 0.52074 0.25084 0.52079 0.24940 0.51688 0.25995 0.51696 0.26052 0.51612 0.23003 4.0129 -5.4756 1.5742 6.9687 -95.2784 -114.3151 -133.5535 -2.3912 -2.0943 -0.0823 19.1040 0.0672 -19.1712 -2.3912 -2.0943 -0.0823 182.9160 -51.7570 -4.2119 -15.0055 -21.3848 24.3022 1.2519 -1.9333 -2.8102 15.9033 -10002.5880 -1063.1564 -271.8786 -110.1610 38.3961 -42.6094 23.7654 8.3970 5.0624 -2256.0558 -2268.4386 -264.9360 -91.4087 -10.8768 20.2849 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,19,20,17,18,12,14,11,8,9,6,5,16,13,7,10,15,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:37OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s5;s6;s1s11;s12s13;s3s4s7;s4;s16;s16;s17;s18;s19s20;s1;s8;s9;s11;s12;s14;s4;s17;s18;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.873107 0.000000 7.343741 4.282726 0.000000 8.579607 2.668040 2.347626 0.000000 3.703280 4.261182 4.198367 4.950513 0.000000 4.255669 3.758806 5.100411 5.227097 1.450083 0.000000 6.153029 2.450687 2.421619 2.469180 2.486090 2.885533 0.000000 4.874309 3.715430 2.770955 3.715067 1.429469 2.475754 1.400846 0.000000 5.684906 2.444357 4.898890 4.391268 2.478048 1.430809 2.478434 2.820348 0.000000 6.467241 1.419567 3.772234 2.998935 2.841866 2.456598 1.444007 2.430349 1.394047 0.000000 2.377691 5.688641 5.053926 6.203123 1.427465 2.486440 3.790975 2.497109 3.782161 4.269273 0.000000 3.760275 4.954858 6.483468 6.640722 2.476122 1.429597 4.314600 3.774245 2.510562 3.778126 2.838546 0.000000 1.404025 6.509019 6.425832 7.403378 2.455022 2.853346 4.941077 3.772070 4.283593 5.116289 1.400761 2.452073 0.000000 2.503818 6.200240 7.046271 7.594472 2.848126 2.462850 5.155574 4.277237 3.784593 4.919281 2.459223 1.397753 1.434643 0.000000 7.337524 3.014172 1.273319 1.389240 3.826184 4.399097 1.517605 2.473032 3.909990 2.648874 4.964468 5.826459 6.238538 6.606324 0.000000 9.861640 3.882150 2.971858 1.419864 6.297122 6.642964 3.842607 4.990275 5.797688 4.403646 7.486364 8.059212 8.736782 8.992223 2.526212 0.000000 10.209037 5.154436 2.895494 2.507157 6.859642 7.456071 4.571298 5.455958 6.810306 5.439029 7.879549 8.885526 9.215965 9.668832 3.069846 1.422597 0.000000 10.997020 4.171086 4.373309 2.422524 7.344688 7.469856 4.859181 6.137328 6.424901 5.068899 8.622170 8.840036 9.799617 9.898753 3.756872 1.423950 2.457613 0.000000 11.596625 6.328821 4.258774 3.774398 8.271370 8.849391 5.968383 6.866165 8.148480 6.763020 9.278820 10.278889 10.622176 11.079123 4.476171 2.446804 1.411771 2.813879 0.000000 12.290932 5.566727 5.370546 3.725569 8.676004 8.861848 6.192704 7.417022 7.833080 6.473689 9.913272 10.240271 11.128856 11.278952 4.973264 2.459077 2.836961 1.408576 2.439173 0.000000 12.574393 6.517230 5.334103 4.262551 9.094896 9.487690 6.671605 7.741059 8.609654 7.218462 10.216453 10.903243 11.511337 11.826870 5.273756 2.844728 2.463187 2.448950 1.413740 1.415190 0.000000 1.464771 8.893681 8.754442 9.857901 4.913629 5.152972 7.399097 6.194816 6.562814 7.527101 3.719205 4.288861 2.459576 2.891605 8.667815 11.178969 11.597470 12.258174 12.994182 13.582487 13.931546 0.000000 5.008688 4.577375 2.335848 3.960863 2.198887 3.478100 2.130045 1.095774 3.915668 3.412572 2.752690 4.669565 4.146525 4.939912 2.580817 5.043730 5.216987 6.332523 6.593125 7.502464 7.624251 6.426557 0.000000 6.326054 2.683409 5.885134 5.067490 3.472555 2.185990 3.473069 3.919111 1.098776 2.165813 4.667475 2.746997 4.930155 4.138587 4.810109 6.422716 7.556055 6.849662 8.838765 8.248868 9.158100 7.020098 5.014346 0.000000 2.565194 6.316286 4.868561 6.394617 2.195187 3.483860 4.147904 2.750074 4.669562 4.921285 1.094450 3.932833 2.156554 3.446153 5.058126 7.566336 7.761010 8.806875 9.124867 10.023823 10.175452 4.026745 2.551284 5.629422 0.000000 4.657878 5.091316 7.265725 7.118670 3.470512 2.185797 4.962269 4.657159 2.750182 4.137210 3.934852 1.096325 3.445714 2.160644 6.475140 8.533173 9.481276 9.168245 10.847012 10.576820 11.355485 4.941221 5.625930 2.529367 5.029092 0.000000 2.779873 7.109168 8.140310 8.644381 3.942200 3.449381 6.223056 5.371266 4.666254 5.890708 3.450216 2.158557 2.202127 1.094074 7.687370 10.049711 10.753258 10.918235 12.162535 12.307388 12.889450 2.572442 6.019503 4.835359 4.347960 2.478560 0.000000 8.654870 1.786766 3.223538 1.030923 4.954951 4.937656 2.535604 3.922261 3.880452 2.519932 6.312188 6.294253 7.389688 7.383663 2.052519 2.095831 3.401899 2.549190 4.542635 3.955310 4.777900 9.845307 4.419259 4.380887 6.671416 6.628360 8.386660 0.000000 9.501605 5.385913 2.178932 2.753096 6.349926 7.131494 4.283607 4.920949 6.686958 5.382856 7.230698 8.546187 8.604752 9.195541 2.782553 2.174138 1.091047 3.442401 2.188971 3.927941 3.456977 10.922967 4.496532 7.546774 6.992286 9.244931 10.288985 3.767988 0.000000 10.951456 3.584858 4.878662 2.625280 7.251692 7.162731 4.818325 6.185319 5.980815 4.707915 8.604818 8.467726 9.683255 9.623521 4.011765 2.185286 3.451166 1.097592 3.911471 2.175201 3.442573 12.136573 6.563154 6.247744 8.923163 8.673919 10.596709 2.296801 4.346816 0.000000 8.173266 0.987274 5.260627 3.609491 4.726380 3.933200 3.292929 4.431859 2.507800 2.004536 6.132449 4.922922 6.777648 6.261065 3.995873 4.736045 6.060780 4.823393 7.174392 6.175611 7.239808 9.068931 5.379888 2.316220 6.876069 4.843158 7.069766 2.659551 6.348911 4.068568 0.000000 11.996460 7.288759 4.689298 4.665421 8.846034 9.554255 6.672969 7.419507 8.966636 7.601154 9.739577 10.980007 11.115093 11.686159 5.155990 3.435097 2.165128 3.909922 1.096055 3.434239 2.177398 13.425018 6.999491 9.721113 9.469221 11.616260 12.778040 5.513668 2.510371 5.007513 8.167405 0.000000 13.166072 6.076273 6.404990 4.591469 9.507145 9.570141 7.023567 8.306525 8.446378 7.133752 10.791620 10.910734 11.961227 12.017141 5.908520 3.448268 3.932811 2.169578 3.436234 1.095872 2.182397 14.420573 8.471422 8.744061 10.965598 11.158658 13.017950 4.633785 5.023760 2.496466 6.549229 4.345621 0.000000 13.632428 7.573211 6.348890 5.357715 10.178626 10.583001 7.763701 8.815519 9.697816 8.308019 11.282018 11.998433 12.587403 12.919261 6.354005 3.940042 3.454212 3.442319 2.184168 2.183871 1.095318 14.999852 8.661076 10.227915 11.209618 12.445219 13.983223 5.852284 4.362714 4.348080 8.264009 2.514827 2.519624 0.000000 2.135687 8.930855 9.089747 10.055065 5.147611 5.205431 7.599718 6.473468 6.563442 7.606278 4.092381 4.214510 2.789266 2.880778 8.919709 11.399410 11.886775 12.425462 13.288022 13.768073 14.176440 1.107559 6.797666 6.922523 4.526762 4.734082 2.371863 9.977751 11.258352 12.248442 9.035001 13.760570 14.572441 15.251770 0.000000 2.135603 8.931385 9.090397 10.055984 5.148260 5.205934 7.600506 6.474149 6.563898 7.607034 4.093051 4.214673 2.789595 2.880690 8.920539 11.400054 11.887117 12.426203 13.288225 13.768641 14.176762 1.107560 6.798320 6.922621 4.527558 4.734055 2.371113 9.978789 11.258547 12.249372 9.037885 13.760586 14.573060 15.252009 1.811106 0.000000 2.045882 9.836964 9.340567 10.625474 5.733174 6.133351 8.195459 6.919181 7.557771 8.447546 4.423285 5.355970 3.331317 3.963878 9.378996 11.904250 12.220982 13.042544 13.599118 14.336151 14.603274 1.099807 7.006335 8.069262 4.489625 6.037999 3.666434 10.688124 11.479801 12.984861 10.065019 13.958665 15.211429 15.655366 1.803233 1.803271 0.000000 0.9734419 0.1016176 0.0920679 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10558 LenP2D= 33535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.16D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 232 232 232 232 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -973.711523460538 -973.684896770690 0.026626689848 -973.901972533444 -0.217075762754 -973.498161194336 0.403811339108 -974.043976475751 -0.545815281414 -974.071110948284 -0.027134472533 -974.075388897684 -0.004277949400 -974.075600840566 -0.000211942882 -974.075613244620 -0.000012404054 -974.075621900142 -0.000008655522 -974.075678712905 -0.000056812763 -974.075678963885 -0.000000250980 -974.075678948331 0.000000015554 -974.075679098648 -0.000000150317 -974.075679119469 -0.000000020821 -974.075679120404 -0.000000000936 -974.075679120499 -0.000000000095 -974.075679120509 -0.000000000010 -974.075679120528 -0.000000000019 -974.075679121 19 9.709346522374e+02 -5.496782999917e+03 1.939486712900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57878065e+00 -2.15426861e+00 6.19325266e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 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 0.003434852 0.033985454 0.002884323 -0.031411118 -0.013075944 -0.001972531 -0.011926271 0.042063926 -0.013431399 -0.002433147 0.005693807 0.008099738 0.003807502 0.012218546 0.000486907 -0.000958953 -0.017209775 -0.001472813 0.003645697 0.013327895 0.008838330 -0.010587235 0.002286584 -0.000922180 -0.011603007 -0.003568265 -0.001960491 0.045779069 -0.017041703 0.003537103 0.013111699 0.015515254 0.002641640 0.016943717 -0.001009994 0.001478777 -0.013000138 0.005387964 -0.000555823 -0.007698847 -0.041912699 -0.003902410 -0.017949736 -0.021974770 0.007029973 0.040998949 0.006583651 -0.007553348 -0.019514934 0.030141585 -0.011483360 -0.010403987 -0.016965129 0.008996645 -0.004557250 0.002467396 -0.000750268 -0.004681669 -0.007797641 0.004062930 -0.017213952 0.003349098 0.000438631 0.019177882 0.006809372 0.002086953 -0.004458954 0.002716951 -0.001254881 0.002199793 -0.007023138 -0.000768822 0.000090327 0.004304394 0.000234952 -0.000927464 -0.005374455 -0.000568061 0.006281349 0.002076224 0.000678910 0.005108615 -0.004716628 -0.003821954 0.012999280 -0.001983650 -0.000589565 0.004237504 -0.005686373 0.001969099 0.000774862 -0.015405985 -0.002588532 -0.001409664 0.005548046 -0.002333808 -0.003684310 -0.004679273 0.002499960 -0.006834800 0.000785026 0.000461741 0.001629949 -0.007793508 -0.004454041 0.000985555 -0.008443621 0.003460085 0.000048835 0.006401373 0.000497589 0.045779069 0.012414397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.108572837726 -974.108583427598 -0.000010589873 -974.108583145327 0.000000282271 -974.108583526990 -0.000000381663 -974.108583534535 -0.000000007545 -974.108583544258 -0.000000009723 -974.108583544652 -0.000000000394 -974.108583544659 -0.000000000007 -974.108583544659 0.000000000000 -974.108583545 9 9.693288703393e+02 -5.432582698906e+03 1.908397868389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 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 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 -18.822051 -18.797658 -18.727620 -14.027251 -10.002313 -9.988656 -9.972290 -9.957045 -9.946081 -9.930352 -9.929276 -9.925764 -9.921770 -9.921660 -9.920474 -9.913433 -9.908161 -9.902691 -9.902234 -9.897848 -9.896327 -9.890096 -0.995656 -0.973392 -0.941409 -0.851943 -0.806617 -0.764755 -0.757544 -0.716666 -0.695104 -0.680174 -0.669632 -0.665499 -0.635633 -0.602144 -0.581087 -0.562810 -0.554456 -0.546504 -0.516888 -0.507755 -0.492284 -0.484290 -0.464091 -0.452056 -0.437773 -0.431412 -0.418735 -0.410459 -0.397251 -0.394768 -0.391541 -0.386933 -0.381800 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15.955805 15.956245 15.954510 2.575055 2.537456 2.438585 2.115197 1.531998 1.580390 1.594096 1.632494 1.692644 1.698954 1.619827 1.681964 1.712512 1.594703 1.796043 1.535014 1.442616 1.490573 1.674076 1.546359 1.569227 1.335362 1.311761 1.652046 1.498907 1.340762 1.155402 1.309309 1.431502 1.403631 1.213838 1.440895 1.375152 1.520564 1.412854 1.425028 1.276270 1.838059 1.303525 1.880346 1.835780 1.200104 1.477478 1.598882 1.681882 1.398318 2.057538 1.210364 1.464232 1.736926 1.354843 1.244744 2.397513 1.567429 1.668997 1.506240 1.777665 1.379841 1.575189 1.459437 1.513849 1.886128 1.918365 2.004521 1.680934 1.207626 1.362342 1.299094 1.750030 1.308272 1.462693 1.787394 1.170864 1.691772 1.402486 1.218121 1.857279 1.203455 1.648343 1.562023 1.478601 1.866983 1.986394 1.541217 1.541395 1.105272 1.099530 1.328249 1.741941 1.137131 1.308476 1.253982 1.680497 1.617798 1.980353 1.308197 1.480440 1.271733 1.324049 1.733735 1.641728 1.473603 1.975974 1.324774 2.145699 1.638540 1.395761 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57.396614 57.401345 57.404435 57.397390 57.390047 57.381200 57.380916 80.071509 105.845163 105.841636 105.843784 9.693288703393D+02 PT3512S Wed Sep 6 09:49:24 2017 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 37 O 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 -0.234753 -0.449914 -0.249969 -0.467359 0.458551 0.485628 0.110506 -0.562508 -0.655771 0.190471 -0.581842 -0.466893 0.363874 -0.411082 0.125318 0.504982 -0.343139 -0.463042 -0.248865 -0.209104 -0.256343 -0.564092 0.285847 0.226221 0.272037 0.239989 0.256907 0.340022 0.316607 0.230044 0.368747 0.231147 0.228418 0.229813 0.223177 0.222524 0.253848 0.00000 -9.98866 -9.97229 -9.95705 -9.94608 -9.93035 -9.92928 -9.92576 -9.92177 -9.92166 -9.92047 -9.91343 -9.90816 -9.90269 -9.90223 -9.89785 -9.89633 -9.89010 -0.99566 -0.97339 -0.94141 -0.85194 -0.80662 -0.76475 -0.75754 -0.71667 -0.69510 -0.68017 -0.66963 -0.66550 -0.63563 -0.60214 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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 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 -18.82205 -18.79766 -18.72762 -14.02725 -10.00231 -9.98866 -9.97229 -9.95705 -9.94608 -9.93035 -9.92928 -9.92576 -9.92177 -9.92166 -9.92047 -9.91343 -9.90816 -9.90269 -9.90223 -9.89785 -9.89633 -9.89010 -0.99566 -0.97339 -0.94141 -0.85194 -0.80662 -0.76475 -0.75754 -0.71667 -0.69510 -0.68017 -0.66963 -0.66550 -0.63563 -0.60214 -0.58109 -0.56281 -0.55446 -0.54650 -0.51689 -0.50776 -0.49228 -0.48429 -0.46409 -0.45206 -0.43777 -0.43141 -0.41873 -0.41046 -0.39725 -0.39477 -0.39154 -0.38693 -0.38180 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|37 H 1S|2S 1.13233 0.85936 0.94531 0.90128 0.95923 1.15622 1.31376 0.14092 0.37564 0.48024 1.13224 0.85956 0.93656 0.90586 1.13888 1.00536 1.32747 0.42123 0.25058 0.54619 1.13250 0.85921 0.96984 0.86503 1.31697 1.02668 1.03824 0.45757 0.22143 0.39612 1.15913 0.83106 0.82260 0.76958 0.96579 1.02320 1.13574 0.11031 0.19479 0.47237 1.17433 0.81379 0.75220 0.44952 0.92711 0.90914 0.77956 -0.07794 -0.35316 0.21637 1.17434 0.81385 0.75481 0.43564 0.92044 0.91143 0.77965 -0.10642 -0.35868 0.19996 1.17431 0.81382 0.74522 0.51515 0.91475 0.89111 0.81050 -0.01838 -0.17408 0.24940 1.17437 0.81384 0.75074 0.62415 0.91449 0.96804 0.72823 0.12928 0.21918 0.21855 1.17426 0.81403 0.73878 0.56744 0.90623 0.92313 0.82197 0.17995 0.21689 0.28638 1.17444 0.81381 0.76520 0.36770 0.83328 0.86591 0.82631 -0.01073 -0.10224 0.20026 1.17430 0.81398 0.74555 0.58851 0.90405 0.94555 0.78750 0.14623 0.21093 0.24585 1.17436 0.81399 0.74904 0.56871 0.91166 0.93927 0.76606 0.06091 0.19622 0.25111 1.17446 0.81399 0.77385 0.32529 0.85432 0.86543 0.81087 -0.09810 -0.05651 0.20547 1.17433 0.81408 0.74750 0.54517 0.94554 0.89832 0.78554 0.13885 0.03608 0.27691 1.17450 0.81394 0.78430 0.25790 0.88380 0.85712 0.75329 0.11645 0.06713 0.17027 1.17440 0.81411 0.76669 0.30780 0.81840 0.94983 0.80056 -0.11681 -0.19225 0.20157 1.17436 0.81408 0.75300 0.54937 0.94089 0.92202 0.75941 0.05661 0.14141 0.23724 1.17435 0.81410 0.74751 0.55211 0.91836 0.91665 0.79001 0.10108 0.17333 0.26596 1.17442 0.81411 0.75568 0.53266 0.91677 0.93713 0.74746 -0.02673 0.11283 0.25029 1.17442 0.81415 0.75632 0.51256 0.91964 0.92874 0.75541 0.03373 0.05658 0.24656 1.17440 0.81419 0.75363 0.52853 0.93528 0.90634 0.76561 0.14519 -0.01811 0.25266 1.17435 0.81432 0.74831 0.68752 0.71329 0.95800 0.96373 0.07562 0.21584 0.18596 0.50625 0.20149 0.51288 0.26000 0.51042 0.21548 0.51602 0.24660 0.51554 0.24031 0.47659 0.13600 0.50547 0.18418 0.51623 0.26188 0.47648 0.14481 0.51600 0.25991 0.51636 0.26141 0.51597 0.25787 0.51188 0.26770 0.51189 0.26770 0.51266 0.23857 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 37 O 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 -0.264295 -0.523926 -0.283600 -0.484576 0.409082 0.474977 0.078188 -0.540877 -0.629070 0.266075 -0.562449 -0.431336 0.330915 -0.362310 0.121295 0.475702 -0.348391 -0.453459 -0.214629 -0.198115 -0.257720 -0.536933 0.292257 0.227118 0.274107 0.237378 0.244151 0.387413 0.310353 0.221892 0.378704 0.224092 0.222232 0.226162 0.220417 0.220406 0.248771 0.00000 1.63220170e+00 -2.31866813e+00 2.66787694e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1486 -5.8935 0.0678 7.2075 -91.2645 -112.2332 -135.6469 -0.1549 0.2888 -0.6526 21.7837 0.8150 -22.5987 -0.1549 0.2888 -0.6526 200.1164 -59.2267 -27.0343 -18.4857 -13.7049 -5.7253 7.8619 5.0709 -6.6028 0.2218 -10206.3940 -1186.4989 -155.0134 40.7920 12.0421 -5.2554 1.7939 0.5609 11.7474 -2295.9029 -2425.4546 -289.9891 -2.6909 -0.2605 22.9591 0 -974.1085835 4.723E-9 2.502E-5 16.1956577,0.6059518,-16.8016094,-0.1151961,0.2146806,-0.4852242 C01 [X(C18H15N1O3)] 1.6322017 -2.3186681 0.0266788 @ 0.000029235 -0.000050858 -0.000015887 0.000050407 0.000007474 -0.000131830 0.000045774 -0.000031809 -0.000014835 -0.000029389 -0.000006212 0.000016955 -0.000003490 -0.000016221 0.000004046 0.000008376 0.000028179 0.000004550 0.000003379 0.000051690 0.000011777 0.000050312 -0.000034183 -0.000027466 0.000009907 -0.000003905 -0.000032185 -0.000056215 -0.000002662 0.000053351 -0.000009919 -0.000037684 0.000003058 -0.000019200 0.000012461 -0.000001287 -0.000019618 0.000011624 0.000009279 0.000002630 -0.000000883 -0.000004079 -0.000017537 0.000011669 0.000053361 -0.000010920 -0.000006020 -0.000045831 -0.000020174 -0.000008400 0.000020620 -0.000008430 0.000008783 0.000002165 0.000010197 -0.000018208 0.000004531 0.000008693 0.000007995 0.000014122 0.000029112 0.000005282 -0.000012587 -0.000013527 0.000023709 0.000010787 -0.000012270 -0.000001731 -0.000000560 -0.000002294 0.000014850 -0.000009881 -0.000003504 -0.000008596 0.000007156 -0.000009527 0.000004040 -0.000000899 -0.000024241 0.000008024 -0.000001087 0.000009047 -0.000030977 0.000016239 -0.000007761 -0.000006508 -0.000012576 -0.000001539 0.000017461 -0.000005328 -0.000016050 0.000047587 0.000080804 0.000004495 -0.000007005 0.000004593 0.000005635 0.000012839 -0.000005982 0.000013314 0.000002394 0.000003429 0.000002005 0.000010858 0.000008812 0.000001253 0.000007098 -0.000010933 0.000001836 -0.000022153 0.000003601 278.1974999999998 AuxInfo=1/0/N:22,21,19,20,17,18,12,14,11,8,9,6,5,16,13,7,10,15,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:37OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s5;s6;s1s11;s12s13;s3s4s7;s4;s16;s16;s17;s18;s19s20;s1;s8;s9;s11;s12;s14;s4;s17;s18;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000170542 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,12,14,11,8,9,6,5,16,13,7,10,15,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:37OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s5;s6;s1s11;s12s13;s3s4s7;s4;s16;s16;s17;s18;s19s20;s1;s8;s9;s11;s12;s14;s4;s17;s18;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14585.inp" -scrdir="/scratch/" chk=000170542-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 000170542 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 16 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 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 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 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| 0.000132 0.000026 0.018955 0.002399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.189891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.7473859461 250 588 250 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 37 37 37 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,19,20,17,18,12,14,11,8,9,6,5,16,13,7,10,15,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:37OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s5;s6;s1s11;s12s13;s3s4s7;s4;s16;s16;s17;s18;s19s20;s1;s8;s9;s11;s12;s14;s4;s17;s18;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.873107 0.000000 7.343740 4.282725 0.000000 8.579607 2.668039 2.347626 0.000000 3.703280 4.261183 4.198366 4.950513 0.000000 4.255669 3.758806 5.100410 5.227097 1.450083 0.000000 6.153030 2.450686 2.421619 2.469180 2.486091 2.885533 0.000000 4.874309 3.715430 2.770954 3.715067 1.429470 2.475753 1.400846 0.000000 5.684905 2.444357 4.898889 4.391268 2.478048 1.430809 2.478433 2.820348 0.000000 6.467240 1.419567 3.772234 2.998936 2.841866 2.456598 1.444007 2.430349 1.394047 0.000000 2.377691 5.688641 5.053926 6.203123 1.427465 2.486441 3.790975 2.497109 3.782160 4.269273 0.000000 3.760275 4.954858 6.483468 6.640723 2.476123 1.429598 4.314600 3.774246 2.510562 3.778126 2.838546 0.000000 1.404025 6.509019 6.425832 7.403378 2.455022 2.853347 4.941077 3.772071 4.283593 5.116290 1.400761 2.452074 0.000000 2.503818 6.200240 7.046270 7.594472 2.848126 2.462850 5.155574 4.277237 3.784593 4.919280 2.459223 1.397752 1.434643 0.000000 7.337524 3.014172 1.273319 1.389240 3.826184 4.399097 1.517605 2.473031 3.909990 2.648875 4.964468 5.826460 6.238538 6.606324 0.000000 9.861640 3.882150 2.971858 1.419864 6.297122 6.642963 3.842607 4.990274 5.797688 4.403647 7.486363 8.059213 8.736782 8.992222 2.526211 0.000000 10.209037 5.154435 2.895494 2.507157 6.859642 7.456070 4.571298 5.455958 6.810306 5.439030 7.879548 8.885527 9.215965 9.668831 3.069846 1.422596 0.000000 10.997020 4.171086 4.373310 2.422524 7.344688 7.469856 4.859180 6.137328 6.424901 5.068899 8.622170 8.840036 9.799618 9.898753 3.756872 1.423951 2.457613 0.000000 11.596625 6.328821 4.258775 3.774399 8.271370 8.849391 5.968383 6.866165 8.148480 6.763021 9.278820 10.278890 10.622177 11.079123 4.476171 2.446804 1.411772 2.813879 0.000000 12.290932 5.566727 5.370547 3.725569 8.676004 8.861848 6.192705 7.417022 7.833080 6.473689 9.913273 10.240272 11.128856 11.278952 4.973264 2.459078 2.836961 1.408577 2.439173 0.000000 12.574393 6.517230 5.334103 4.262551 9.094895 9.487689 6.671605 7.741059 8.609654 7.218462 10.216453 10.903243 11.511337 11.826869 5.273756 2.844728 2.463187 2.448950 1.413740 1.415190 0.000000 1.464771 8.893681 8.754441 9.857901 4.913629 5.152972 7.399096 6.194816 6.562814 7.527100 3.719205 4.288861 2.459576 2.891604 8.667815 11.178969 11.597469 12.258174 12.994182 13.582487 13.931546 0.000000 5.008688 4.577374 2.335848 3.960863 2.198886 3.478099 2.130046 1.095774 3.915668 3.412572 2.752689 4.669566 4.146525 4.939911 2.580818 5.043729 5.216987 6.332523 6.593126 7.502465 7.624251 6.426556 0.000000 6.326054 2.683409 5.885134 5.067490 3.472555 2.185990 3.473069 3.919111 1.098777 2.165813 4.667476 2.746998 4.930156 4.138587 4.810109 6.422716 7.556055 6.849661 8.838765 8.248868 9.158099 7.020097 5.014346 0.000000 2.565193 6.316285 4.868560 6.394616 2.195186 3.483859 4.147904 2.750074 4.669561 4.921285 1.094450 3.932833 2.156554 3.446153 5.058126 7.566335 7.761010 8.806875 9.124867 10.023823 10.175451 4.026745 2.551283 5.629422 0.000000 4.657878 5.091316 7.265724 7.118670 3.470513 2.185797 4.962269 4.657160 2.750182 4.137209 3.934853 1.096325 3.445715 2.160644 6.475141 8.533173 9.481276 9.168244 10.847012 10.576820 11.355485 4.941221 5.625930 2.529367 5.029092 0.000000 2.779874 7.109169 8.140310 8.644381 3.942200 3.449381 6.223056 5.371267 4.666254 5.890708 3.450217 2.158557 2.202128 1.094075 7.687371 10.049712 10.753258 10.918235 12.162536 12.307388 12.889450 2.572442 6.019503 4.835359 4.347961 2.478560 0.000000 8.654870 1.786765 3.223538 1.030924 4.954951 4.937656 2.535603 3.922261 3.880452 2.519932 6.312188 6.294254 7.389689 7.383663 2.052519 2.095832 3.401899 2.549190 4.542635 3.955311 4.777899 9.845307 4.419260 4.380887 6.671416 6.628360 8.386661 0.000000 9.501605 5.385913 2.178932 2.753096 6.349926 7.131493 4.283607 4.920949 6.686958 5.382857 7.230698 8.546187 8.604752 9.195541 2.782553 2.174138 1.091048 3.442402 2.188971 3.927942 3.456977 10.922967 4.496532 7.546774 6.992286 9.244931 10.288986 3.767989 0.000000 10.951456 3.584858 4.878662 2.625280 7.251692 7.162730 4.818324 6.185318 5.980815 4.707915 8.604818 8.467726 9.683255 9.623520 4.011765 2.185286 3.451166 1.097592 3.911471 2.175201 3.442573 12.136572 6.563153 6.247743 8.923162 8.673919 10.596709 2.296801 4.346816 0.000000 8.173266 0.987275 5.260627 3.609491 4.726380 3.933200 3.292928 4.431859 2.507801 2.004536 6.132449 4.922922 6.777648 6.261065 3.995873 4.736045 6.060780 4.823392 7.174392 6.175612 7.239808 9.068931 5.379888 2.316219 6.876069 4.843158 7.069766 2.659551 6.348912 4.068568 0.000000 11.996459 7.288758 4.689298 4.665421 8.846033 9.554254 6.672968 7.419506 8.966635 7.601154 9.739576 10.980008 11.115093 11.686158 5.155989 3.435097 2.165128 3.909923 1.096055 3.434239 2.177398 13.425017 6.999491 9.721113 9.469220 11.616259 12.778040 5.513668 2.510371 5.007513 8.167405 0.000000 13.166073 6.076273 6.404990 4.591469 9.507146 9.570141 7.023567 8.306525 8.446379 7.133753 10.791620 10.910735 11.961228 12.017141 5.908520 3.448268 3.932810 2.169579 3.436233 1.095872 2.182396 14.420573 8.471422 8.744061 10.965598 11.158658 13.017950 4.633785 5.023760 2.496467 6.549230 4.345621 0.000000 13.632428 7.573211 6.348891 5.357715 10.178626 10.583001 7.763701 8.815518 9.697816 8.308020 11.282018 11.998434 12.587404 12.919260 6.354005 3.940042 3.454211 3.442320 2.184167 2.183871 1.095318 14.999852 8.661077 10.227915 11.209618 12.445219 13.983223 5.852284 4.362714 4.348080 8.264010 2.514827 2.519624 0.000000 2.135687 8.930856 9.089747 10.055065 5.147611 5.205431 7.599719 6.473468 6.563442 7.606278 4.092382 4.214510 2.789266 2.880778 8.919709 11.399410 11.886775 12.425462 13.288023 13.768073 14.176440 1.107559 6.797666 6.922524 4.526762 4.734082 2.371863 9.977752 11.258352 12.248442 9.035001 13.760569 14.572442 15.251770 0.000000 2.135603 8.931385 9.090396 10.055984 5.148260 5.205934 7.600506 6.474150 6.563898 7.607034 4.093051 4.214672 2.789595 2.880690 8.920539 11.400054 11.887117 12.426203 13.288226 13.768642 14.176762 1.107560 6.798320 6.922621 4.527558 4.734055 2.371113 9.978789 11.258547 12.249372 9.037885 13.760585 14.573061 15.252009 1.811105 0.000000 2.045882 9.836964 9.340567 10.625474 5.733174 6.133351 8.195460 6.919181 7.557771 8.447546 4.423285 5.355970 3.331317 3.963878 9.378997 11.904249 12.220982 13.042544 13.599119 14.336151 14.603274 1.099808 7.006335 8.069262 4.489626 6.037999 3.666435 10.688124 11.479801 12.984861 10.065019 13.958665 15.211429 15.655366 1.803232 1.803271 0.000000 C18H15NO3 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,19,20,17,18,12,14,11,8,9,6,5,16,13,7,10,15,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:37OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s5;s6;s1s11;s12s13;s3s4s7;s4;s16;s16;s17;s18;s19s20;s1;s8;s9;s11;s12;s14;s4;s17;s18;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9734420 0.1016176 0.0920679 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= 13203 NPrTT= 68403 LenC2= 10558 LenP2D= 33535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.16D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -973.762649315538 -973.861115756859 -0.098466441321 -973.909480571510 -0.048364814651 -973.524496434728 0.384984136782 -974.079844898356 -0.555348463629 -974.103436772528 -0.023591874171 -974.108221659099 -0.004784886571 -974.108447586888 -0.000225927789 -974.108465801495 -0.000018214608 -974.108471425627 -0.000005624132 -974.108585651338 -0.000114225711 -974.108585574474 0.000000076865 -974.108585894681 -0.000000320207 -974.108585972455 -0.000000077775 -974.108585995770 -0.000000023314 -974.108585997152 -0.000000001382 -974.108585997257 -0.000000000105 -974.108585997291 -0.000000000034 -974.108585997296 -0.000000000005 -974.108585997 19 9.693288612848e+02 -5.432582689790e+03 1.908397856562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128664. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.22D+03 1.81D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.54D+02 2.81D+00. 111 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.01D+00 1.03D-01. 111 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 4.82D-04 2.03D-03. 92 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.02D-07 3.40D-05. 18 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.72D-11 6.57D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 4.30D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 556 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.768 -10.531 214.523 0.007 0.039 85.955 773.623 -46.944 502.313 0.005 0.062 128.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2967.400S Wed Sep 6 10:02:05 2017 -18.82205 -18.79766 -18.72762 -14.02725 -10.00231 -9.98866 -9.97229 -9.95705 -9.94608 -9.93035 -9.92928 -9.92576 -9.92177 -9.92166 -9.92047 -9.91343 -9.90816 -9.90269 -9.90223 -9.89785 -9.89633 -9.89010 -0.99566 -0.97339 -0.94141 -0.85194 -0.80662 -0.76475 -0.75754 -0.71667 -0.69510 -0.68017 -0.66963 -0.66550 -0.63563 -0.60214 -0.58109 -0.56281 -0.55446 -0.54650 -0.51689 -0.50776 -0.49228 -0.48429 -0.46409 -0.45206 -0.43777 -0.43141 -0.41873 -0.41046 -0.39725 -0.39477 -0.39154 -0.38693 -0.38180 -0.37516 -0.36985 -0.36581 -0.36475 -0.35944 -0.34797 -0.33736 -0.32634 -0.32118 -0.31410 -0.30551 -0.30528 -0.29482 -0.28513 -0.27495 -0.25864 -0.24280 -0.22068 -0.21838 -0.20041 -0.18710 -0.18545 -0.08977 -0.05545 -0.03017 -0.02814 -0.01734 0.00719 0.01067 0.03747 0.06979 0.07313 0.08402 0.09614 0.10083 0.11321 0.11473 0.11898 0.12821 0.13784 0.14287 0.14484 0.14580 0.15801 0.16287 0.16300 0.16972 0.17646 0.18315 0.18916 0.19265 0.20068 0.21624 0.22478 0.22549 0.22986 0.23617 0.25077 0.25154 0.25632 0.26586 0.26892 0.27111 0.28036 0.28270 0.28977 0.29345 0.29780 0.29963 0.30512 0.31959 0.32352 0.32807 0.33746 0.33759 0.34889 0.35155 0.35519 0.35732 0.36118 0.36317 0.37368 0.37930 0.38015 0.38435 0.39231 0.39640 0.39988 0.40251 0.40446 0.41252 0.41746 0.42168 0.42680 0.43036 0.43095 0.43217 0.44122 0.44764 0.45930 0.47038 0.47567 0.48530 0.49952 0.50779 0.52981 0.53090 0.54116 0.54559 0.56457 0.57691 0.59721 0.60187 0.60492 0.62128 0.62783 0.63392 0.64097 0.65575 0.66352 0.67913 0.70364 0.71580 0.72240 0.73247 0.74747 0.76984 0.77903 0.78207 0.79179 0.80380 0.81106 0.85237 0.85843 0.88965 0.89994 0.91589 0.92345 0.93394 0.94990 0.96276 0.97512 0.98572 1.00190 1.01124 1.02369 1.02786 1.03872 1.05127 1.05694 1.08386 1.10008 1.11199 1.12403 1.13314 1.14286 1.17632 1.18155 1.19276 1.21073 1.25715 1.29381 1.30836 1.33588 1.35081 1.38514 1.42602 1.43903 1.48038 1.50861 1.70438 1.74982 1.78197 22.24459 22.32516 22.44704 22.50647 22.51953 22.55654 22.56095 22.56647 22.58456 22.63398 22.64106 22.68444 22.69785 22.71555 22.74689 22.76320 22.77830 22.79318 31.53701 41.49278 41.55306 41.57876 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 37 O 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 -0.264293 -0.523925 -0.283598 -0.484568 0.409079 0.474979 0.078204 -0.540883 -0.629070 0.266063 -0.562451 -0.431339 0.330906 -0.362300 0.121286 0.475690 -0.348386 -0.453460 -0.214629 -0.198116 -0.257718 -0.536932 0.292259 0.227119 0.274108 0.237379 0.244149 0.387412 0.310354 0.221894 0.378705 0.224094 0.222233 0.226162 0.220416 0.220408 0.248770 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 O O O N C C C C C C C C C C C C C C C C C C -0.264293 -0.145220 -0.283598 -0.097155 0.409079 0.474979 0.078204 -0.248624 -0.401951 0.266063 -0.288343 -0.193960 0.330906 -0.118150 0.121286 0.475690 -0.038031 -0.231567 0.009465 0.024116 -0.031556 0.152662 0.00000 1.62610400e+00 2.32308567e+00 7.94137592e-03 4.52768171e+02 -1.05311737e+01 2.14522645e+02 7.48262023e-03 3.91199441e-02 8.59550616e+01 -5.5653 -0.0005 0.0006 0.0009 4.6272 10.5624 23.9080 45.0064 63.5792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9060 44.9313 63.5735 64.8697 85.6428 99.7548 117.0413 157.3123 193.4194 196.0340 234.4125 236.1606 251.0077 286.5354 322.9153 323.5663 336.1661 355.5967 389.0782 389.1850 409.3830 418.8874 475.8093 498.1987 516.0913 522.1653 554.5719 587.2740 593.3434 615.1210 617.7951 652.2204 684.0712 696.6679 743.5678 746.5385 765.9150 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