Gaussian 09 GINC-KIMIK2133 CBGUSER 000037023 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 301.6397999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,12,13,14,15,8,7,9,17,16,11,10,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s3s5s6;s2s4s8;s9;s9;s12;s13;s5;s1s14s15;s16;s16;s18;s19;s20s21;s7;s7;s8;s8;s12;s13;s5;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23481.inp" -scrdir="/scratch/" chk=000037023.chk nprocshared=8 mem=31GB #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 000037023 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 17 6 11 10 11 10 16 29 7 9 10 8 23 24 11 25 26 12 13 14 27 15 28 17 30 17 31 18 19 20 32 21 33 22 34 22 35 36 1.7209 1.4386 1.3671 1.2267 1.221 1.389 1.4151 1.0175 1.5235 1.517 1.5059 1.5126 1.0989 1.0948 1.4964 1.0925 1.0935 1.3967 1.3966 1.3948 1.0868 1.3948 1.086 1.3948 1.0871 1.3949 1.087 1.3851 1.385 1.3948 1.0865 1.3949 1.08 1.3948 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 10 16 2 2 2 7 7 9 6 6 6 8 8 23 7 7 7 11 11 25 6 6 12 3 3 5 2 2 4 9 9 14 9 9 15 12 12 17 13 13 17 5 5 18 1 1 14 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 16 29 29 7 9 10 9 10 10 8 23 24 23 24 24 11 25 26 25 26 26 12 13 13 5 6 6 4 8 8 14 27 27 15 28 28 17 30 30 17 31 31 18 19 19 14 15 15 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 110.812 127.4822 117.7869 114.7194 103.6385 112.0881 105.3701 114.0006 111.6818 109.6233 103.633 110.1138 115.0619 108.3901 112.7833 106.736 102.2825 111.402 112.0958 111.0293 109.1978 110.5571 120.1439 120.1166 119.7395 128.0863 120.7959 111.1175 124.6374 109.8107 125.5269 120.1294 120.8128 119.0575 120.1312 121.8451 118.0237 120.0045 119.1955 120.8 120.0001 119.2236 120.7763 119.3151 119.2703 121.4145 120.0088 119.9958 119.9954 119.297 121.2913 119.4117 119.2963 125.0568 115.6469 119.9937 120.0157 119.9905 119.9917 120.0818 119.9265 120.0067 119.9953 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 6 6 16 16 29 29 10 10 29 29 2 2 2 9 9 9 10 10 10 2 2 7 7 10 10 2 2 7 7 9 9 6 6 6 23 23 23 24 24 24 7 7 25 25 26 26 6 6 13 13 6 6 12 12 9 9 27 27 9 9 28 28 12 12 30 30 13 13 31 31 5 5 19 19 5 5 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 35 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 11 11 10 10 10 10 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 9 10 4 8 3 6 3 6 18 19 18 19 8 23 24 8 23 24 8 23 24 12 13 12 13 12 13 3 5 3 5 3 5 11 25 26 11 25 26 11 25 26 2 4 2 4 2 4 14 27 14 27 15 28 15 28 17 30 17 30 17 31 17 31 1 15 1 15 1 14 1 14 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 -20.2773 -143.6557 97.1725 -176.6625 1.6037 0.1864 -179.9976 178.8788 -1.3052 -179.9434 0.1162 1.3301 -178.6103 30.3828 -85.3731 153.9768 152.496 36.7401 -83.9099 -82.5703 161.6738 41.0237 -176.6402 3.3469 66.0216 -113.9913 -60.0007 119.9864 -119.369 60.7996 -7.5022 172.6664 119.8316 -59.9998 -28.9049 -147.5761 87.9412 88.0657 -30.6055 -155.0882 -153.979 87.3498 -37.1329 17.8102 -163.9427 136.7445 -45.0084 -101.1005 77.1467 -179.9999 -0.2108 0.013 179.8021 179.9999 0.1157 -0.013 -179.8971 -0.0045 179.9365 -179.7973 0.1437 0.0045 -179.9589 179.8931 -0.0704 179.9303 -0.004 -0.0098 -179.944 -179.9303 0.004 0.0326 179.9669 -179.9372 0.0647 0.0018 -179.9962 179.9403 -0.0135 0.0013 -179.9526 -0.0102 179.9982 179.9879 -0.0037 0.004 -179.989 179.9621 -0.0309 0.0155 -179.992 -179.9929 -0.0004 -0.0124 179.9951 179.9806 -0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69138 LenC2= 11751 LenP2D= 37569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.31D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00508 0.00578 0.00661 0.01127 0.01482 0.01494 0.01677 0.02030 0.02124 0.02140 0.02144 0.02152 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02182 0.02211 0.02219 0.02265 0.02364 0.02403 0.03366 0.03606 0.04636 0.05255 0.05604 0.05691 0.06375 0.06993 0.08576 0.08740 0.10165 0.10895 0.14403 0.15202 0.15637 0.15969 0.15999 0.16000 0.16000 0.16001 0.16002 0.16002 0.16013 0.18651 0.19112 0.21943 0.22002 0.22020 0.22690 0.23093 0.23361 0.23821 0.24395 0.24995 0.25178 0.25357 0.25654 0.26594 0.28541 0.30085 0.30585 0.31598 0.32828 0.33847 0.34271 0.34420 0.34534 0.35150 0.35160 0.35188 0.35207 0.35252 0.35261 0.35273 0.35308 0.35524 0.36702 0.38157 0.42200 0.42366 0.42419 0.42875 0.44542 0.44787 0.45651 0.46231 0.46342 0.46462 0.46484 0.46572 0.46791 0.47903 0.49060 0.55825 0.88427 0.94447 RFO step: Lambda=-5.06386635D-07. 1 2 3 0.00176616 0.00000141 0.00000000 0.00000056 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.44663 2.83326 2.71292 2.39779 2.33518 2.60445 2.69457 1.94151 2.94550 2.88951 2.95920 2.91386 2.08403 2.07965 2.88839 2.08044 2.09136 2.68084 2.67508 2.66663 2.06978 2.67056 2.06585 2.66176 2.06665 2.65895 2.06697 2.68483 2.68369 2.66240 2.07389 2.66768 2.06244 2.67367 2.06987 2.67127 2.07053 2.06931 1.91925 2.24775 1.99793 2.03748 1.82170 1.90310 1.89372 1.98678 1.92981 1.92402 1.80896 1.90616 1.92056 1.93427 1.98677 1.90434 1.82774 1.99786 1.95526 1.92079 1.88228 1.87694 2.08291 2.11401 2.08584 2.20402 2.09335 1.98537 2.10802 1.89634 2.27874 2.10308 2.09209 2.08791 2.10232 2.08827 2.09259 2.07447 2.10529 2.10342 2.07537 2.10504 2.10277 2.04338 2.14576 2.09404 2.07839 2.07952 2.12527 2.09662 2.09288 2.09369 2.07930 2.08769 2.11620 2.09876 2.08605 2.09838 2.11470 2.07649 2.09199 2.08295 2.09893 2.10130 -0.34367 -2.47277 1.71443 -3.08725 0.04215 -0.03124 3.07817 3.10253 -0.07124 3.12442 -0.02148 -0.00920 3.12808 0.50007 -1.56234 2.63085 2.57311 0.51070 -1.57930 -1.53312 2.68766 0.59766 -3.03424 0.13874 1.22301 -1.88719 -0.95704 2.21594 -2.78703 0.38450 -0.79901 2.37252 1.41325 -1.69841 -0.47519 -2.58011 1.56028 1.56763 -0.53729 -2.68009 -2.56124 1.61703 -0.52577 0.28070 -2.87469 2.43603 -0.71936 -1.80447 1.32333 -3.10617 0.05084 0.00455 -3.12163 3.10541 -0.03913 -0.00474 3.13390 -0.00078 -3.13878 3.12544 -0.01256 0.00116 3.14137 -3.13747 0.00274 3.14089 -0.00291 -0.00429 3.13510 -3.14108 0.00272 0.00189 -3.13750 3.13386 -0.00667 -0.00356 3.13909 -3.13396 0.00819 0.00320 -3.13783 0.00184 -3.14036 -3.14081 0.00017 -0.00116 3.14017 3.13986 -0.00200 0.00021 3.14114 -3.14077 0.00016 -0.00054 -3.14148 3.14131 0.00038 -0.00002 -0.00006 -0.00011 -0.00010 -0.00011 -0.00009 -0.00007 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00006 -0.00010 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00016 0.00007 0.00009 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00011 0.00003 0.00008 0.00001 0.00005 -0.00006 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00011 -0.00017 0.00006 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00005 -0.00004 0.00005 -0.00005 0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00004 0.00005 -0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00004 -0.00006 0.00005 -0.00005 -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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00010 0.00031 0.00033 -0.00016 -0.00008 0.00003 -0.00003 0.00001 -0.00032 0.00016 0.00006 0.00003 0.00008 0.00002 -0.00024 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00009 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00011 -0.00011 0.00006 0.00000 0.00007 0.00001 -0.00001 0.00001 0.00008 -0.00001 0.00002 -0.00015 -0.00019 -0.00002 0.00021 -0.00007 -0.00010 0.00010 -0.00004 0.00008 0.00004 0.00006 -0.00001 0.00025 -0.00004 0.00008 -0.00030 -0.00013 -0.00008 -0.00004 0.00010 0.00019 -0.00001 0.00008 -0.00006 -0.00002 -0.00017 0.00006 0.00003 -0.00009 -0.00001 0.00008 -0.00001 0.00000 0.00001 0.00005 0.00006 -0.00011 0.00001 -0.00004 0.00003 -0.00008 0.00000 0.00007 0.00018 -0.00026 0.00008 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0.00005 0.00002 -0.00010 -0.00002 0.00001 0.00036 -0.00012 -0.00016 -0.00004 -0.00009 -0.00001 0.00016 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00005 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00021 -0.00015 0.00015 -0.00001 0.00017 0.00000 -0.00017 0.00002 -0.00006 0.00004 -0.00007 -0.00003 -0.00017 0.00007 0.00009 0.00009 0.00001 0.00000 0.00011 -0.00016 -0.00001 0.00004 0.00012 -0.00013 0.00001 -0.00001 0.00000 0.00000 0.00016 0.00013 -0.00029 -0.00004 0.00000 0.00005 0.00000 -0.00002 0.00002 0.00007 -0.00003 -0.00004 0.00006 0.00001 -0.00007 0.00005 -0.00008 0.00003 0.00009 0.00001 -0.00010 -0.00002 -0.00002 0.00005 -0.00002 -0.00006 0.00008 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00054 0.00042 0.00048 0.00035 -0.00013 0.00028 -0.00015 0.00060 0.00017 -0.00010 0.00013 -0.00042 -0.00020 -0.00075 -0.00079 -0.00077 -0.00063 -0.00067 -0.00066 -0.00062 -0.00066 -0.00064 -0.00087 -0.00096 -0.00109 -0.00119 -0.00105 -0.00115 -0.00089 -0.00048 -0.00081 -0.00040 -0.00080 -0.00039 0.00074 0.00093 0.00079 0.00070 0.00089 0.00075 0.00094 0.00113 0.00099 -0.00030 -0.00084 -0.00039 -0.00092 -0.00043 -0.00097 -0.00010 -0.00007 0.00000 0.00002 0.00004 0.00012 -0.00006 0.00002 0.00006 -0.00002 0.00003 -0.00005 0.00006 0.00004 -0.00001 -0.00003 -0.00003 -0.00006 0.00005 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00017 0.00003 -0.00005 -0.00019 -0.00016 -0.00007 0.00007 0.00016 -0.00010 0.00001 0.00005 0.00015 0.00005 -0.00004 -0.00004 -0.00013 0.00021 0.00006 0.00011 -0.00004 -0.00019 -0.00004 -0.00010 0.00005 -0.00022 -0.00024 -0.00030 -0.00010 -0.00006 -0.00007 -0.00005 0.00002 0.00004 0.00004 -0.00010 -0.00002 -0.00002 0.00001 -0.00008 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00011 -0.00014 0.00005 -0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00005 -0.00002 0.00001 0.00005 -0.00033 0.00013 0.00021 0.00011 -0.00011 -0.00007 -0.00003 0.00001 0.00008 -0.00001 -0.00004 0.00008 0.00004 0.00016 -0.00022 -0.00013 -0.00009 0.00008 -0.00006 0.00018 0.00003 0.00020 -0.00019 -0.00001 -0.00018 0.00007 0.00003 0.00007 0.00012 -0.00021 -0.00005 0.00000 0.00005 0.00005 0.00004 -0.00009 0.00008 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00023 -0.00034 0.00011 0.00006 -0.00001 -0.00005 -0.00005 0.00004 0.00001 -0.00001 0.00022 -0.00021 -0.00001 0.00006 -0.00005 -0.00006 0.00008 -0.00002 0.00002 -0.00003 0.00001 0.00076 0.00079 0.00080 0.00111 -0.00083 0.00156 -0.00127 0.00192 -0.00091 0.00006 0.00037 -0.00031 0.00001 -0.00040 -0.00041 -0.00017 -0.00047 -0.00049 -0.00024 -0.00038 -0.00040 -0.00015 -0.00041 -0.00063 -0.00045 -0.00068 -0.00051 -0.00073 -0.00091 0.00172 -0.00082 0.00182 -0.00079 0.00185 -0.00003 0.00018 0.00015 -0.00007 0.00015 0.00011 -0.00021 0.00001 -0.00003 0.00055 -0.00165 0.00033 -0.00186 0.00044 -0.00176 -0.00022 -0.00015 0.00000 0.00007 0.00015 0.00022 -0.00008 -0.00001 0.00009 0.00003 0.00002 -0.00003 0.00007 0.00011 0.00000 0.00004 -0.00005 -0.00010 0.00001 -0.00005 -0.00003 0.00002 -0.00007 -0.00002 0.00033 0.00013 0.00003 -0.00017 -0.00028 -0.00018 0.00005 0.00014 -0.00018 -0.00010 0.00002 0.00011 0.00004 -0.00008 -0.00006 -0.00017 0.00027 0.00015 0.00018 0.00006 -0.00019 -0.00008 -0.00008 0.00003 3.44641 2.83302 2.71262 2.39769 2.33511 2.60438 2.69451 1.94153 2.94554 2.88955 2.95910 2.91384 2.08401 2.07966 2.88831 2.08042 2.09135 2.68084 2.67507 2.66666 2.06974 2.67060 2.06584 2.66178 2.06665 2.65893 2.06699 2.68472 2.68355 2.66244 2.07388 2.66772 2.06246 2.67365 2.06986 2.67132 2.07051 2.06933 1.91931 2.24741 1.99806 2.03768 1.82181 1.90299 1.89365 1.98676 1.92982 1.92410 1.80895 1.90612 1.92064 1.93431 1.98693 1.90413 1.82761 1.99777 1.95533 1.92073 1.88246 1.87697 2.08312 2.11382 2.08584 2.20384 2.09342 1.98540 2.10809 1.89646 2.27853 2.10303 2.09209 2.08796 2.10236 2.08831 2.09251 2.07454 2.10522 2.10342 2.07536 2.10506 2.10277 2.04361 2.14542 2.09415 2.07845 2.07951 2.12523 2.09656 2.09292 2.09370 2.07929 2.08791 2.11599 2.09875 2.08611 2.09833 2.11464 2.07657 2.09197 2.08298 2.09890 2.10131 -0.34290 -2.47198 1.71523 -3.08614 0.04131 -0.02968 3.07690 3.10445 -0.07215 3.12448 -0.02111 -0.00951 3.12809 0.49967 -1.56275 2.63068 2.57264 0.51021 -1.57954 -1.53350 2.68726 0.59751 -3.03464 0.13812 1.22256 -1.88787 -0.95755 2.21521 -2.78794 0.38622 -0.79983 2.37434 1.41247 -1.69656 -0.47522 -2.57993 1.56043 1.56756 -0.53715 -2.67997 -2.56144 1.61704 -0.52579 0.28125 -2.87633 2.43636 -0.72122 -1.80403 1.32157 -3.10638 0.05069 0.00455 -3.12156 3.10556 -0.03891 -0.00482 3.13389 -0.00069 -3.13875 3.12546 -0.01260 0.00123 3.14149 -3.13748 0.00278 3.14084 -0.00301 -0.00429 3.13505 -3.14110 0.00275 0.00182 -3.13752 3.13419 -0.00654 -0.00353 3.13892 -3.13424 0.00801 0.00325 -3.13769 0.00165 -3.14046 -3.14080 0.00028 -0.00113 3.14009 3.13980 -0.00217 0.00047 3.14129 -3.14060 0.00022 -0.00074 -3.14156 3.14123 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000035 0.007484 0.001766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.894768e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 17 6 11 10 11 10 16 29 7 9 10 8 23 24 11 25 26 12 13 14 27 15 28 17 30 17 31 18 19 20 32 21 33 22 34 22 35 36 1.8239 1.4993 1.4356 1.2689 1.2357 1.3782 1.4259 1.0274 1.5587 1.5291 1.5659 1.5419 1.1028 1.1005 1.5285 1.1009 1.1067 1.4186 1.4156 1.4111 1.0953 1.4132 1.0932 1.4085 1.0936 1.4071 1.0938 1.4208 1.4201 1.4089 1.0975 1.4117 1.0914 1.4148 1.0953 1.4136 1.0957 1.095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 10 10 16 2 2 2 7 7 9 6 6 6 8 8 23 7 7 7 11 11 25 6 6 12 3 3 5 2 2 4 9 9 14 9 9 15 12 12 17 13 13 17 5 5 18 1 1 14 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 16 29 29 7 9 10 9 10 10 8 23 24 23 24 24 11 25 26 25 26 26 12 13 13 5 6 6 4 8 8 14 27 27 15 28 28 17 30 30 17 31 31 18 19 19 14 15 15 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 109.9651 128.7865 114.4732 116.7389 104.3757 109.0396 108.5023 113.8343 110.5698 110.2383 103.6458 109.2149 110.0401 110.8255 113.8336 109.1108 104.7219 114.4688 112.028 110.0533 107.8465 107.5405 119.3422 121.1236 119.51 126.281 119.9402 113.7535 120.7809 108.6524 130.5622 120.4978 119.868 119.6283 120.4539 119.649 119.8968 118.8581 120.6244 120.5171 118.9101 120.61 120.4798 117.0771 122.943 119.9794 119.0831 119.1476 121.7693 120.1273 119.9131 119.9595 119.1351 119.6158 121.2491 120.2502 119.5217 120.2281 121.1632 118.9744 119.8624 119.3445 120.26 120.3956 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 11 11 11 6 6 16 16 29 29 10 10 29 29 2 2 2 9 9 9 10 10 10 2 2 7 7 10 10 2 2 7 7 9 9 6 6 6 23 23 23 24 24 24 7 7 25 25 26 26 6 6 13 13 6 6 12 12 9 9 27 27 9 9 28 28 12 12 30 30 13 13 31 31 5 5 19 19 5 5 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 11 11 10 10 10 10 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 9 10 4 8 3 6 3 6 18 19 18 19 8 23 24 8 23 24 8 23 24 12 13 12 13 12 13 3 5 3 5 3 5 11 25 26 11 25 26 11 25 26 2 4 2 4 2 4 14 27 14 27 15 28 15 28 17 30 17 30 17 31 17 31 1 15 1 15 1 14 1 14 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 -19.6907 -141.6791 98.2298 -176.8862 2.4148 -1.7899 176.3664 177.7619 -4.0819 179.016 -1.2308 -0.5272 179.226 28.6519 -89.5153 150.7367 147.4283 29.2611 -90.487 -87.8415 153.9913 34.2433 -173.849 7.9495 70.0733 -108.1283 -54.8343 126.9642 -159.6849 22.0303 -45.7798 135.9354 80.9734 -97.3114 -27.2264 -147.8295 89.3975 89.8185 -30.7846 -153.5576 -146.7481 92.6488 -30.1242 16.083 -164.7076 139.5741 -41.2165 -103.3885 75.821 -177.9703 2.9128 0.2606 -178.8563 177.9271 -2.2422 -0.2715 179.5592 -0.0446 -179.8388 179.0743 -0.7199 0.0664 179.9875 -179.7639 0.1572 179.9596 -0.1666 -0.246 179.6278 -179.9704 0.1559 0.1084 -179.7653 179.557 -0.3824 -0.2039 179.8568 -179.5629 0.4693 0.1833 -179.7844 0.1053 -179.9294 -179.9554 0.0099 -0.0666 179.9184 179.9005 -0.1144 0.012 179.9742 -179.9531 0.0092 -0.0312 -179.9933 179.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 301.6397999999998 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74381 1.22405 0.97436 1.00990 1.08829 0.92273 1.79672 1.78878 1.80347 0.22774 0.22801 0.22686 0.84761 0.75071 0.93729 0.83031 0.64645 0.94570 1.13229 0.85930 0.94357 0.90081 1.26892 1.04584 1.14477 0.45908 0.16867 0.30800 1.13243 0.85922 0.96980 0.84608 1.26698 1.08742 1.05702 0.38242 0.36195 0.24564 1.13250 0.85917 0.97944 0.83221 1.01039 1.18282 1.19842 0.35155 0.32355 0.30331 1.15910 0.83108 0.82202 0.75651 1.00735 1.09364 1.03306 0.17517 0.33699 0.22083 1.17431 0.81356 0.73699 0.60884 0.92610 0.89778 0.75544 0.07930 -0.00201 0.00057 1.17419 0.81414 0.72322 0.64214 0.92572 0.84374 0.93681 0.18535 0.04949 0.23602 1.17414 0.81418 0.72873 0.62709 0.94964 0.91599 0.86640 0.26626 0.14737 0.09057 1.17431 0.81382 0.75119 0.39595 0.82317 0.87003 0.92840 0.09308 -0.07513 -0.21900 1.17440 0.81391 0.78452 0.22409 0.90284 0.79386 0.83889 0.06810 0.13568 0.08648 1.17455 0.81393 0.80405 0.23186 0.73880 0.80423 0.93363 0.14163 0.08980 0.10952 1.17432 0.81399 0.75138 0.54170 0.82493 0.88378 0.93479 0.18711 0.07737 0.19703 1.17433 0.81399 0.74946 0.55371 0.81056 0.89391 0.93606 0.16336 0.12526 0.20299 1.17434 0.81403 0.75214 0.51829 0.81742 0.89781 0.91947 0.13328 0.11734 0.05744 1.17435 0.81402 0.75219 0.51326 0.82576 0.88164 0.92595 0.18351 0.01931 0.09266 1.17432 0.81402 0.77008 0.23729 0.82228 0.85307 0.93666 -0.08883 0.06503 -0.10595 1.17436 0.81397 0.75248 0.62504 0.82821 0.81626 0.95908 0.15252 0.01641 0.05325 1.17428 0.81409 0.74735 0.53320 0.92333 0.84093 0.89593 0.17238 0.19022 0.17430 1.17428 0.81406 0.75197 0.52872 0.90882 0.84510 0.90795 0.02649 0.21266 0.18069 1.17438 0.81413 0.75762 0.50122 0.90127 0.82370 0.89859 0.00063 0.20237 0.12968 1.17439 0.81406 0.75607 0.52760 0.91568 0.81090 0.89526 0.07546 0.14714 0.12990 1.17437 0.81414 0.75509 0.51385 0.92474 0.82437 0.88070 0.15651 0.17459 0.03389 0.51485 0.23601 0.51029 0.21277 0.51174 0.21971 0.50831 0.19692 0.51768 0.22324 0.51482 0.19301 0.49521 0.16450 0.51513 0.22654 0.51559 0.22488 0.51924 0.24496 0.51177 0.17939 0.51990 0.24548 0.52032 0.24499 0.52008 0.24505 -0.5160 -2.2149 -1.4442 2.6940 -127.7311 -146.7390 -131.9355 -8.9896 3.3674 -13.5388 7.7375 -11.2705 3.5330 -8.9896 3.3674 -13.5388 153.4282 56.6539 -1.0453 38.3102 26.3389 -4.1532 19.5173 -13.6354 -49.5773 -1.2155 -5951.9320 -4184.5857 -912.3144 -552.2258 -86.4066 -358.5969 -171.3590 19.4450 5.3836 -1674.7262 -1104.1360 -859.5660 -38.5570 94.1153 -86.7742 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 0 301.6397999999998 AuxInfo=1/0/N:22,20,21,18,19,12,13,14,15,8,7,9,17,16,11,10,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s3s5s6;s2s4s8;s9;s9;s12;s13;s5;s1s14s15;s16;s16;s18;s19;s20s21;s7;s7;s8;s8;s12;s13;s5;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.820381 0.000000 7.169610 3.649425 0.000000 8.871856 2.324594 5.378382 0.000000 7.457341 2.651682 2.362019 4.283987 0.000000 6.163180 1.499297 2.458769 3.571652 2.467858 0.000000 6.908029 2.416164 2.940368 3.636727 3.672684 1.558693 0.000000 8.207979 2.408485 3.780770 2.513891 3.917189 2.437449 1.541949 0.000000 4.634813 2.466103 3.196110 4.688252 3.336593 1.529062 2.587225 3.766593 0.000000 6.879222 2.488010 1.268858 4.346725 1.378218 1.565942 2.568435 3.216100 2.539053 0.000000 8.009297 1.435617 4.260482 1.235722 3.509872 2.403906 2.431397 1.528470 3.627927 3.283582 0.000000 4.106737 3.792793 3.156954 5.992885 4.034214 2.544894 3.241306 4.672814 1.418640 3.040636 4.857065 0.000000 4.108640 2.763508 4.531021 4.789266 4.130981 2.565064 3.596131 4.509894 1.415590 3.690840 3.981440 2.448433 0.000000 2.794281 4.918812 4.468229 7.120349 5.224727 3.848655 4.524894 5.959359 2.456772 4.377620 6.051053 1.411122 2.832127 0.000000 2.793962 4.174388 5.530758 6.138310 5.301404 3.863155 4.787704 5.833218 2.455390 4.855093 5.371674 2.830706 1.413202 2.459825 0.000000 8.385012 4.029836 3.023758 5.398247 1.425903 3.859033 4.971621 5.136704 4.617816 2.528789 4.769555 5.100064 5.392915 6.196755 6.442273 0.000000 1.823878 5.047582 5.483293 7.159596 5.742576 4.339410 5.143176 6.427958 2.810935 5.109688 6.241720 2.427733 2.428895 1.408544 1.407056 6.774825 0.000000 9.117970 4.631643 4.417815 5.677142 2.428173 4.850104 6.042020 5.995060 5.558046 3.753919 5.329586 6.203723 6.061425 7.202718 7.081213 1.420750 7.579025 0.000000 8.848155 5.112999 2.951612 6.526586 2.500482 4.601753 5.512515 5.830362 5.296948 3.063879 5.782006 5.436550 6.275374 6.504588 7.224698 1.420145 7.306721 2.460033 0.000000 10.184231 6.035862 5.420326 6.974041 3.728593 6.189286 7.336561 7.278196 6.858392 4.968794 6.678939 7.372517 7.383407 8.312213 8.323147 2.452109 8.733541 1.408880 2.837558 0.000000 9.944552 6.407615 4.314904 7.674433 3.770174 5.995711 6.908556 7.142303 6.648261 4.470237 7.040542 6.742867 7.557262 7.718430 8.443552 2.441674 8.499042 2.817385 1.411673 2.441357 0.000000 10.571546 6.809116 5.386615 7.881260 4.259184 6.681596 7.718515 7.787696 7.336477 5.265765 7.438366 7.613857 8.052785 8.548430 8.944571 2.834763 9.155348 2.448498 2.460951 1.414846 1.413577 0.000000 6.437127 2.903470 3.830399 4.034717 4.573358 2.185678 1.102819 2.191561 2.636009 3.476812 2.938020 3.225467 3.397094 4.287706 4.419622 5.924584 4.768951 6.958303 6.495582 8.286038 7.903215 8.708558 0.000000 7.206058 3.335442 2.485341 4.560440 3.904894 2.194596 1.100502 2.227127 3.093714 2.625364 3.365797 3.303754 4.322382 4.612571 5.393590 5.029284 5.489611 6.253701 5.283063 7.444114 6.653916 7.624105 1.794995 0.000000 8.737824 3.264225 4.772213 2.798524 5.012391 3.385901 2.235148 1.100921 4.542173 4.292821 2.168465 5.413048 5.153144 6.614718 6.404035 6.224161 7.021542 7.042410 6.900988 8.317871 8.198020 8.840299 2.450329 2.842036 0.000000 8.984635 3.006234 3.579735 2.939700 3.779826 2.952726 2.209627 1.106700 4.424304 3.188454 2.144252 5.210002 5.315164 6.575867 6.661330 4.781654 7.178856 5.656371 5.337665 6.829909 6.568002 7.234833 3.086578 2.459185 1.780789 0.000000 4.966572 4.184393 2.501159 6.289878 3.990864 2.740881 3.170589 4.634107 2.181693 2.822732 5.087668 1.095281 3.441291 2.172345 3.925894 4.919764 3.421494 6.175101 4.997300 7.259134 6.293471 7.317672 3.353830 2.869171 5.400171 4.981991 0.000000 4.969302 2.349333 4.999949 4.061636 4.166392 2.770423 3.781939 4.331305 2.174869 3.967136 3.480432 3.438404 1.093200 3.925314 2.175389 5.451008 3.422078 5.925788 6.516643 7.286122 7.769267 8.115554 3.632396 4.686106 4.919786 5.170214 4.343687 0.000000 7.402758 2.094259 3.218464 3.628728 1.027402 2.486419 3.781943 3.831772 3.312390 2.031805 3.036554 4.302203 3.783418 5.417132 5.014386 2.099289 5.694033 2.558594 3.395152 3.964300 4.540796 4.779316 4.571786 4.278633 4.871778 3.864886 4.491699 3.572286 0.000000 2.924000 5.909332 4.909364 8.110159 5.964934 4.725343 5.267902 6.763962 3.450638 5.064164 6.999151 2.181638 3.925717 1.093622 3.447894 6.806450 2.178172 7.876722 6.912476 8.890363 8.053851 8.976647 5.038435 5.162570 7.401716 7.308994 2.509750 5.018901 6.282683 0.000000 2.923446 4.791743 6.548468 6.539518 6.084309 4.746369 5.663147 6.566424 3.449090 5.782977 5.939168 3.924471 2.183506 3.448036 1.093796 7.199251 2.176579 7.681031 8.079130 8.910009 9.251982 9.636151 5.235197 6.360635 7.066066 7.444336 5.019640 2.515057 5.662123 4.346757 0.000000 9.016724 4.255376 4.915346 5.111962 2.636396 4.793421 6.035351 5.861642 5.477556 4.011356 4.944760 6.329569 5.753450 7.292449 6.797314 2.185878 7.481902 1.097457 3.453749 2.175696 3.914842 3.442278 6.873042 6.433273 6.857299 5.651715 6.469337 5.438440 2.315083 8.077271 7.275693 0.000000 8.525651 5.133850 2.237525 6.664333 2.746124 4.333302 5.054791 5.555041 4.994494 2.779707 5.769691 4.921821 6.142071 6.017586 7.056207 2.177122 6.983321 3.446147 1.091395 3.928909 2.186884 3.454194 6.014321 4.639842 6.593545 5.068535 4.305078 6.521736 3.758767 6.322817 7.999306 4.351315 0.000000 10.851952 6.681183 6.452741 7.428839 4.596469 7.011877 8.192177 8.033167 7.655493 5.904531 7.290420 8.257090 8.036482 9.147740 8.949404 3.441744 9.452223 2.169218 3.932868 1.095327 3.437535 2.182183 9.116021 8.383489 9.040594 7.609335 8.225603 7.836294 4.646822 9.765330 9.436667 2.496666 5.024198 0.000000 10.452589 7.275728 4.745863 8.574514 4.660162 6.710420 7.505456 7.817736 7.322601 5.150877 7.877256 7.240345 8.323526 8.173442 9.152152 3.431159 9.067825 3.913058 2.166073 3.435611 1.095679 2.177405 8.494370 7.107839 8.848356 7.191667 6.665072 8.627254 5.510030 8.378379 10.009388 5.010515 2.508741 4.345910 0.000000 11.491804 7.893645 6.401826 8.897659 5.354102 7.774123 8.794211 8.842312 8.406955 6.345642 8.498543 8.637591 9.108610 9.526803 9.958959 3.929794 10.137274 3.441111 3.451543 2.182281 2.182587 1.095033 9.791453 8.666129 9.883238 8.248148 8.316892 9.172571 5.854214 9.904303 10.630619 4.346955 4.358989 2.518095 2.513193 0.000000 0.3276921 0.1483298 0.1189861 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69138 LenC2= 11592 LenP2D= 36829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.36D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1394.97058798476 -1394.84969808554 0.120889899220 -1395.21909450961 -0.369396424077 -1395.31854383600 -0.099449326387 -1395.40527214237 -0.086728306368 -1395.41123643816 -0.005964295787 -1395.41179989067 -0.000563452510 -1395.41191945325 -0.000119562586 -1395.41193877470 -0.000019321449 -1395.41191413925 0.000024635451 -1395.41191377900 0.000000360252 -1395.41191467371 -0.000000894714 -1395.41191489162 -0.000000217904 -1395.41191494687 -0.000000055257 -1395.41191495137 -0.000000004496 -1395.41191495141 -0.000000000042 -1395.41191495149 -0.000000000073 -1395.41191495148 0.000000000006 -1395.41191495 18 1.391220932066e+03 -6.964955357424e+03 2.332971483275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 4160749568 MDV= 3619440899 LenX= 3619440899 LenY= 3619374922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03022963e-01 -8.71411794e-01 -5.68178790e-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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024308525 -0.038070780 0.003462532 -0.003974136 -0.020285105 0.041836456 0.028131043 0.015705589 -0.046751268 0.003766364 0.013015442 0.031846109 0.005414705 0.000637043 -0.003736003 -0.019325384 -0.014359415 -0.019761587 -0.014888813 0.001552346 -0.021235154 -0.005602954 0.001989641 -0.011298979 0.003976366 0.016701005 0.008422621 -0.003362672 -0.025493459 0.038061442 0.001823707 0.029316699 -0.012115472 0.001383306 0.000349192 -0.007572742 -0.002137815 0.000457292 0.008772801 0.000814548 -0.004306172 -0.012235330 -0.004715366 -0.002897189 0.009912952 -0.026632449 0.016896326 -0.008364176 0.014783085 0.023842063 -0.000790572 0.002237280 -0.011188795 0.016715250 0.024266533 0.004650775 -0.024250562 0.001558190 -0.005776475 0.008072043 0.004867659 -0.001099686 -0.001875903 0.015824688 -0.006036910 -0.000918994 -0.004093863 -0.004333819 0.002081367 0.004766095 -0.005201213 -0.001280820 0.001705963 0.007687705 0.001006529 0.004861398 0.003952651 -0.002775124 0.003261035 0.001650758 -0.005077080 0.002620651 0.006095277 0.001988242 -0.006683561 0.001760337 0.002482659 -0.001565620 -0.004276447 -0.003065402 -0.003088609 -0.002875948 0.003860921 -0.005449203 -0.000581218 0.004870745 -0.010860725 0.004951673 -0.000559252 0.001512657 -0.003592324 0.004889739 0.003059518 0.001798263 -0.004942643 0.006054900 -0.002635120 0.000324656 0.046751268 0.013272932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1395.44327405717 -1395.44334785402 -0.000073796849 -1395.44346236278 -0.000114508765 -1395.44345402885 0.000008333933 -1395.44346391789 -0.000009889044 -1395.44346389008 0.000000027808 -1395.44346410252 -0.000000212433 -1395.44346411011 -0.000000007593 -1395.44346411049 -0.000000000382 -1395.44346411069 -0.000000000194 -1395.44346411070 -0.000000000016 -1395.44346411 11 1.389596806646e+03 -6.869393627656e+03 2.286313621881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 4160749568 MDV= 3619440899 LenX= 3619440899 LenY= 3619374922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708029 -18.830018 -18.786032 -18.762509 -14.060004 -10.052555 -10.026961 -10.007824 -9.976405 -9.965986 -9.942328 -9.942160 -9.933156 -9.930442 -9.930343 -9.927860 -9.927079 -9.919984 -9.917823 -9.914771 -9.912591 -9.910266 -9.187044 -7.012793 -6.999112 -6.998715 -1.029372 -0.977815 -0.962887 -0.882264 -0.819746 -0.783525 -0.778169 -0.755468 -0.722476 -0.700142 -0.691776 -0.686230 -0.655655 -0.608483 -0.583639 -0.577140 -0.568271 -0.547808 -0.537670 -0.518112 -0.508013 -0.490782 -0.483676 -0.450383 -0.445471 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97460 1.01039 1.08812 0.92810 1.79349 1.79074 1.80329 0.22831 0.22846 0.22727 0.80244 0.76821 0.93016 0.79845 0.74320 0.96988 1.13244 0.85921 0.94734 0.93825 1.25966 1.04698 1.09324 0.47934 0.23965 0.31112 1.13251 0.85917 0.97056 0.87132 1.27308 1.06952 1.03722 0.42635 0.39431 0.22280 1.13255 0.85911 0.98351 0.84077 1.00650 1.23152 1.13476 0.35218 0.36929 0.25909 1.15913 0.83109 0.82399 0.74912 0.99687 1.12023 1.00807 0.15472 0.42699 0.16847 1.17449 0.81361 0.73420 0.65565 0.90575 0.89740 0.70334 0.07550 0.01078 -0.00429 1.17426 0.81418 0.72449 0.65787 0.93083 0.81608 0.92734 0.20198 0.04396 0.20463 1.17422 0.81422 0.72681 0.65027 0.93678 0.91810 0.84132 0.23125 0.16371 0.07921 1.17437 0.81386 0.75182 0.42155 0.82761 0.84803 0.91921 0.03987 -0.02118 -0.17698 1.17450 0.81396 0.78164 0.29907 0.87224 0.76579 0.85104 0.09409 0.15123 0.05751 1.17472 0.81392 0.80692 0.27188 0.71398 0.77864 0.91892 0.15676 0.10360 0.08212 1.17437 0.81401 0.75223 0.56198 0.84397 0.84702 0.92678 0.15788 0.09725 0.17874 1.17438 0.81402 0.75116 0.56677 0.82530 0.85778 0.93049 0.12093 0.14773 0.19834 1.17438 0.81407 0.75266 0.53105 0.83413 0.86626 0.91679 0.09724 0.14499 0.08903 1.17438 0.81407 0.75303 0.52608 0.84972 0.85166 0.91522 0.16664 0.07470 0.07150 1.17439 0.81412 0.76649 0.30010 0.80398 0.81020 0.95739 -0.07807 0.16255 -0.20390 1.17452 0.81398 0.75140 0.65145 0.79762 0.78512 0.94684 0.10996 0.07482 0.00727 1.17435 0.81411 0.74829 0.55495 0.90623 0.80632 0.91323 0.14507 0.24406 0.14374 1.17435 0.81409 0.75237 0.54942 0.90742 0.78339 0.93393 0.06409 0.20819 0.15976 1.17442 0.81416 0.75729 0.51522 0.89413 0.77335 0.93562 0.03628 0.20486 0.08980 1.17442 0.81412 0.75619 0.53487 0.89614 0.77039 0.93514 0.03262 0.21808 0.08353 1.17441 0.81418 0.75482 0.53083 0.91617 0.78398 0.90552 0.16175 0.23265 -0.02375 0.51170 0.23604 0.50696 0.20927 0.50680 0.22123 0.50402 0.22433 0.50995 0.21164 0.51107 0.20694 0.48330 0.15626 0.51110 0.23095 0.51113 0.23091 0.51473 0.25344 0.50693 0.19113 0.51552 0.25418 0.51543 0.25562 0.51536 0.25300 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 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.052964 -0.307203 -0.256827 -0.169281 -0.438673 0.033570 -0.495623 -0.535890 0.401848 0.138921 0.178535 -0.354228 -0.386904 -0.220587 -0.197003 0.492750 -0.112977 -0.450362 -0.347013 -0.195111 -0.215498 -0.250547 0.252266 0.283762 0.271976 0.271648 0.278411 0.281983 0.360442 0.257955 0.257963 0.231831 0.301936 0.230305 0.228947 0.231644 0.00000 3.79894621e-01 3.26230052e-01 -3.44395961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9656 0.8292 -0.8754 1.5447 -129.7158 -141.8208 -134.7667 -11.5170 3.7504 -10.1737 5.7186 -6.3863 0.6677 -11.5170 3.7504 -10.1737 224.6474 125.7428 12.7608 49.1290 37.4810 23.6918 43.1405 -10.1661 -44.2228 9.8613 -7515.4913 -3437.1099 -1121.4048 -923.7354 -208.9486 -628.2868 -367.1451 -116.1606 -257.9848 -1914.7443 -1319.1019 -814.5265 -85.1160 -33.0940 -157.8542 0 -1395.4434641 8.433E-9 5.918E-5 4.251652,-4.7480802,0.4964281,-8.5626176,2.7883166,-7.5638774 C01 [X(C17H14Cl1N1O3)] 0.3798946 0.3262301 -0.344396 @ 0.000010948 0.000012072 0.000000364 0.000062048 0.000081036 -0.000045436 -0.000002194 -0.000121277 0.000109837 0.000095143 -0.000042310 -0.000118591 -0.000005414 -0.000073066 -0.000078525 0.000003707 -0.000065787 0.000069962 0.000001935 0.000037410 0.000036882 0.000128064 -0.000003222 0.000052822 -0.000025353 0.000018849 -0.000001114 0.000130691 0.000270968 -0.000055928 -0.000309446 -0.000089848 0.000067432 0.000007970 0.000004741 -0.000034479 0.000043175 0.000020262 -0.000024101 -0.000010941 -0.000020225 0.000011305 -0.000026926 -0.000042559 0.000003466 0.000077078 -0.000049270 0.000029751 0.000006573 0.000018380 0.000006521 -0.000050687 -0.000001071 -0.000050055 -0.000140145 0.000055845 0.000102405 0.000025774 0.000008371 -0.000003797 0.000004240 0.000016593 -0.000063619 -0.000015382 -0.000001107 0.000031869 0.000016740 -0.000008863 -0.000020884 -0.000008169 -0.000008517 -0.000007940 -0.000005390 -0.000015373 0.000024232 -0.000008727 0.000020640 -0.000025692 -0.000005035 0.000003826 0.000014163 -0.000007581 -0.000008789 0.000000139 -0.000023508 -0.000014562 0.000014955 0.000005810 0.000005535 -0.000002662 -0.000004244 -0.000003924 -0.000005396 0.000003211 -0.000002404 -0.000004115 0.000013366 0.000002253 -0.000036821 0.000007290 -0.000000820 -0.000010543 0.000002874 0.000000389 0.000011483 0.000002506 -0.000004174 0.000002109 301.6397999999998 AuxInfo=1/0/N:22,20,21,18,19,12,13,14,15,8,7,9,17,16,11,10,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s3s5s6;s2s4s8;s9;s9;s12;s13;s5;s1s14s15;s16;s16;s18;s19;s20s21;s7;s7;s8;s8;s12;s13;s5;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000037023 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.6397999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,12,13,14,15,8,7,9,17,16,11,10,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s3s5s6;s2s4s8;s9;s9;s12;s13;s5;s1s14s15;s16;s16;s18;s19;s20s21;s7;s7;s8;s8;s12;s13;s5;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24713.inp" -scrdir="/scratch/" chk=000037023-Freq.chk nprocshared=8 mem=31GB #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 000037023 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000304 0.000069 0.054060 0.017958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.327780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1798.0396858856 256 596 256 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6397999999998 AuxInfo=1/0/N:22,20,21,18,19,12,13,14,15,8,7,9,17,16,11,10,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s3s5s6;s2s4s8;s9;s9;s12;s13;s5;s1s14s15;s16;s16;s18;s19;s20s21;s7;s7;s8;s8;s12;s13;s5;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.820382 0.000000 7.169610 3.649426 0.000000 8.871857 2.324594 5.378383 0.000000 7.457341 2.651683 2.362019 4.283988 0.000000 6.163180 1.499297 2.458769 3.571651 2.467858 0.000000 6.908029 2.416164 2.940368 3.636727 3.672684 1.558693 0.000000 8.207979 2.408485 3.780770 2.513892 3.917190 2.437449 1.541948 0.000000 4.634812 2.466103 3.196110 4.688252 3.336593 1.529063 2.587225 3.766594 0.000000 6.879222 2.488010 1.268858 4.346725 1.378218 1.565943 2.568436 3.216100 2.539054 0.000000 8.009297 1.435617 4.260482 1.235722 3.509872 2.403906 2.431396 1.528470 3.627927 3.283582 0.000000 4.106736 3.792793 3.156954 5.992885 4.034214 2.544894 3.241306 4.672814 1.418640 3.040636 4.857064 0.000000 4.108641 2.763508 4.531020 4.789266 4.130981 2.565063 3.596131 4.509894 1.415589 3.690840 3.981440 2.448433 0.000000 2.794280 4.918813 4.468228 7.120349 5.224727 3.848655 4.524894 5.959359 2.456772 4.377621 6.051052 1.411122 2.832127 0.000000 2.793962 4.174389 5.530758 6.138310 5.301404 3.863155 4.787705 5.833219 2.455390 4.855094 5.371674 2.830705 1.413203 2.459826 0.000000 8.385011 4.029836 3.023758 5.398247 1.425903 3.859033 4.971622 5.136704 4.617816 2.528789 4.769555 5.100065 5.392914 6.196756 6.442273 0.000000 1.823879 5.047582 5.483292 7.159596 5.742576 4.339410 5.143175 6.427958 2.810934 5.109688 6.241719 2.427732 2.428895 1.408544 1.407055 6.774825 0.000000 9.117970 4.631644 4.417816 5.677142 2.428173 4.850104 6.042021 5.995060 5.558046 3.753919 5.329586 6.203723 6.061425 7.202719 7.081214 1.420750 7.579025 0.000000 8.848155 5.113000 2.951613 6.526586 2.500482 4.601754 5.512515 5.830362 5.296948 3.063879 5.782007 5.436550 6.275374 6.504588 7.224699 1.420146 7.306720 2.460033 0.000000 10.184231 6.035862 5.420326 6.974041 3.728593 6.189286 7.336562 7.278196 6.858392 4.968794 6.678939 7.372517 7.383407 8.312214 8.323148 2.452110 8.733541 1.408880 2.837558 0.000000 9.944552 6.407616 4.314905 7.674434 3.770174 5.995712 6.908557 7.142304 6.648262 4.470237 7.040543 6.742867 7.557262 7.718431 8.443552 2.441675 8.499042 2.817386 1.411673 2.441357 0.000000 10.571546 6.809117 5.386615 7.881260 4.259184 6.681596 7.718515 7.787696 7.336477 5.265764 7.438366 7.613857 8.052784 8.548431 8.944571 2.834763 9.155348 2.448498 2.460951 1.414847 1.413577 0.000000 6.437126 2.903470 3.830398 4.034718 4.573358 2.185678 1.102819 2.191562 2.636009 3.476812 2.938019 3.225466 3.397094 4.287705 4.419622 5.924584 4.768950 6.958304 6.495582 8.286039 7.903215 8.708558 0.000000 7.206057 3.335442 2.485340 4.560441 3.904894 2.194596 1.100502 2.227127 3.093715 2.625364 3.365796 3.303754 4.322382 4.612570 5.393590 5.029284 5.489610 6.253701 5.283063 7.444114 6.653916 7.624105 1.794995 0.000000 8.737824 3.264225 4.772213 2.798525 5.012391 3.385901 2.235147 1.100921 4.542173 4.292821 2.168465 5.413047 5.153143 6.614718 6.404035 6.224161 7.021541 7.042410 6.900989 8.317872 8.198021 8.840299 2.450330 2.842036 0.000000 8.984636 3.006235 3.579735 2.939701 3.779827 2.952726 2.209627 1.106700 4.424305 3.188454 2.144253 5.210002 5.315164 6.575868 6.661331 4.781655 7.178856 5.656372 5.337666 6.829910 6.568003 7.234834 3.086579 2.459185 1.780788 0.000000 4.966571 4.184394 2.501159 6.289879 3.990864 2.740881 3.170590 4.634107 2.181694 2.822732 5.087667 1.095281 3.441290 2.172344 3.925894 4.919764 3.421493 6.175102 4.997300 7.259134 6.293472 7.317672 3.353830 2.869171 5.400170 4.981992 0.000000 4.969303 2.349333 4.999949 4.061636 4.166392 2.770422 3.781939 4.331305 2.174869 3.967136 3.480431 3.438404 1.093200 3.925315 2.175390 5.451008 3.422078 5.925788 6.516644 7.286122 7.769267 8.115554 3.632396 4.686105 4.919786 5.170214 4.343687 0.000000 7.402758 2.094259 3.218463 3.628728 1.027402 2.486419 3.781943 3.831772 3.312390 2.031805 3.036554 4.302203 3.783418 5.417132 5.014386 2.099289 5.694032 2.558594 3.395152 3.964300 4.540797 4.779316 4.571785 4.278633 4.871778 3.864887 4.491698 3.572286 0.000000 2.924000 5.909333 4.909364 8.110159 5.964934 4.725343 5.267903 6.763962 3.450638 5.064164 6.999151 2.181639 3.925717 1.093622 3.447894 6.806450 2.178173 7.876723 6.912476 8.890363 8.053851 8.976647 5.038435 5.162570 7.401716 7.308995 2.509750 5.018902 6.282683 0.000000 2.923447 4.791742 6.548467 6.539518 6.084308 4.746368 5.663147 6.566424 3.449089 5.782977 5.939168 3.924470 2.183507 3.448036 1.093795 7.199250 2.176579 7.681031 8.079130 8.910009 9.251982 9.636151 5.235196 6.360635 7.066066 7.444336 5.019639 2.515057 5.662123 4.346757 0.000000 9.016724 4.255376 4.915347 5.111962 2.636397 4.793421 6.035351 5.861642 5.477556 4.011356 4.944761 6.329569 5.753450 7.292450 6.797315 2.185877 7.481902 1.097457 3.453749 2.175695 3.914842 3.442277 6.873042 6.433273 6.857300 5.651715 6.469337 5.438440 2.315084 8.077271 7.275693 0.000000 8.525650 5.133851 2.237526 6.664334 2.746123 4.333302 5.054791 5.555041 4.994494 2.779707 5.769691 4.921821 6.142070 6.017586 7.056206 2.177122 6.983321 3.446147 1.091395 3.928909 2.186884 3.454194 6.014321 4.639842 6.593545 5.068535 4.305078 6.521735 3.758766 6.322816 7.999305 4.351315 0.000000 10.851951 6.681183 6.452741 7.428838 4.596468 7.011877 8.192177 8.033167 7.655493 5.904530 7.290419 8.257089 8.036481 9.147740 8.949404 3.441743 9.452222 2.169217 3.932868 1.095326 3.437534 2.182183 9.116020 8.383488 9.040594 7.609335 8.225603 7.836293 4.646822 9.765329 9.436666 2.496665 5.024197 0.000000 10.452588 7.275729 4.745863 8.574514 4.660162 6.710420 7.505456 7.817736 7.322601 5.150877 7.877256 7.240345 8.323525 8.173442 9.152151 3.431159 9.067824 3.913059 2.166072 3.435611 1.095678 2.177405 8.494370 7.107838 8.848356 7.191667 6.665072 8.627253 5.510030 8.378378 10.009387 5.010515 2.508741 4.345910 0.000000 11.491804 7.893645 6.401826 8.897659 5.354102 7.774123 8.794212 8.842312 8.406955 6.345642 8.498543 8.637591 9.108609 9.526803 9.958958 3.929794 10.137274 3.441111 3.451542 2.182281 2.182586 1.095033 9.791453 8.666129 9.883238 8.248149 8.316892 9.172571 5.854214 9.904303 10.630619 4.346954 4.358989 2.518095 2.513194 0.000000 C17H14ClNO3 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 0 301.6397999999998 AuxInfo=1/0/N:22,20,21,18,19,12,13,14,15,8,7,9,17,16,11,10,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36ClOO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s3s5s6;s2s4s8;s9;s9;s12;s13;s5;s1s14s15;s16;s16;s18;s19;s20s21;s7;s7;s8;s8;s12;s13;s5;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3276920 0.1483298 0.1189861 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= 13530 NPrTT= 69138 LenC2= 11592 LenP2D= 36829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.36D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1395.02034207888 -1394.78761928881 0.232722790072 -1395.25501846898 -0.467399180178 -1395.29537712096 -0.040358651974 -1395.42218734592 -0.126810224961 -1395.44166248062 -0.019475134698 -1395.44313702491 -0.001474544295 -1395.44333422327 -0.000197198354 -1395.44338957883 -0.000055355567 -1395.44343713938 -0.000047560549 -1395.44343635542 0.000000783961 -1395.44343784419 -0.000001488767 -1395.44343802127 -0.000000177085 -1395.44343812401 -0.000000102739 -1395.44343812928 -0.000000005267 -1395.44343812955 -0.000000000266 -1395.44343812959 -0.000000000048 -1395.44343812966 -0.000000000064 -1395.44343813 18 1.389596915827e+03 -6.869393802505e+03 2.286313762662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796258. IVT= 219234 IEndB= 219234 NGot= 4160749568 MDV= 3619440479 LenX= 3619440479 LenY= 3619374502 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587853. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.24D+02 1.05D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.24D+02 1.87D+00. 108 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.08D-01 1.14D-01. 108 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 5.46D-04 2.45D-03. 92 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.28D-07 3.18D-05. 12 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.85D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 4.26D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.956 0.693 187.923 5.864 -14.313 183.065 404.139 -4.570 316.698 17.611 -56.502 417.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2521.100S Thu May 4 17:13:06 2017 -100.70803 -18.83003 -18.78603 -18.76251 -14.06001 -10.05255 -10.02696 -10.00782 -9.97640 -9.96598 -9.94233 -9.94216 -9.93314 -9.93044 -9.93034 -9.92786 -9.92707 -9.91998 -9.91782 -9.91477 -9.91259 -9.91027 -9.18704 -7.01279 -6.99911 -6.99871 -1.02937 -0.97781 -0.96289 -0.88226 -0.81974 -0.78353 -0.77817 -0.75546 -0.72247 -0.70014 -0.69178 -0.68623 -0.65565 -0.60848 -0.58364 -0.57714 -0.56827 -0.54781 -0.53767 -0.51811 -0.50801 -0.49077 -0.48367 -0.45038 -0.44547 -0.43033 -0.42958 -0.42250 -0.40999 -0.40591 -0.40361 -0.39664 -0.39595 -0.39008 -0.38437 -0.37778 -0.37516 -0.36999 -0.35532 -0.34292 -0.33854 -0.33089 -0.32771 -0.32587 -0.32313 -0.31319 -0.29522 -0.29316 -0.28339 -0.27362 -0.25080 -0.24823 -0.23620 -0.23514 -0.22034 -0.21031 -0.07553 -0.06974 -0.06076 -0.05422 -0.04718 -0.01946 -0.01765 0.02525 0.05910 0.07076 0.07665 0.08521 0.08692 0.09348 0.09747 0.10133 0.11001 0.11553 0.12562 0.13168 0.13600 0.14260 0.14498 0.15395 0.15709 0.16315 0.17329 0.17789 0.18054 0.18323 0.19775 0.20464 0.21435 0.21962 0.22964 0.23494 0.24225 0.24938 0.25322 0.26295 0.26587 0.26984 0.27471 0.28266 0.28360 0.28639 0.29411 0.29644 0.29789 0.32443 0.32792 0.32948 0.33649 0.34210 0.34285 0.34562 0.35083 0.35501 0.36746 0.36983 0.37442 0.37832 0.38381 0.38614 0.38706 0.39614 0.39743 0.39966 0.40363 0.41453 0.42292 0.42763 0.43978 0.44167 0.44645 0.45202 0.46728 0.47016 0.47979 0.49084 0.49779 0.50249 0.51037 0.51496 0.55017 0.56574 0.57540 0.58647 0.60194 0.60314 0.61267 0.61408 0.62261 0.62601 0.64582 0.64974 0.67295 0.68242 0.68831 0.70024 0.71511 0.72570 0.74517 0.76779 0.78158 0.79101 0.80480 0.81435 0.83081 0.85740 0.86137 0.87389 0.88434 0.89283 0.90295 0.90844 0.92314 0.95004 0.96446 0.96533 0.97848 0.99350 0.99958 1.01613 1.02586 1.04989 1.07238 1.08568 1.09055 1.10945 1.11649 1.14185 1.18097 1.19105 1.19897 1.21679 1.24019 1.27820 1.29710 1.33287 1.37202 1.37730 1.43260 1.48749 1.49933 1.63450 1.75087 1.77900 5.87032 5.90170 5.90557 8.80077 22.26354 22.30120 22.39343 22.46609 22.53134 22.54057 22.54515 22.55252 22.55640 22.61280 22.62289 22.63427 22.66429 22.67904 22.68533 22.76062 22.76515 31.49530 41.49758 41.54303 41.56512 217.70217 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 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.052982 -0.307107 -0.256890 -0.169353 -0.438872 0.033280 -0.495537 -0.535983 0.402004 0.139069 0.178633 -0.354304 -0.386997 -0.220606 -0.197046 0.493056 -0.112864 -0.450507 -0.346964 -0.195079 -0.215581 -0.250550 0.252231 0.283713 0.271999 0.271673 0.278434 0.282095 0.360462 0.257948 0.257977 0.231882 0.301871 0.230281 0.228974 0.231642 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C C C C C C C C C C C -0.052982 -0.307107 -0.256890 -0.169353 -0.078410 0.033280 0.040407 0.007689 0.402004 0.139069 0.178633 -0.075870 -0.104902 0.037342 0.060931 0.493056 -0.112864 -0.218625 -0.045094 0.035202 0.013393 -0.018908 0.00000 -4.27457881e-01 1.50490587e-01 4.04698607e-01 2.56956491e+02 6.93389731e-01 1.87922791e+02 5.86373334e+00 -1.43130214e+01 1.83065482e+02 -8.0897 -0.0011 0.0006 0.0006 2.3658 8.8366 18.8916 32.3166 40.0586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8419 32.2690 40.0359 50.4773 76.1559 84.3368 97.3296 117.9820 139.8228 154.0542 218.7679 227.1484 263.2392 268.5445 292.7245 331.2583 339.8259 367.6563 407.3120 407.6204 417.7361 443.1276 490.2813 505.5949 513.4761 536.3770 563.4579 613.9712 621.4724 631.7878 649.3173 691.2004 696.3665 713.8603 730.3901 757.5526 779.7557 784.8304 797.5578 833.9410 838.3070 840.9523 848.8921 849.4259 918.0892 923.5245 956.8539 966.1576 977.3630 981.6588 985.7272 998.1361 1000.7000 1003.5377 1026.5447 1040.8644 1069.2183 1073.7915 1089.9784 1094.1906 1116.4767 1154.2412 1174.1279 1188.2918 1189.8590 1197.2045 1222.5850 1226.2193 1261.9422 1282.8238 1295.6219 1308.3685 1325.1921 1366.3877 1386.9903 1392.2630 1434.6544 1442.6971 1468.8396 1474.0946 1486.1043 1524.4189 1582.8467 1598.5245 1602.1731 1611.3499 1616.7872 1723.9202 3013.6364 3039.4633 3099.5149 3116.1112 3118.1588 3134.8871 3146.4384 3147.8062 3161.4804 3167.5017 3172.7096 3180.9967 3194.5699 3466.3136 8.2192 3.8839 4.0227 8.1501 7.5479 6.4420 6.2521 3.4271 7.1033 5.7228 4.8956 5.5817 7.8203 5.9651 3.5534 5.9359 7.3858 5.6931 2.9239 2.9754 8.7997 7.4786 5.1122 2.6639 3.0837 3.4930 5.4403 6.4685 7.1258 4.4732 7.2757 5.6150 1.9177 5.7266 4.0815 1.3836 4.1337 1.5757 3.0119 3.2722 1.9180 1.2450 1.4981 2.1575 3.8340 1.4531 4.3885 1.4018 1.3587 1.3500 6.1427 2.3762 1.3151 3.7004 2.2157 3.8081 2.1840 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