Gaussian 09 GINC-KIMIK2159 CBGUSER 000115905 EM64L-G09RevD.01 29-Aug-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 180.11919999999992 1 1 AuxInfo=1/0/N:14,6,7,8,12,10,11,5,9,13,4,3,2,1/E:(2,3,4)/CRV:10.3,12.4,13.1/rA:37OO1N4NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;;s4s10;s10;s1s2s4;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20315.inp" -scrdir="/scratch/" chk=000115905.chk nprocshared=12 mem=21GB #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 000115905 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 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 12 14 14 14 9 13 13 5 6 7 8 11 13 34 9 15 16 17 18 19 20 21 22 23 24 25 26 27 11 12 28 29 30 31 14 32 33 35 36 37 1.4215 1.3713 1.2266 1.5218 1.5219 1.522 1.5219 1.4447 1.3789 1.0155 1.5159 1.0967 1.0967 1.094 1.0951 1.0927 1.094 1.094 1.094 1.094 1.0925 1.0951 1.093 1.0937 1.5278 1.5291 1.0973 1.0972 1.0954 1.0948 1.5205 1.0963 1.0962 1.0944 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 7 11 11 13 3 3 3 9 9 15 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 1 5 5 26 11 11 11 12 12 28 4 4 4 10 10 30 10 10 10 14 14 32 1 1 2 12 12 12 35 35 36 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 13 6 7 8 7 8 8 13 34 34 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 26 27 26 27 27 12 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 2 4 4 35 36 37 36 37 37 116.2485 109.4762 109.4627 109.4778 109.4748 109.4686 109.4672 123.7216 118.2049 118.072 109.2745 108.5076 108.3649 111.4684 111.2619 107.8709 108.836 107.8856 110.3499 109.7817 111.6028 108.312 108.37 108.7091 108.3803 110.3767 110.5488 110.388 108.7667 110.2986 107.9192 111.3915 109.8726 108.5284 109.5596 106.7485 107.145 112.0305 111.6836 109.4373 111.1844 109.7002 109.7022 109.7842 109.7338 106.6293 110.322 109.1598 107.3505 110.6311 110.763 108.5294 111.5075 109.8503 109.8357 109.0684 109.2384 107.2387 124.1828 110.0822 125.735 110.2602 111.0062 110.9858 108.0842 108.0907 108.3081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 13 13 13 34 34 34 11 11 34 34 3 3 3 15 15 15 16 16 16 12 12 12 28 28 28 29 29 29 11 11 11 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 5 26 27 2 4 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 30 31 10 30 31 1 2 1 2 1 26 27 1 26 27 1 26 27 4 30 31 4 30 31 4 30 31 14 32 33 14 32 33 14 32 33 35 36 37 35 36 37 35 36 37 -179.9966 58.4949 -58.6678 -0.0002 -179.9994 58.7447 -179.5248 -62.6461 178.7469 -59.5225 57.3561 -61.2593 60.4713 177.35 48.8779 167.945 -73.9026 -71.1169 47.9502 166.1026 168.8874 -72.0455 46.1069 59.7475 179.7353 -60.2573 179.7506 -60.2617 59.7457 -60.2528 59.7349 179.7423 -50.4219 72.0172 -169.5781 -170.4304 -47.9913 70.4134 69.5692 -167.9916 -49.587 90.0026 -31.7632 -149.2161 -89.5356 148.6987 31.2458 179.9928 -0.0064 -0.4685 179.5324 -178.4383 -60.1652 63.0111 61.636 179.9091 -56.9147 -58.8194 59.4537 -177.37 179.1279 -59.9812 60.4095 57.5036 178.3945 -61.2148 -59.31 61.5809 -178.0284 178.5526 57.5155 -60.2059 -59.8721 179.0909 61.3694 57.0089 -64.0281 178.2504 179.9314 -60.3209 60.1888 -58.5766 61.1711 -178.3192 58.3429 178.0906 -61.3997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 222 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= 8515 NPrTT= 41979 LenC2= 7261 LenP2D= 23146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00146 0.00203 0.00286 0.00325 0.00344 0.00417 0.00454 0.00557 0.01081 0.01404 0.01789 0.03518 0.03601 0.03695 0.03989 0.04265 0.04858 0.04879 0.04913 0.04965 0.05081 0.05380 0.05553 0.05565 0.05586 0.05699 0.05751 0.05790 0.05809 0.05825 0.05929 0.06165 0.06277 0.07177 0.08188 0.08388 0.08735 0.09574 0.11422 0.12052 0.12133 0.12828 0.12965 0.14342 0.14691 0.15249 0.15689 0.15837 0.15957 0.15991 0.15994 0.16023 0.16060 0.16149 0.16282 0.16304 0.16581 0.16674 0.17476 0.18559 0.19845 0.21301 0.21684 0.23434 0.24317 0.26300 0.27339 0.29195 0.29592 0.29850 0.30259 0.30365 0.30934 0.32134 0.32367 0.33756 0.33859 0.33945 0.34038 0.34113 0.34129 0.34150 0.34206 0.34242 0.34268 0.34274 0.34308 0.34318 0.34352 0.34364 0.34377 0.34435 0.34497 0.34668 0.34749 0.35334 0.35718 0.38204 0.39501 0.41086 0.45158 0.51774 0.66525 0.80623 RFO step: Lambda=-9.74539454D-08. 1 2 3 0.00272279 0.00000323 0.00000000 0.00000215 0.00000006 0.00000006 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 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 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 2.77609 2.72212 2.38928 2.92470 2.88447 2.89205 2.90702 2.79740 2.56076 1.93306 2.92885 2.08048 2.08512 2.08056 2.08025 2.07864 2.07957 2.07996 2.08031 2.07987 2.07715 2.07950 2.07900 2.08642 2.91608 2.92296 2.09748 2.09300 2.08506 2.09352 2.91665 2.09502 2.09500 2.08677 2.08992 2.08985 1.97968 1.92640 1.87526 1.94094 1.90678 1.91957 1.89382 2.15136 2.07780 2.05378 2.00375 1.84688 1.85685 1.90121 1.94546 1.90541 1.90697 1.90248 1.90810 1.91759 1.91889 1.90968 1.89904 1.90423 1.90755 1.91618 1.91894 1.91769 1.90185 1.91271 1.88898 1.90065 1.95124 1.90819 1.90835 1.81899 1.90616 1.95808 1.94898 1.91836 1.94740 1.91710 1.91256 1.90206 1.91770 1.86519 1.96258 1.86863 1.90152 1.93518 1.91718 1.87606 1.96266 1.90860 1.90813 1.91259 1.91120 1.85770 2.12379 1.91547 2.24388 1.93993 1.94087 1.94039 1.87998 1.87915 1.88071 -1.34892 2.83771 0.78843 0.12547 -3.02515 1.13286 -3.05312 -1.02771 -3.07275 -0.97555 1.04986 -1.00262 1.09459 3.12000 1.07961 -3.10786 -1.02109 -0.97869 1.11703 -3.07940 -3.05559 -0.95987 1.12689 1.15167 -3.04121 -0.94396 -3.04140 -0.95109 1.14616 -0.94858 1.14173 -3.04421 -0.63902 1.43913 -2.76442 -2.77844 -0.70029 1.37934 1.41993 -2.78511 -0.70548 2.23868 0.10909 -1.91484 -0.92700 -3.05659 1.20266 -3.12595 0.00582 0.03942 -3.11199 2.60562 -1.66854 0.49408 0.53873 2.54775 -1.57281 -1.56486 0.44416 2.60679 3.11016 -1.08164 0.98940 0.99890 3.09029 -1.12185 -1.04513 1.04627 3.11731 -3.12741 1.02692 -1.00065 -1.00741 -3.13627 1.11935 1.03084 -1.09802 -3.12558 -3.13513 -1.04069 1.05498 -1.00853 1.08591 -3.10160 1.02304 3.11749 -1.07003 -0.00005 0.00001 -0.00006 -0.00002 0.00002 -0.00003 -0.00005 -0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 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-0.00046 -0.00045 -0.00041 -0.00040 -0.00039 -0.00037 -0.00036 -0.00035 2.77602 2.72215 2.38919 2.92471 2.88453 2.89200 2.90690 2.79742 2.56071 1.93305 2.92884 2.08049 2.08514 2.08056 2.08025 2.07863 2.07956 2.07994 2.08031 2.07976 2.07708 2.07954 2.07895 2.08647 2.91600 2.92301 2.09749 2.09297 2.08506 2.09354 2.91663 2.09501 2.09498 2.08676 2.08991 2.08985 1.97956 1.92635 1.87532 1.94104 1.90669 1.91950 1.89387 2.15132 2.07777 2.05383 2.00359 1.84704 1.85671 1.90148 1.94541 1.90531 1.90694 1.90250 1.90819 1.91759 1.91884 1.90964 1.89900 1.90423 1.90754 1.91621 1.91897 1.91769 1.90189 1.91280 1.88889 1.90037 1.95117 1.90851 1.90859 1.81889 1.90621 1.95802 1.94878 1.91846 1.94732 1.91712 1.91266 1.90197 1.91771 1.86522 1.96251 1.86877 1.90145 1.93518 1.91718 1.87605 1.96269 1.90862 1.90801 1.91261 1.91122 1.85771 2.12371 1.91549 2.24395 1.93992 1.94087 1.94040 1.88000 1.87914 1.88072 -1.34907 2.83758 0.78822 0.12512 -3.02546 1.13206 -3.05357 -1.02825 -3.07366 -0.97609 1.04922 -1.00337 1.09420 3.11951 1.07900 -3.10848 -1.02169 -0.97929 1.11641 -3.07999 -3.05616 -0.96045 1.12634 1.15090 -3.04197 -0.94474 -3.04225 -0.95193 1.14530 -0.94954 1.14078 -3.04517 -0.64027 1.43762 -2.76555 -2.77964 -0.70176 1.37826 1.41884 -2.78646 -0.70644 2.24080 0.11116 -1.91281 -0.92594 -3.05559 1.20363 -3.12727 0.00454 0.03915 -3.11223 2.60530 -1.66888 0.49368 0.53810 2.54711 -1.57352 -1.56551 0.44349 2.60605 3.10763 -1.08403 0.98701 0.99652 3.08804 -1.12411 -1.04762 1.04391 3.11494 -3.12843 1.02583 -1.00170 -1.00851 -3.13744 1.11822 1.02974 -1.09919 -3.12672 -3.13561 -1.04115 1.05453 -1.00895 1.08551 -3.10199 1.02267 3.11712 -1.07038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000016 0.009082 0.002723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.159825e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 12 14 14 14 9 13 13 5 6 7 8 11 13 34 9 15 16 17 18 19 20 21 22 23 24 25 26 27 11 12 28 29 30 31 14 32 33 35 36 37 1.469 1.4405 1.2644 1.5477 1.5264 1.5304 1.5383 1.4803 1.3551 1.0229 1.5499 1.1009 1.1034 1.101 1.1008 1.1 1.1005 1.1007 1.1009 1.1006 1.0992 1.1004 1.1002 1.1041 1.5431 1.5468 1.1099 1.1076 1.1034 1.1078 1.5434 1.1086 1.1086 1.1043 1.1059 1.1059 -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 = -0.0001|-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 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 9 5 5 5 6 6 7 11 11 13 3 3 3 9 9 15 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 1 5 5 26 11 11 11 12 12 28 4 4 4 10 10 30 10 10 10 14 14 32 1 1 2 12 12 12 35 35 36 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 13 6 7 8 7 8 8 13 34 34 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 26 27 26 27 27 12 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 2 4 4 35 36 37 36 37 37 113.4273 110.3746 107.4444 111.2076 109.2503 109.9834 108.5082 123.264 119.0491 117.6732 114.8062 105.8182 106.3896 108.9315 111.4667 109.1719 109.2613 109.0041 109.3258 109.87 109.9443 109.4165 108.8069 109.1045 109.2948 109.7889 109.9471 109.8755 108.9678 109.5903 108.2308 108.8992 111.7978 109.3311 109.3406 104.2204 109.2151 112.1898 111.6682 109.9141 111.5775 109.8418 109.5817 108.9801 109.8761 106.8672 112.4474 107.0648 108.9489 110.8774 109.8465 107.4903 112.4521 109.3547 109.3275 109.5833 109.5037 106.4384 121.6843 109.7483 128.565 111.15 111.2038 111.1764 107.7152 107.6675 107.7568 -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 = 0.0001|-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 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 13 13 13 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 13 13 13 34 34 34 11 11 34 34 3 3 3 15 15 15 16 16 16 12 12 12 28 28 28 29 29 29 11 11 11 28 28 28 29 29 29 10 10 10 32 32 32 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 9 9 9 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 5 26 27 2 4 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 30 31 10 30 31 1 2 1 2 1 26 27 1 26 27 1 26 27 4 30 31 4 30 31 4 30 31 14 32 33 14 32 33 14 32 33 35 36 37 35 36 37 35 36 -77.2876 162.589 45.174 7.1889 -173.3281 64.9084 -174.9307 -58.8834 -176.0557 -55.8948 60.1525 -57.4457 62.7152 178.7626 61.8572 -178.067 -58.5044 -56.0749 64.0009 -176.4365 -175.0725 -54.9968 64.5659 65.9858 -174.2483 -54.085 -174.2593 -54.4934 65.6699 -54.3496 65.4163 -174.4204 -36.6129 82.4563 -158.3897 -159.1929 -40.1237 79.0304 81.3559 -159.5749 -40.4209 128.267 6.2505 -109.7124 -53.1131 -175.1296 68.9074 -179.1037 0.3336 2.2587 -178.3041 149.2911 -95.6005 28.3089 30.8669 145.9754 -90.1153 -89.6598 25.4487 149.358 178.1989 -61.9732 56.6887 57.2329 177.0608 -64.2773 -59.8813 59.9467 178.6086 -179.1872 58.838 -57.3329 -57.7202 -179.695 64.1341 59.063 -62.9119 -179.0827 -179.6298 -59.627 60.4461 -57.7847 62.2181 -177.7088 58.6161 178.6189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,6,7,8,12,10,11,5,9,13,4,3,2,1/E:(2,3,4)/CRV:10.3,12.4,13.1/rA:37OO1N4NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;;s4s10;s10;s1s2s4;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296738 0.000000 3.731708 5.073099 0.000000 2.253944 2.319840 5.977093 0.000000 2.400343 4.195562 1.521810 4.643412 0.000000 4.183918 5.092932 1.521877 6.291273 2.485235 0.000000 4.884540 6.500032 1.521985 7.126593 2.485118 2.485358 0.000000 4.224206 5.140279 1.521922 6.343593 2.485298 2.485212 2.485278 0.000000 1.421510 2.701668 2.477300 3.566891 1.515940 2.893920 3.822354 2.920816 0.000000 4.395911 3.558055 7.945518 2.440164 6.709898 8.337916 9.161186 7.957605 5.528840 0.000000 3.637281 2.904655 7.308835 1.444717 6.037567 7.517763 8.521085 7.574148 4.848325 1.527773 0.000000 5.849633 4.714593 9.391564 3.794463 8.189922 9.689373 10.646285 9.368786 6.949587 1.529059 2.521998 0.000000 1.371266 1.226621 4.846281 1.378906 3.673610 5.082225 6.129084 5.130645 2.371760 3.298509 2.490077 4.659829 0.000000 6.828119 5.712700 10.204886 4.960781 9.052292 10.631340 11.442976 9.995909 7.848736 2.520814 3.875747 1.520454 5.715369 0.000000 2.695268 4.646244 2.139687 4.791454 1.096712 3.431660 2.697657 2.705827 2.172050 6.683402 6.200804 8.202967 3.992059 8.936938 0.000000 2.670438 4.637563 2.137870 4.762313 1.096750 2.721985 2.677576 3.430131 2.169507 7.028055 6.173883 8.487432 3.972332 9.467890 1.773095 0.000000 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2.694068 4.105110 9.501621 8.443103 10.682442 6.067867 11.836386 4.262882 3.715480 1.802179 0.000000 4.210713 4.753631 2.156642 6.268688 2.740466 1.099970 3.448855 2.777817 2.743118 8.580625 7.452679 9.856564 4.987723 11.052417 3.747634 3.040296 1.802301 1.796331 0.000000 4.867089 4.201025 2.153843 5.978448 2.744411 3.442904 1.100462 2.659941 4.168542 7.299383 6.676021 8.330778 4.848006 9.223721 2.410972 3.087307 3.721307 3.714792 4.281676 0.000000 5.829274 5.369244 2.157834 7.305477 3.444093 2.673594 1.100668 2.758052 4.744489 8.904902 8.122075 9.968164 6.045024 10.941625 3.652980 3.639451 2.943815 2.469355 3.705153 1.800731 0.000000 5.053113 5.194978 2.160416 6.664316 2.649643 2.769477 1.100850 3.449752 4.143199 8.238782 7.641295 9.454188 5.522787 10.291168 2.875057 2.356176 2.505919 3.185103 3.745279 1.802626 1.802005 0.000000 3.735194 2.297926 2.162976 4.596279 2.604984 3.431900 2.899797 1.100618 3.068907 6.280124 5.198965 7.229619 3.335471 8.455481 2.385825 3.641713 4.278022 3.755519 3.640222 2.653639 3.375981 3.831113 0.000000 4.087260 3.328354 2.169920 5.434363 2.974355 2.599243 3.423478 1.099183 2.965324 7.504174 6.241885 8.527552 4.111688 9.843556 3.388864 3.910558 3.660710 2.769620 2.433059 3.726887 3.626521 4.281473 1.789768 0.000000 5.198151 4.098025 2.153270 6.374425 3.456020 2.891354 2.549188 1.100426 4.148569 8.090996 7.017762 9.010718 5.069618 10.212736 3.598572 4.250495 3.825455 2.655170 3.361421 2.712325 2.377823 3.613991 1.822574 1.794420 0.000000 2.040216 3.759331 3.182370 4.299659 2.213694 3.214439 4.473078 3.872533 1.100157 6.706780 5.702105 8.129704 3.304493 9.240963 3.045483 2.411659 3.379820 4.249940 2.643047 4.921106 5.258476 4.519081 4.062616 3.629111 4.888486 0.000000 2.108251 2.499040 2.698909 3.829055 2.210159 3.147221 4.150942 2.621188 1.104087 6.217359 4.968910 7.455651 2.583745 8.736912 2.738538 3.081595 3.829727 3.935973 2.592397 4.401036 4.817790 4.626221 2.665534 2.192301 3.691403 1.804665 0.000000 4.805280 4.829808 7.954505 2.755254 6.681147 9.098149 8.523018 7.901770 6.217475 1.109940 2.185385 2.177430 4.036926 2.788059 5.981852 7.102986 9.393133 9.984534 8.923706 7.955225 9.524570 8.705213 6.999544 8.092640 8.809204 6.805749 6.567398 0.000000 4.586605 4.106381 7.018641 2.770596 5.883091 8.330198 7.339702 6.955287 5.806862 1.107570 2.180267 2.187257 3.638404 2.811763 4.986582 6.336732 8.634859 9.138310 8.352534 6.626998 8.310775 7.558333 5.984363 7.356283 7.745027 6.579267 6.176030 1.781032 0.000000 3.956964 2.510720 6.118080 2.089825 5.297425 7.377065 6.763870 5.565545 4.922252 2.193666 1.103364 2.830907 2.551358 4.267266 4.545242 6.118814 7.972956 8.042425 7.238983 6.131552 7.578194 7.302640 4.548554 5.735395 6.339773 5.845648 4.832274 3.106920 2.529606 0.000000 4.267097 3.602467 7.216560 2.117485 6.222927 8.283343 8.073334 6.743550 5.455686 2.183880 1.107845 2.774705 3.139465 4.214921 5.664888 6.965428 8.842351 9.036875 7.941522 7.582191 8.930369 8.530635 5.846899 6.686796 7.630848 6.159635 5.370865 2.550105 3.097585 1.783109 0.000000 6.287751 5.018111 8.401881 4.172646 7.560670 9.768545 8.762394 7.891164 7.379248 2.181327 2.785432 1.108639 4.989955 2.181349 6.648880 8.251647 10.290779 10.414190 9.741238 7.942416 9.573931 9.229296 6.812257 8.201556 8.530738 8.274504 7.404126 3.093197 2.536590 2.607854 3.096993 0.000000 6.430487 5.604309 9.177710 4.145646 8.178288 10.409674 9.756892 8.714667 7.686080 2.180966 2.772959 1.108627 5.268060 2.180312 7.407363 8.836721 10.914731 11.141930 10.212694 9.063474 10.625716 10.173203 7.697850 8.844209 9.485343 8.435651 7.710920 2.532228 3.098967 3.152511 2.530508 1.775879 0.000000 2.360563 3.231758 5.973796 1.022929 4.629497 6.880114 6.854517 6.049573 3.815795 2.808597 2.169852 4.255486 2.042109 5.285762 4.256024 5.075707 7.178306 7.826204 6.546890 6.569744 7.850602 7.028261 5.367852 6.054544 7.087256 4.274937 4.205059 2.631624 3.100915 3.014232 2.585268 4.765950 4.461006 0.000000 8.183756 7.335888 10.605676 6.010763 9.609383 11.967236 10.870979 10.261900 9.434333 3.530238 4.747957 2.198061 7.067570 1.104270 8.682121 10.138786 12.370486 12.687380 11.951722 10.027894 11.745350 11.191776 9.195921 10.604902 10.925910 10.221044 9.610616 3.804566 3.823201 4.953792 4.891413 2.521262 2.525287 6.273373 0.000000 7.207184 6.542588 9.465282 5.261255 8.414879 10.844954 9.594950 9.320393 8.428491 2.835143 4.269922 2.200001 6.216827 1.105937 7.448521 8.825251 11.139628 11.599634 10.930412 8.748430 10.512509 9.803908 8.287780 9.782989 9.990196 9.202240 8.760600 3.149079 2.626690 4.491528 4.790209 2.551361 3.108383 5.493264 1.784860 0.000000 7.340207 7.008747 10.170177 5.245862 8.984363 11.435499 10.522438 10.035192 8.706783 2.841141 4.265136 2.199629 6.449131 1.105904 8.143709 9.386315 11.729239 12.266550 11.361107 9.789086 11.489700 10.709842 9.037522 10.334379 10.824820 9.355850 9.028140 2.606576 3.184379 4.831545 4.444162 3.108684 2.543806 5.237238 1.784291 1.786653 0.000000 1.5351489 0.2054249 0.1963317 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= 176 176 176 176 176 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 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 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 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 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 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= 8515 NPrTT= 41979 LenC2= 7396 LenP2D= 23590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.91D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -653.355087563674 -653.306693597299 0.048393966375 -653.586498270894 -0.279804673596 -653.499192441252 0.087305829643 -653.678343403790 -0.179150962539 -653.717536553708 -0.039193149918 -653.718058136568 -0.000521582860 -653.718159192208 -0.000101055640 -653.718171012443 -0.000011820234 -653.718119041982 0.000051970461 -653.718119098303 -0.000000056321 -653.718119279045 -0.000000180742 -653.718119297676 -0.000000018631 -653.718119311732 -0.000000014056 -653.718119312806 -0.000000001073 -653.718119312845 -0.000000000040 -653.718119312846 -0.000000000001 -653.718119313 17 6.512682188140e+02 -3.390144933863e+03 1.144176973519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154627404. IVT= 125760 IEndB= 125760 NGot= 2818572288 MDV= 2667214393 LenX= 2667214393 LenY= 2667179356 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.53023245e+00 6.31179792e-02 -9.40434733e-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 7 7 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 1 1 0.020200382 -0.016243107 -0.043902380 0.003750212 0.020594384 0.043132002 -0.000499114 0.001598614 0.003073887 0.030348493 -0.004288145 -0.002580062 -0.005673236 -0.004453825 -0.005505196 0.009232256 0.002029954 0.001737594 -0.003641370 0.000063614 0.001251605 0.008347972 0.002202945 0.001204521 -0.004764116 0.005487903 0.011737642 -0.006781617 -0.003008661 0.004176798 -0.003553013 0.006098822 0.001399756 0.001851849 0.002547909 -0.001638196 -0.047107936 -0.019342137 -0.022857372 -0.005339295 0.001614295 0.000567330 -0.000546928 0.003187960 -0.003188140 0.000836350 -0.004542958 0.000244196 -0.001011255 -0.004030223 0.001040534 0.004131623 -0.000186716 0.001857095 -0.002788642 -0.001187398 0.001710969 0.000808931 0.001250592 -0.004404975 0.003967329 0.001010557 0.000667988 0.001655059 -0.003856774 -0.001940274 -0.001894236 0.002974794 -0.002350047 -0.003189848 0.001227199 0.000883495 0.003514766 0.002754840 0.000699462 0.003745736 0.000123726 0.008897211 0.001694460 0.007572447 0.005342961 -0.000152972 0.000127293 -0.007434064 0.003563254 0.004329048 0.003495045 -0.000548663 -0.000387898 0.005541952 -0.005243207 -0.005454695 -0.000567559 0.000394381 -0.002347819 0.007466877 -0.003199946 -0.007183215 -0.001935906 0.003140352 -0.000705909 -0.004212625 -0.006891135 0.002120183 0.001143494 0.002384788 0.006345273 0.002267577 -0.000741664 0.001957129 -0.007023197 0.047107936 0.009718247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.739104320505 -653.739786354216 -0.000682033711 -653.739781613325 0.000004740891 -653.739788097981 -0.000006484656 -653.739959908144 -0.000171810163 -653.739959416629 0.000000491515 -653.739960292791 -0.000000876163 -653.739960355560 -0.000000062769 -653.739960395440 -0.000000039880 -653.739960396975 -0.000000001535 -653.739960397031 -0.000000000055 -653.739960397053 -0.000000000022 -653.739960397 12 6.504590742820e+02 -3.405785227706e+03 1.152522693148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154627404. IVT= 125760 IEndB= 125760 NGot= 2818572288 MDV= 2667214393 LenX= 2667214393 LenY= 2667179356 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.922798 -18.863925 -14.287301 -14.142380 -10.159722 -10.105839 -10.103172 -10.101851 -10.101751 -10.087604 -10.029807 -9.982909 -9.970706 -9.950085 -1.125228 -1.084827 -1.043855 -0.967228 -0.857762 -0.837945 -0.829038 -0.808702 -0.770885 -0.740320 -0.709045 -0.669189 -0.648492 -0.635874 -0.627134 -0.619999 -0.603494 -0.598713 -0.573185 -0.551951 -0.541365 -0.530576 -0.523231 -0.519782 -0.515785 -0.509742 -0.507314 -0.505842 -0.494230 -0.493430 -0.478940 -0.457903 -0.448042 -0.434280 -0.421072 -0.397828 -0.382761 -0.374732 -0.369234 -0.359877 -0.348789 -0.328343 -0.145554 -0.123596 -0.098316 -0.086055 -0.081710 -0.076460 -0.062570 -0.050419 -0.034791 -0.032849 -0.022863 -0.019642 -0.015018 -0.006428 0.002471 0.007442 0.013129 0.014684 0.033179 0.037251 0.043920 0.045430 0.050568 0.065374 0.073247 0.077192 0.080398 0.085024 0.089689 0.096272 0.101523 0.110765 0.114643 0.117148 0.127974 0.133737 0.144585 0.147326 0.149388 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2.452175 2.516259 2.222706 2.551990 2.703064 2.798466 2.814714 2.807488 3.020670 3.031041 3.012924 2.789604 2.820851 2.909801 2.985175 3.016686 2.786470 2.821047 2.927196 2.888548 2.766363 2.538387 2.600366 2.630944 2.597854 2.623794 2.618326 2.645785 2.613747 2.805264 2.742107 2.606710 2.649348 2.691222 2.686813 2.781182 2.775134 2.795534 2.884571 3.233979 3.173205 4.254688 5.152537 5.218503 57.394053 57.390686 57.400077 57.398033 57.413434 57.398255 57.384181 57.404945 57.389467 57.371986 80.069748 80.073819 105.844477 105.847326 6.504590742820D+02 PT10151.900S 2017-08-29T01:45:07.000+02:00 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 N N 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 H H -0.275481 -0.249962 -0.087546 -0.352368 -0.399908 -0.567939 -0.538376 -0.562840 -0.263020 -0.329426 -0.422687 -0.355303 0.244627 -0.689495 0.289618 0.289138 0.280543 0.265594 0.281089 0.272228 0.268341 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13242 0.85928 0.95203 0.89715 0.96856 1.16396 1.27595 0.20298 0.36539 0.46880 1.13248 0.85925 0.96685 0.85975 1.23965 1.06482 1.09061 0.40894 0.28643 0.40314 1.15948 0.83084 0.83209 0.76719 0.99342 0.99162 0.99534 0.17635 0.18327 0.17765 1.15911 0.83121 0.82434 0.69880 0.95208 1.01488 1.15682 0.07668 0.20076 0.43138 1.17441 0.81405 0.74158 0.63601 0.82535 0.87834 0.90316 0.11731 0.13395 0.12506 1.17430 0.81424 0.73817 0.71081 0.81166 0.89485 0.96602 0.09841 0.14987 0.20393 1.17431 0.81420 0.73949 0.70812 0.96624 0.87756 0.82328 0.19534 0.14514 0.11000 1.17430 0.81422 0.73846 0.72719 0.98716 0.88164 0.80204 0.21211 0.15041 0.09401 1.17437 0.81419 0.74254 0.64093 0.71039 0.95842 0.92983 0.05330 0.15925 0.12300 1.17431 0.81426 0.72639 0.61054 0.87767 0.90683 0.87175 0.08021 0.16070 0.12149 1.17433 0.81423 0.73312 0.64507 0.82907 0.87761 0.92390 0.08164 0.15707 0.13540 1.17430 0.81432 0.72419 0.61044 0.86594 0.89567 0.89202 0.08079 0.15355 0.12753 1.17453 0.81431 0.80128 0.14699 0.85922 0.81733 0.79165 0.05901 0.09649 0.15327 1.17425 0.81438 0.72445 0.68964 0.89830 0.92363 0.88251 0.18281 0.22556 0.16555 0.50765 0.18491 0.51182 0.21593 0.50743 0.22485 0.50660 0.22183 0.50939 0.21250 0.50640 0.21311 0.50690 0.22686 0.50762 0.22584 0.49788 0.16975 0.50921 0.23356 0.50851 0.23160 0.51303 0.21885 0.51084 0.24922 0.51206 0.29495 0.51206 0.27959 0.50932 0.24381 0.51186 0.24975 0.51316 0.28586 0.51299 0.28481 0.48666 0.17408 0.50998 0.25849 0.51032 0.27814 0.51008 0.27581 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 N N 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 H H -0.286525 -0.311928 -0.107247 -0.346064 -0.349217 -0.562273 -0.553678 -0.581543 -0.306209 -0.344147 -0.371440 -0.338738 0.285920 -0.681055 0.307446 0.272249 0.267712 0.271574 0.278112 0.280490 0.266249 0.266541 0.332367 0.257235 0.259890 0.268122 0.239932 0.192992 0.208355 0.246873 0.238388 0.200976 0.202206 0.339261 0.231530 0.211532 0.214112 1.00000 4.88606176e+00 -1.07126507e-01 -2.87096443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.4191 -0.2723 -0.7297 12.4435 -0.0717 -77.7462 -80.8334 4.5024 -1.4062 -2.6126 52.8121 -24.8624 -27.9496 4.5024 -1.4062 -2.6126 213.3068 0.4045 -12.1830 15.8672 15.6858 -5.1481 19.4928 0.5461 -4.1240 -2.3525 -4810.7360 -614.1911 -442.8668 215.8016 -189.8791 202.5381 63.5169 -190.5196 59.0595 -1031.4288 -1062.9601 -176.1160 8.4919 -55.6107 66.3367 0 -653.7399604 5.928E-9 2.323E-5 39.264473,-18.484593,-20.77988,3.3474413,-1.0454529,-1.9424135 C01 [X(C10H23N2O2)] 4.6840691 -0.0877166 -0.3890191 @ 0.000055159 -0.000054526 0.000026343 0.000004479 -0.000064501 -0.000029030 -0.000043684 0.000051919 -0.000002261 0.000025300 0.000012262 -0.000047149 -0.000023522 0.000026649 0.000044812 0.000010193 0.000002510 0.000007798 0.000006629 0.000010707 0.000013035 0.000026809 -0.000038339 0.000018522 -0.000017664 -0.000014947 -0.000050405 0.000048174 -0.000026997 -0.000011816 0.000007228 -0.000001117 0.000016194 -0.000017926 0.000028699 0.000021082 -0.000067872 0.000048627 0.000025649 -0.000009846 0.000009331 0.000009381 0.000006697 0.000006658 -0.000031860 0.000009935 0.000010801 -0.000004836 -0.000004381 -0.000001654 -0.000010020 -0.000002527 -0.000011484 -0.000000960 0.000010753 -0.000013023 -0.000021839 -0.000000065 0.000000404 0.000016479 -0.000009148 -0.000000230 0.000010738 0.000000798 0.000007580 0.000003760 0.000039874 -0.000029550 0.000034204 -0.000055676 -0.000005102 -0.000035127 0.000010438 0.000002611 -0.000026378 -0.000038889 0.000012544 -0.000026724 0.000025538 0.000013791 -0.000003210 0.000002096 0.000014874 -0.000000739 -0.000020027 0.000012282 0.000012893 -0.000006131 0.000000777 -0.000001014 0.000008488 -0.000010985 -0.000000144 -0.000001929 -0.000020004 0.000018362 0.000008875 -0.000007125 -0.000006202 0.000000129 -0.000001079 -0.000006967 0.000005290 -0.000003856 0.000013740 0.000001579 0.000013823 0.000016575 0.000004826 0.000017670 0.000007112 180.11919999999992 AuxInfo=1/0/N:14,6,7,8,12,10,11,5,9,13,4,3,2,1/E:(2,3,4)/CRV:10.3,12.4,13.1/rA:37OO1N4NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;;s4s10;s10;s1s2s4;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000115905 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H23N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 1 1 AuxInfo=1/0/N:14,6,7,8,12,10,11,5,9,13,4,3,2,1/E:(2,3,4)/CRV:10.3,12.4,13.1/rA:37OO1N4NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;;s4s10;s10;s1s2s4;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26795.inp" -scrdir="/scratch/" chk=000115905-Freq.chk nprocshared=12 mem=21GB #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 000115905 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 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 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 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| 0.000346 0.000071 0.086226 0.028432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.002242e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.0635033845 186 428 186 56 56 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 0 180.11919999999992 AuxInfo=1/0/N:14,6,7,8,12,10,11,5,9,13,4,3,2,1/E:(2,3,4)/CRV:10.3,12.4,13.1/rA:37OO1N4NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;;s4s10;s10;s1s2s4;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363638 0.000000 3.802218 3.695968 0.000000 2.287002 2.360303 5.502161 0.000000 2.463399 3.031355 1.547686 4.304089 0.000000 4.548368 4.886645 1.526396 6.541720 2.523920 0.000000 4.876667 4.583560 1.530408 6.354472 2.481449 2.492464 0.000000 4.111945 3.179429 1.538329 5.382298 2.546434 2.510230 2.490639 0.000000 1.469045 2.706583 2.609644 3.608471 1.549881 3.125512 3.907373 3.074336 0.000000 4.666905 4.179621 7.446356 2.513372 6.307753 8.689801 7.952299 7.253073 5.968933 0.000000 3.710592 2.965737 6.502553 1.480319 5.467057 7.671306 7.226622 6.140097 4.916596 1.543123 0.000000 6.096611 5.231760 8.643209 3.878406 7.636658 9.947326 9.081813 8.269786 7.333569 1.546764 2.555247 0.000000 1.440482 1.264352 4.186861 1.355093 3.092449 5.231474 5.133544 4.050933 2.432236 3.637497 2.495628 4.929737 0.000000 7.206885 6.539163 9.736365 5.081080 8.666429 11.071564 10.024363 9.495039 8.488373 2.568681 3.936667 1.543425 6.165363 0.000000 2.501408 2.517657 2.129866 3.800795 1.100941 3.442330 2.615270 2.750738 2.172877 5.508915 4.793496 6.779795 2.678684 7.759091 0.000000 2.985554 4.019709 2.139287 4.930578 1.103401 2.704952 2.661972 3.470969 2.207105 6.846203 6.172318 8.244712 3.870413 9.148198 1.796507 0.000000 4.852521 5.549619 2.156568 6.959608 2.767663 1.100983 2.687668 3.463832 3.514381 9.068526 8.174452 10.399697 5.720397 11.427508 3.721095 2.485711 0.000000 5.526980 5.550440 2.153141 7.408387 3.475783 1.100822 2.749878 2.694068 4.105110 9.501622 8.443103 10.682442 6.067868 11.836387 4.262883 3.715480 1.802180 0.000000 4.210713 4.753632 2.156642 6.268689 2.740467 1.099969 3.448854 2.777817 2.743118 8.580625 7.452680 9.856564 4.987724 11.052418 3.747634 3.040296 1.802301 1.796331 0.000000 4.867089 4.201025 2.153842 5.978448 2.744410 3.442904 1.100461 2.659941 4.168541 7.299383 6.676021 8.330777 4.848006 9.223721 2.410972 3.087307 3.721307 3.714792 4.281676 0.000000 5.829274 5.369244 2.157834 7.305477 3.444093 2.673594 1.100668 2.758052 4.744489 8.904902 8.122075 9.968164 6.045024 10.941625 3.652980 3.639451 2.943815 2.469355 3.705153 1.800731 0.000000 5.053113 5.194978 2.160416 6.664316 2.649643 2.769478 1.100850 3.449752 4.143199 8.238782 7.641295 9.454187 5.522787 10.291167 2.875057 2.356176 2.505919 3.185104 3.745279 1.802625 1.802005 0.000000 3.735193 2.297925 2.162975 4.596279 2.604983 3.431900 2.899796 1.100618 3.068906 6.280124 5.198965 7.229618 3.335471 8.455481 2.385825 3.641713 4.278022 3.755520 3.640222 2.653638 3.375981 3.831112 0.000000 4.087260 3.328354 2.169919 5.434363 2.974354 2.599242 3.423478 1.099183 2.965324 7.504174 6.241884 8.527551 4.111688 9.843556 3.388863 3.910557 3.660709 2.769620 2.433059 3.726886 3.626521 4.281472 1.789768 0.000000 5.198151 4.098025 2.153271 6.374425 3.456020 2.891355 2.549188 1.100427 4.148569 8.090997 7.017763 9.010718 5.069618 10.212736 3.598573 4.250495 3.825455 2.655170 3.361421 2.712326 2.377823 3.613991 1.822575 1.794420 0.000000 2.040215 3.759331 3.182370 4.299659 2.213694 3.214439 4.473078 3.872533 1.100157 6.706780 5.702105 8.129704 3.304493 9.240964 3.045483 2.411660 3.379820 4.249941 2.643047 4.921106 5.258477 4.519082 4.062616 3.629110 4.888486 0.000000 2.108251 2.499040 2.698909 3.829056 2.210159 3.147221 4.150941 2.621188 1.104088 6.217359 4.968910 7.455650 2.583745 8.736913 2.738538 3.081596 3.829727 3.935973 2.592398 4.401035 4.817790 4.626221 2.665533 2.192300 3.691403 1.804665 0.000000 4.805281 4.829809 7.954506 2.755253 6.681148 9.098150 8.523017 7.901770 6.217476 1.109940 2.185385 2.177429 4.036925 2.788058 5.981853 7.102986 9.393133 9.984535 8.923707 7.955225 9.524570 8.705213 6.999544 8.092640 8.809205 6.805749 6.567399 0.000000 4.586605 4.106381 7.018641 2.770595 5.883090 8.330198 7.339701 6.955287 5.806862 1.107571 2.180268 2.187257 3.638404 2.811764 4.986581 6.336731 8.634859 9.138310 8.352534 6.626997 8.310775 7.558333 5.984362 7.356282 7.745027 6.579268 6.176029 1.781032 0.000000 3.956964 2.510720 6.118080 2.089824 5.297424 7.377064 6.763869 5.565544 4.922252 2.193666 1.103364 2.830907 2.551357 4.267267 4.545242 6.118814 7.972955 8.042425 7.238983 6.131552 7.578194 7.302640 4.548554 5.735394 6.339773 5.845647 4.832274 3.106920 2.529606 0.000000 4.267097 3.602467 7.216560 2.117484 6.222927 8.283342 8.073333 6.743549 5.455686 2.183879 1.107845 2.774705 3.139464 4.214921 5.664888 6.965427 8.842350 9.036875 7.941522 7.582190 8.930368 8.530634 5.846898 6.686795 7.630848 6.159635 5.370865 2.550104 3.097585 1.783109 0.000000 6.287751 5.018111 8.401881 4.172645 7.560670 9.768545 8.762394 7.891165 7.379249 2.181326 2.785432 1.108638 4.989955 2.181348 6.648881 8.251647 10.290779 10.414191 9.741239 7.942417 9.573932 9.229296 6.812257 8.201556 8.530739 8.274505 7.404126 3.093196 2.536590 2.607855 3.096993 0.000000 6.430487 5.604308 9.177710 4.145645 8.178288 10.409674 9.756892 8.714667 7.686080 2.180965 2.772959 1.108627 5.268060 2.180313 7.407363 8.836721 10.914731 11.141930 10.212694 9.063474 10.625716 10.173203 7.697849 8.844209 9.485343 8.435651 7.710920 2.532227 3.098967 3.152511 2.530508 1.775879 0.000000 2.360563 3.231758 5.973796 1.022929 4.629497 6.880113 6.854516 6.049573 3.815795 2.808597 2.169852 4.255486 2.042108 5.285762 4.256023 5.075707 7.178305 7.826204 6.546890 6.569744 7.850602 7.028261 5.367851 6.054544 7.087256 4.274937 4.205058 2.631624 3.100915 3.014232 2.585268 4.765950 4.461006 0.000000 8.183756 7.335888 10.605676 6.010762 9.609383 11.967236 10.870979 10.261900 9.434333 3.530238 4.747957 2.198062 7.067570 1.104270 8.682121 10.138785 12.370486 12.687381 11.951722 10.027894 11.745350 11.191776 9.195921 10.604902 10.925910 10.221045 9.610616 3.804565 3.823201 4.953793 4.891413 2.521262 2.525287 6.273373 0.000000 7.207184 6.542589 9.465283 5.261255 8.414879 10.844954 9.594950 9.320394 8.428492 2.835143 4.269922 2.200001 6.216827 1.105937 7.448521 8.825252 11.139628 11.599635 10.930413 8.748431 10.512510 9.803908 8.287780 9.782989 9.990196 9.202240 8.760600 3.149079 2.626690 4.491529 4.790209 2.551362 3.108383 5.493265 1.784860 0.000000 7.340208 7.008748 10.170178 5.245862 8.984363 11.435499 10.522438 10.035193 8.706783 2.841141 4.265136 2.199629 6.449131 1.105904 8.143709 9.386315 11.729239 12.266550 11.361108 9.789086 11.489700 10.709842 9.037521 10.334379 10.824821 9.355850 9.028140 2.606576 3.184379 4.831546 4.444162 3.108683 2.543806 5.237239 1.784291 1.786653 0.000000 C10H23N2O2(1+) 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 0 180.11919999999992 AuxInfo=1/0/N:14,6,7,8,12,10,11,5,9,13,4,3,2,1/E:(2,3,4)/CRV:10.3,12.4,13.1/rA:37OO1N4NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;;s4s10;s10;s1s2s4;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5351491 0.2054249 0.1963317 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= 8515 NPrTT= 41979 LenC2= 7396 LenP2D= 23590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.91D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 177 177 177 177 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -653.399130026187 -653.355153761544 0.043976264643 -653.611467726913 -0.256313965369 -653.561232154047 0.050235572866 -653.702041385332 -0.140809231285 -653.739524572455 -0.037483187123 -653.739701389582 -0.000176817127 -653.739903688413 -0.000202298831 -653.739910870576 -0.000007182163 -653.740023724729 -0.000112854153 -653.740023782279 -0.000000057550 -653.740024026183 -0.000000243904 -653.740024041935 -0.000000015751 -653.740024057617 -0.000000015683 -653.740024058853 -0.000000001236 -653.740024058880 -0.000000000026 -653.740024058897 -0.000000000018 -653.740024059 17 6.504587729793e+02 -3.405784725514e+03 1.152522425091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154627720. IVT= 126076 IEndB= 126076 NGot= 2818572288 MDV= 2667214077 LenX= 2667214077 LenY= 2667179040 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= 17391 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= 2818571728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154512393. 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= 17391 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= 7.28D-15 1.00D-09 XBig12= 1.44D+02 6.59D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 2.35D+01 1.76D+00. 111 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 7.59D-02 2.63D-02. 111 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 1.46D-05 2.83D-04. 43 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 6.33D-10 4.28D-06. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 4.70D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 490 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.175 1.131 111.626 0.863 4.460 106.965 222.958 10.564 186.298 5.575 20.938 181.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1409.300S 2017-08-29T01:47:10.000+02:00 -18.92280 -18.86394 -14.28730 -14.14240 -10.15973 -10.10584 -10.10318 -10.10186 -10.10176 -10.08760 -10.02981 -9.98291 -9.97071 -9.95008 -1.12523 -1.08483 -1.04386 -0.96724 -0.85776 -0.83794 -0.82904 -0.80871 -0.77089 -0.74032 -0.70904 -0.66919 -0.64850 -0.63587 -0.62714 -0.62000 -0.60350 -0.59872 -0.57319 -0.55195 -0.54137 -0.53058 -0.52323 -0.51979 -0.51578 -0.50974 -0.50731 -0.50584 -0.49423 -0.49343 -0.47894 -0.45790 -0.44804 -0.43429 -0.42108 -0.39783 -0.38276 -0.37473 -0.36924 -0.35988 -0.34880 -0.32835 -0.14555 -0.12360 -0.09832 -0.08605 -0.08171 -0.07646 -0.06257 -0.05041 -0.03480 -0.03286 -0.02287 -0.01964 -0.01502 -0.00642 0.00247 0.00745 0.01312 0.01468 0.03318 0.03725 0.04392 0.04543 0.05056 0.06537 0.07325 0.07718 0.08040 0.08502 0.08969 0.09626 0.10152 0.11077 0.11463 0.11714 0.12796 0.13374 0.14458 0.14732 0.14937 0.15217 0.15664 0.16106 0.16966 0.18138 0.18884 0.19346 0.20048 0.20429 0.20914 0.21350 0.21864 0.23410 0.24300 0.25115 0.25728 0.26291 0.26968 0.29567 0.30394 0.31099 0.33199 0.35150 0.35419 0.37738 0.40736 0.41006 0.45460 0.48771 0.50320 0.52224 0.52846 0.55286 0.56920 0.61500 0.64382 0.65693 0.69560 0.70848 0.73271 0.74949 0.75626 0.77093 0.78176 0.79761 0.81397 0.83182 0.83988 0.87399 0.89180 0.89429 0.90223 0.90851 0.92645 0.95434 0.95838 0.97016 0.98746 0.99410 1.00980 1.02778 1.03228 1.04105 1.05657 1.06153 1.08507 1.10007 1.11272 1.13207 1.14585 1.18260 1.21830 1.30512 1.38373 1.38853 1.55414 1.60915 22.25995 22.30602 22.38499 22.40911 22.41367 22.42402 22.46296 22.50187 22.55939 22.58181 31.28319 31.37376 41.39667 41.42385 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 N N 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 H H -0.286503 -0.311887 -0.107319 -0.346014 -0.349120 -0.562268 -0.553623 -0.581485 -0.306289 -0.344119 -0.371551 -0.338848 0.285828 -0.680924 0.307431 0.272217 0.267727 0.271575 0.278110 0.280472 0.266237 0.266536 0.332362 0.257216 0.259873 0.268119 0.239957 0.193000 0.208356 0.246909 0.238411 0.201004 0.202231 0.339288 0.231505 0.211502 0.214084 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.286503 -0.311887 -0.107319 -0.006726 0.230527 0.255143 0.259622 0.267967 0.201786 0.057237 0.113769 0.064387 0.285828 -0.023832 1.00000 4.65120251e+00 4.28197239e-01 -5.31285783e-01 1.70174971e+02 1.13115313e+00 1.11626039e+02 8.63101917e-01 4.46015934e+00 1.06964593e+02 -10.6846 -0.0007 -0.0003 0.0004 5.5832 11.5475 23.7040 43.4136 50.3370 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 -1.9157 43.2909 50.2950 71.4231 76.1391 82.5201 103.7637 139.3210 183.2114 196.7511 206.0287 228.4453 228.8990 236.7880 255.7627 281.5088 304.9933 352.4306 360.9830 373.7698 409.8288 428.8736 454.7020 483.4599 550.5944 629.7575 640.9827 694.5253 724.0203 735.8655 781.5888 808.8116 861.6519 885.4952 904.3344 919.1708 939.7791 951.0341 985.3537 1021.0985 1039.9516 1053.0020 1063.8171 1072.9827 1086.2727 1116.3038 1116.8547 1133.6608 1156.5348 1191.2438 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