Gaussian 09 GINC-KIMIK2077 CBGUSER 000291290 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 413.0793699999998 0 1 AuxInfo=1/0/N:23,19,18,15,16,17,20,21,9,10,14,22,8,12,13,11,1,7,5,6,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:43IOOO1O1O1NCCCC3C3C3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s10;s6s7;s13;s2;s14;s14;s3;s15;s16;s17;s1s20s21;s18;s8;s9;s9;s10;s10;s7;s15;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11254.inp" -scrdir="/scratch/" chk=000291290.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000291290 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 43 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 23 23 23 22 11 15 12 18 11 12 13 8 13 29 9 11 24 10 25 26 12 27 28 14 16 17 19 30 31 20 32 21 33 23 34 35 36 37 38 22 39 22 40 41 42 43 2.1552 1.3824 1.4994 1.387 1.5017 1.2562 1.2706 1.2749 1.4592 1.3789 1.0284 1.5544 1.543 1.1119 1.5492 1.1045 1.1055 1.5182 1.1039 1.1088 1.5096 1.4173 1.4197 1.5307 1.1041 1.1012 1.41 1.0949 1.4125 1.0956 1.5301 1.1037 1.1013 1.103 1.1036 1.1058 1.4127 1.0936 1.4122 1.0936 1.1034 1.1029 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 12 8 8 13 7 7 7 9 9 11 8 8 8 10 10 25 9 9 9 12 12 27 2 2 4 3 3 5 6 6 7 13 13 16 2 2 2 19 19 30 14 14 20 14 14 21 3 3 3 23 23 34 15 15 15 36 36 37 16 16 22 17 17 22 1 1 20 18 18 18 41 41 42 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 18 13 29 29 9 11 24 11 24 24 10 25 26 25 26 26 12 27 28 27 28 28 4 8 8 5 10 10 7 14 14 16 17 17 19 30 31 30 31 31 20 32 32 21 33 33 23 34 35 34 35 35 36 37 38 37 38 38 22 39 39 22 40 40 20 21 21 41 42 43 42 43 43 116.7429 117.447 121.2636 115.5598 123.1302 113.0369 113.9442 105.2791 111.0045 108.043 104.8514 117.8382 107.192 107.5389 105.9227 110.6442 107.1896 117.0317 109.5399 108.9667 107.4855 107.828 105.3597 123.8311 112.4104 123.7165 122.3946 110.5829 126.9963 121.9479 121.3113 116.7363 116.9333 124.1411 118.9245 110.6063 108.4984 103.2357 111.5296 112.2137 110.3991 121.141 117.8307 121.0281 120.5936 121.7122 117.6935 110.5218 108.4672 103.2637 111.6194 112.2165 110.3854 110.8644 110.8794 109.6065 109.0862 108.1232 108.1993 118.9347 120.2914 120.7739 119.3182 120.0661 120.6156 119.5378 119.3738 121.088 110.9652 111.0579 109.5381 108.9676 108.1232 108.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 18 18 12 12 12 13 13 13 29 29 29 8 8 29 29 7 7 7 11 11 11 24 24 24 7 7 9 9 24 24 8 8 8 25 25 25 26 26 26 9 9 27 27 28 28 6 6 7 7 13 13 17 17 13 13 16 16 2 2 2 30 30 30 31 31 31 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 39 39 17 17 40 40 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 11 11 15 15 15 12 12 18 18 18 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 4 8 19 30 31 5 10 23 34 35 9 11 24 9 11 24 6 14 6 14 10 25 26 10 25 26 10 25 26 2 4 2 4 2 4 12 27 28 12 27 28 12 27 28 3 5 3 5 3 5 16 17 16 17 20 32 20 32 21 33 21 33 36 37 38 36 37 38 36 37 38 22 39 22 39 22 40 22 40 41 42 43 41 42 43 41 42 43 1 21 1 21 1 20 1 20 -1.3534 176.3613 87.1307 -35.5 -152.6466 0.6069 -177.6476 -87.971 34.6971 151.8284 129.8402 -102.2071 12.1255 -47.7554 80.1974 -165.47 0.1205 -179.1159 177.5302 -1.7062 77.8161 -162.9651 -47.9901 -51.6543 67.5646 -177.4604 -166.0999 -46.8811 68.0939 24.2607 -158.0216 153.248 -29.0342 -90.325 87.3928 -68.9627 168.4212 53.6388 171.1529 48.5368 -66.2456 55.3104 -67.3057 177.912 -150.7034 31.1419 -27.0337 154.8116 86.1095 -92.0452 1.9286 -177.6931 -178.8297 1.5486 -179.6687 0.1611 -0.0264 179.8034 179.6536 -0.0378 0.0389 -179.6525 -66.0996 55.2274 174.6157 54.7458 176.0728 -64.539 179.2068 -59.4662 59.9221 0.0202 179.9286 -179.8042 0.1042 -0.0452 -179.9545 179.6583 -0.251 -55.6518 65.715 -174.9556 -176.4603 -55.0935 64.2359 59.0256 -179.6076 -60.2782 179.7343 -0.0265 -0.1736 -179.9344 -179.7222 0.039 0.1866 179.9478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 258 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 43 43 43 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= 15753 NPrTT= 79531 LenC2= 13696 LenP2D= 42048. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 7.91D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00346 0.00360 0.00367 0.00378 0.00419 0.00503 0.00580 0.00652 0.00838 0.01255 0.01319 0.01471 0.01837 0.01864 0.01871 0.01906 0.01916 0.01923 0.01925 0.01925 0.01930 0.01941 0.01959 0.02776 0.03496 0.03684 0.03973 0.04570 0.04846 0.04914 0.04931 0.05387 0.05388 0.05499 0.05513 0.05532 0.05711 0.05716 0.05754 0.06941 0.09158 0.10071 0.11459 0.11467 0.12267 0.13044 0.13679 0.13689 0.13818 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16187 0.19124 0.20966 0.21858 0.22000 0.22062 0.22120 0.22977 0.23700 0.24000 0.24366 0.24816 0.24960 0.24999 0.25000 0.25000 0.25020 0.25047 0.25268 0.26364 0.27989 0.28329 0.29364 0.29417 0.30110 0.31211 0.31551 0.32229 0.32444 0.32499 0.32989 0.33048 0.33057 0.33186 0.33195 0.33230 0.33256 0.33292 0.33308 0.33358 0.33362 0.33539 0.33550 0.33625 0.34199 0.34258 0.34396 0.34405 0.37209 0.39739 0.39845 0.42879 0.42943 0.43233 0.43616 0.43858 0.47677 0.48713 0.49331 0.63833 0.74453 0.80029 0.81459 RFO step: Lambda=-5.37283006D-07. 1 2 3 0.00269359 0.00000325 0.00000000 0.00000122 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 4.07295 2.61255 2.83345 2.61600 2.83832 2.37603 2.38608 2.41203 2.75664 2.60587 1.94467 2.94003 2.91619 2.10117 2.93173 2.08714 2.08891 2.87053 2.08589 2.09530 2.85314 2.67830 2.68274 2.89255 2.08651 2.08091 2.66469 2.06901 2.66953 2.07014 2.89139 2.08574 2.08114 2.08431 2.08540 2.08968 2.66948 2.06653 2.66861 2.06671 2.08510 2.08422 2.08951 2.03772 2.05003 2.11546 2.01645 2.15053 1.97595 1.98751 1.83612 1.93569 1.88528 1.83152 2.06352 1.86848 1.87516 1.84601 1.92911 1.87246 2.05157 1.90943 1.89843 1.87284 1.87914 1.84112 2.16120 1.96138 2.15991 2.13206 1.93010 2.22056 2.12926 2.11677 2.03707 2.04073 2.16681 2.07562 1.93027 1.89373 1.80188 1.94655 1.95847 1.92689 2.11439 2.05649 2.11230 2.10465 2.12418 2.05434 1.92895 1.89307 1.80197 1.94839 1.95858 1.92663 1.93500 1.93510 1.91305 1.90386 1.88713 1.88847 2.07577 2.09950 2.10792 2.08257 2.09554 2.10508 2.08624 2.08356 2.11337 1.93685 1.93837 1.91169 1.90181 1.88714 1.88657 -0.02234 3.08043 1.52338 -0.61686 -2.66160 0.01090 -3.10016 -1.53842 0.60283 2.64702 2.26058 -1.79010 0.20578 -0.84070 1.39181 -2.89549 0.00082 -3.12690 3.09893 -0.02879 1.35272 -2.85062 -0.84403 -0.90646 1.17339 -3.10321 -2.90458 -0.82473 1.18186 0.42972 -2.75066 2.68274 -0.49764 -1.56889 1.53391 -1.19822 2.94443 0.94158 2.99342 0.85288 -1.14997 0.97213 -1.16840 3.11193 -2.61849 0.55557 -0.45938 2.71467 1.51508 -1.59405 0.03418 -3.10094 -3.12118 0.02689 -3.13601 0.00266 -0.00054 3.13813 3.13579 -0.00041 0.00080 -3.13541 -1.15469 0.96275 3.04648 0.95444 3.07188 -1.12758 3.12675 -1.03900 1.04473 0.00035 3.14037 -3.13822 0.00179 -0.00086 -3.14094 3.13555 -0.00452 -0.97368 1.14465 -3.05598 -3.08229 -0.96396 1.11859 1.02743 -3.13742 -1.05487 3.13701 -0.00042 -0.00300 -3.14043 -3.13676 0.00067 0.00331 3.14074 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00009 -0.00008 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00012 0.00008 -0.00005 -0.00002 -0.00009 0.00001 0.00004 0.00002 0.00003 0.00000 -0.00021 0.00007 0.00003 0.00009 0.00006 -0.00003 -0.00023 0.00009 0.00005 0.00008 0.00007 -0.00002 0.00005 -0.00002 -0.00003 -0.00018 0.00018 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 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0.00007 0.00010 -0.00013 -0.00011 -0.00003 -0.00007 0.00003 0.00011 0.00010 0.00001 -0.00014 0.00011 -0.00031 0.00001 0.00020 0.00009 -0.00001 -0.00006 0.00009 -0.00009 0.00001 -0.00022 0.00005 0.00007 0.00002 0.00002 0.00007 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00012 -0.00001 0.00025 -0.00005 0.00004 -0.00009 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00008 0.00001 -0.00001 0.00041 -0.00002 -0.00071 -0.00062 -0.00075 -0.00153 0.00162 -0.00103 -0.00118 -0.00116 -0.00224 -0.00225 -0.00224 -0.00190 -0.00191 -0.00190 0.00086 -0.00039 0.00049 -0.00076 -0.00044 -0.00031 -0.00046 -0.00021 -0.00008 -0.00023 -0.00063 -0.00050 -0.00064 0.00267 0.00224 0.00254 0.00210 0.00289 0.00246 0.00026 0.00033 0.00027 0.00011 0.00018 0.00012 0.00018 0.00025 0.00019 0.00050 0.00386 0.00040 0.00377 0.00058 0.00394 -0.00079 -0.00077 0.00045 0.00047 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00006 -0.00006 -0.00009 -0.00006 -0.00013 -0.00016 -0.00013 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00015 -0.00022 -0.00019 -0.00002 -0.00010 -0.00006 0.00010 0.00003 0.00006 0.00005 0.00002 0.00005 0.00002 -0.00005 -0.00002 -0.00004 -0.00002 0.00000 0.00004 -0.00002 0.00008 -0.00005 -0.00004 0.00013 -0.00001 0.00002 0.00000 -0.00006 -0.00008 -0.00018 0.00003 0.00017 0.00004 -0.00003 0.00021 -0.00006 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00007 -0.00037 0.00019 -0.00020 0.00000 -0.00011 -0.00018 0.00007 -0.00009 0.00016 0.00022 -0.00013 0.00009 -0.00013 0.00016 0.00009 -0.00007 -0.00009 0.00009 -0.00009 -0.00004 0.00005 0.00011 0.00009 -0.00010 -0.00004 -0.00063 0.00027 0.00026 0.00011 0.00000 -0.00010 0.00007 -0.00006 -0.00001 -0.00020 0.00005 0.00007 0.00001 0.00002 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00016 -0.00002 0.00026 -0.00005 0.00004 -0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00006 0.00002 0.00000 0.00039 -0.00073 -0.00097 -0.00089 -0.00101 -0.00155 0.00174 -0.00040 -0.00057 -0.00052 -0.00148 -0.00186 -0.00165 -0.00123 -0.00161 -0.00140 0.00094 -0.00043 0.00066 -0.00071 -0.00111 -0.00092 -0.00101 -0.00069 -0.00050 -0.00060 -0.00099 -0.00080 -0.00090 0.00347 0.00236 0.00309 0.00198 0.00335 0.00224 0.00065 0.00069 0.00057 0.00049 0.00053 0.00041 0.00044 0.00049 0.00036 -0.00024 0.00327 -0.00022 0.00329 -0.00009 0.00343 -0.00085 -0.00080 0.00050 0.00056 0.00004 0.00002 -0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00005 -0.00005 -0.00007 -0.00004 -0.00011 -0.00013 -0.00010 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00016 -0.00022 -0.00020 0.00000 -0.00005 -0.00004 0.00009 0.00003 0.00005 0.00004 0.00002 0.00004 0.00002 -0.00003 -0.00002 -0.00004 -0.00002 4.07295 2.61259 2.83343 2.61608 2.83828 2.37599 2.38621 2.41203 2.75666 2.60588 1.94461 2.93996 2.91601 2.10120 2.93190 2.08718 2.08888 2.87074 2.08583 2.09530 2.85309 2.67830 2.68274 2.89254 2.08650 2.08091 2.66470 2.06901 2.66953 2.07015 2.89136 2.08578 2.08117 2.08432 2.08539 2.08968 2.66948 2.06653 2.66860 2.06671 2.08510 2.08425 2.08951 2.03780 2.04966 2.11565 2.01625 2.15052 1.97585 1.98733 1.83619 1.93561 1.88544 1.83173 2.06338 1.86857 1.87504 1.84617 1.92919 1.87239 2.05148 1.90952 1.89833 1.87280 1.87919 1.84124 2.16130 1.96128 2.15987 2.13142 1.93037 2.22082 2.12937 2.11677 2.03697 2.04080 2.16675 2.07562 1.93007 1.89378 1.80195 1.94656 1.95849 1.92694 2.11437 2.05649 2.11232 2.10467 2.12417 2.05433 1.92878 1.89305 1.80224 1.94834 1.95863 1.92656 1.93500 1.93511 1.91304 1.90383 1.88713 1.88849 2.07578 2.09950 2.10790 2.08256 2.09555 2.10508 2.08625 2.08357 2.11337 1.93687 1.93839 1.91170 1.90175 1.88715 1.88657 -0.02195 3.07970 1.52241 -0.61775 -2.66261 0.00935 -3.09842 -1.53881 0.60226 2.64650 2.25910 -1.79196 0.20413 -0.84192 1.39020 -2.89689 0.00177 -3.12732 3.09959 -0.02950 1.35161 -2.85153 -0.84504 -0.90715 1.17289 -3.10380 -2.90557 -0.82553 1.18096 0.43320 -2.74830 2.68584 -0.49566 -1.56553 1.53615 -1.19757 2.94513 0.94214 2.99390 0.85342 -1.14956 0.97257 -1.16792 3.11228 -2.61873 0.55884 -0.45960 2.71797 1.51499 -1.59063 0.03332 -3.10174 -3.12068 0.02745 -3.13597 0.00268 -0.00055 3.13810 3.13575 -0.00042 0.00081 -3.13536 -1.15474 0.96268 3.04644 0.95433 3.07174 -1.12768 3.12673 -1.03904 1.04472 0.00035 3.14037 -3.13821 0.00181 -0.00086 -3.14093 3.13552 -0.00456 -0.97384 1.14444 -3.05618 -3.08229 -0.96401 1.11855 1.02752 -3.13738 -1.05482 3.13704 -0.00040 -0.00297 -3.14041 -3.13679 0.00065 0.00327 3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000039 0.009476 0.002692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.284692e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 23 23 23 22 11 15 12 18 11 12 13 8 13 29 9 11 24 10 25 26 12 27 28 14 16 17 19 30 31 20 32 21 33 23 34 35 36 37 38 22 39 22 40 41 42 43 2.1553 1.3825 1.4994 1.3843 1.502 1.2573 1.2627 1.2764 1.4588 1.379 1.0291 1.5558 1.5432 1.1119 1.5514 1.1045 1.1054 1.519 1.1038 1.1088 1.5098 1.4173 1.4196 1.5307 1.1041 1.1012 1.4101 1.0949 1.4127 1.0955 1.5301 1.1037 1.1013 1.103 1.1035 1.1058 1.4126 1.0936 1.4122 1.0937 1.1034 1.1029 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 12 8 8 13 7 7 7 9 9 11 8 8 8 10 10 25 9 9 9 12 12 27 2 2 4 3 3 5 6 6 7 13 13 16 2 2 2 19 19 30 14 14 20 14 14 21 3 3 3 23 23 34 15 15 15 36 36 37 16 16 22 17 17 22 1 1 20 18 18 18 41 41 42 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 18 13 29 29 9 11 24 11 24 24 10 25 26 25 26 26 12 27 28 27 28 28 4 8 8 5 10 10 7 14 14 16 17 17 19 30 31 30 31 31 20 32 32 21 33 33 23 34 35 34 35 35 36 37 38 37 38 38 22 39 39 22 40 40 20 21 21 41 42 43 42 43 43 116.7529 117.458 121.2069 115.5341 123.216 113.2137 113.8759 105.202 110.9071 108.0187 104.9382 118.2309 107.0562 107.439 105.7685 110.5297 107.2841 117.5461 109.4025 108.7719 107.3057 107.6669 105.4887 123.8279 112.3788 123.7535 122.1579 110.5867 127.2288 121.9978 121.282 116.7153 116.9254 124.1492 118.9244 110.5964 108.5029 103.24 111.529 112.2121 110.4027 121.1455 117.8282 121.026 120.5878 121.7063 117.7052 110.5204 108.4647 103.2456 111.6346 112.2186 110.3875 110.8671 110.8731 109.61 109.0829 108.1248 108.2013 118.9327 120.2925 120.7747 119.3224 120.0655 120.612 119.533 119.3793 121.0872 110.9734 111.0606 109.5317 108.9657 108.125 108.0925 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 15 15 11 11 11 18 18 12 12 12 13 13 13 29 29 29 8 8 29 29 7 7 7 11 11 11 24 24 24 7 7 9 9 24 24 8 8 8 25 25 25 26 26 26 9 9 27 27 28 28 6 6 7 7 13 13 17 17 13 13 16 16 2 2 2 30 30 30 31 31 31 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 39 39 17 17 40 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 11 11 15 15 15 12 12 18 18 18 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 4 8 19 30 31 5 10 23 34 35 9 11 24 9 11 24 6 14 6 14 10 25 26 10 25 26 10 25 26 2 4 2 4 2 4 12 27 28 12 27 28 12 27 28 3 5 3 5 3 5 16 17 16 17 20 32 20 32 21 33 21 33 36 37 38 36 37 38 36 37 38 22 39 22 39 22 40 22 40 41 42 43 41 42 43 41 42 43 1 21 1 21 1 20 1 -1.28 176.4955 87.2831 -35.3436 -152.4984 0.6245 -177.6261 -88.1448 34.5396 151.6632 129.5215 -102.5653 11.7905 -48.1684 79.7449 -165.8994 0.0473 -179.158 177.5556 -1.6497 77.5051 -163.3283 -48.3594 -51.9363 67.2302 -177.8008 -166.4201 -47.2535 67.7154 24.6214 -157.6011 153.7098 -28.5127 -89.8907 87.8868 -68.6529 168.7036 53.9485 171.5101 48.8666 -65.8885 55.6988 -66.9446 178.3003 -150.0283 31.8317 -26.3208 155.5392 86.8076 -91.3324 1.9582 -177.6705 -178.8305 1.5408 -179.68 0.1526 -0.0311 179.8016 179.6673 -0.0238 0.0456 -179.6455 -66.1588 55.1616 174.5506 54.6852 176.0055 -64.6055 179.1494 -59.5302 59.8588 0.0203 179.9301 -179.807 0.1028 -0.0493 -179.9624 179.6539 -0.2592 -55.7879 65.5839 -175.095 -176.6024 -55.2306 64.0905 58.8675 -179.7607 -60.4396 179.7372 -0.0239 -0.1721 -179.9332 -179.7231 0.0384 0.1895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.0793699999998 AuxInfo=1/0/N:23,19,18,15,16,17,20,21,9,10,14,22,8,12,13,11,1,7,5,6,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:43IOOO1O1O1NCCCC3C3C3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s10;s6s7;s13;s2;s14;s14;s3;s15;s16;s17;s1s20s21;s18;s8;s9;s9;s10;s10;s7;s15;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.862090 0.000000 9.828201 5.805099 0.000000 10.722709 2.328753 5.225239 0.000000 7.754341 4.270739 2.329551 4.583491 0.000000 7.184846 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5.690566 2.925239 4.326144 2.286304 2.053020 1.111892 2.174169 3.568171 2.121868 4.383167 2.477895 3.974874 4.211352 4.869617 4.831329 6.812042 5.241639 6.241312 6.211441 6.797661 7.276105 0.000000 10.512026 4.150186 4.452618 2.756271 4.139844 4.555973 3.413226 2.156006 1.104466 2.134941 2.814580 3.506916 4.412133 5.731057 5.224569 6.846019 6.174513 5.853800 5.819507 8.119793 7.559055 8.416368 6.379433 2.379517 0.000000 9.124768 4.537125 3.926214 3.964515 3.208710 4.004948 2.663154 2.161767 1.105404 2.198090 3.488748 2.879571 3.578406 4.626866 5.886038 5.770252 4.924674 5.089676 6.412827 6.920375 6.228161 7.102050 5.270750 2.522284 1.779673 0.000000 10.779624 5.215200 2.406230 3.869571 3.296797 6.193342 4.316724 3.578489 2.182429 1.103806 4.035102 2.126814 5.597580 6.552689 6.163052 7.872793 6.473645 3.896186 6.174507 8.936550 7.724220 8.857203 4.536711 4.328369 2.382928 2.574468 0.000000 10.439930 3.769441 2.851204 2.464225 3.006275 5.663290 3.699313 2.877284 2.177926 1.108783 2.708077 2.135205 5.051695 6.068212 4.521683 7.408746 6.037378 4.206538 4.432672 8.511377 7.340814 8.467408 5.234030 3.803546 2.489375 3.101178 1.761096 0.000000 7.024682 3.119975 4.001081 4.017222 1.846156 3.261057 1.029077 2.116862 2.731989 3.064997 2.961825 2.673478 2.124919 2.666607 4.502374 4.068839 2.590944 4.605833 4.811166 5.058905 3.959154 4.999277 5.049662 2.959618 3.776047 2.852096 4.069744 3.483088 0.000000 10.820922 2.125577 7.113445 2.452130 6.048227 5.328524 4.752210 4.050424 5.065753 5.360067 2.573515 6.061405 5.325795 6.422963 1.104133 7.275167 6.953006 8.104429 2.191457 8.451532 8.174331 8.840848 9.209153 4.281676 5.077491 6.043653 6.206538 4.600728 5.157663 0.000000 9.548022 2.053549 7.612713 3.756990 6.091419 4.925817 4.595877 4.442524 5.760893 6.122897 3.264350 6.466299 4.840624 5.613792 1.101168 6.291068 6.126441 8.359511 2.197707 7.312980 7.170660 7.695951 9.380174 4.677673 6.052499 6.577958 7.123335 5.530040 4.961051 1.810912 0.000000 5.290789 5.398058 8.473335 7.058398 6.288707 2.429993 4.008284 5.019324 6.186996 7.275115 5.852605 7.174747 2.639295 2.157841 6.564232 1.094875 3.424329 8.916538 7.540435 2.186007 3.918641 3.434048 8.938234 4.685362 6.838189 5.925943 8.167202 7.689500 4.577992 7.175201 6.247621 0.000000 5.253192 4.562602 4.853358 5.888972 2.607278 4.125047 2.652161 4.019063 4.585488 4.735617 4.787628 3.830395 2.860594 2.202301 5.792319 3.450601 1.095468 4.862114 5.915635 3.928407 2.152813 3.416929 4.989431 4.687626 5.662055 4.435895 5.638886 5.207756 1.964239 6.646707 6.003458 4.345537 0.000000 8.722918 6.234346 2.127026 6.345804 2.431288 7.452104 5.182869 5.634153 5.182642 4.036721 5.939486 2.585670 6.275923 6.283314 7.042202 7.631273 5.301925 1.103727 6.383346 8.111127 5.954165 7.361742 2.191926 6.696350 6.089875 5.309630 4.410886 4.319255 4.198969 7.689780 7.743198 8.427897 4.217491 0.000000 10.422515 7.401288 2.055913 6.979524 3.739321 8.762577 6.469866 6.608442 5.793749 4.401449 6.862230 3.271208 7.675806 7.864175 8.117830 9.235816 6.979454 1.101294 7.385801 9.786311 7.676912 9.074521 2.197339 7.651003 6.493801 5.934854 4.342106 4.644937 5.578862 8.592823 8.955501 9.969107 5.897123 1.810515 0.000000 10.611430 2.805395 5.578058 2.899938 4.890254 6.355233 4.859403 4.417944 5.002583 4.559852 3.074388 4.837395 5.835503 6.649972 2.182256 7.788941 6.660563 6.342471 1.102969 8.781781 7.791576 8.769854 7.659702 5.183612 5.297452 6.007989 5.385400 3.628262 4.745890 2.513227 3.110853 8.034747 6.026185 5.854826 6.643808 0.000000 9.270629 2.718213 6.123653 4.028911 4.862930 5.988374 4.648751 4.728095 5.645816 5.367503 3.629666 5.257451 5.350740 5.825152 2.182767 6.842725 5.735348 6.584933 1.103546 7.656822 6.678210 7.571390 7.784220 5.474630 6.186823 6.483509 6.353859 4.687101 4.462520 3.107348 2.552002 7.189920 5.241430 5.843634 7.029018 1.797284 0.000000 10.911700 3.444889 7.269683 4.172237 6.329221 6.981866 5.911217 5.626295 6.502597 6.259445 4.214731 6.477761 6.596612 7.284452 2.168393 8.216243 7.383578 7.900444 1.105812 9.124669 8.377547 9.186019 9.200663 6.211570 6.776070 7.477379 7.131724 5.372739 5.906519 2.558231 2.536021 8.391534 6.931680 7.275579 8.207675 1.788355 1.789686 0.000000 3.175562 7.349641 9.731934 9.209105 7.490678 4.867139 5.875973 7.143052 8.192172 9.047069 7.958626 8.582083 4.672322 3.451868 8.414078 2.177126 3.927019 9.810767 9.133441 1.093562 3.451816 2.184542 9.630513 7.017835 8.996059 7.828539 9.938966 9.519068 6.096289 9.198734 7.995042 2.526039 5.021940 9.199482 10.873302 9.697947 8.535457 9.932009 0.000000 3.168152 6.712577 6.767488 8.294226 4.781804 5.863959 5.001457 6.429527 7.009691 7.112487 7.160815 6.018313 4.761649 3.449803 7.781170 3.917727 2.177083 6.311493 7.799709 3.450872 1.093654 2.182475 6.106949 6.972761 8.086548 6.722552 7.939773 7.601123 4.428850 8.745587 7.764837 5.012265 2.469988 5.559429 7.280135 8.062869 6.930019 8.689593 4.356668 0.000000 9.950365 8.199208 2.724031 7.776717 4.048404 8.503302 6.469036 6.717815 5.677025 4.692743 7.492285 3.654526 7.482358 7.584644 9.255375 8.837385 6.764559 2.183369 8.887821 9.330601 7.382237 8.662461 1.103387 7.570411 6.387947 5.340441 4.418025 5.441265 5.676756 9.704472 10.037939 9.547334 5.832627 3.108434 2.548944 8.230869 8.542228 9.858651 10.357996 7.044797 0.000000 8.169986 7.196564 2.803191 7.249412 2.923790 7.196037 5.229931 5.811011 5.105054 4.396001 6.696230 3.096527 6.086133 5.972326 8.354059 7.185320 5.050843 2.184118 8.090466 7.590025 5.594944 6.874882 1.102923 6.656298 6.028682 4.697155 4.528564 5.199780 4.372951 8.943272 8.998827 7.969266 4.160967 2.520317 3.112292 7.624087 7.609400 9.110205 8.619039 5.263746 1.795808 0.000000 9.083204 8.422110 3.445626 8.424517 4.172454 8.842715 6.770972 7.315573 6.586621 5.595219 7.988478 4.231304 7.681641 7.478874 9.408011 8.685810 6.395875 2.166782 8.883661 8.954931 6.738633 8.060931 1.105721 8.245413 7.458584 6.319815 5.612725 6.209869 5.833154 10.026048 10.082131 9.542464 5.462281 2.554394 2.538066 8.350341 8.338054 9.809325 9.982497 6.168697 1.788622 1.787879 0.000000 0.2407493 0.0713311 0.0612903 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15753 NPrTT= 79531 LenC2= 13680 LenP2D= 42014. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 7.93D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1062.23164648209 -1061.48822818984 0.743418292255 -1062.19853991690 -0.710311727056 -1062.56619240384 -0.367652486944 -1062.63985677821 -0.073664374370 -1062.70859261533 -0.068735837123 -1062.71520802563 -0.006615410295 -1062.71656934447 -0.001361318846 -1062.71676032186 -0.000190977383 -1062.71679349223 -0.000033170369 -1062.71679844824 -0.000004956010 -1062.71679870181 -0.000000253572 -1062.71679881601 -0.000000114200 -1062.71679883774 -0.000000021732 -1062.71679884408 -0.000000006341 -1062.71679884512 -0.000000001038 -1062.71679884520 -0.000000000077 -1062.71679884519 0.000000000009 -1062.71679885 18 1.049716019324e+03 -6.268461173299e+03 2.260489899010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 242211 IEndB= 242211 NGot= 402653184 MDV= 402501326 LenX= 402501326 LenY= 402427444 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. Fock matrices will be formed incrementally for 20 cycles. -4.34233946e-01 -1.27587546e+00 1.91703910e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 53 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000057834 0.000012534 -0.000000211 0.000104906 0.000122694 0.000022782 0.001002782 0.002696413 -0.001859558 -0.001369749 -0.000472185 0.000243665 -0.006945013 -0.008105775 0.002519610 -0.000428518 0.000810575 -0.001818586 -0.000049020 0.001297266 -0.001355347 0.000924798 0.000692300 -0.000628987 -0.000892309 0.000048605 -0.000596030 0.000438382 -0.000631425 0.000310971 0.001218783 0.000264055 -0.000254251 0.005398732 0.003810975 0.001298939 -0.000339800 -0.000664112 0.001092024 0.000197196 0.000006852 0.000103359 0.000037672 -0.000025101 -0.000037584 -0.000064540 -0.000066149 0.000058414 -0.000112788 -0.000096208 0.000086356 0.000343630 0.000013500 0.000145002 0.000005772 0.000017759 0.000000563 0.000090585 -0.000002472 0.000057917 0.000091707 0.000068243 -0.000060600 -0.000068265 -0.000008700 -0.000032659 -0.000032554 -0.000023213 -0.000005506 0.000124159 0.000131198 -0.000017744 -0.000098105 0.000108574 0.000049406 -0.000015932 0.000140189 0.000165580 0.000274557 -0.000092547 0.000173341 0.000150027 0.000142435 -0.000071033 -0.000030510 -0.000349497 0.000550929 -0.000013993 0.000010215 0.000003587 -0.000004097 -0.000002640 0.000004227 -0.000018253 -0.000004058 -0.000011899 0.000048386 0.000096295 -0.000137169 -0.000024532 0.000035673 -0.000008971 -0.000019738 0.000009163 0.000006155 -0.000009872 -0.000004667 0.000004910 0.000008150 0.000001598 -0.000006291 0.000004187 0.000003913 0.000007803 0.000014013 0.000001319 -0.000001588 0.000022232 -0.000000409 0.000015157 0.000010214 -0.000008848 0.000010468 -0.000003815 -0.000000927 -0.000011936 -0.000027301 0.000016587 -0.000015213 0.008105775 0.001230034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1062.71687472724 -1062.71698065592 -0.000105928682 -1062.71697918115 0.000001474772 -1062.71698126009 -0.000002078942 -1062.71698142242 -0.000000162333 -1062.71698147305 -0.000000050629 -1062.71698147553 -0.000000002473 -1062.71698147586 -0.000000000336 -1062.71698147588 -0.000000000017 -1062.71698147592 -0.000000000038 -1062.71698148 10 1.049721170948e+03 -6.264493903935e+03 2.258495499169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 242211 IEndB= 242211 NGot= 402653184 MDV= 402501326 LenX= 402501326 LenY= 402427444 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.826894 -18.810057 -18.786898 -18.765677 -18.724524 -14.013990 -10.054433 -10.032787 -9.995476 -9.973595 -9.960689 -9.959895 -9.958906 -9.929503 -9.925510 -9.924122 -9.922669 -9.922267 -9.921700 -9.914419 -9.908977 -9.898703 -1.030878 -1.013349 -0.952021 -0.937926 -0.934561 -0.843062 -0.794758 -0.747221 -0.722186 -0.708202 -0.706053 -0.690403 -0.672189 -0.636567 -0.619143 -0.596026 -0.574956 -0.563173 -0.556449 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.03599 0.95795 0.74090 1.04104 1.05079 0.35340 0.82201 0.82219 0.01013 0.03160 0.03557 1.13242 0.85924 0.95404 0.89618 1.18805 1.02845 1.19543 0.38361 0.19181 0.40918 1.13242 0.85925 0.95366 0.89706 1.17258 1.15852 1.08100 0.38325 0.34815 0.27108 1.13252 0.85916 0.97365 0.85798 1.06054 1.23778 1.08113 0.23423 0.42542 0.39294 1.13246 0.85924 0.96532 0.86675 1.09969 1.10178 1.19538 0.30152 0.33561 0.44815 1.13251 0.85921 0.97013 0.86271 1.24577 1.09169 1.04117 0.42415 0.39684 0.27537 1.15912 0.83108 0.81951 0.73740 0.96336 1.11164 1.04930 0.16144 0.36545 0.22399 1.17429 0.81404 0.72596 0.63327 0.78255 0.87665 0.95918 0.01619 0.04225 0.15217 1.17428 0.81425 0.72182 0.65876 0.94942 0.84962 0.86158 0.18210 0.08783 0.10317 1.17421 0.81416 0.72298 0.66934 0.87797 0.95073 0.86687 0.14499 0.20559 0.10858 1.17467 0.81388 0.80644 0.27418 0.87214 0.80312 0.75164 0.07758 0.06580 0.14059 1.17470 0.81395 0.81178 0.24912 0.86301 0.75858 0.79450 0.07504 0.07615 0.07481 1.17452 0.81401 0.79120 0.22634 0.89152 0.77403 0.82935 0.08558 0.15502 0.08708 1.17437 0.81388 0.75302 0.48421 0.88576 0.82791 0.88781 -0.02689 0.08274 -0.14943 1.17445 0.81419 0.75179 0.60801 0.86199 0.83957 0.87082 0.13670 0.13430 0.06474 1.17441 0.81400 0.75689 0.56121 0.89952 0.79596 0.90887 0.05801 0.17778 0.19523 1.17438 0.81398 0.75255 0.56953 0.90278 0.81737 0.89031 0.08070 0.21723 0.10762 1.17445 0.81419 0.75218 0.61014 0.79509 0.97187 0.80408 0.07827 0.14662 0.11885 1.17423 0.81440 0.72791 0.67553 0.93278 0.93155 0.85433 0.22321 0.22603 0.10596 1.17440 0.81408 0.75625 0.52533 0.90856 0.82547 0.87915 -0.00273 0.21127 0.07945 1.17440 0.81407 0.75556 0.52163 0.89848 0.81329 0.90039 -0.02138 0.14842 0.17826 1.17458 0.81400 0.75111 0.65947 0.77196 0.83662 0.90170 0.09766 0.21345 0.11949 1.17422 0.81441 0.72796 0.67550 0.88536 0.91167 0.92304 0.15027 0.18784 0.20995 0.49856 0.20642 0.51046 0.25268 0.51027 0.25872 0.50714 0.24090 0.50047 0.21614 0.47548 0.14115 0.51024 0.25525 0.51535 0.25292 0.50739 0.20855 0.51513 0.23818 0.51036 0.25448 0.51534 0.25386 0.50902 0.24847 0.50834 0.26011 0.50684 0.27326 0.51337 0.23495 0.51381 0.23790 0.50820 0.25945 0.50849 0.24529 0.50634 0.27097 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 I O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.098432 -0.238403 -0.256975 -0.255343 -0.305918 -0.299567 -0.422291 -0.176547 -0.402819 -0.535416 0.219966 0.308359 0.171342 0.266611 -0.256561 -0.341893 -0.326447 -0.265746 -0.665927 -0.171246 -0.183117 -0.340028 -0.660221 0.295013 0.236866 0.231013 0.251960 0.283391 0.383368 0.234507 0.231731 0.284062 0.246691 0.235162 0.230801 0.242507 0.231551 0.219905 0.251680 0.248294 0.232345 0.246221 0.222689 0.00000 -4.12721248e-01 -1.23737503e+00 1.88946542e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0490 -3.1451 4.8025 5.8358 -159.7832 -136.6115 -147.9796 -8.5158 -0.4925 -1.3456 -11.6584 11.5132 0.1452 -8.5158 -0.4925 -1.3456 -317.8674 -189.6047 127.9134 -132.1776 -36.7079 38.0854 -94.0264 -90.2193 49.3330 -37.3041 -10354.0189 -4385.5083 -2354.5548 -1291.9616 600.8814 -1389.0967 777.9618 524.3833 779.9726 -2331.8671 -2017.6146 -1016.1314 291.0316 156.9967 -383.4322 0 -1062.7169815 5.878E-9 3.143E-5 -8.6677335,8.5598138,0.1079197,-6.3313133,-0.3661706,-1.0004423 C01[X(C16H20I1N1O5)] -0.4127212 -1.237375 1.8894654 @ 0.000000451 -0.000005536 -0.000001622 0.000015818 0.000034217 -0.000002569 0.000088363 -0.000003174 0.000046146 0.000033183 -0.000002553 -0.000040251 0.000014400 -0.000009676 0.000084620 -0.000005374 0.000028043 0.000009514 0.000015309 -0.000020388 0.000112724 -0.000065398 -0.000003951 -0.000020911 -0.000003705 0.000039241 -0.000018601 -0.000076955 -0.000016340 0.000044047 0.000024003 -0.000110512 0.000100105 -0.000030818 0.000000982 -0.000178785 0.000048261 -0.000069132 -0.000037270 -0.000016822 0.000013224 0.000000925 -0.000012223 0.000030041 -0.000029684 0.000001310 -0.000001842 -0.000000795 -0.000000057 0.000005164 -0.000008340 -0.000024895 0.000015642 -0.000014171 0.000019914 -0.000005907 -0.000005089 0.000000445 -0.000007717 0.000003352 0.000003204 -0.000006250 0.000003849 0.000004565 -0.000004171 -0.000001808 -0.000025513 0.000006752 0.000005429 0.000004070 0.000016191 -0.000022566 -0.000013213 -0.000002266 -0.000025649 -0.000014674 0.000025329 -0.000008359 0.000012239 0.000010503 0.000020203 0.000004864 0.000020301 -0.000013827 -0.000035941 0.000023151 -0.000020322 0.000005440 0.000005777 0.000005282 0.000002274 0.000003951 0.000006116 0.000001784 -0.000003251 0.000000648 0.000000637 -0.000005814 0.000002894 0.000005220 0.000010323 0.000004278 0.000014417 0.000002918 0.000025103 0.000002236 -0.000000558 0.000003452 0.000001836 -0.000002658 0.000000215 0.000003029 0.000001812 -0.000002359 0.000003433 -0.000004472 -0.000001067 0.000001117 -0.000004314 -0.000002100 -0.000001769 -0.000003278 -0.000008129 -0.000000203 -0.000000096 -0.000012792 -0.000004263 0.000000295 -0.000001838 413.0793699999998 AuxInfo=1/0/N:23,19,18,15,16,17,20,21,9,10,14,22,8,12,13,11,1,7,5,6,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:43IOOO1O1O1NCCCC3C3C3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s10;s6s7;s13;s2;s14;s14;s3;s15;s16;s17;s1s20s21;s18;s8;s9;s9;s10;s10;s7;s15;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000291290 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H20INO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 413.0793699999998 0 1 AuxInfo=1/0/N:23,19,18,15,16,17,20,21,9,10,14,22,8,12,13,11,1,7,5,6,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:43IOOO1O1O1NCCCC3C3C3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s10;s6s7;s13;s2;s14;s14;s3;s15;s16;s17;s1s20s21;s18;s8;s9;s9;s10;s10;s7;s15;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21955.inp" -scrdir="/scratch/" chk=000291290-Freq.chk nprocshared=4 mem=3GB #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 000291290 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 43 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000299 0.000082 0.089163 0.026298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.338636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.5602155268 271 627 271 85 85 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.0793699999998 AuxInfo=1/0/N:23,19,18,15,16,17,20,21,9,10,14,22,8,12,13,11,1,7,5,6,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:43IOOO1O1O1NCCCC3C3C3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s10;s6s7;s13;s2;s14;s14;s3;s15;s16;s17;s1s20s21;s18;s8;s9;s9;s10;s10;s7;s15;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.860794 0.000000 9.853522 5.836565 0.000000 10.720886 2.329724 5.233634 0.000000 7.787949 4.295336 2.317621 4.584134 0.000000 7.185375 3.618924 6.994754 4.821430 5.062827 0.000000 7.269162 2.718206 4.747319 3.670454 2.783076 2.322940 0.000000 8.716379 2.432539 4.691138 2.473553 3.306128 2.815985 1.458750 0.000000 9.517421 3.737283 3.751801 2.891036 3.091173 4.065918 2.517456 1.555799 0.000000 9.933290 4.186316 2.388008 3.155158 2.494495 5.327826 3.328495 2.666613 1.551403 0.000000 9.491291 1.382501 5.092122 1.257342 3.908849 3.705195 2.516281 1.543182 2.552537 3.095855 0.000000 9.010396 4.595534 1.384329 4.222224 1.262659 5.627515 3.371040 3.359738 2.625633 1.519017 3.871262 0.000000 6.489324 3.322566 6.024013 4.667573 3.941255 1.276393 1.378970 2.472654 3.653259 4.661350 3.454627 4.671263 0.000000 4.981939 4.359120 6.486463 5.966909 4.234769 2.431057 2.460295 3.828382 4.845199 5.617623 4.726430 5.240507 1.509816 0.000000 9.861363 1.499398 6.735216 2.773205 5.432097 4.938774 4.205252 3.826058 4.975151 5.202413 2.454735 5.642366 4.747541 5.668967 0.000000 4.431271 5.342456 7.883922 7.070845 5.642955 2.819966 3.729332 4.966655 6.053970 6.960765 5.826242 6.643978 2.495248 1.417297 6.545793 0.000000 4.434506 4.848316 5.891777 6.402143 3.632821 3.734863 2.927390 4.384188 5.152468 5.558632 5.211610 4.810306 2.588691 1.419643 6.089674 2.443441 0.000000 9.444567 6.712162 1.501976 6.476591 2.761606 7.782995 5.518434 5.786039 5.041797 3.795128 6.198022 2.467743 6.673400 6.814952 7.574588 8.176042 5.933427 0.000000 10.128187 2.491164 6.318532 3.357153 5.266338 6.056759 4.836367 4.584640 5.465240 5.249999 3.238199 5.443809 5.594525 6.315190 1.530673 7.327614 6.404334 6.990322 0.000000 3.105233 6.513890 8.655095 8.337958 6.408255 4.229837 4.920310 6.251607 7.261786 8.035884 7.083716 7.516284 3.811603 2.462604 7.636582 1.410093 2.833460 8.726623 8.277419 0.000000 3.102573 6.112233 6.876277 7.775677 4.720930 4.890828 4.339152 5.796559 6.524406 6.849013 6.584265 5.945466 3.872379 2.460076 7.246769 2.824072 1.412656 6.655315 7.466682 2.459632 0.000000 2.155315 6.830680 8.199960 8.632467 6.008593 5.074622 5.149062 6.584925 7.448439 7.973125 7.394513 7.203002 4.334335 2.826636 7.934557 2.431295 2.437972 8.040910 8.326859 1.412627 1.412165 0.000000 9.088881 7.623265 2.491621 7.475869 3.366008 8.031275 5.936449 6.360549 5.536372 4.552812 7.076038 3.257721 6.922174 6.895442 8.658788 8.158921 5.955812 1.530058 8.234178 8.584873 6.510415 7.836148 0.000000 8.951376 2.886979 5.690566 2.925238 4.326144 2.286303 2.053020 1.111891 2.174170 3.568172 2.121868 4.383167 2.477895 3.974874 4.211352 4.869617 4.831329 6.812042 5.241639 6.241312 6.211441 6.797660 7.276106 0.000000 10.512025 4.150186 4.452618 2.756270 4.139844 4.555973 3.413226 2.156005 1.104465 2.134940 2.814580 3.506915 4.412133 5.731057 5.224569 6.846019 6.174512 5.853800 5.819507 8.119794 7.559055 8.416368 6.379434 2.379517 0.000000 9.124767 4.537125 3.926213 3.964515 3.208710 4.004948 2.663154 2.161767 1.105405 2.198090 3.488748 2.879570 3.578407 4.626866 5.886039 5.770252 4.924673 5.089676 6.412827 6.920375 6.228161 7.102050 5.270750 2.522285 1.779673 0.000000 10.779624 5.215200 2.406230 3.869571 3.296797 6.193342 4.316724 3.578489 2.182429 1.103805 4.035102 2.126813 5.597580 6.552689 6.163052 7.872793 6.473645 3.896186 6.174507 8.936551 7.724221 8.857203 4.536711 4.328369 2.382928 2.574468 0.000000 10.439930 3.769441 2.851204 2.464226 3.006275 5.663290 3.699313 2.877285 2.177926 1.108783 2.708077 2.135204 5.051695 6.068212 4.521683 7.408746 6.037377 4.206538 4.432673 8.511377 7.340814 8.467407 5.234030 3.803547 2.489376 3.101178 1.761095 0.000000 7.024682 3.119975 4.001080 4.017222 1.846156 3.261058 1.029077 2.116862 2.731990 3.064997 2.961824 2.673478 2.124919 2.666608 4.502374 4.068839 2.590944 4.605832 4.811166 5.058905 3.959154 4.999277 5.049662 2.959618 3.776047 2.852096 4.069744 3.483088 0.000000 10.820922 2.125577 7.113445 2.452130 6.048227 5.328524 4.752209 4.050425 5.065753 5.360067 2.573515 6.061404 5.325795 6.422963 1.104133 7.275167 6.953005 8.104429 2.191457 8.451532 8.174331 8.840848 9.209153 4.281676 5.077490 6.043653 6.206538 4.600729 5.157663 0.000000 9.548023 2.053550 7.612713 3.756990 6.091420 4.925816 4.595876 4.442524 5.760893 6.122897 3.264349 6.466298 4.840624 5.613793 1.101168 6.291069 6.126441 8.359511 2.197707 7.312980 7.170660 7.695951 9.380175 4.677673 6.052499 6.577958 7.123335 5.530040 4.961051 1.810912 0.000000 5.290789 5.398059 8.473336 7.058399 6.288708 2.429994 4.008285 5.019324 6.186997 7.275116 5.852605 7.174748 2.639296 2.157842 6.564233 1.094876 3.424330 8.916539 7.540435 2.186007 3.918641 3.434048 8.938235 4.685362 6.838190 5.925943 8.167203 7.689501 4.577993 7.175201 6.247621 0.000000 5.253192 4.562601 4.853358 5.888972 2.607277 4.125047 2.652160 4.019063 4.585488 4.735617 4.787627 3.830395 2.860593 2.202300 5.792319 3.450601 1.095468 4.862113 5.915635 3.928407 2.152813 3.416929 4.989431 4.687625 5.662055 4.435894 5.638886 5.207756 1.964239 6.646707 6.003458 4.345538 0.000000 8.722917 6.234346 2.127027 6.345805 2.431288 7.452104 5.182869 5.634153 5.182642 4.036721 5.939486 2.585671 6.275923 6.283313 7.042201 7.631272 5.301924 1.103728 6.383346 8.111126 5.954165 7.361742 2.191927 6.696350 6.089875 5.309629 4.410886 4.319254 4.198968 7.689779 7.743198 8.427898 4.217490 0.000000 10.422515 7.401288 2.055913 6.979524 3.739321 8.762577 6.469866 6.608442 5.793750 4.401450 6.862230 3.271208 7.675807 7.864175 8.117830 9.235815 6.979454 1.101295 7.385801 9.786310 7.676913 9.074520 2.197339 7.651003 6.493802 5.934854 4.342107 4.644937 5.578862 8.592823 8.955501 9.969108 5.897123 1.810516 0.000000 10.611429 2.805395 5.578058 2.899938 4.890254 6.355233 4.859403 4.417944 5.002583 4.559852 3.074388 4.837395 5.835502 6.649972 2.182255 7.788941 6.660563 6.342471 1.102969 8.781781 7.791576 8.769853 7.659702 5.183612 5.297451 6.007989 5.385400 3.628262 4.745889 2.513227 3.110853 8.034748 6.026185 5.854825 6.643808 0.000000 9.270628 2.718214 6.123653 4.028912 4.862930 5.988374 4.648751 4.728096 5.645817 5.367504 3.629666 5.257451 5.350740 5.825153 2.182767 6.842725 5.735348 6.584933 1.103546 7.656823 6.678210 7.571390 7.784221 5.474630 6.186823 6.483510 6.353859 4.687102 4.462521 3.107348 2.552002 7.189920 5.241430 5.843634 7.029018 1.797285 0.000000 10.911699 3.444889 7.269683 4.172238 6.329222 6.981866 5.911216 5.626296 6.502598 6.259446 4.214731 6.477762 6.596612 7.284452 2.168392 8.216243 7.383577 7.900445 1.105811 9.124669 8.377548 9.186019 9.200663 6.211570 6.776070 7.477379 7.131724 5.372740 5.906520 2.558232 2.536021 8.391534 6.931680 7.275579 8.207675 1.788355 1.789686 0.000000 3.175563 7.349640 9.731935 9.209105 7.490678 4.867139 5.875973 7.143052 8.192172 9.047070 7.958626 8.582083 4.672322 3.451868 8.414078 2.177126 3.927019 9.810767 9.133441 1.093562 3.451816 2.184543 9.630514 7.017834 8.996059 7.828539 9.938966 9.519067 6.096289 9.198734 7.995042 2.526038 5.021941 9.199482 10.873302 9.697946 8.535457 9.932009 0.000000 3.168151 6.712576 6.767488 8.294225 4.781804 5.863959 5.001456 6.429526 7.009691 7.112487 7.160814 6.018313 4.761649 3.449802 7.781170 3.917726 2.177082 6.311492 7.799709 3.450872 1.093654 2.182474 6.106949 6.972760 8.086548 6.722551 7.939773 7.601122 4.428850 8.745587 7.764837 5.012264 2.469988 5.559428 7.280134 8.062868 6.930019 8.689593 4.356668 0.000000 9.950365 8.199207 2.724031 7.776717 4.048403 8.503303 6.469037 6.717815 5.677025 4.692744 7.492285 3.654526 7.482358 7.584644 9.255375 8.837385 6.764558 2.183369 8.887822 9.330601 7.382238 8.662461 1.103387 7.570412 6.387947 5.340441 4.418026 5.441264 5.676756 9.704472 10.037939 9.547335 5.832627 3.108435 2.548944 8.230869 8.542229 9.858652 10.357996 7.044797 0.000000 8.169985 7.196564 2.803191 7.249412 2.923789 7.196037 5.229931 5.811011 5.105054 4.396001 6.696230 3.096527 6.086133 5.972327 8.354059 7.185319 5.050843 2.184117 8.090466 7.590025 5.594944 6.874882 1.102924 6.656298 6.028683 4.697154 4.528564 5.199779 4.372951 8.943271 8.998828 7.969267 4.160966 2.520317 3.112292 7.624087 7.609400 9.110205 8.619039 5.263747 1.795808 0.000000 9.083203 8.422110 3.445626 8.424517 4.172454 8.842716 6.770972 7.315573 6.586621 5.595219 7.988477 4.231304 7.681641 7.478874 9.408011 8.685809 6.395875 2.166782 8.883662 8.954930 6.738633 8.060931 1.105721 8.245413 7.458584 6.319814 5.612725 6.209868 5.833153 10.026048 10.082132 9.542464 5.462281 2.554394 2.538066 8.350341 8.338054 9.809326 9.982497 6.168698 1.788622 1.787879 0.000000 C16H20INO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.0793699999998 AuxInfo=1/0/N:23,19,18,15,16,17,20,21,9,10,14,22,8,12,13,11,1,7,5,6,4,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:43IOOO1O1O1NCCCC3C3C3C3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s10;s6s7;s13;s2;s14;s14;s3;s15;s16;s17;s1s20s21;s18;s8;s9;s9;s10;s10;s7;s15;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2407493 0.0713311 0.0612903 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= 15753 NPrTT= 79531 LenC2= 13680 LenP2D= 42014. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 7.93D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1062.23198942266 -1061.48869092904 0.743298493622 -1062.19766124829 -0.708970319257 -1062.56482712027 -0.367165871975 -1062.63982625683 -0.074999136561 -1062.70869238813 -0.068866131297 -1062.71541404684 -0.006721658708 -1062.71673654160 -0.001322494761 -1062.71692209200 -0.000185550404 -1062.71695276961 -0.000030677611 -1062.71695742944 -0.000004659830 -1062.71695767951 -0.000000250068 -1062.71695778642 -0.000000106912 -1062.71695780615 -0.000000019725 -1062.71695781194 -0.000000005790 -1062.71695781293 -0.000000000994 -1062.71695781300 -0.000000000066 -1062.71695781301 -0.000000000018 -1062.71695781 18 1.049720861755e+03 -6.264492568176e+03 2.258494533081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 242659 IEndB= 242659 NGot= 402653184 MDV= 402500878 LenX= 402500878 LenY= 402426996 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652479 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 5.34D+02 1.15D+01. AX will form 132 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.94D+02 3.21D+00. 129 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 4.17D-01 1.57D-01. 129 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 2.92D-04 2.89D-03. 87 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 5.44D-08 5.49D-05. 8 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 5.15D-12 3.59D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.62D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 616 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.812 -10.390 207.192 -17.465 24.817 157.412 527.696 -2.728 355.054 -44.157 78.856 263.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6536.500S 2018-04-27T14:27:58.000+02:00 -18.82689 -18.81006 -18.78693 -18.76568 -18.72452 -14.01402 -10.05443 -10.03279 -9.99550 -9.97359 -9.96070 -9.95990 -9.95892 -9.92949 -9.92552 -9.92414 -9.92268 -9.92226 -9.92171 -9.91444 -9.90897 -9.89871 -1.03089 -1.01335 -0.95203 -0.93793 -0.93456 -0.84307 -0.79477 -0.74722 -0.72219 -0.70820 -0.70606 -0.69041 -0.67219 -0.63657 -0.61915 -0.59603 -0.57496 -0.56318 -0.55646 -0.53148 -0.51718 -0.50372 -0.49121 -0.47543 -0.45833 -0.45285 -0.44396 -0.43019 -0.42489 -0.41889 -0.41448 -0.41242 -0.40432 -0.39649 -0.39151 -0.38972 -0.38636 -0.37451 -0.36632 -0.36101 -0.35830 -0.35365 -0.34775 -0.34226 -0.33691 -0.33271 -0.32951 -0.32086 -0.31878 -0.31239 -0.31009 -0.30790 -0.29481 -0.27971 -0.26280 -0.26096 -0.25608 -0.24338 -0.23918 -0.23743 -0.21471 -0.20586 -0.19976 -0.07510 -0.06982 -0.06832 -0.05298 -0.04982 0.01134 0.03289 0.03908 0.04619 0.04963 0.05087 0.06819 0.07864 0.08783 0.09654 0.09742 0.10140 0.10599 0.10936 0.11654 0.11934 0.13117 0.13310 0.13942 0.14258 0.14773 0.15140 0.15387 0.15910 0.16173 0.16559 0.16841 0.17285 0.17592 0.18141 0.18460 0.18844 0.19199 0.20035 0.20276 0.20927 0.21593 0.22584 0.22916 0.23756 0.24097 0.25027 0.25509 0.25735 0.26278 0.26535 0.27053 0.27529 0.27989 0.28283 0.28419 0.28914 0.30186 0.30312 0.31236 0.31929 0.32379 0.33271 0.33918 0.34761 0.35198 0.35493 0.35862 0.36772 0.37347 0.37862 0.38314 0.38857 0.39510 0.39700 0.40413 0.41284 0.42245 0.42543 0.43112 0.44168 0.44907 0.45101 0.46564 0.46997 0.47914 0.47965 0.48812 0.49256 0.49819 0.51086 0.52126 0.52607 0.53829 0.55753 0.57602 0.61028 0.61705 0.63169 0.64225 0.65001 0.67565 0.68754 0.70350 0.70942 0.74303 0.75093 0.76143 0.77381 0.78208 0.79794 0.80423 0.82125 0.82513 0.84280 0.84681 0.86680 0.87524 0.88277 0.88547 0.90184 0.91383 0.92691 0.92902 0.93884 0.96217 0.96511 0.97682 0.98630 0.99580 1.01204 1.01529 1.02613 1.03686 1.05862 1.06374 1.07024 1.07354 1.07608 1.08895 1.09320 1.10042 1.11841 1.12783 1.13508 1.19230 1.20483 1.21179 1.23809 1.24339 1.27458 1.29167 1.31577 1.37838 1.42356 1.42910 1.45918 1.55039 1.67768 1.68601 1.70594 1.73254 1.78923 12.89529 22.27737 22.36499 22.41949 22.47045 22.48292 22.49525 22.55741 22.56679 22.58087 22.59854 22.60846 22.62532 22.65790 22.66164 22.68988 22.77259 31.54646 41.48488 41.50554 41.53396 41.55242 41.58567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 I O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.098378 -0.238367 -0.256998 -0.255326 -0.306018 -0.299515 -0.422271 -0.176572 -0.402823 -0.535346 0.219923 0.308519 0.171141 0.266572 -0.256489 -0.341970 -0.326313 -0.265581 -0.666052 -0.171162 -0.183162 -0.339993 -0.660271 0.295027 0.236851 0.231004 0.251917 0.283351 0.383442 0.234505 0.231717 0.284078 0.246639 0.235107 0.230773 0.242559 0.231574 0.219923 0.251665 0.248317 0.232343 0.246218 0.222685 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 23 I O O O O O N C C C C C C C C C C C C C C C C 0.098378 -0.238367 -0.256998 -0.255326 -0.306018 -0.299515 -0.038829 0.118455 0.065032 -0.000078 0.219923 0.308519 0.171141 0.266572 0.209733 -0.057892 -0.079674 0.200299 0.028005 0.080503 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