Gaussian 09 GINC-KIMIK2108 CBGUSER 000115176 EM64L-G09RevD.01 22-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 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,9,8,7,13,12,10,5,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1NNNNCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s1s3s4;s5s8;s2s5s6;s6;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s11;s11;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25879.inp" -scrdir="/scratch/" chk=000115176.chk nprocshared=8 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 000115176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 13 13 14 14 15 15 16 16 17 17 18 10 12 7 8 10 9 10 27 11 12 28 12 13 29 9 19 20 11 21 22 23 24 25 26 14 15 16 30 17 31 18 32 18 33 34 1.2239 1.2288 1.448 1.4462 1.4036 1.4408 1.4044 1.0151 1.4379 1.4025 1.0153 1.3976 1.4144 1.017 1.5212 1.094 1.0944 1.5194 1.0962 1.095 1.0933 1.094 1.0951 1.095 1.3855 1.3853 1.3948 1.0866 1.395 1.0797 1.3948 1.0861 1.3949 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 11 11 12 12 12 13 3 3 3 9 9 19 3 3 3 11 11 21 4 4 4 7 7 23 1 1 3 5 5 5 8 8 25 2 2 5 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 10 10 10 27 27 12 28 28 13 29 29 9 19 20 19 20 20 11 21 22 21 22 22 7 23 24 23 24 24 3 4 4 8 25 26 25 26 26 5 6 6 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 122.0538 111.8386 125.9902 111.8823 124.307 123.7389 123.3124 118.1338 118.5491 127.859 116.5852 115.5558 104.3125 110.145 109.0431 112.1333 111.5016 109.5634 112.172 107.8697 108.4198 109.5524 110.733 107.9611 104.7454 109.594 108.3228 112.6853 111.9739 109.3349 127.4871 125.8228 106.69 111.9946 109.1324 107.0609 109.7253 110.8726 107.9326 122.8827 126.5974 110.5199 119.3069 119.3232 121.3699 119.3171 121.2756 119.4073 119.3096 125.1175 115.5729 120.0069 120.0055 119.9876 120.0071 120.0739 119.919 119.9894 120.0093 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 10 10 10 27 27 27 9 9 27 27 12 12 12 28 28 28 11 11 28 28 13 13 29 29 12 12 29 29 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 6 6 15 15 6 6 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 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 5 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 19 20 9 19 20 11 21 22 11 21 22 1 4 1 4 7 23 24 7 23 24 1 3 1 3 8 25 26 8 25 26 2 6 2 6 2 5 2 5 14 15 14 15 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 177.5379 57.0232 -63.2378 -6.1804 -126.695 113.044 83.0168 -156.2461 -39.5747 -92.7166 28.0205 144.6919 -177.2966 2.5876 -1.1917 178.6925 -6.1335 -127.265 113.5198 176.8543 55.7228 -63.4924 -177.6495 2.4638 -0.6174 179.496 90.0047 -31.6912 -148.266 -89.1918 149.1123 32.5374 -0.0196 179.9931 179.1738 -0.8135 0.0126 179.9993 -179.9344 0.0524 -179.9497 0.0801 -0.0022 -179.9725 7.1745 126.2437 -110.0023 126.3492 -114.5816 9.1723 -110.3691 8.7002 132.4541 60.88 -177.7651 -58.6356 -58.8797 62.4752 -178.3953 -177.8486 -56.4937 62.6358 -179.9739 0.0312 -0.0042 -179.9992 179.9736 -0.0082 0.0039 -179.9778 0.0 -179.9954 179.995 -0.0003 0.0006 -179.9965 179.9841 -0.013 0.0045 -179.9985 179.9998 -0.0031 -0.0048 179.9982 179.9924 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8554 LenP2D= 27707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.23D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00125 0.00300 0.00541 0.00736 0.01230 0.01354 0.01520 0.01582 0.01615 0.01769 0.02030 0.02156 0.02157 0.02157 0.02159 0.02181 0.02216 0.02222 0.02267 0.02454 0.03814 0.04383 0.04503 0.05212 0.05288 0.05394 0.05763 0.05878 0.06236 0.06285 0.08110 0.08154 0.08328 0.09342 0.10025 0.11117 0.13121 0.14151 0.14328 0.15341 0.15977 0.15991 0.16000 0.16005 0.16044 0.16273 0.20736 0.21914 0.21996 0.22120 0.22371 0.23004 0.23601 0.24104 0.24316 0.25081 0.25227 0.25498 0.28669 0.31363 0.34141 0.34214 0.34255 0.34314 0.34336 0.34372 0.34469 0.34569 0.35121 0.35238 0.35264 0.35291 0.35309 0.35497 0.37335 0.37754 0.38203 0.40936 0.42349 0.42650 0.43144 0.43736 0.44703 0.44850 0.45251 0.45350 0.45947 0.46511 0.46795 0.47698 0.50730 0.57022 0.77047 0.83778 0.92470 RFO step: Lambda=-2.50132252D-08. 1 2 3 0.00491806 0.00001111 0.00000000 0.00000534 0.00000103 0.00000103 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 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 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 2.40873 2.40459 2.79587 2.78840 2.63594 2.78314 2.63371 1.92123 2.76687 2.62327 1.95808 2.66477 2.67969 1.93284 2.95604 2.08654 2.09571 2.92705 2.09194 2.08789 2.08477 2.09464 2.08947 2.09916 2.69063 2.68828 2.66300 2.07546 2.66721 2.06258 2.67339 2.07131 2.67247 2.07183 2.06979 2.15683 1.94505 2.17421 1.96527 2.18102 2.10834 2.10996 2.01797 2.15205 2.23762 2.03195 2.01362 1.79758 1.94416 1.93890 1.94897 1.94242 1.89164 2.01449 1.90894 1.86009 1.89410 1.90216 1.87974 1.77652 1.95571 1.94777 1.94809 1.93980 1.89498 2.21299 2.19603 1.87409 1.94533 1.87130 1.94717 1.92020 1.90718 1.87090 2.15047 2.16823 1.96449 2.04696 2.15393 2.08229 2.10328 2.08934 2.09056 2.08377 2.07630 2.12311 2.10119 2.08403 2.09796 2.11975 2.07290 2.09054 2.07608 2.10218 2.10492 2.98159 0.89025 -1.22051 -0.28271 -2.37405 1.79838 1.88050 -2.26143 -0.23399 -1.12229 1.01897 3.04641 -3.01707 0.11232 0.00036 3.12974 -0.28987 -2.37343 1.78032 3.10594 1.02238 -1.10706 -3.02718 0.12647 -0.12789 3.02576 2.40678 0.30439 -1.73907 -0.65161 -2.75400 1.48573 0.01156 -3.12828 3.06338 -0.07647 -0.01178 3.12805 3.13014 -0.01321 -3.13258 0.00953 0.00869 -3.13239 0.32612 2.41507 -1.74975 2.41414 -1.78010 0.33827 -1.75252 0.33643 2.45479 1.35713 -2.85263 -0.80303 -0.79200 1.28143 -2.95216 -2.83448 -0.76106 1.28854 -3.14150 0.00080 -0.00040 -3.14128 -3.14117 0.00051 0.00094 -3.14056 -0.00040 3.14137 3.14048 -0.00094 -0.00070 3.14144 3.14080 -0.00025 0.00065 -3.14133 -3.14113 0.00008 -0.00009 -3.14130 3.14094 -0.00027 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00016 0.00009 0.00005 0.00008 0.00022 0.00000 0.00002 -0.00009 0.00000 -0.00003 0.00016 -0.00010 -0.00001 -0.00023 -0.00001 0.00004 -0.00002 -0.00005 0.00002 -0.00003 0.00003 0.00004 0.00006 0.00008 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00019 -0.00013 -0.00029 -0.00024 -0.00004 -0.00017 0.00018 0.00009 -0.00008 0.00002 0.00006 -0.00023 0.00008 0.00002 0.00017 -0.00009 0.00004 0.00005 -0.00033 0.00007 0.00009 0.00000 0.00013 -0.00017 0.00000 -0.00006 0.00011 -0.00003 0.00012 -0.00007 0.00009 -0.00003 -0.00017 0.00025 0.00024 -0.00011 0.00003 -0.00025 -0.00005 0.00001 0.00005 0.00003 0.00006 -0.00009 0.00004 -0.00004 0.00000 0.00003 -0.00009 0.00005 0.00002 -0.00006 0.00004 0.00004 -0.00007 0.00003 -0.00005 0.00003 0.00002 0.00016 0.00006 -0.00007 -0.00186 -0.00196 -0.00209 -0.00298 -0.00309 -0.00306 -0.00070 -0.00080 -0.00078 0.00084 0.00068 -0.00118 -0.00135 -0.00198 -0.00202 -0.00214 0.00056 0.00052 0.00040 0.00073 0.00089 -0.00173 -0.00156 0.00365 0.00372 0.00373 0.00228 0.00235 0.00236 0.00005 0.00012 0.00153 0.00160 0.00089 0.00082 0.00041 0.00034 0.00015 0.00013 0.00062 0.00060 0.00220 0.00216 0.00237 0.00224 0.00220 0.00241 0.00235 0.00231 0.00253 -0.00069 -0.00055 -0.00090 -0.00035 -0.00022 -0.00056 -0.00056 -0.00042 -0.00077 0.00012 0.00019 0.00014 0.00022 -0.00010 -0.00023 -0.00012 -0.00025 -0.00006 -0.00002 -0.00013 -0.00010 0.00001 0.00000 0.00015 0.00014 -0.00005 0.00000 -0.00008 -0.00003 0.00007 0.00002 0.00008 0.00003 -0.00004 0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00010 0.00002 0.00007 0.00001 -0.00002 -0.00007 0.00006 0.00000 -0.00007 -0.00003 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00006 -0.00004 -0.00009 -0.00008 -0.00014 0.00010 0.00009 -0.00014 0.00004 -0.00002 -0.00002 -0.00004 -0.00001 -0.00004 0.00002 -0.00001 0.00007 0.00002 0.00000 -0.00003 -0.00001 0.00006 -0.00005 -0.00006 0.00000 -0.00002 0.00005 -0.00003 0.00005 -0.00003 0.00005 -0.00002 -0.00009 0.00006 -0.00010 0.00011 0.00008 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-0.00005 0.00009 -0.00004 -0.00001 -0.00030 -0.00004 0.00004 -0.00006 -0.00004 -0.00002 -0.00005 0.00004 0.00002 0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00012 -0.00025 -0.00018 -0.00038 -0.00032 -0.00018 -0.00008 0.00027 -0.00004 -0.00004 0.00000 0.00004 -0.00027 0.00007 -0.00002 0.00019 -0.00010 0.00011 0.00007 -0.00033 0.00005 0.00008 0.00006 0.00008 -0.00022 0.00000 -0.00007 0.00016 -0.00006 0.00017 -0.00010 0.00014 -0.00004 -0.00026 0.00032 0.00014 0.00000 0.00011 -0.00031 -0.00002 0.00004 -0.00002 0.00002 0.00004 -0.00006 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00022 0.00012 -0.00006 -0.00238 -0.00248 -0.00266 -0.00410 -0.00420 -0.00425 -0.00115 -0.00126 -0.00130 0.00117 0.00085 -0.00144 -0.00176 -0.00257 -0.00263 -0.00280 0.00132 0.00125 0.00108 0.00085 0.00118 -0.00287 -0.00255 0.00469 0.00464 0.00475 0.00277 0.00272 0.00283 0.00006 0.00029 0.00214 0.00237 0.00140 0.00116 0.00101 0.00077 -0.00026 -0.00022 0.00013 0.00017 0.00284 0.00279 0.00308 0.00286 0.00281 0.00310 0.00307 0.00302 0.00331 -0.00085 -0.00062 -0.00093 -0.00053 -0.00030 -0.00061 -0.00070 -0.00047 -0.00078 0.00014 0.00016 0.00010 0.00012 -0.00016 -0.00028 -0.00012 -0.00023 -0.00002 -0.00002 -0.00003 -0.00003 0.00005 0.00001 0.00017 0.00013 -0.00005 -0.00001 -0.00005 -0.00002 0.00003 0.00000 0.00008 0.00004 2.40874 2.40448 2.79594 2.78841 2.63601 2.78334 2.63381 1.92127 2.76686 2.62329 1.95803 2.66486 2.67965 1.93283 2.95574 2.08650 2.09574 2.92698 2.09190 2.08787 2.08472 2.09467 2.08949 2.09921 2.69066 2.68830 2.66298 2.07546 2.66720 2.06258 2.67339 2.07131 2.67245 2.07183 2.06979 2.15695 1.94480 2.17404 1.96489 2.18070 2.10815 2.10988 2.01824 2.15200 2.23758 2.03195 2.01366 1.79731 1.94423 1.93888 1.94915 1.94232 1.89175 2.01457 1.90861 1.86013 1.89418 1.90222 1.87982 1.77629 1.95571 1.94770 1.94825 1.93973 1.89515 2.21289 2.19617 1.87405 1.94507 1.87162 1.94731 1.92020 1.90730 1.87059 2.15045 2.16827 1.96447 2.04698 2.15397 2.08223 2.10331 2.08932 2.09056 2.08380 2.07628 2.12311 2.10121 2.08401 2.09797 2.11977 2.07286 2.09055 2.07606 2.10220 2.10493 2.98181 0.89037 -1.22057 -0.28509 -2.37653 1.79571 1.87640 -2.26564 -0.23824 -1.12344 1.01771 3.04511 -3.01589 0.11316 -0.00108 3.12798 -0.29244 -2.37606 1.77752 3.10725 1.02363 -1.10597 -3.02633 0.12765 -0.13076 3.02322 2.41147 0.30903 -1.73432 -0.64884 -2.75128 1.48856 0.01162 -3.12799 3.06552 -0.07409 -0.01038 3.12921 3.13115 -0.01244 -3.13284 0.00931 0.00881 -3.13222 0.32896 2.41786 -1.74667 2.41700 -1.77729 0.34137 -1.74945 0.33945 2.45810 1.35628 -2.85325 -0.80396 -0.79253 1.28113 -2.95277 -2.83518 -0.76152 1.28777 -3.14136 0.00096 -0.00030 -3.14116 -3.14133 0.00023 0.00083 -3.14080 -0.00042 3.14136 3.14044 -0.00096 -0.00065 3.14144 3.14097 -0.00012 0.00060 -3.14134 -3.14118 0.00007 -0.00006 -3.14131 3.14102 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.021293 0.004919 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.432629e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 13 13 14 14 15 15 16 16 17 17 18 10 12 7 8 10 9 10 27 11 12 28 12 13 29 9 19 20 11 21 22 23 24 25 26 14 15 16 30 17 31 18 32 18 33 34 1.2746 1.2725 1.4795 1.4756 1.3949 1.4728 1.3937 1.0167 1.4642 1.3882 1.0362 1.4101 1.418 1.0228 1.5643 1.1042 1.109 1.5489 1.107 1.1049 1.1032 1.1084 1.1057 1.1108 1.4238 1.4226 1.4092 1.0983 1.4114 1.0915 1.4147 1.0961 1.4142 1.0964 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 10 11 11 12 12 12 13 3 3 3 9 9 19 3 3 3 11 11 21 4 4 4 7 7 23 1 1 3 5 5 5 8 8 25 2 2 5 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 10 10 10 27 27 12 28 28 13 29 29 9 19 20 19 20 20 11 21 22 21 22 22 7 23 24 23 24 24 3 4 4 8 25 26 25 26 26 5 6 6 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 17 34 34 123.5771 111.443 124.5732 112.6018 124.9632 120.7989 120.892 115.6211 123.3033 128.2062 116.4221 115.3717 102.9938 111.3919 111.0911 111.6675 111.2925 108.3829 115.4219 109.3743 106.5751 108.524 108.9856 107.7011 101.7869 112.0538 111.599 111.6173 111.1423 108.5745 126.795 125.8235 107.3775 111.4593 107.2178 111.5647 110.0193 109.2736 107.1947 123.2129 124.2303 112.5567 117.2823 123.4112 119.3065 120.509 119.7106 119.7803 119.3913 118.9634 121.6453 120.3896 119.4063 120.2042 121.4527 118.7682 119.7791 118.9508 120.4462 120.6029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 10 10 10 27 27 27 9 9 27 27 12 12 12 28 28 28 11 11 28 28 13 13 29 29 12 12 29 29 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 6 6 15 15 6 6 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 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 5 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 19 20 9 19 20 11 21 22 11 21 22 1 4 1 4 7 23 24 7 23 24 1 3 1 3 8 25 26 8 25 26 2 6 2 6 2 5 2 5 14 15 14 15 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 170.8327 51.0077 -69.93 -16.1979 -136.0229 103.0394 107.7445 -129.5706 -13.4066 -64.3025 58.3824 174.5464 -172.8652 6.4352 0.0207 179.321 -16.6084 -135.9876 102.0049 177.9571 58.5778 -63.4296 -173.4447 7.2463 -7.3275 173.3635 137.8985 17.4403 -99.6412 -37.3345 -157.7927 85.1258 0.6626 -179.2374 175.5188 -4.3812 -0.6749 179.2239 179.3441 -0.7571 -179.4835 0.5459 0.4977 -179.4729 18.6853 138.3732 -100.2534 138.32 -101.9921 19.3812 -100.4121 19.2758 140.6492 77.7579 -163.4437 -46.0102 -45.3782 73.4203 -169.1463 -162.4038 -43.6053 73.8282 -179.9949 0.0461 -0.023 -179.9821 -179.976 0.0291 0.054 -179.9409 -0.023 179.9874 179.9361 -0.0536 -0.0403 179.9912 179.9545 -0.0141 0.0371 -179.9848 -179.9733 0.0048 -0.0054 -179.9835 179.9629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,11,9,8,7,13,12,10,5,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1NNNNCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s1s3s4;s5s8;s2s5s6;s6;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s11;s11;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.227416 0.000000 2.357756 4.496054 0.000000 2.341438 6.046598 2.252742 0.000000 3.302407 2.312558 2.934713 4.370450 0.000000 3.935614 2.347496 4.773068 5.554194 2.300918 0.000000 3.546580 5.760766 1.448046 2.346417 3.924075 5.892539 0.000000 3.005013 3.530002 1.446225 3.658594 2.452046 4.457526 2.532046 0.000000 3.533696 6.674460 2.345231 1.440769 4.791477 6.391389 1.521234 3.741927 0.000000 1.223889 4.720477 1.403626 1.404422 3.293538 4.517856 2.362026 2.539198 2.357223 0.000000 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3.705891 3.644404 1.548926 4.812103 3.237204 0.000000 3.973214 1.272452 4.569573 5.948122 1.388177 1.410136 5.886357 3.684076 6.756595 4.631413 2.481512 0.000000 5.478346 3.003631 6.789317 7.739679 3.700320 1.418029 8.178720 6.063080 8.806133 6.491337 5.002219 2.544167 0.000000 5.920157 4.405891 7.599664 8.225086 4.723350 2.426726 9.006523 7.055607 9.432595 7.071889 6.129863 3.780696 1.423820 0.000000 6.624017 2.918786 7.612758 8.812627 4.433521 2.501222 8.957235 6.687577 9.758567 7.521320 5.500842 3.074568 1.422577 2.456394 0.000000 7.322048 5.400677 8.991906 9.627585 6.054345 3.728582 10.401181 8.390583 10.841706 8.480316 7.420919 4.993693 2.459746 1.409200 2.835683 0.000000 7.895053 4.278954 9.001034 10.128750 5.828975 3.769892 10.357562 8.083723 11.123126 8.853675 6.911689 4.481531 2.446765 2.812225 1.411427 2.436853 0.000000 8.214787 5.361272 9.630804 10.509687 6.532003 4.264113 11.025875 8.855606 11.629385 9.293188 7.770065 5.288925 2.847706 2.450355 2.464787 1.414698 1.414209 0.000000 4.407366 6.938336 2.144715 3.241438 5.159006 7.422098 1.104151 2.873788 2.222952 3.222766 4.130296 6.462913 8.815891 9.698682 9.516612 11.078138 10.919183 11.645802 0.000000 4.161242 6.427076 2.144693 2.971155 4.656404 6.920036 1.108999 2.995006 2.221871 3.011231 3.637581 5.950696 8.311742 9.211643 9.003163 10.587586 10.406928 11.141212 1.794815 0.000000 3.003939 4.195515 2.118135 4.072016 2.623866 4.521417 3.366196 1.107009 4.364404 2.844617 2.171209 3.649944 5.800564 6.721074 6.460197 8.027969 7.810002 8.519661 3.494661 3.966555 0.000000 4.046343 4.692624 2.080418 4.305411 3.411118 5.628913 2.628345 1.104863 4.071132 3.395618 2.175639 4.467352 6.921009 7.998373 7.394931 9.297111 8.785551 9.658893 2.523057 2.904753 1.786045 0.000000 4.407540 8.203226 3.262833 2.146226 6.077355 8.094944 2.221611 4.657251 1.103215 3.234578 5.479812 7.447924 9.497385 10.117755 10.438889 11.520962 11.800873 12.309425 2.863364 2.398323 5.333873 4.841065 0.000000 4.164728 8.257276 2.992092 2.144654 6.084932 8.071094 2.219536 4.324863 1.108433 3.018010 5.535999 7.464617 9.471592 10.056825 10.443927 11.461126 11.798590 12.277322 2.396965 3.064347 4.678568 4.488861 1.795759 0.000000 4.336084 2.381027 3.473848 5.497816 2.079611 3.910839 4.448479 2.189600 5.751143 4.288065 1.105700 2.530779 5.027773 6.296103 5.247263 7.482800 6.628616 7.637519 4.741497 4.386004 2.598700 2.414295 6.417627 6.414541 0.000000 3.663402 3.380238 2.726157 4.367268 2.138534 4.273312 3.473967 2.183799 4.633207 3.391302 1.110830 3.095423 5.546957 6.656593 6.023022 7.939841 7.418480 8.283780 4.097029 3.146860 3.082818 2.599340 5.097707 5.505884 1.784013 0.000000 2.667881 7.532346 3.205805 1.016671 5.199020 6.697275 3.351016 4.576733 2.217830 2.104050 5.256499 6.479453 8.017622 8.336704 9.187710 9.714804 10.447135 10.700194 4.194595 3.916798 4.866018 5.279098 2.636355 2.656409 6.335362 5.188852 0.000000 1.839877 3.281124 2.910104 3.889987 1.036171 2.537140 4.301822 2.637060 4.862851 2.582680 2.128263 2.140149 3.950073 4.705094 4.939474 6.100059 6.277647 6.784953 5.025599 4.576508 2.663910 3.706492 5.603904 5.543969 2.971683 2.675985 4.364821 0.000000 3.464683 3.245731 5.088335 5.753331 2.425586 1.022814 6.484902 4.683872 6.913604 4.560708 3.889718 2.078035 2.073620 2.532058 3.380322 3.938436 4.520376 4.759788 7.207477 6.724934 4.459278 5.700224 7.615265 7.560536 4.342727 4.424555 5.969420 2.192818 0.000000 5.358860 4.915578 7.280645 7.638307 4.698691 2.636006 8.674532 6.931014 8.930199 6.577395 6.158426 4.043590 2.187134 1.098285 3.451793 2.174738 3.910507 3.443136 9.412098 8.946904 6.582120 7.947085 9.607903 9.519440 6.503529 6.667803 7.638892 4.440175 2.290013 0.000000 6.648067 2.189873 7.293107 8.710510 4.154701 2.741511 8.572352 6.239714 9.519096 7.396169 4.984147 2.772532 2.172288 3.440501 1.091472 3.927063 2.190878 3.459786 9.066078 8.551517 6.090573 6.823040 10.187009 10.220073 4.554218 5.485942 9.195567 4.857061 3.745672 4.346700 0.000000 7.844794 6.435551 9.688153 10.130065 6.888011 4.594853 11.095888 9.192943 11.413629 9.055128 8.298689 5.930485 3.448079 2.168883 3.931733 1.096089 3.435013 2.182425 11.801738 11.323826 8.798701 10.143428 12.083358 12.002485 8.439133 8.808338 10.116214 6.809287 4.618167 2.492870 5.023065 0.000000 8.785409 4.701576 9.709273 10.972699 6.537742 4.659025 11.029077 8.694841 11.892742 9.677114 7.479450 5.154772 3.434716 3.908571 2.164163 3.432508 1.096364 2.177642 11.540823 11.027361 8.447457 9.300959 12.561877 12.578109 7.057474 7.962596 11.348671 7.096674 5.491098 5.006856 2.511923 4.345365 0.000000 9.285802 6.374293 10.724596 11.585758 7.624061 5.359287 12.120974 9.937647 12.718533 10.377948 8.847554 6.368191 3.942991 3.444011 3.455929 2.184350 2.185580 1.095288 12.736164 12.231529 9.585127 10.726555 13.395375 13.361626 8.680208 9.353459 11.753599 7.877983 5.834510 4.348467 4.366062 2.521139 2.516338 0.000000 1.2596501 0.1463702 0.1327742 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8240 LenP2D= 26523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.83D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -834.890624776193 -834.749724284310 0.140900491883 -835.160494267357 -0.410769983047 -835.235938564103 -0.075444296746 -835.282894448405 -0.046955884302 -835.285994337324 -0.003099888919 -835.286327361368 -0.000333024044 -835.286362829828 -0.000035468460 -835.286369090866 -0.000006261039 -835.286333425926 0.000035664941 -835.286333215110 0.000000210815 -835.286333819532 -0.000000604422 -835.286333906809 -0.000000087276 -835.286333934458 -0.000000027649 -835.286333936438 -0.000000001980 -835.286333936502 -0.000000000065 -835.286333936518 -0.000000000015 -835.286333937 17 8.324530004879e+02 -4.523471317373e+03 1.568930592505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36798889e+00 -6.22346204e-01 1.88689342e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046461126 -0.008260513 -0.027477261 0.010307390 0.037324323 -0.031785443 0.000297395 -0.010058206 -0.006493173 0.014752597 0.003538545 -0.002090065 0.014155832 -0.005668221 0.008349956 0.003828368 -0.005971591 0.005668164 0.002176502 0.013047210 0.003730573 -0.001559686 -0.006860864 -0.010387839 -0.015544608 -0.021219618 0.002290461 -0.030193877 0.001801953 0.016242422 0.002542100 0.007774119 0.003982391 -0.021724233 -0.031944577 0.029509198 -0.034717402 0.015811271 0.002086580 0.006274500 -0.016322853 0.010406122 0.021240460 0.017722248 -0.022627809 0.003596963 -0.007621044 0.004489289 0.003977622 0.000075449 -0.001710958 0.016900537 -0.003340908 -0.004590947 -0.007776622 0.004882612 0.000468190 -0.005010666 0.004375340 0.010319306 0.004480871 0.000504777 -0.003822270 -0.005144439 0.007239016 -0.002082741 -0.006773054 0.000266213 0.008298828 -0.012323030 0.001591113 0.000382495 0.002685833 0.005889466 -0.001906943 -0.006604569 0.003852885 0.005179930 0.002996488 0.001590083 -0.002741329 -0.002827067 -0.003012992 0.000715467 -0.000718987 -0.003480494 0.001187805 -0.004806990 -0.003507719 0.004496428 -0.012293953 0.002890853 0.002711414 0.002702572 -0.005221211 0.002846888 0.002103460 0.004102712 -0.004181816 0.006538571 -0.001789377 -0.001463312 0.046461126 0.012389639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.314647926399 -835.314702387763 -0.000054461364 -835.314771264040 -0.000068876278 -835.314770250466 0.000001013574 -835.314771911698 -0.000001661232 -835.314771899271 0.000000012427 -835.314771924516 -0.000000025245 -835.314771927061 -0.000000002545 -835.314771927113 -0.000000000052 -835.314771927139 -0.000000000026 -835.314771927 10 8.313061060161e+02 -4.434527994502e+03 1.525082110870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745636 -18.711062 -14.040739 -14.035889 -14.020403 -13.996990 -10.036068 -10.009892 -9.968584 -9.966776 -9.950830 -9.938310 -9.931188 -9.892434 -9.891799 -9.887961 -9.884490 -9.878687 -0.974607 -0.939662 -0.899050 -0.847309 -0.840084 -0.817691 -0.750597 -0.711648 -0.689199 -0.659305 -0.655671 -0.606847 -0.603632 -0.558255 -0.541361 -0.526103 -0.514823 -0.488123 -0.486955 -0.471460 -0.464298 -0.452345 -0.430841 -0.422035 -0.411824 -0.389342 -0.383680 -0.377453 -0.375596 -0.372160 -0.370070 -0.366978 -0.357602 -0.350435 -0.346456 -0.336927 -0.327289 -0.309086 -0.302160 -0.285483 -0.252297 -0.235905 -0.230573 -0.210184 -0.208565 -0.196788 -0.193351 -0.170212 -0.020377 -0.018413 -0.009178 0.030192 0.035275 0.052985 0.064961 0.069909 0.087642 0.098857 0.105477 0.110229 0.113773 0.118283 0.123205 0.127295 0.131862 0.143238 0.145148 0.147276 0.157193 0.170025 0.177794 0.183664 0.194487 0.200461 0.205693 0.212055 0.217714 0.224984 0.232868 0.237622 0.242494 0.250325 0.253489 0.257008 0.281186 0.285077 0.292364 0.298098 0.301686 0.310349 0.313470 0.327023 0.332223 0.332790 0.341577 0.347439 0.349420 0.354198 0.369386 0.373803 0.376734 0.378366 0.393161 0.400077 0.405595 0.410683 0.414259 0.421323 0.426826 0.435684 0.439927 0.455524 0.460793 0.475670 0.491771 0.493296 0.497154 0.523349 0.525917 0.552603 0.559176 0.578286 0.608159 0.613430 0.624827 0.627934 0.643251 0.661284 0.676627 0.681185 0.717853 0.722947 0.732656 0.748534 0.771168 0.798442 0.808961 0.829785 0.845946 0.849463 0.860084 0.875924 0.886320 0.910724 0.926138 0.930068 0.931986 0.946719 0.958834 0.977664 0.980515 1.013051 1.024290 1.027016 1.039645 1.073939 1.102866 1.119704 1.125554 1.133320 1.155296 1.168216 1.177953 1.212743 1.243864 1.269308 1.289978 1.301197 1.370853 1.398207 1.405002 1.454567 1.490831 1.522402 1.678827 1.729427 22.302946 22.358139 22.415635 22.478447 22.515878 22.564396 22.574461 22.575389 22.620649 22.650630 22.693187 22.788121 31.449298 31.477700 31.500621 31.550595 41.546616 41.575405 29.118068 29.118000 22.046562 22.046057 22.044981 22.045127 15.959531 15.960182 15.959209 15.958774 15.958768 15.957486 15.958442 15.956124 15.955216 15.955996 15.956321 15.954632 2.220105 2.319662 2.194314 2.182978 1.908603 2.000291 1.549997 1.633963 1.657271 1.623214 1.676711 1.635153 1.514159 1.645174 1.447300 1.565654 1.537811 1.519882 1.502860 1.166411 1.182515 1.401887 1.327328 1.418009 1.429781 1.259686 1.560634 1.576085 1.370557 1.360042 1.572183 1.545519 1.285624 1.467389 1.451015 1.286943 2.087457 1.154590 1.440123 1.379166 1.421405 2.236475 2.175549 1.730408 1.234491 1.989859 2.349057 1.548287 1.403970 1.608222 2.220785 1.598115 2.121482 1.205873 1.283488 1.189317 1.221556 1.372308 1.533766 1.409857 1.303191 1.299988 1.736111 1.499307 1.718774 1.623969 1.394723 1.195369 1.291174 1.317253 1.428472 1.510720 1.365923 1.473116 1.801907 1.738963 1.465861 1.820865 1.472545 1.149367 1.580867 1.377927 1.743716 1.200336 1.393934 1.366338 1.394618 1.614387 1.665213 1.713400 1.642479 1.572351 1.852130 1.773078 1.775141 1.347383 2.030235 2.098403 2.613864 1.824020 1.912887 1.962463 2.014029 1.630851 1.949043 1.571159 2.114547 2.199221 1.891758 2.058258 2.008432 2.378199 1.587100 2.054569 2.324848 2.040913 2.497772 2.574753 3.242951 2.172494 2.216346 2.163278 2.153486 2.221250 2.401114 2.364405 2.559181 2.382303 2.089688 2.241206 2.712871 2.562858 2.539011 2.501688 2.526411 2.686798 2.669467 2.589613 2.866082 2.818444 2.834372 2.943329 2.984111 2.890060 2.869317 2.953590 2.774436 2.956978 2.844956 2.922252 2.946934 2.785263 2.729835 2.869948 2.951964 2.716473 2.671332 2.796133 2.673848 2.709488 2.656977 2.753363 2.755214 2.591389 2.943476 3.166167 2.944236 2.737436 3.018591 3.608736 3.050394 3.537215 3.547084 3.754973 5.136102 5.010766 57.409502 57.396326 57.395087 57.409567 57.409511 57.408386 57.380519 57.406128 57.381763 57.391499 57.396178 57.381044 80.071684 80.077226 80.072056 80.073157 105.845265 105.845738 8.313061060161D+02 PT5474.800S 2017-08-22T05:25:02.000+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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246852 -0.262985 -0.170288 -0.413485 -0.409568 -0.499483 -0.360147 -0.359822 -0.389449 0.215914 -0.394008 0.315689 0.501878 -0.460262 -0.338091 -0.206969 -0.245500 -0.260442 0.233986 0.220453 0.279155 0.208721 0.227950 0.235084 0.258417 0.210017 0.326094 0.284474 0.282135 0.222994 0.309941 0.227154 0.229107 0.228189 0.00000 -13.99699 -10.03607 -10.00989 -9.96858 -9.96678 -9.95083 -9.93831 -9.93119 -9.89243 -9.89180 -9.88796 -9.88449 -9.87869 -0.97461 -0.93966 -0.89905 -0.84731 -0.84008 -0.81769 -0.75060 -0.71165 -0.68920 -0.65930 -0.65567 -0.60685 -0.60363 -0.55826 -0.54136 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13245 0.85930 0.96211 0.86484 1.04119 1.22539 1.13334 0.25842 0.43106 0.43440 1.13249 0.85925 0.96818 0.85800 1.27659 1.03184 1.08156 0.44177 0.24910 0.41959 1.15914 0.83122 0.81809 0.66213 0.96321 0.97195 1.15989 0.11797 0.12240 0.36293 1.15909 0.83129 0.81783 0.70999 0.94020 1.00311 1.18320 0.09269 0.22594 0.44760 1.15910 0.83121 0.81635 0.72617 0.93883 0.99520 1.19487 0.09732 0.18179 0.49739 1.15909 0.83120 0.81736 0.74652 0.96421 0.97294 1.19503 0.15557 0.15877 0.49191 1.17433 0.81429 0.73652 0.62163 0.78346 0.90533 0.94155 0.05659 0.12042 0.20644 1.17432 0.81427 0.73358 0.63848 0.87754 0.86072 0.89720 0.09310 0.13406 0.15296 1.17432 0.81431 0.73384 0.62880 0.84456 0.82695 0.96002 0.09100 0.08019 0.21668 1.17449 0.81444 0.79216 0.11332 0.86289 0.84692 0.78748 0.01121 0.13939 0.15725 1.17430 0.81427 0.73154 0.62458 0.83479 0.87965 0.92715 0.04726 0.12448 0.17022 1.17448 0.81443 0.79193 0.12478 0.85830 0.85477 0.78195 0.09837 0.07100 0.15944 1.17442 0.81412 0.76810 0.30159 0.81030 0.95536 0.79820 -0.10163 -0.18770 0.19485 1.17434 0.81414 0.74624 0.54362 0.92195 0.90399 0.80263 0.13932 0.13044 0.27342 1.17435 0.81411 0.75121 0.54821 0.91795 0.93816 0.77055 0.02315 0.17187 0.24016 1.17442 0.81417 0.75643 0.51009 0.91275 0.93244 0.75701 -0.00556 0.10163 0.24562 1.17443 0.81412 0.75563 0.52989 0.92114 0.92949 0.74970 0.01708 0.07113 0.25215 1.17439 0.81421 0.75197 0.52440 0.93146 0.90358 0.77612 0.15119 -0.01884 0.25706 0.51478 0.25019 0.51458 0.24887 0.50929 0.24144 0.51365 0.28159 0.51452 0.25022 0.51482 0.25198 0.50511 0.23910 0.51231 0.27441 0.48922 0.18014 0.46908 0.16911 0.49760 0.20024 0.51608 0.26849 0.50539 0.18731 0.51676 0.26345 0.51644 0.26367 0.51631 0.26087 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.342505 -0.318377 -0.168932 -0.410935 -0.438230 -0.492591 -0.360571 -0.376223 -0.370657 0.300449 -0.328237 0.270541 0.472400 -0.450080 -0.349709 -0.198998 -0.214765 -0.265543 0.235023 0.236558 0.249267 0.204759 0.235254 0.233201 0.255791 0.213279 0.330639 0.361818 0.302158 0.215427 0.307294 0.219790 0.219884 0.222822 0.00000 -3.50140681e+00 -8.17304109e-01 2.15873613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.8997 -2.0774 0.5487 9.1554 -65.7888 -104.8655 -109.2199 -4.2703 -4.3932 -3.6505 27.5026 -11.5741 -15.9285 -4.2703 -4.3932 -3.6505 -199.5826 -29.1890 -41.4309 -16.9306 -25.0043 8.8360 -26.0896 1.3453 -6.6657 9.5445 -7494.6556 -1034.2533 -224.2274 22.5373 -21.9747 -137.5800 31.8363 158.2032 69.2026 -1468.8528 -1628.8811 -213.4346 -53.2231 22.6720 -42.7836 0 -835.3147719 7.909E-9 1.503E-5 20.4474855,-8.6050577,-11.8424277,-3.1748545,-3.2662074,-2.7140764 C01 [X(C12H16N4O2)] -3.5014068 -0.8173041 0.2158736 @ -0.000012024 0.000011065 0.000010209 0.000000137 0.000006110 -0.000000171 0.000015326 -0.000023481 -0.000027029 0.000001746 0.000022501 0.000087890 -0.000028550 -0.000001487 0.000004398 -0.000007527 0.000009018 -0.000035925 -0.000011604 -0.000005741 -0.000001842 0.000000155 0.000019421 0.000013564 -0.000010979 0.000016793 -0.000007313 0.000015527 -0.000002528 -0.000047475 0.000004447 -0.000009736 0.000003433 0.000009533 -0.000021117 0.000033472 -0.000008692 0.000005588 0.000023042 0.000014865 -0.000003493 0.000002624 0.000010369 -0.000003262 -0.000013470 -0.000009128 -0.000004039 -0.000005624 -0.000000005 -0.000012846 0.000005712 -0.000002415 0.000005599 -0.000000162 0.000002255 0.000004558 0.000006606 0.000005746 -0.000006200 0.000004429 0.000000478 0.000004764 0.000004328 0.000004218 0.000002934 0.000013736 0.000003774 0.000000249 -0.000008767 0.000004897 0.000002515 -0.000009235 -0.000007518 -0.000000678 -0.000002055 0.000010596 0.000004426 -0.000000726 -0.000008775 -0.000016379 -0.000044286 0.000007235 0.000006468 0.000000496 0.000001715 -0.000000320 -0.000012622 -0.000002582 0.000000151 -0.000003834 0.000002373 -0.000004508 0.000009418 -0.000002038 -0.000000620 -0.000005332 -0.000000282 -0.000002942 0.000003713 -0.000003271 -0.000002783 -0.000001202 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,11,9,8,7,13,12,10,5,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1NNNNCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s1s3s4;s5s8;s2s5s6;s6;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s11;s11;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000115176 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,9,8,7,13,12,10,5,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1NNNNCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s1s3s4;s5s8;s2s5s6;s6;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s11;s11;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17767.inp" -scrdir="/scratch/" chk=000115176-Freq.chk nprocshared=8 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 000115176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000223 0.000046 0.090574 0.029671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011398e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1242.8249868840 212 496 212 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,11,9,8,7,13,12,10,5,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1NNNNCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s1s3s4;s5s8;s2s5s6;s6;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s11;s11;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.104826 0.000000 2.387524 5.277217 0.000000 2.376259 6.907190 2.247071 0.000000 2.795510 2.341207 3.201609 4.600799 0.000000 4.138194 2.371986 5.378694 6.361674 2.327514 0.000000 3.607420 6.478399 1.479512 2.357375 4.530562 6.765743 0.000000 3.001944 4.164390 1.475556 3.673063 2.490445 4.717903 2.604034 0.000000 3.609713 7.542903 2.382570 1.472774 5.369110 7.395322 1.564270 3.813456 0.000000 1.274644 5.598090 1.394882 1.393698 3.283304 5.095819 2.375618 2.541431 2.385202 0.000000 3.320305 2.843410 2.557089 4.443258 1.464167 3.705890 3.644405 1.548926 4.812103 3.237204 0.000000 3.973215 1.272452 4.569573 5.948122 1.388177 1.410136 5.886357 3.684075 6.756595 4.631412 2.481511 0.000000 5.478346 3.003631 6.789317 7.739678 3.700320 1.418029 8.178720 6.063079 8.806133 6.491336 5.002219 2.544168 0.000000 5.920157 4.405891 7.599664 8.225086 4.723350 2.426726 9.006522 7.055606 9.432595 7.071888 6.129862 3.780696 1.423819 0.000000 6.624017 2.918785 7.612759 8.812627 4.433521 2.501222 8.957235 6.687576 9.758567 7.521320 5.500841 3.074568 1.422578 2.456395 0.000000 7.322048 5.400677 8.991906 9.627585 6.054345 3.728582 10.401181 8.390583 10.841706 8.480315 7.420919 4.993693 2.459746 1.409200 2.835684 0.000000 7.895053 4.278953 9.001034 10.128750 5.828974 3.769892 10.357562 8.083722 11.123126 8.853674 6.911688 4.481531 2.446765 2.812225 1.411427 2.436853 0.000000 8.214787 5.361272 9.630804 10.509687 6.532003 4.264113 11.025875 8.855605 11.629385 9.293187 7.770064 5.288925 2.847707 2.450355 2.464787 1.414698 1.414210 0.000000 4.407366 6.938336 2.144715 3.241438 5.159006 7.422098 1.104151 2.873789 2.222953 3.222767 4.130296 6.462913 8.815890 9.698681 9.516611 11.078138 10.919183 11.645802 0.000000 4.161242 6.427077 2.144694 2.971156 4.656405 6.920037 1.109000 2.995007 2.221872 3.011231 3.637582 5.950697 8.311742 9.211643 9.003164 10.587586 10.406928 11.141213 1.794816 0.000000 3.003940 4.195515 2.118135 4.072017 2.623866 4.521417 3.366196 1.107009 4.364404 2.844618 2.171209 3.649944 5.800564 6.721074 6.460197 8.027969 7.810001 8.519661 3.494661 3.966556 0.000000 4.046343 4.692625 2.080418 4.305411 3.411118 5.628913 2.628344 1.104864 4.071132 3.395618 2.175639 4.467352 6.921009 7.998373 7.394932 9.297111 8.785551 9.658893 2.523056 2.904754 1.786045 0.000000 4.407540 8.203227 3.262833 2.146226 6.077355 8.094944 2.221611 4.657251 1.103215 3.234578 5.479812 7.447925 9.497385 10.117755 10.438889 11.520962 11.800873 12.309425 2.863365 2.398323 5.333873 4.841065 0.000000 4.164728 8.257276 2.992092 2.144654 6.084932 8.071095 2.219536 4.324863 1.108434 3.018011 5.535999 7.464618 9.471592 10.056825 10.443927 11.461126 11.798590 12.277322 2.396966 3.064347 4.678568 4.488861 1.795760 0.000000 4.336084 2.381028 3.473848 5.497816 2.079610 3.910839 4.448479 2.189599 5.751143 4.288065 1.105699 2.530778 5.027773 6.296102 5.247263 7.482800 6.628615 7.637519 4.741496 4.386005 2.598700 2.414295 6.417627 6.414541 0.000000 3.663402 3.380238 2.726157 4.367269 2.138534 4.273312 3.473968 2.183800 4.633207 3.391302 1.110830 3.095423 5.546956 6.656592 6.023022 7.939840 7.418479 8.283780 4.097029 3.146861 3.082818 2.599340 5.097707 5.505885 1.784012 0.000000 2.667880 7.532346 3.205805 1.016670 5.199020 6.697276 3.351015 4.576733 2.217829 2.104050 5.256500 6.479453 8.017621 8.336704 9.187710 9.714804 10.447135 10.700194 4.194595 3.916798 4.866018 5.279098 2.636355 2.656408 6.335361 5.188852 0.000000 1.839877 3.281125 2.910104 3.889986 1.036172 2.537140 4.301822 2.637060 4.862850 2.582678 2.128263 2.140150 3.950073 4.705094 4.939474 6.100059 6.277648 6.784954 5.025599 4.576508 2.663910 3.706492 5.603904 5.543969 2.971683 2.675985 4.364820 0.000000 3.464683 3.245731 5.088335 5.753330 2.425587 1.022815 6.484902 4.683871 6.913603 4.560707 3.889718 2.078036 2.073620 2.532058 3.380323 3.938437 4.520377 4.759788 7.207477 6.724934 4.459278 5.700224 7.615265 7.560536 4.342727 4.424555 5.969420 2.192818 0.000000 5.358860 4.915577 7.280645 7.638307 4.698692 2.636006 8.674532 6.931014 8.930199 6.577394 6.158426 4.043590 2.187133 1.098285 3.451793 2.174738 3.910506 3.443136 9.412098 8.946904 6.582121 7.947086 9.607903 9.519440 6.503528 6.667803 7.638893 4.440175 2.290013 0.000000 6.648068 2.189873 7.293107 8.710510 4.154701 2.741511 8.572353 6.239714 9.519096 7.396169 4.984147 2.772532 2.172288 3.440500 1.091472 3.927063 2.190877 3.459785 9.066078 8.551518 6.090573 6.823041 10.187009 10.220073 4.554218 5.485942 9.195567 4.857062 3.745672 4.346700 0.000000 7.844794 6.435550 9.688153 10.130065 6.888011 4.594853 11.095888 9.192942 11.413629 9.055127 8.298689 5.930485 3.448079 2.168883 3.931733 1.096089 3.435013 2.182425 11.801738 11.323826 8.798701 10.143428 12.083358 12.002485 8.439132 8.808338 10.116214 6.809287 4.618167 2.492870 5.023065 0.000000 8.785410 4.701576 9.709274 10.972700 6.537742 4.659025 11.029078 8.694840 11.892742 9.677114 7.479449 5.154772 3.434716 3.908572 2.164163 3.432509 1.096364 2.177643 11.540823 11.027361 8.447457 9.300960 12.561877 12.578109 7.057474 7.962595 11.348672 7.096674 5.491098 5.006856 2.511923 4.345366 0.000000 9.285802 6.374292 10.724596 11.585757 7.624061 5.359286 12.120974 9.937646 12.718532 10.377947 8.847553 6.368190 3.942990 3.444011 3.455929 2.184350 2.185580 1.095288 12.736164 12.231529 9.585127 10.726555 13.395375 13.361626 8.680207 9.353459 11.753599 7.877983 5.834510 4.348466 4.366061 2.521139 2.516338 0.000000 C12H16N4O2 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,11,9,8,7,13,12,10,5,4,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1NNNNCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s1s3s4;s5s8;s2s5s6;s6;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s11;s11;s4;s5;s6;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2596498 0.1463702 0.1327742 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= 9870 NPrTT= 50512 LenC2= 8240 LenP2D= 26523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.83D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -834.955987451252 -834.795498347570 0.160489103682 -835.202943747562 -0.407445399992 -835.273830112021 -0.070886364458 -835.306433380257 -0.032603268236 -835.313932799299 -0.007499419043 -835.314726044001 -0.000793244702 -835.314756684649 -0.000030640648 -835.314773535961 -0.000016851312 -835.314775330068 -0.000001794107 -835.314774967970 0.000000362098 -835.314775763766 -0.000000795796 -835.314775850359 -0.000000086593 -835.314775893811 -0.000000043452 -835.314775896434 -0.000000002623 -835.314775896539 -0.000000000104 -835.314775896578 -0.000000000039 -835.314775897 17 8.313061441799e+02 -4.434527967650e+03 1.525082060690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882793. IVT= 156770 IEndB= 156770 NGot= 2818572288 MDV= 2563521188 LenX= 2563521188 LenY= 2563475803 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736175. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 4.02D+02 1.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.15D+02 2.75D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 4.16D-01 7.55D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 1.69D-04 1.05D-03. 70 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 3.52D-08 2.01D-05. 7 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 3.94D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.16D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.393 10.314 161.813 7.126 1.325 85.231 395.711 15.122 325.041 15.803 5.892 133.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1415.100S 2017-08-22T05:28:09.000+02:00 -18.74562 -18.71108 -14.04074 -14.03587 -14.02040 -13.99699 -10.03606 -10.00990 -9.96859 -9.96677 -9.95082 -9.93831 -9.93119 -9.89244 -9.89180 -9.88796 -9.88449 -9.87869 -0.97460 -0.93967 -0.89905 -0.84731 -0.84008 -0.81769 -0.75060 -0.71164 -0.68920 -0.65931 -0.65567 -0.60685 -0.60363 -0.55826 -0.54136 -0.52610 -0.51483 -0.48812 -0.48696 -0.47146 -0.46430 -0.45234 -0.43084 -0.42203 -0.41182 -0.38934 -0.38368 -0.37745 -0.37560 -0.37215 -0.37007 -0.36698 -0.35761 -0.35044 -0.34646 -0.33693 -0.32729 -0.30909 -0.30216 -0.28549 -0.25230 -0.23590 -0.23056 -0.21019 -0.20857 -0.19680 -0.19336 -0.17021 -0.02038 -0.01842 -0.00918 0.03020 0.03527 0.05299 0.06496 0.06991 0.08764 0.09886 0.10547 0.11023 0.11377 0.11827 0.12320 0.12730 0.13186 0.14322 0.14515 0.14727 0.15720 0.17002 0.17779 0.18366 0.19448 0.20046 0.20569 0.21206 0.21771 0.22498 0.23285 0.23762 0.24250 0.25032 0.25350 0.25700 0.28118 0.28507 0.29233 0.29810 0.30169 0.31036 0.31345 0.32701 0.33221 0.33283 0.34158 0.34745 0.34945 0.35421 0.36939 0.37380 0.37673 0.37837 0.39316 0.40008 0.40560 0.41069 0.41426 0.42134 0.42682 0.43569 0.43995 0.45552 0.46079 0.47570 0.49179 0.49331 0.49716 0.52336 0.52591 0.55260 0.55918 0.57827 0.60815 0.61341 0.62483 0.62796 0.64326 0.66129 0.67663 0.68119 0.71787 0.72296 0.73264 0.74852 0.77116 0.79842 0.80896 0.82979 0.84593 0.84946 0.86009 0.87591 0.88632 0.91073 0.92614 0.93007 0.93200 0.94672 0.95884 0.97766 0.98051 1.01305 1.02429 1.02701 1.03966 1.07395 1.10286 1.11970 1.12555 1.13331 1.15530 1.16821 1.17796 1.21274 1.24389 1.26933 1.28998 1.30121 1.37084 1.39821 1.40498 1.45457 1.49083 1.52241 1.67885 1.72942 22.30294 22.35814 22.41563 22.47845 22.51589 22.56439 22.57447 22.57538 22.62066 22.65063 22.69318 22.78811 31.44931 31.47770 31.50062 31.55060 41.54663 41.57539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.342550 -0.318366 -0.168867 -0.410954 -0.438274 -0.492560 -0.360487 -0.375951 -0.370735 0.300433 -0.328513 0.270549 0.472373 -0.450144 -0.349614 -0.198986 -0.214758 -0.265568 0.234998 0.236551 0.249176 0.204727 0.235266 0.233222 0.255831 0.213343 0.330623 0.361826 0.302145 0.215433 0.307318 0.219783 0.219889 0.222839 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 O O N N N N C C C C C C C C C C C C -0.342550 -0.318366 -0.168867 -0.080331 -0.076448 -0.190415 0.111063 0.077952 0.097753 0.300433 0.140661 0.270549 0.472373 -0.234710 -0.042296 0.020797 0.005131 -0.042728 0.00000 -3.54161453e+00 6.55601923e-01 6.41543965e-03 2.57392662e+02 1.03142716e+01 1.61813435e+02 7.12629026e+00 1.32476934e+00 8.52312278e+01 -7.0008 -1.3769 -0.0007 -0.0006 -0.0004 7.3342 11.3147 34.2812 44.9740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7341 34.2788 44.9119 51.4819 84.4539 91.9302 116.0410 130.8377 136.2672 194.9619 223.1105 237.1259 263.1428 287.8934 335.6977 376.9563 408.6308 433.1764 456.6541 473.2774 500.1312 559.1790 594.9824 615.3466 621.3601 689.3928 695.9994 704.6456 708.8262 723.3765 750.3651 763.6033 785.4546 819.4367 839.3009 871.5910 882.6846 910.0953 934.3202 959.2210 966.3483 982.5676 996.5132 1000.7945 1026.4302 1051.0873 1065.7361 1087.7315 1100.4762 1113.7557 1144.9186 1169.3771 1179.6600 1186.8521 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