Gaussian 09 GINC-KIMIK2025 CBGUSER 000036976 EM64L-G09RevD.01 4-May-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 246.15739999999988 0 1 AuxInfo=1/0/N:10,11,12,15,17,14,8,13,16,18,9,19,7,6,4,5,2,1,3/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,19.1/rA:40OOO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s8;s7;s7;s7;s9;s13;s13;s5s14;s15;s2s16s17;s3s5s6;s4;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s1;s17;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14990.inp" -scrdir="/scratch/" chk=000036976.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 000036976 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 16 16 16 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 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 R40 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 9 35 18 38 19 7 8 20 16 19 37 19 39 40 10 11 12 9 21 22 13 23 24 25 26 27 28 29 30 31 32 14 15 16 33 17 34 18 18 36 1.4271 0.9725 1.3631 0.969 1.2283 1.4667 1.4532 1.0198 1.3967 1.4038 1.0137 1.3884 1.0145 1.0144 1.5324 1.5323 1.5333 1.5335 1.0945 1.0917 1.513 1.0974 1.0965 1.096 1.0965 1.0953 1.0967 1.0974 1.0965 1.0973 1.0949 1.3843 1.384 1.3949 1.0787 1.3949 1.086 1.395 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 9 18 7 7 8 16 16 19 19 19 39 4 4 4 10 10 11 4 4 4 9 9 21 1 1 1 8 8 13 7 7 7 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 9 9 14 13 13 16 13 13 17 5 5 14 15 15 18 2 2 16 3 3 5 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 35 38 8 20 20 19 37 37 39 40 40 10 11 12 11 12 12 9 21 22 21 22 22 8 13 23 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 16 33 33 17 34 34 14 18 18 18 36 36 16 17 17 5 6 6 107.3453 110.2915 110.5785 109.9757 109.6999 128.3803 117.2762 114.3244 121.081 121.8291 117.0898 108.5842 108.5723 109.3721 110.0694 110.0985 110.1074 110.8349 112.6899 109.9911 106.9114 107.6016 108.6291 110.2801 108.2039 107.0954 111.4831 109.6811 109.9891 111.3172 111.2018 111.3997 107.5202 107.7199 107.4859 113.7192 111.8156 110.0324 108.6544 105.5702 106.6318 111.755 110.0778 113.6344 106.7442 108.4938 105.7426 119.2279 119.2154 121.5567 119.2216 117.58 123.1758 119.2205 121.4685 119.311 119.3546 120.6444 120.0009 120.0076 119.6245 120.3679 120.9213 119.086 119.9927 126.8405 121.5477 111.6118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 38 38 8 8 8 20 20 20 7 7 7 20 20 20 19 19 37 37 16 16 37 37 39 39 40 40 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 4 4 4 21 21 21 22 22 22 1 1 8 8 23 23 9 9 15 15 9 9 14 14 13 13 33 33 13 13 34 34 5 5 14 14 15 15 36 36 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 18 18 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 13 23 16 17 10 11 12 10 11 12 9 21 22 9 21 22 14 18 14 18 3 6 3 6 3 5 3 5 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 13 23 1 13 23 1 13 23 14 15 14 15 14 15 16 33 16 33 17 34 17 34 5 18 5 18 18 36 18 36 2 17 2 17 2 16 2 16 55.2525 177.4284 -64.0411 19.4614 -160.5432 -179.5673 -59.9043 60.2661 59.1279 178.7909 -61.0388 -179.8317 -60.0651 61.3035 -58.3638 61.4028 -177.2286 0.0205 -179.8964 -178.284 1.7992 -0.0136 179.981 178.3326 -1.6728 0.0005 -179.9944 179.9355 -0.0594 59.5196 179.3865 -60.7346 -59.2039 60.663 -179.4582 179.2338 -60.8993 58.9796 75.3362 -48.1816 -166.4825 -165.933 70.5493 -47.7517 -44.3761 -167.8938 73.8052 49.5372 167.9697 -73.6534 -69.6976 48.7349 167.1118 168.7628 -72.8047 45.5722 -59.7909 179.9877 57.9195 177.0412 56.8199 -65.2484 60.5068 -59.7145 178.2172 -63.6842 116.341 57.7516 -122.2232 179.6419 -0.3329 -179.9763 1.6972 -0.0021 -178.3286 179.9866 -0.0133 0.0124 -179.9875 -179.921 -0.0037 -1.6933 178.224 -0.0169 179.9989 179.983 -0.0012 -0.0894 179.9153 179.9944 -0.001 -179.984 0.0114 0.0 179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 10656 LenP2D= 33750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.77D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00185 0.00338 0.00341 0.00351 0.00454 0.00825 0.00925 0.01380 0.01508 0.01602 0.01643 0.01828 0.01858 0.02040 0.02149 0.02174 0.02194 0.02207 0.02221 0.02252 0.02278 0.02816 0.02842 0.04853 0.04960 0.05104 0.05329 0.05410 0.05501 0.05524 0.05534 0.05592 0.05624 0.05669 0.05905 0.06147 0.06221 0.08002 0.09016 0.12631 0.12784 0.14103 0.14663 0.15395 0.15509 0.15639 0.15896 0.15963 0.15998 0.15999 0.16004 0.16006 0.16014 0.16027 0.16030 0.16079 0.16121 0.16251 0.16998 0.17589 0.18455 0.20320 0.22257 0.22942 0.23243 0.24197 0.24452 0.24802 0.24889 0.26130 0.26908 0.27331 0.29064 0.29453 0.30116 0.30950 0.33586 0.33868 0.33980 0.34037 0.34049 0.34069 0.34082 0.34100 0.34149 0.34264 0.34305 0.34412 0.35097 0.35203 0.35339 0.36259 0.36853 0.39521 0.41690 0.42516 0.43328 0.44089 0.44253 0.45128 0.45238 0.45297 0.45493 0.46212 0.47512 0.47949 0.48238 0.49058 0.50075 0.50851 0.52851 0.54096 0.89057 RFO step: Lambda=-2.36318310D-08. 1 2 0.00112132 0.00000047 0.00000021 0.00000002 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 R40 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 A64 A65 A66 A67 A68 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 2.75936 1.92278 2.68251 1.86485 2.39578 2.84756 2.80465 1.94596 2.67546 2.64654 1.93457 2.64132 1.92094 1.92316 2.92615 2.92698 2.93996 2.97252 2.09619 2.08289 2.87081 2.10652 2.08738 2.08676 2.09381 2.08691 2.08630 2.08831 2.09166 2.08970 2.08877 2.67833 2.66864 2.66659 2.06273 2.67556 2.07102 2.69509 2.65332 2.07438 1.77405 1.93937 2.08191 1.92754 1.95469 2.21802 1.98264 2.08000 2.03271 2.16706 2.08041 1.85188 1.91044 1.95122 1.91027 1.91395 1.92453 1.89503 1.98681 1.89552 1.91914 1.88677 1.87808 1.87148 1.93146 1.91609 1.94867 1.89519 1.90046 1.92827 1.92926 1.94072 1.89351 1.89076 1.87976 1.96478 1.93011 1.91751 1.87956 1.87437 1.89530 1.93493 1.93340 1.93969 1.88589 1.88896 1.87892 2.07984 2.11033 2.09273 2.10294 2.10176 2.07826 2.09882 2.09465 2.08960 2.18704 2.02309 2.07298 2.08417 2.10208 2.09693 2.00598 2.16255 2.11463 2.17954 2.12237 1.98126 0.47061 2.59976 -1.58515 3.11757 -0.01609 3.06890 -1.15465 0.98300 0.76755 2.82719 -1.31835 2.45047 -1.68891 0.40276 -1.54328 0.60053 2.69219 -0.14861 3.00589 3.07056 -0.05812 -0.03344 3.11515 3.02672 -0.10788 -0.00162 3.13324 3.05586 -0.09247 1.02382 3.11991 -1.07631 -1.03593 1.06016 -3.13606 3.13395 -1.05315 1.03382 1.11228 -0.99102 -3.08294 3.13510 1.03180 -1.06012 -1.04121 3.13867 1.04675 1.03459 3.12818 -1.06704 -1.01435 1.07925 -3.11598 -3.11902 -1.02543 1.06253 -0.64006 -2.75842 1.42928 -2.82422 1.34060 -0.75488 1.41323 -0.70513 -2.80062 -0.90508 2.26241 1.17813 -1.93757 -3.01267 0.15482 -3.10483 0.05933 0.01113 -3.10789 3.11552 -0.04219 0.00001 3.12548 3.13918 -0.01566 -0.02468 3.10367 -0.00624 3.13069 -3.13176 0.00516 0.00508 3.13898 -3.12450 0.00940 3.13468 0.00149 -0.00226 -3.13545 -0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00008 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00005 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00001 -0.00003 0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00002 0.00002 -0.00005 0.00005 -0.00004 0.00007 0.00008 -0.00015 0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00001 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0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00005 0.00001 0.00002 0.00008 0.00007 0.00006 -0.00001 -0.00005 -0.00011 0.00004 0.00003 0.00008 -0.00005 -0.00001 -0.00004 -0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00005 0.00007 -0.00004 0.00009 -0.00015 0.00007 0.00000 0.00014 0.00005 -0.00018 0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00005 0.00006 -0.00005 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00012 0.00014 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00009 -0.00005 0.00009 -0.00005 0.00006 0.00019 0.00013 -0.00032 -0.00031 -0.00033 -0.00029 -0.00029 -0.00031 0.00054 0.00066 0.00077 0.00053 0.00066 0.00076 -0.00067 -0.00056 -0.00001 0.00010 0.00032 0.00033 -0.00038 -0.00037 -0.00001 -0.00002 0.00030 0.00029 0.00021 0.00024 0.00023 0.00023 0.00027 0.00026 0.00024 0.00028 0.00027 0.00030 0.00026 0.00029 0.00026 0.00022 0.00025 0.00028 0.00023 0.00027 0.00011 0.00009 0.00005 0.00012 0.00010 0.00006 0.00010 0.00008 0.00004 -0.00043 -0.00049 -0.00037 -0.00054 -0.00060 -0.00048 -0.00059 -0.00065 -0.00053 0.00092 0.00116 0.00089 0.00113 0.00078 0.00102 0.00028 0.00030 0.00004 0.00006 -0.00026 -0.00035 -0.00001 -0.00010 0.00010 -0.00002 0.00007 -0.00004 -0.00003 -0.00002 0.00006 0.00007 -0.00019 -0.00013 -0.00008 -0.00002 0.00011 0.00005 0.00010 0.00004 2.75924 1.92278 2.68239 1.86483 2.39573 2.84760 2.80467 1.94597 2.67551 2.64657 1.93457 2.64134 1.92094 1.92316 2.92613 2.92699 2.93997 2.97257 2.09620 2.08288 2.87086 2.10654 2.08739 2.08676 2.09382 2.08691 2.08630 2.08832 2.09166 2.08971 2.08877 2.67837 2.66863 2.66655 2.06274 2.67557 2.07102 2.69513 2.65333 2.07439 1.77413 1.93945 2.08197 1.92753 1.95465 2.21791 1.98267 2.08004 2.03279 2.16701 2.08041 1.85184 1.91042 1.95126 1.91029 1.91396 1.92450 1.89498 1.98688 1.89547 1.91923 1.88662 1.87815 1.87148 1.93160 1.91614 1.94849 1.89520 1.90045 1.92831 1.92928 1.94070 1.89351 1.89072 1.87976 1.96476 1.93013 1.91753 1.87959 1.87436 1.89526 1.93499 1.93335 1.93970 1.88587 1.88896 1.87890 2.07982 2.11032 2.09275 2.10292 2.10164 2.07840 2.09881 2.09467 2.08959 2.18700 2.02309 2.07302 2.08419 2.10207 2.09692 2.00595 2.16262 2.11459 2.17950 2.12246 1.98121 0.47071 2.59972 -1.58509 3.11777 -0.01595 3.06858 -1.15496 0.98266 0.76726 2.82690 -1.31866 2.45101 -1.68824 0.40352 -1.54275 0.60119 2.69295 -0.14929 3.00532 3.07055 -0.05802 -0.03312 3.11548 3.02634 -0.10825 -0.00163 3.13322 3.05616 -0.09218 1.02402 3.12015 -1.07608 -1.03570 1.06042 -3.13580 3.13419 -1.05287 1.03409 1.11258 -0.99076 -3.08265 3.13536 1.03202 -1.05987 -1.04093 3.13891 1.04702 1.03470 3.12828 -1.06699 -1.01423 1.07935 -3.11592 -3.11893 -1.02534 1.06257 -0.64049 -2.75890 1.42891 -2.82476 1.34000 -0.75537 1.41264 -0.70577 -2.80114 -0.90416 2.26357 1.17902 -1.93644 -3.01189 0.15584 -3.10456 0.05962 0.01117 -3.10784 3.11526 -0.04254 -0.00001 3.12538 3.13927 -0.01568 -0.02461 3.10362 -0.00626 3.13067 -3.13170 0.00523 0.00489 3.13885 -3.12458 0.00938 3.13479 0.00154 -0.00216 -3.13541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.004463 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.845896e-08 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 R40 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 9 35 18 38 19 7 8 20 16 19 37 19 39 40 10 11 12 9 21 22 13 23 24 25 26 27 28 29 30 31 32 14 15 16 33 17 34 18 18 36 1.4602 1.0175 1.4195 0.9868 1.2678 1.5069 1.4842 1.0298 1.4158 1.4005 1.0237 1.3977 1.0165 1.0177 1.5485 1.5489 1.5558 1.573 1.1093 1.1022 1.5192 1.1147 1.1046 1.1043 1.108 1.1043 1.104 1.1051 1.1069 1.1058 1.1053 1.4173 1.4122 1.4111 1.0915 1.4158 1.0959 1.4262 1.4041 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 9 18 7 7 8 16 16 19 19 19 39 4 4 4 10 10 11 4 4 4 9 9 21 1 1 1 8 8 13 7 7 7 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 9 9 14 13 13 16 13 13 17 5 5 14 15 15 18 2 2 16 3 3 5 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 35 38 8 20 20 19 37 37 39 40 40 10 11 12 11 12 12 9 21 22 21 22 22 8 13 23 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 15 16 33 33 17 34 34 14 18 18 18 36 36 16 17 17 5 6 6 101.6457 111.1179 119.2848 110.4398 111.9957 127.0834 113.5968 119.1754 116.4659 124.1631 119.1989 106.1048 109.4599 111.7966 109.4503 109.661 110.2675 108.5773 113.8356 108.6051 109.9586 108.104 107.606 107.2279 110.6646 109.784 111.6507 108.5864 108.8883 110.4819 110.5387 111.1949 108.4902 108.3324 107.7024 112.5735 110.5869 109.8653 107.6908 107.3935 108.5929 110.8632 110.7755 111.1359 108.0535 108.2292 107.6541 119.166 120.9129 119.9046 120.4899 120.422 119.0757 120.2535 120.0149 119.7252 125.3083 115.9144 118.7733 119.414 120.4401 120.1454 114.9341 123.9052 121.1591 124.8782 121.6029 113.5177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 35 35 35 38 38 8 8 8 20 20 20 7 7 7 20 20 20 19 19 37 37 16 16 37 37 39 39 40 40 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 4 4 4 21 21 21 22 22 22 1 1 8 8 23 23 9 9 15 15 9 9 14 14 13 13 33 33 13 13 34 34 5 5 14 14 15 15 36 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 18 18 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 13 23 16 17 10 11 12 10 11 12 9 21 22 9 21 22 14 18 14 18 3 6 3 6 3 5 3 5 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 13 23 1 13 23 1 13 23 14 15 14 15 14 15 16 33 16 33 17 34 17 34 5 18 5 18 18 36 18 36 2 17 2 17 2 16 2 26.9642 148.9555 -90.8223 178.6237 -0.9218 175.8348 -66.1565 56.3216 43.9773 161.9859 -75.5359 140.4015 -96.7671 23.0762 -88.4234 34.408 154.2513 -8.5149 172.2247 175.9301 -3.3303 -1.9159 178.4848 173.4185 -6.1808 -0.0927 179.5214 175.0879 -5.2981 58.6605 178.7576 -61.668 -59.3546 60.7425 -179.6831 179.562 -60.3408 59.2335 63.7289 -56.7813 -176.6395 179.6278 59.1176 -60.7406 -59.657 179.8328 59.9746 59.2776 179.2317 -61.1369 -58.1178 61.8363 -178.5324 -178.7068 -58.7527 60.8787 -36.6728 -158.0457 81.8916 -161.8161 76.811 -43.2517 80.9721 -40.4008 -160.4635 -51.8572 129.6264 67.5018 -111.0147 -172.6131 8.8704 -177.8938 3.3992 0.6379 -178.0691 178.5061 -2.4174 0.0005 179.0771 179.8616 -0.8973 -1.4142 177.8269 -0.3574 179.3751 -179.4366 0.2958 0.2909 179.8501 -179.0206 0.5387 179.6038 0.0854 -0.1295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 246.15739999999988 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2.178002 3.443027 1.095935 3.933282 2.178179 3.427234 6.348263 5.155643 3.641983 4.289543 2.363318 7.421748 8.414592 7.500097 6.229146 6.697291 7.772830 6.889887 7.857457 6.309945 4.348410 0.000000 1.017490 7.247496 5.170921 1.880404 5.977854 7.330186 2.887126 2.263746 1.940943 3.523647 2.996514 4.224558 3.207528 3.659084 4.404626 5.058274 5.625674 5.881729 6.001368 2.467310 3.264369 2.738477 2.509331 3.134631 4.461564 4.016567 3.197981 2.526289 4.050737 4.656845 5.043617 4.381732 3.263203 4.615349 0.000000 5.717089 2.756705 6.417563 7.032152 4.582393 6.888015 8.184313 5.656003 4.735992 9.453723 8.223528 8.485664 3.448712 3.929808 2.187332 3.458495 1.097713 2.173580 5.905655 7.386828 5.506062 5.719507 4.720169 9.492477 10.346393 9.669056 7.487428 8.261118 9.216169 8.723996 9.443144 7.757804 5.020897 2.515409 6.562200 0.000000 6.197285 2.122940 3.258188 7.566157 1.023730 2.490362 8.052333 6.374987 5.870459 9.460423 7.276382 8.380050 4.506601 3.367051 4.703399 2.052526 3.876566 2.473823 2.099339 8.404679 6.754803 5.688446 6.659549 9.490727 10.004492 10.127220 6.269408 7.297031 7.934810 9.120241 8.951008 7.552591 3.760585 5.774995 6.924143 4.553375 0.000000 6.978511 0.986838 5.928012 8.401351 3.628247 5.562045 9.293600 7.000870 6.228119 10.687890 8.973867 9.535707 4.722594 4.432452 3.972036 3.247635 2.570030 1.999577 5.006449 8.973726 7.012808 6.699321 6.558556 10.741411 11.442051 11.093519 8.055027 9.025311 9.832459 9.983877 10.338242 8.678413 5.377008 4.702486 7.844033 2.415752 3.078541 0.000000 7.241520 5.618136 2.520838 8.191834 3.258886 1.016520 8.067793 7.455196 7.387886 9.316871 6.802216 8.397842 6.524544 5.108235 7.327244 4.551274 6.961436 5.662967 2.062368 9.199633 8.101965 6.491721 8.436626 9.346907 9.502510 10.233182 5.867518 6.818454 7.009824 9.396046 8.563613 7.720077 4.658509 8.410473 7.634391 7.835659 3.501977 6.573575 0.000000 7.495831 4.332701 3.259227 8.731709 2.568211 1.017691 8.879338 7.763880 7.461551 10.218185 7.784565 9.201752 6.314665 4.963747 6.804773 3.981020 6.132515 4.741648 2.141702 9.683329 8.293125 6.895947 8.401499 10.233150 10.555849 11.045124 6.787874 7.781625 8.181510 10.104866 9.534654 8.424619 4.882417 7.897875 8.078054 6.847535 2.295562 5.216320 1.754525 0.000000 0.5284390 0.1968915 0.1565628 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 10680 LenP2D= 33755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -896.231352373270 -895.547623410268 0.683728963001 -896.419171428437 -0.871548018169 -896.728624213881 -0.309452785444 -896.736143605583 -0.007519391701 -896.744677286145 -0.008533680562 -896.745544981744 -0.000867695599 -896.745613862787 -0.000068881043 -896.745619610811 -0.000005748024 -896.745576573638 0.000043037173 -896.745575662967 0.000000910671 -896.745577253762 -0.000001590795 -896.745577301476 -0.000000047714 -896.745577334016 -0.000000032539 -896.745577336851 -0.000000002835 -896.745577337145 -0.000000000295 -896.745577337212 -0.000000000066 -896.745577337 17 8.938220619006e+02 -5.043856236256e+03 1.778640438090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.80576313e-01 -5.58451530e-01 1.11882656e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 7 7 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 1 1 1 1 1 1 0.017184732 -0.006963740 -0.024316565 0.029603568 0.015794716 0.017666130 -0.044469992 -0.008608587 -0.014865425 0.005501558 -0.002037867 -0.016170454 0.014168957 -0.008898656 0.002339045 0.015521960 -0.004006017 0.004639762 -0.006636292 -0.006300066 0.001180912 0.016737926 0.013791357 -0.006320250 0.003538767 -0.002111508 0.010058404 -0.002957325 -0.001704271 -0.001883347 -0.006172297 -0.012912785 0.002031633 -0.011033207 -0.005736722 0.015540220 -0.028870338 0.005892911 -0.007871465 -0.006639875 0.002208034 -0.003126147 0.006552367 0.012964454 0.005880124 -0.019485955 -0.019590259 -0.007821210 0.003790952 0.010057833 0.004069148 -0.018388790 0.011488238 -0.006026206 0.031719925 0.001284944 0.009582155 -0.005903340 0.010929709 -0.000243233 0.003862201 0.001809220 0.012224214 0.001235439 -0.004812168 -0.000441055 -0.003054982 0.012138632 0.008108449 0.001991049 -0.001138300 -0.005308066 -0.002890643 -0.003113253 0.004182246 -0.002341783 0.007203801 0.000349801 0.005002766 0.001078118 0.001733287 0.001518221 0.001511970 -0.005284432 -0.005173226 -0.002912552 0.002792467 -0.001129457 0.007019597 -0.000615118 -0.004823722 -0.002832306 0.004026264 0.005664307 -0.000077276 0.000602053 0.003259158 -0.009565445 -0.001385568 -0.003989316 0.004621156 -0.001244376 -0.018392878 -0.006817963 -0.005216856 0.006154433 0.002184298 0.001780869 0.004687076 -0.001493591 0.004539807 0.016291616 -0.009077150 -0.004382223 -0.006005432 0.000541961 -0.001882543 0.004371874 -0.001810465 0.001077548 0.044469992 0.010264865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.790236160340 -896.790269523553 -0.000033363213 -896.790269065891 0.000000457662 -896.790269760476 -0.000000694585 -896.790269764481 -0.000000004005 -896.790269772640 -0.000000008158 -896.790269773176 -0.000000000536 -896.790269773194 -0.000000000019 -896.790269773148 0.000000000046 -896.790269773 9 8.924270580065e+02 -5.022900187855e+03 1.769420928162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802265 -18.721837 -18.715019 -14.028775 -14.014929 -13.990381 -10.026332 -9.963977 -9.945897 -9.941089 -9.932259 -9.915764 -9.905992 -9.896848 -9.896307 -9.886232 -9.883750 -9.880868 -9.872540 -0.976586 -0.950987 -0.894846 -0.856322 -0.822641 -0.817744 -0.764791 -0.710234 -0.685474 -0.672173 -0.629616 -0.616079 -0.612177 -0.589574 -0.569491 -0.536250 -0.521500 -0.503651 -0.496515 -0.491385 -0.472485 -0.440274 -0.430865 -0.421139 -0.416247 -0.410372 -0.392338 -0.387913 -0.384937 -0.382627 -0.372914 -0.359704 -0.353915 -0.349149 -0.345480 -0.337754 -0.329954 -0.322185 -0.315832 -0.311597 -0.303751 -0.296916 -0.291459 -0.288897 -0.281364 -0.265557 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36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85942 0.94368 0.93247 1.10661 1.21095 1.11438 0.32279 0.43780 0.40071 1.13226 0.85953 0.94018 0.90183 1.01526 1.13762 1.31212 0.28294 0.37337 0.53171 1.13250 0.85924 0.97036 0.85497 1.02262 1.28916 1.07583 0.23496 0.44755 0.40956 1.15936 0.83103 0.82242 0.79599 0.92560 0.93576 1.17904 0.13156 0.14323 0.49346 1.15906 0.83123 0.81755 0.73469 1.00020 0.95663 1.18516 0.18381 0.12252 0.48553 1.15909 0.83137 0.81991 0.72689 0.96484 0.96995 1.21571 0.17509 0.22811 0.56659 1.17449 0.81408 0.73861 0.44975 0.85130 0.79969 0.85926 0.01453 0.02652 0.00843 1.17434 0.81419 0.73139 0.64132 0.79662 0.94342 0.88870 0.06375 0.24941 0.15010 1.17442 0.81394 0.73500 0.64280 0.88727 0.88882 0.77671 0.10037 0.15708 0.06901 1.17427 0.81425 0.72542 0.70100 0.87230 0.91607 0.91545 0.14950 0.23183 0.21714 1.17425 0.81427 0.72552 0.69112 0.91198 0.87324 0.92280 0.18744 0.15181 0.22499 1.17428 0.81427 0.72577 0.68889 0.91888 0.91533 0.86641 0.22246 0.22227 0.13502 1.17437 0.81393 0.75547 0.39169 0.89719 0.91496 0.78235 -0.17438 -0.36404 0.19061 1.17431 0.81390 0.74682 0.58871 0.90065 0.96038 0.77395 0.14467 0.15846 0.21700 1.17436 0.81407 0.74799 0.56495 0.89738 0.93417 0.78733 0.15054 0.18233 0.25744 1.17432 0.81400 0.76022 0.31182 0.93172 0.82320 0.83986 -0.08283 -0.09851 0.19405 1.17431 0.81414 0.74339 0.52509 0.91805 0.90294 0.81826 0.12103 0.05127 0.27091 1.17439 0.81394 0.76588 0.35621 0.74045 0.95949 0.84523 0.00994 0.05014 0.20342 1.17451 0.81445 0.79346 0.13019 0.86120 0.84645 0.77774 0.03768 0.15900 0.15310 0.50442 0.23106 0.51507 0.26073 0.51592 0.23311 0.51925 0.29314 0.50928 0.25884 0.51015 0.27523 0.51107 0.28784 0.51082 0.25644 0.50952 0.26420 0.51026 0.28537 0.51089 0.28644 0.50987 0.27668 0.51185 0.26273 0.50366 0.17657 0.51578 0.25113 0.46062 0.17904 0.51356 0.27220 0.48814 0.17925 0.48084 0.15158 0.48793 0.16987 0.49377 0.20045 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 38 39 40 O O O N N N 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 H H H H H H -0.461186 -0.486817 -0.296749 -0.417467 -0.476375 -0.657551 0.263330 -0.453245 -0.245430 -0.717230 -0.677419 -0.683572 0.617851 -0.478868 -0.510563 0.332153 -0.339406 0.080898 0.252227 0.264519 0.224194 0.250976 0.187614 0.231873 0.214620 0.201082 0.232741 0.226281 0.204376 0.202679 0.213457 0.225423 0.319770 0.233091 0.360338 0.214232 0.332608 0.367578 0.342192 0.305777 0.00000 9.06219932e-01 4.78878016e-01 1.34164128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3034 1.2172 3.4101 4.2914 -72.4206 -98.0430 -125.9751 -5.3580 0.0106 2.4137 26.3923 0.7699 -27.1622 -5.3580 0.0106 2.4137 156.6832 7.4098 -1.6447 89.6883 -5.7937 17.1463 18.7276 0.0559 5.0696 0.9572 -5498.4464 -1806.7260 -589.7153 -49.8781 101.5535 -171.0576 74.4202 26.5003 121.4341 -1009.2566 -1203.5042 -485.5648 49.9606 40.5303 19.5264 0 -896.7902698 4.983E-9 1.494E-5 19.6220109,0.5723996,-20.1944106,-3.9835108,0.0078845,1.7945196 C01 [X(C13H21N3O3)] 0.9062199 0.478878 1.3416413 @ 0.000013881 0.000026961 0.000025204 -0.000024257 0.000006720 -0.000001045 0.000023676 0.000018912 0.000004925 0.000008180 0.000007303 -0.000006953 0.000040520 -0.000002979 -0.000031273 0.000001387 -0.000007420 -0.000003709 -0.000025846 -0.000015881 0.000008771 0.000000658 0.000018510 0.000029458 0.000003933 -0.000035667 -0.000058459 0.000014290 -0.000000289 0.000003763 0.000006588 -0.000003439 -0.000000958 0.000001840 0.000003739 0.000001153 -0.000008080 0.000033913 0.000007985 0.000045301 -0.000026055 0.000003813 -0.000015206 -0.000011250 0.000006703 -0.000047663 -0.000007331 0.000012610 0.000008788 -0.000010612 0.000002875 0.000036917 0.000027525 0.000004803 -0.000051309 -0.000024363 -0.000004577 0.000000840 0.000000553 -0.000003104 -0.000000024 -0.000004841 0.000004578 0.000000599 -0.000000796 -0.000008980 -0.000001111 0.000010900 0.000002563 -0.000004290 0.000003529 -0.000001414 -0.000002158 0.000003447 0.000000765 -0.000000169 0.000006256 -0.000000195 -0.000004326 0.000001195 0.000002806 -0.000002085 -0.000000223 -0.000003166 -0.000001388 -0.000000233 -0.000006149 -0.000000041 -0.000002259 0.000004448 -0.000000085 -0.000004003 -0.000003787 -0.000001509 -0.000001091 0.000001057 -0.000008311 0.000002687 -0.000004148 0.000003889 0.000000957 -0.000000648 -0.000011943 -0.000003685 0.000004079 0.000001361 0.000002760 0.000003061 -0.000001104 -0.000001290 0.000006655 -0.000003351 -0.000014334 0.000000480 0.000002748 -0.000000420 -0.000003503 -0.000001140 0.000002592 -0.000000488 246.15739999999988 AuxInfo=1/0/N:10,11,12,15,17,14,8,13,16,18,9,19,7,6,4,5,2,1,3/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,19.1/rA:40OOO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s8;s7;s7;s7;s9;s13;s13;s5s14;s15;s2s16s17;s3s5s6;s4;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s1;s17;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000036976 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H21N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:10,11,12,15,17,14,8,13,16,18,9,19,7,6,4,5,2,1,3/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,19.1/rA:40OOO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s8;s7;s7;s7;s9;s13;s13;s5s14;s15;s2s16s17;s3s5s6;s4;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s1;s17;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16128.inp" -scrdir="/scratch/" chk=000036976-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 000036976 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 16 16 16 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 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| 0.000230 0.000052 0.083993 0.027215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.570434e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.2619037774 232 540 232 72 72 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 40 40 40 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 0 0 0 246.15739999999988 AuxInfo=1/0/N:10,11,12,15,17,14,8,13,16,18,9,19,7,6,4,5,2,1,3/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,19.1/rA:40OOO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s8;s7;s7;s7;s9;s13;s13;s5s14;s15;s2s16s17;s3s5s6;s4;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s1;s17;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.407725 0.000000 4.832696 4.957041 0.000000 2.630363 7.830802 5.685392 0.000000 5.301020 2.643400 2.366280 6.619038 0.000000 6.831759 4.610036 2.327684 7.932642 2.340345 0.000000 3.732627 8.628192 5.681067 1.506865 7.067025 7.985527 0.000000 2.442744 6.464747 4.968492 1.484158 5.491430 7.054670 2.580942 0.000000 1.460191 5.751646 4.955788 2.482848 5.043503 6.862711 3.792327 1.572991 0.000000 4.519176 10.037301 6.976327 2.441896 8.459211 9.301319 1.548455 3.849485 4.842025 0.000000 3.681823 8.195511 4.528433 2.494959 6.263127 6.837568 1.548892 3.136281 4.056146 2.528647 0.000000 4.937248 8.901541 6.140183 2.536137 7.454405 8.324369 1.555761 3.096370 4.608027 2.537548 2.547336 0.000000 2.450646 4.233596 4.301591 3.801379 3.787133 5.852254 4.909936 2.558411 1.519167 6.141737 4.876918 5.521359 0.000000 2.955712 3.698826 2.940282 4.327592 2.510987 4.450032 5.089397 3.173295 2.532835 6.421134 4.637456 5.676396 1.417311 0.000000 3.614323 3.764916 5.350866 4.891586 4.249598 6.528074 6.107476 3.585598 2.550765 7.311380 6.228278 6.572812 1.412183 2.449236 0.000000 4.305172 2.399164 2.980705 5.693342 1.415790 3.703941 6.386037 4.455731 3.836671 7.768972 5.842527 6.821055 2.455502 1.411101 2.837381 0.000000 4.783401 2.492006 5.384980 6.141049 3.715653 6.053785 7.234847 4.766055 3.850482 8.529684 7.183181 7.596487 2.452270 2.832142 1.415847 2.465287 0.000000 5.048415 1.419523 4.374776 6.464476 2.409007 4.720496 7.343600 5.106201 4.335698 8.718740 7.011378 7.695130 2.816922 2.441841 2.434892 1.426179 1.404078 0.000000 5.491767 4.019728 1.267792 6.595864 1.400488 1.397725 6.759514 5.680941 5.468584 8.104377 5.713828 7.156814 4.491658 3.080632 5.266188 2.521308 4.969692 3.748137 0.000000 3.204748 8.484946 6.688122 1.029760 7.488868 8.910256 2.101150 2.099514 2.945842 2.519911 3.379403 2.880167 4.365881 5.114315 5.263731 6.467361 6.592631 7.093951 7.557242 0.000000 3.388093 6.586732 5.693922 2.182608 5.961520 7.644722 3.193339 1.109259 2.212676 4.404721 4.000691 3.246904 2.952921 3.746545 3.605344 4.854948 4.754243 5.266344 6.289231 2.390861 0.000000 2.845540 6.055715 4.037252 2.112211 4.772396 6.142468 2.629113 1.102218 2.183278 4.109848 2.718212 2.967938 2.639847 2.740475 3.802050 3.933815 4.746004 4.788069 4.805214 2.955448 1.784647 0.000000 2.115807 6.232421 6.039336 2.905444 5.915332 7.863089 4.375877 2.198791 1.114723 5.227800 4.914798 5.138063 2.155667 3.441182 2.616085 4.609265 4.028538 4.823466 6.475538 2.986046 2.433233 3.075204 0.000000 4.146808 10.085939 7.010668 2.672974 8.481239 9.327717 2.194273 4.112896 4.771892 1.104596 2.769334 3.506110 6.118261 6.404957 7.315405 7.784830 8.558161 8.751911 8.131712 2.774597 4.829265 4.444089 5.132937 0.000000 5.441990 10.743812 7.302473 3.420435 8.996537 9.598167 2.194750 4.730548 5.804996 1.104268 2.781487 2.786505 7.017560 7.144572 8.234248 8.441092 9.393031 9.474752 8.492848 3.576247 5.269128 4.806816 6.271623 1.792547 0.000000 4.990948 10.515231 7.840178 2.710432 9.149793 10.157265 2.205889 4.105301 5.124929 1.107996 3.506135 2.788969 6.506619 6.983724 7.539202 8.341838 8.821333 9.163394 8.914008 2.352198 4.427346 4.569841 5.295808 1.793790 1.786378 0.000000 3.615261 7.249516 3.558869 2.810817 5.269228 5.852858 2.220782 2.891066 3.778332 3.513086 1.104346 2.824004 4.281150 3.832859 5.623681 4.925367 6.431516 6.131613 4.715554 3.800919 3.729408 2.129643 4.765273 3.793951 3.806564 4.387300 0.000000 3.209338 8.241117 4.556167 2.725277 6.273519 6.849874 2.195565 3.452270 3.969260 2.768886 1.104020 3.513613 4.839434 4.600539 6.227416 5.847898 7.208675 7.040086 5.729713 3.582408 4.464205 3.191901 4.815562 2.550172 3.126306 3.792041 1.783097 0.000000 4.758071 9.017254 4.971968 3.454648 6.935175 7.193477 2.187136 4.157346 5.155318 2.771713 1.105087 2.785707 5.922405 5.567828 7.272367 6.679113 8.168271 7.904406 6.211130 4.231170 4.926127 3.663419 6.007289 3.121922 2.566290 3.793305 1.780570 1.793900 0.000000 5.384536 9.432430 7.100254 2.801106 8.224474 9.263475 2.207277 3.407390 4.910961 2.776402 3.516882 1.106859 5.926730 6.304984 6.827026 7.463726 7.921631 8.192435 8.055799 2.743989 3.269672 3.569615 5.216524 3.794945 3.122244 2.568261 3.849917 4.371268 3.796932 0.000000 5.797450 9.654718 6.473059 3.493874 8.022219 8.614798 2.205381 4.126258 5.604281 2.804992 2.791878 1.105821 6.462857 6.457666 7.565928 7.545371 8.527618 8.509938 7.556195 3.853473 4.327669 3.847320 6.195784 3.819297 2.599118 3.162122 3.155089 3.808579 2.573563 1.790703 0.000000 4.902004 8.048168 5.517790 2.819090 6.674271 7.589065 2.209588 2.811565 4.354116 3.510274 2.814333 1.105330 4.999163 5.057893 5.986828 6.073164 6.880020 6.908345 6.435241 3.317305 2.833861 2.422254 4.969739 4.369015 3.810726 3.803836 2.641029 3.828355 3.161196 1.792296 1.784928 0.000000 2.746775 4.560852 2.253641 3.978798 2.767306 4.187433 4.491307 3.100370 2.738436 5.791445 3.783192 5.191869 2.183349 1.091550 3.440712 2.163270 3.923338 3.429701 2.807072 4.891785 3.899394 2.478672 3.805280 5.744413 6.418832 6.486750 2.968629 3.691975 4.654639 5.957012 5.859351 4.664495 0.000000 3.902969 4.662755 6.369618 4.997485 5.345150 7.621516 6.347741 3.806056 2.764061 7.424170 6.701875 6.803368 2.178002 3.443028 1.095936 3.933283 2.178179 3.427235 6.348263 5.155643 3.641983 4.289543 2.363317 7.421747 8.414592 7.500096 6.229146 6.697290 7.772830 6.889888 7.857457 6.309945 4.348411 0.000000 1.017491 7.247496 5.170921 1.880404 5.977854 7.330186 2.887126 2.263746 1.940943 3.523648 2.996514 4.224558 3.207528 3.659085 4.404626 5.058274 5.625673 5.881730 6.001368 2.467310 3.264369 2.738477 2.509330 3.134631 4.461564 4.016567 3.197981 2.526289 4.050737 4.656846 5.043617 4.381733 3.263203 4.615349 0.000000 5.717089 2.756705 6.417563 7.032152 4.582392 6.888015 8.184313 5.656004 4.735992 9.453723 8.223528 8.485664 3.448712 3.929809 2.187332 3.458495 1.097713 2.173581 5.905655 7.386829 5.506062 5.719508 4.720169 9.492477 10.346394 9.669056 7.487428 8.261117 9.216170 8.723997 9.443145 7.757805 5.020897 2.515409 6.562200 0.000000 6.197284 2.122941 3.258187 7.566156 1.023729 2.490362 8.052332 6.374986 5.870459 9.460422 7.276382 8.380050 4.506600 3.367050 4.703398 2.052525 3.876566 2.473823 2.099339 8.404679 6.754802 5.688445 6.659548 9.490726 10.004491 10.127220 6.269408 7.297030 7.934809 9.120241 8.951008 7.552591 3.760584 5.774996 6.924142 4.553375 0.000000 6.978510 0.986838 5.928012 8.401350 3.628247 5.562046 9.293600 7.000870 6.228119 10.687890 8.973867 9.535707 4.722594 4.432452 3.972036 3.247635 2.570030 1.999577 5.006449 8.973727 7.012808 6.699321 6.558555 10.741411 11.442051 11.093519 8.055027 9.025311 9.832459 9.983878 10.338242 8.678413 5.377008 4.702486 7.844033 2.415752 3.078542 0.000000 7.241520 5.618136 2.520837 8.191834 3.258886 1.016519 8.067793 7.455195 7.387886 9.316871 6.802216 8.397842 6.524544 5.108234 7.327243 4.551273 6.961436 5.662966 2.062368 9.199633 8.101965 6.491721 8.436625 9.346907 9.502510 10.233182 5.867517 6.818453 7.009824 9.396046 8.563613 7.720077 4.658509 8.410473 7.634390 7.835659 3.501976 6.573575 0.000000 7.495831 4.332701 3.259226 8.731708 2.568211 1.017691 8.879338 7.763879 7.461552 10.218185 7.784565 9.201752 6.314666 4.963746 6.804772 3.981019 6.132515 4.741647 2.141702 9.683329 8.293125 6.895947 8.401498 10.233150 10.555849 11.045124 6.787874 7.781625 8.181510 10.104866 9.534654 8.424619 4.882417 7.897875 8.078054 6.847535 2.295561 5.216320 1.754525 0.000000 C13H21N3O3 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 0 0 0 246.15739999999988 AuxInfo=1/0/N:10,11,12,15,17,14,8,13,16,18,9,19,7,6,4,5,2,1,3/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,12.3,19.1/rA:40OOO1NNNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s8;s7;s7;s7;s9;s13;s13;s5s14;s15;s2s16s17;s3s5s6;s4;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s1;s17;s5;s2;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5284390 0.1968915 0.1565627 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 10680 LenP2D= 33755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -896.320533602812 -896.234413105740 0.086120497072 -896.624915761147 -0.390502655407 -896.570033011403 0.054882749744 -896.727151492253 -0.157118480850 -896.789007779253 -0.061856287000 -896.789908719112 -0.000900939858 -896.790258147365 -0.000349428254 -896.790288874949 -0.000030727584 -896.790269650868 0.000019224081 -896.790268795488 0.000000855381 -896.790270251177 -0.000001455689 -896.790270322381 -0.000000071204 -896.790270377001 -0.000000054620 -896.790270382252 -0.000000005251 -896.790270382399 -0.000000000147 -896.790270382455 -0.000000000056 -896.790270382 17 8.924271542459e+02 -5.022900389100e+03 1.769421060695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606200. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.45D+02 8.94D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.41D+02 2.42D+00. 120 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 4.14D-01 8.72D-02. 120 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.79D-04 1.38D-03. 71 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 3.36D-08 1.81D-05. 6 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.85D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 7.02D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 559 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.923 -1.923 202.829 -10.836 -6.996 112.326 374.858 -9.323 364.359 -34.039 -18.487 184.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3121.600S Thu May 4 18:38:57 2017 -18.80226 -18.72183 -18.71502 -14.02876 -14.01492 -13.99038 -10.02632 -9.96397 -9.94589 -9.94109 -9.93226 -9.91577 -9.90599 -9.89684 -9.89630 -9.88623 -9.88375 -9.88087 -9.87254 -0.97659 -0.95098 -0.89485 -0.85631 -0.82264 -0.81774 -0.76479 -0.71024 -0.68547 -0.67217 -0.62962 -0.61608 -0.61218 -0.58957 -0.56949 -0.53625 -0.52149 -0.50364 -0.49652 -0.49138 -0.47248 -0.44027 -0.43087 -0.42114 -0.41625 -0.41037 -0.39234 -0.38791 -0.38493 -0.38263 -0.37292 -0.35971 -0.35391 -0.34915 -0.34547 -0.33776 -0.32996 -0.32219 -0.31583 -0.31160 -0.30375 -0.29692 -0.29146 -0.28890 -0.28137 -0.26555 -0.24711 -0.22114 -0.20718 -0.20340 -0.19067 -0.18059 -0.17322 -0.03038 -0.02184 0.01996 0.02473 0.04907 0.05731 0.08620 0.09218 0.10145 0.10407 0.10637 0.11535 0.11766 0.12068 0.12487 0.12903 0.13228 0.13514 0.14861 0.15556 0.16216 0.16486 0.16727 0.17351 0.17534 0.18240 0.18666 0.19821 0.20416 0.20479 0.21367 0.21552 0.22706 0.23180 0.23509 0.25395 0.25724 0.27004 0.27198 0.28039 0.28633 0.29042 0.29194 0.29786 0.30057 0.30991 0.31366 0.32113 0.33468 0.33976 0.34286 0.35047 0.36152 0.36564 0.37233 0.37347 0.38260 0.38771 0.39363 0.40175 0.40637 0.41516 0.41913 0.42673 0.43066 0.44196 0.45193 0.46170 0.47195 0.47801 0.48564 0.49416 0.50458 0.50776 0.51372 0.52522 0.53066 0.53929 0.56734 0.57557 0.58976 0.59907 0.62202 0.64077 0.65971 0.67243 0.67650 0.70711 0.71579 0.71979 0.73684 0.74695 0.78206 0.79192 0.80355 0.81309 0.82341 0.84384 0.85134 0.86701 0.88637 0.90630 0.91671 0.94538 0.95443 0.95870 0.96184 0.97174 0.98327 0.99528 1.01854 1.03728 1.04271 1.04492 1.07305 1.08546 1.09119 1.10199 1.10640 1.12606 1.14438 1.15256 1.15743 1.17455 1.19161 1.19889 1.20230 1.22407 1.26364 1.28644 1.30367 1.31938 1.34129 1.37055 1.38266 1.44189 1.49944 1.52242 1.70317 1.73461 1.77591 22.30273 22.39808 22.50141 22.56173 22.58410 22.61259 22.64156 22.64617 22.65732 22.66684 22.68280 22.73652 22.80674 31.44884 31.51311 31.51661 41.51333 41.55676 41.57610 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 38 39 40 O O O N N N 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 H H H H H H -0.461184 -0.486833 -0.296818 -0.417512 -0.476393 -0.657583 0.263686 -0.453233 -0.245484 -0.717325 -0.677729 -0.683699 0.617969 -0.478886 -0.510478 0.332135 -0.339551 0.080955 0.252378 0.264511 0.224195 0.250969 0.187635 0.231878 0.214643 0.201081 0.232802 0.226336 0.204419 0.202690 0.213462 0.225427 0.319754 0.233037 0.360347 0.214252 0.332602 0.367581 0.342185 0.305778 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C C C C C C C C C C -0.100837 -0.119252 -0.296818 -0.153001 -0.143791 -0.009619 0.263686 0.021931 -0.057849 -0.069723 -0.014173 -0.042120 0.617969 -0.159132 -0.277441 0.332135 -0.125299 0.080955 0.252378 0.00000 -8.94371823e-01 -3.43578064e-01 1.39014395e+00 2.25923406e+02 -1.92252492e+00 2.02828565e+02 -1.08359813e+01 -6.99643065e+00 1.12326141e+02 -5.7140 -0.0007 -0.0005 0.0001 4.0980 8.4543 11.0864 31.2340 42.7755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9938 30.3499 42.7285 56.6300 65.6137 82.5512 100.7604 109.6087 171.9916 189.4532 195.7014 229.5954 233.5650 255.8347 258.9566 263.5009 269.8825 290.5401 309.5361 334.0616 344.0324 348.8971 365.0633 397.6506 423.8215 445.7019 452.8052 460.9663 486.1806 495.2279 546.8070 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