Gaussian 09 GINC-KIMIK2035 CBGUSER 000096105 EM64L-G09RevD.01 27-Jun-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 243.97416099999992 0 1 AuxInfo=1/0/N:8,13,14,9,10,11,12,1,2,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:13.1,14.4/rA:30ClClP4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s6s8;s7s8;s5;s5;s1s11;s2s12;s8;s8;s9;s9;s10;s10;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4080.inp" -scrdir="/scratch/" chk=000096105.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096105 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 35 35 31 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 1 0 2 2 2 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 (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 1 2 3 3 3 3 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 13 14 4 5 6 7 11 12 9 21 10 22 9 10 15 16 17 18 19 20 13 23 24 14 25 26 27 28 29 30 1.7811 1.7812 1.5111 1.6603 1.674 1.674 1.4614 1.4614 1.4669 1.0197 1.4667 1.0204 1.5339 1.5341 1.0977 1.0962 1.0957 1.0951 1.0951 1.0957 1.5188 1.0976 1.0952 1.5187 1.0944 1.0951 1.0948 1.0905 1.093 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 11 3 3 9 3 3 10 9 9 9 10 10 15 6 6 6 8 8 17 7 7 7 8 8 19 5 5 5 13 13 23 5 5 5 14 14 25 1 1 1 11 11 27 2 2 2 12 12 29 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 7 6 7 7 11 12 12 9 21 21 10 22 22 10 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 114.1416 114.0534 114.0563 105.3709 105.3611 102.716 116.6086 116.616 109.8009 115.3388 115.5545 107.8771 115.3505 114.2524 107.8396 112.6767 109.5655 109.0259 109.5548 109.0296 106.8135 110.7797 109.7179 109.0827 110.3397 109.2092 107.6444 110.7709 109.3278 109.3412 109.9991 110.1231 107.2039 110.3318 108.0804 113.175 107.3279 112.769 104.7311 110.3395 110.9168 111.8295 109.3819 111.6894 102.4315 111.3404 107.4447 103.5202 111.4955 113.94 108.6246 111.3485 106.4729 103.9764 111.9593 113.9257 108.608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 12 12 12 3 3 3 11 11 11 3 3 3 21 21 21 3 3 3 22 22 22 10 10 10 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 12 11 12 11 12 9 21 9 21 9 21 10 22 10 22 10 22 13 23 24 13 23 24 14 25 26 14 25 26 8 17 18 8 17 18 8 19 20 8 19 20 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 -54.0959 78.3446 -180.0 -47.5595 71.8045 -155.755 72.9607 -54.1169 -161.0808 71.8416 -50.9803 -178.0579 -72.949 161.23 161.0979 35.2769 50.9901 -74.8309 -167.5725 -50.5012 65.0126 56.9536 174.025 -70.4612 -78.5095 42.8616 156.5247 56.9606 178.3318 -68.0051 57.0894 -64.9786 177.3307 -172.0488 65.8832 -51.8075 -57.0926 -178.4688 64.4472 71.9544 -49.4219 -166.5058 -58.0436 63.66 -178.2095 64.1972 -174.0992 -55.9687 -179.2335 -57.5299 60.6006 58.0411 179.0209 -63.0376 -64.2058 56.774 174.7155 179.2289 -59.7913 58.1502 -179.7426 60.2722 -63.1218 62.7207 -57.2645 179.3415 -52.1036 -172.0888 64.5172 -179.7456 61.1854 -62.545 57.9757 -61.0933 175.1763 -54.7 -173.7691 62.5005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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 30 30 30 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= 8256 NPrTT= 39120 LenC2= 7369 LenP2D= 23187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.42D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00215 0.00354 0.00430 0.00504 0.00552 0.00668 0.00672 0.00976 0.01228 0.01893 0.03270 0.03693 0.04706 0.04741 0.05074 0.05171 0.05460 0.05584 0.05656 0.05681 0.05784 0.05976 0.06023 0.06131 0.07495 0.07673 0.08072 0.09109 0.09148 0.09192 0.09428 0.09791 0.09932 0.10518 0.11502 0.12409 0.12669 0.12785 0.13498 0.14332 0.15480 0.16056 0.16275 0.16292 0.17142 0.17907 0.20439 0.21139 0.21869 0.22344 0.22564 0.24793 0.25555 0.26096 0.27772 0.28396 0.28616 0.30662 0.30947 0.33429 0.33933 0.33972 0.34119 0.34176 0.34198 0.34220 0.34248 0.34312 0.34349 0.34402 0.34508 0.34590 0.34750 0.34909 0.35305 0.36823 0.38303 0.39236 0.40607 0.44404 0.45287 0.48220 0.66474 RFO step: Lambda=-1.19141795D-07. 1 2 3 0.00262863 0.00000424 0.00000000 0.00000255 0.00000070 0.00000070 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 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 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 3.57908 3.58275 3.03319 3.31188 3.31851 3.29552 2.79537 2.78746 2.81203 1.93859 2.80562 1.93447 2.91043 2.91232 2.08845 2.09058 2.10248 2.08902 2.08918 2.10191 2.90511 2.08455 2.08952 2.90657 2.08683 2.09122 2.07824 2.08030 2.07669 2.07964 1.88778 2.04965 2.08501 1.86498 1.82268 1.73059 2.08363 2.11811 2.08133 2.13842 1.96543 2.00002 2.16060 1.98974 2.01882 1.94586 1.91103 1.90150 1.91434 1.90046 1.88971 1.93241 1.95575 1.87264 1.91119 1.91494 1.87547 1.93491 1.87402 1.95288 1.91563 1.91049 1.87444 1.92467 1.91730 1.90702 1.90191 1.92148 1.89115 1.93438 1.90631 1.91521 1.91476 1.91725 1.87495 1.91173 1.84753 1.84267 1.94274 1.96542 1.94692 1.90749 1.85344 1.84055 1.94261 1.96890 1.94399 0.07537 -3.08238 -2.14654 0.97890 2.31354 -0.84421 1.69074 -0.80772 -2.46981 1.31491 -0.58108 -3.07954 -1.68313 0.94008 2.48820 -1.17177 0.56544 -3.09453 -1.57574 0.52080 2.59323 1.58166 -2.60498 -0.53255 -1.65171 0.45986 2.51094 1.47375 -2.69787 -0.64679 0.89467 -1.24464 2.98395 -2.90152 1.24236 -0.81223 -0.85660 -2.94901 1.28159 2.81112 0.71870 -1.33388 -1.07944 1.08560 3.14003 1.04217 -3.07598 -1.02154 3.10587 -1.01227 1.04216 1.05528 3.12266 -1.10735 -1.06441 1.00297 3.05615 -3.12943 -1.06204 0.99114 -3.01705 1.22905 -0.97229 1.16034 -0.87675 -3.07808 -0.91148 -2.94857 1.13328 -3.10472 1.13681 -1.06322 1.07190 -0.96975 3.11340 -0.98538 -3.02703 1.05611 -0.00001 0.00002 0.00005 -0.00005 -0.00002 -0.00005 0.00012 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00030 0.00037 -0.00020 -0.00033 0.00032 0.00015 0.00032 -0.00016 0.00028 0.00009 0.00015 0.00001 -0.00007 -0.00011 -0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00013 -0.00008 -0.00005 -0.00010 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00016 -0.00010 0.00016 0.00030 -0.00035 -0.00019 -0.00048 0.00035 0.00012 -0.00073 -0.00025 -0.00058 -0.00061 -0.00020 -0.00015 0.00003 0.00011 -0.00013 -0.00010 0.00007 0.00002 0.00007 -0.00006 -0.00015 0.00008 0.00000 0.00006 -0.00023 -0.00001 0.00017 0.00005 -0.00002 0.00005 -0.00035 0.00001 -0.00004 -0.00003 0.00018 0.00024 -0.00020 -0.00025 0.00012 0.00005 0.00013 0.00015 0.00005 -0.00011 -0.00010 0.00003 0.00003 0.00009 0.00002 -0.00016 -0.00013 0.00022 0.00005 -0.00004 0.00108 0.00096 0.00091 0.00079 0.00115 0.00103 -0.00212 0.00049 -0.00174 0.00088 -0.00211 0.00051 0.00283 0.00080 0.00280 0.00077 0.00263 0.00060 0.00117 0.00091 0.00119 0.00128 0.00103 0.00130 -0.00009 -0.00031 -0.00021 -0.00021 -0.00043 -0.00033 0.00104 0.00093 0.00099 -0.00151 -0.00162 -0.00157 -0.00187 -0.00180 -0.00194 0.00021 0.00028 0.00014 -0.00002 0.00000 0.00012 -0.00005 -0.00002 0.00010 -0.00004 -0.00001 0.00010 0.00028 0.00016 0.00024 0.00019 0.00007 0.00015 0.00019 0.00007 0.00015 0.00017 0.00026 0.00009 0.00039 0.00048 0.00032 0.00002 0.00010 -0.00006 0.00058 0.00063 0.00046 0.00098 0.00104 0.00087 0.00069 0.00074 0.00058 0.00001 0.00005 0.00010 -0.00004 0.00012 0.00000 0.00009 0.00014 0.00010 0.00004 -0.00002 0.00002 0.00003 0.00013 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00015 -0.00005 0.00003 -0.00016 0.00004 -0.00003 0.00001 0.00005 -0.00007 -0.00036 -0.00005 -0.00006 -0.00041 0.00014 0.00001 0.00002 -0.00006 -0.00002 0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00013 0.00006 0.00012 -0.00003 0.00011 0.00008 -0.00027 0.00014 -0.00001 -0.00006 0.00001 0.00032 -0.00014 0.00000 -0.00017 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00007 -0.00001 -0.00001 0.00003 -0.00010 -0.00004 0.00014 0.00014 -0.00007 0.00022 0.00001 0.00029 0.00008 -0.00132 -0.00055 -0.00129 -0.00052 -0.00129 -0.00052 0.00152 0.00099 0.00127 0.00074 0.00144 0.00091 0.00070 0.00099 0.00080 0.00091 0.00120 0.00101 0.00105 0.00126 0.00134 0.00084 0.00104 0.00113 0.00064 0.00070 0.00067 -0.00014 -0.00008 -0.00011 -0.00092 -0.00098 -0.00087 -0.00041 -0.00048 -0.00036 0.00012 0.00008 0.00008 0.00012 0.00007 0.00007 0.00008 0.00003 0.00003 0.00003 0.00005 0.00012 0.00008 0.00010 0.00017 0.00005 0.00006 0.00013 0.00046 0.00051 0.00043 0.00021 0.00026 0.00017 0.00020 0.00025 0.00016 0.00033 0.00041 0.00033 -0.00007 0.00001 -0.00007 0.00005 0.00013 0.00005 0.00031 0.00043 -0.00010 -0.00037 0.00044 0.00015 0.00041 -0.00002 0.00037 0.00012 0.00012 0.00003 -0.00004 0.00002 -0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00012 -0.00004 -0.00009 -0.00010 -0.00001 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00031 -0.00016 0.00019 0.00014 -0.00031 -0.00022 -0.00046 0.00040 0.00006 -0.00108 -0.00030 -0.00064 -0.00102 -0.00006 -0.00014 0.00006 0.00004 -0.00015 -0.00008 0.00011 0.00002 0.00005 -0.00007 -0.00011 0.00005 0.00001 0.00007 -0.00024 -0.00003 0.00004 0.00012 0.00010 0.00002 -0.00024 0.00009 -0.00030 0.00010 0.00018 0.00018 -0.00019 0.00007 -0.00002 0.00005 -0.00003 0.00013 0.00004 -0.00013 -0.00014 0.00000 0.00006 0.00016 0.00001 -0.00017 -0.00010 0.00012 0.00001 0.00010 0.00122 0.00089 0.00113 0.00080 0.00144 0.00111 -0.00344 -0.00006 -0.00302 0.00036 -0.00340 -0.00002 0.00435 0.00179 0.00407 0.00151 0.00407 0.00151 0.00187 0.00191 0.00200 0.00219 0.00222 0.00231 0.00096 0.00094 0.00113 0.00063 0.00061 0.00080 0.00168 0.00163 0.00166 -0.00166 -0.00170 -0.00168 -0.00279 -0.00278 -0.00281 -0.00020 -0.00019 -0.00022 0.00010 0.00008 0.00020 0.00007 0.00005 0.00017 0.00003 0.00001 0.00013 0.00032 0.00021 0.00036 0.00028 0.00017 0.00033 0.00024 0.00013 0.00028 0.00063 0.00077 0.00052 0.00060 0.00074 0.00049 0.00022 0.00036 0.00010 0.00091 0.00104 0.00080 0.00091 0.00104 0.00080 0.00074 0.00087 0.00063 3.57939 3.58317 3.03309 3.31151 3.31895 3.29567 2.79578 2.78744 2.81240 1.93871 2.80574 1.93450 2.91040 2.91233 2.08841 2.09059 2.10247 2.08901 2.08913 2.10191 2.90499 2.08451 2.08943 2.90647 2.08682 2.09117 2.07822 2.08029 2.07667 2.07964 1.88809 2.04949 2.08519 1.86512 1.82237 1.73037 2.08316 2.11852 2.08139 2.13734 1.96513 1.99938 2.15958 1.98969 2.01868 1.94592 1.91108 1.90135 1.91427 1.90057 1.88973 1.93246 1.95568 1.87253 1.91123 1.91495 1.87554 1.93467 1.87400 1.95291 1.91574 1.91060 1.87446 1.92443 1.91739 1.90672 1.90202 1.92166 1.89133 1.93419 1.90638 1.91519 1.91481 1.91722 1.87508 1.91176 1.84740 1.84254 1.94274 1.96548 1.94708 1.90750 1.85327 1.84045 1.94273 1.96891 1.94410 0.07659 -3.08149 -2.14541 0.97970 2.31497 -0.84310 1.68730 -0.80778 -2.47284 1.31527 -0.58448 -3.07956 -1.67879 0.94186 2.49227 -1.17026 0.56951 -3.09302 -1.57387 0.52271 2.59522 1.58385 -2.60275 -0.53024 -1.65075 0.46080 2.51207 1.47438 -2.69726 -0.64599 0.89635 -1.24300 2.98561 -2.90317 1.24066 -0.81391 -0.85939 -2.95179 1.27878 2.81092 0.71851 -1.33410 -1.07934 1.08568 3.14023 1.04224 -3.07593 -1.02138 3.10591 -1.01226 1.04229 1.05559 3.12287 -1.10698 -1.06413 1.00315 3.05648 -3.12919 -1.06191 0.99142 -3.01642 1.22982 -0.97177 1.16094 -0.87601 -3.07759 -0.91126 -2.94822 1.13339 -3.10381 1.13785 -1.06243 1.07282 -0.96871 3.11420 -0.98464 -3.02617 1.05674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000016 0.008783 0.002629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.254605e-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 1 2 3 3 3 3 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 13 14 4 5 6 7 11 12 9 21 10 22 9 10 15 16 17 18 19 20 13 23 24 14 25 26 27 28 29 30 1.894 1.8959 1.6051 1.7526 1.7561 1.7439 1.4792 1.4751 1.4881 1.0259 1.4847 1.0237 1.5401 1.5411 1.1052 1.1063 1.1126 1.1055 1.1055 1.1123 1.5373 1.1031 1.1057 1.5381 1.1043 1.1066 1.0998 1.1008 1.0989 1.1005 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 11 3 3 9 3 3 10 9 9 9 10 10 15 6 6 6 8 8 17 7 7 7 8 8 19 5 5 5 13 13 23 5 5 5 14 14 25 1 1 1 11 11 27 2 2 2 12 12 29 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 7 6 7 7 11 12 12 9 21 21 10 22 22 10 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 108.1616 117.436 119.4621 106.8552 104.4321 99.1555 119.3831 121.359 119.2515 122.5226 112.6108 114.593 123.793 114.004 115.6697 111.4898 109.4941 108.9479 109.6838 108.8884 108.2725 110.7188 112.056 107.2945 109.503 109.7178 107.4567 110.8624 107.3737 111.8916 109.7572 109.4633 107.3976 110.2754 109.853 109.2641 108.9717 110.0926 108.3551 110.832 109.2236 109.7332 109.7075 109.8502 107.4264 109.5339 105.8556 105.5773 111.3108 112.6105 111.5505 109.2914 106.1943 105.4559 111.3035 112.8094 111.3826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 12 12 12 3 3 3 11 11 11 3 3 3 21 21 21 3 3 3 22 22 22 10 10 10 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 12 11 12 11 12 9 21 9 21 9 21 10 22 10 22 10 22 13 23 24 13 23 24 14 25 26 14 25 26 8 17 18 8 17 18 8 19 20 8 19 20 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 4.3181 -176.6075 -122.9877 56.0867 132.5559 -48.3698 96.8724 -46.2792 -141.5097 75.3386 -33.2932 -176.4449 -96.4365 53.8626 142.5634 -67.1375 32.3974 -177.3036 -90.2835 29.8398 148.581 90.6225 -149.2543 -30.5131 -94.6358 26.3478 143.8662 84.4398 -154.5766 -37.0582 51.2606 -71.3125 170.9677 -166.2447 71.1823 -46.5376 -49.0794 -168.9661 73.4296 161.0653 41.1786 -76.4257 -61.8474 62.2001 179.9106 59.7119 -176.2407 -58.5302 177.9535 -57.9991 59.7114 60.4629 178.9153 -63.4462 -60.9862 57.4662 175.1047 -179.303 -60.8506 56.7879 -172.8643 70.4191 -55.7079 66.4828 -50.2338 -176.3608 -52.224 -168.9406 64.9324 -177.8873 65.1345 -60.9183 61.4156 -55.5627 178.3846 -56.4581 -173.4363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.97416099999992 AuxInfo=1/0/N:8,13,14,9,10,11,12,1,2,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:13.1,14.4/rA:30ClClP4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s6s8;s7s8;s5;s5;s1s11;s2s12;s8;s8;s9;s9;s10;s10;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.785208 0.000000 5.377673 4.884478 0.000000 5.760009 4.915737 1.511129 0.000000 4.041184 4.041307 1.660289 2.663141 0.000000 6.681799 5.019056 1.673998 2.673550 2.651836 0.000000 5.667991 6.449318 1.673965 2.673565 2.651637 2.614969 0.000000 7.976698 7.460268 3.070378 3.924651 4.365800 2.470064 2.469923 0.000000 7.927362 6.348098 2.656276 3.332053 3.981683 1.466876 2.971251 1.533929 0.000000 7.114440 7.504326 2.656277 3.332064 3.981512 2.971482 1.466706 1.534083 2.553583 0.000000 2.729092 4.472322 2.658155 3.177637 1.461412 4.017518 3.256337 5.436322 5.241763 4.697729 0.000000 4.472095 2.729197 2.658244 3.388708 1.461391 3.012756 3.970818 5.222954 4.477424 5.155618 2.391304 0.000000 1.781147 4.623570 3.978521 4.649562 2.446368 5.072351 4.459973 6.551193 6.386698 5.923560 1.518756 2.820313 0.000000 4.623539 1.781169 3.295261 3.339412 2.446423 3.856625 4.812267 6.143781 5.227635 5.951233 2.820500 1.518702 3.358416 0.000000 7.920746 7.619319 3.468326 4.610434 4.420304 2.753482 2.753263 1.097713 2.164643 2.164641 5.528354 5.233738 6.436901 6.366757 0.000000 9.015410 8.406729 4.065629 4.711400 5.441323 3.407871 3.407763 1.096229 2.156619 2.156801 6.480838 6.274770 7.628810 7.131331 1.761490 0.000000 8.300040 6.498666 2.924110 3.069051 4.437151 2.106348 3.383722 2.172961 1.095660 2.837190 5.575577 4.919201 6.859839 5.378388 3.073835 2.479688 0.000000 8.727607 6.665667 3.598154 4.307728 4.721433 2.097951 3.955101 2.158154 1.095124 3.489688 6.079403 4.980543 7.101353 5.784039 2.461306 2.482137 1.768377 0.000000 7.457345 8.454031 3.600422 4.303118 4.726635 3.962960 2.100854 2.168336 3.496354 1.095071 5.279872 5.990455 6.394766 6.863910 2.478437 2.488909 3.829540 4.308484 0.000000 7.481077 7.673570 2.914066 3.058218 4.428307 3.373947 2.101488 2.170373 2.829015 1.095690 5.033311 5.563305 6.401883 6.106721 3.072315 2.480555 2.673110 3.821662 1.763374 0.000000 6.996457 4.382946 2.305364 2.951952 3.002313 1.019692 3.560517 3.340181 2.027270 3.933758 4.384039 2.877760 5.359073 3.505769 3.629472 4.158651 2.410032 2.311195 4.954099 4.201774 0.000000 5.489119 6.679541 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AuxInfo=1/0/N:8,13,14,9,10,11,12,1,2,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:13.1,14.4/rA:30ClClP4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s6s8;s7s8;s5;s5;s1s11;s2s12;s8;s8;s9;s9;s10;s10;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106017 0.000000 5.262245 5.292574 0.000000 4.881555 6.684434 1.605094 0.000000 4.150449 4.155023 1.752569 2.720564 0.000000 6.687087 5.017035 1.756078 2.873601 2.817811 0.000000 6.168125 5.537175 1.743915 2.893281 2.763369 2.664508 0.000000 8.331545 5.675319 3.234330 4.478278 4.368387 2.491575 2.491786 0.000000 8.046406 5.794499 2.847449 3.859124 4.131795 1.488061 2.992726 1.540135 0.000000 7.642984 6.210804 2.850544 3.891768 4.094823 3.005512 1.484668 1.541131 2.546788 0.000000 2.810257 4.959572 2.793500 2.989877 1.479244 3.971171 3.992965 5.776203 5.382048 5.398510 0.000000 4.948013 2.808373 2.817429 4.107468 1.475059 3.350518 3.216128 4.391704 4.455133 4.348039 2.548799 0.000000 1.893967 5.870484 3.561045 3.514552 2.475396 5.082216 4.303282 6.501610 6.358795 5.785697 1.537317 3.353221 0.000000 5.783499 1.895908 3.641813 4.906838 2.480967 3.490324 4.325173 4.804376 4.589545 5.211672 3.302575 1.538088 4.466921 0.000000 8.255531 4.742124 3.486628 4.951419 4.187757 2.736973 2.751545 1.105159 2.174719 2.178034 5.658522 3.848562 6.422387 4.144005 0.000000 9.410866 6.506034 4.279751 5.399231 5.474232 3.439088 3.437951 1.106287 2.168497 2.168598 6.876182 5.455186 7.575090 5.795954 1.792183 0.000000 8.407284 6.870169 3.224852 3.810821 4.768574 2.166922 3.396954 2.180366 1.112582 2.807976 5.882455 5.328479 6.776155 5.561666 3.092869 2.487605 0.000000 8.775425 5.752711 3.743734 4.768010 4.791897 2.101055 3.994008 2.177823 1.105464 3.501818 6.024888 4.927112 7.143363 4.724146 2.498689 2.498576 1.788240 0.000000 8.123127 6.431747 3.737677 4.806831 4.721727 3.996157 2.099214 2.179265 3.501931 1.105544 6.034601 4.742713 6.243712 5.701059 2.496326 2.506723 3.814720 4.335311 0.000000 8.030517 7.240520 3.247390 3.867245 4.752552 3.434337 2.161674 2.180501 2.817826 1.112280 5.916573 5.249035 6.244909 6.109565 3.094163 2.478963 2.620999 3.816379 1.787384 0.000000 6.730914 5.253031 2.349771 3.068187 3.158237 1.025857 3.607041 3.406838 2.130095 4.001674 4.035333 3.790897 5.321384 3.623078 3.625503 4.253405 2.598990 2.379813 5.013835 4.320331 0.000000 5.828110 5.987725 2.354058 3.160306 3.044182 3.615468 1.023675 3.402053 4.002503 2.137491 4.054532 3.519872 3.984211 4.849520 3.607112 4.253337 4.317711 5.015308 2.366155 2.637854 4.501540 0.000000 3.030709 5.747660 2.832719 2.518307 2.124451 3.915279 4.322203 5.982719 5.343152 5.640890 1.103095 3.414194 2.163973 3.953635 6.031703 7.049689 5.677626 5.980699 6.416627 5.986291 3.777902 4.471035 0.000000 2.915189 4.515607 3.667907 4.004057 2.118977 4.543190 4.848257 6.414551 5.990045 6.211559 1.105726 2.647553 2.180344 3.004864 6.147485 7.517592 6.599219 6.483392 6.812446 6.823728 4.484289 4.962754 1.790989 0.000000 5.773982 2.989698 2.845432 4.331663 2.113748 3.249828 2.648908 3.630198 4.032730 3.573309 3.427100 1.104301 4.032618 2.175025 2.991518 4.638807 4.947368 4.544140 3.814673 4.579459 3.934077 2.999465 4.227771 3.703901 0.000000 4.527035 2.946166 3.669385 4.778991 2.121958 4.429230 3.921627 5.344952 5.527420 5.135345 2.686593 1.106626 3.098375 2.178592 4.759023 6.388199 6.377019 6.022193 5.379006 6.042892 4.849255 3.967443 3.734063 2.585250 1.782151 0.000000 2.436130 6.623454 3.364481 2.999376 2.832452 5.049678 3.977725 6.318933 6.203091 5.413943 2.191275 3.920832 1.099757 5.144949 6.410059 7.341550 6.462910 7.097981 5.883780 5.707458 5.361388 3.536523 2.457736 3.095842 4.394729 3.839596 0.000000 2.432852 5.501671 3.992619 4.279163 2.736003 5.470771 4.365459 6.576615 6.663238 5.829512 2.208283 3.145653 1.100850 4.394531 6.358602 7.635446 7.189978 7.434045 6.108953 6.419278 5.841006 3.934171 3.100881 2.587351 3.718830 2.587636 1.819545 0.000000 6.486805 2.442188 3.436786 4.750403 2.796938 2.776178 4.178942 4.157556 3.756609 4.829317 3.801727 2.191245 5.091725 1.098939 3.555029 5.089631 4.752411 3.737627 5.430525 5.670706 2.835652 4.898459 4.223212 3.682978 2.502013 3.098318 5.615458 5.159478 0.000000 5.368259 2.432615 4.134514 5.133718 2.786885 4.082296 5.102075 5.742121 5.332773 6.103736 3.106519 2.211150 4.366919 1.100496 5.167780 6.751914 6.224365 5.441160 6.662582 6.926291 3.976979 5.567548 3.670117 2.492284 3.111328 2.559454 5.174806 4.411136 1.816762 0.000000 0.4610950 0.3049872 0.2055633 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 39120 LenC2= 7360 LenP2D= 22911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.68D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1775.76399023697 -1775.62981998753 0.134170249441 -1775.99189061231 -0.362070624781 -1776.11014131136 -0.118250699053 -1776.18823855808 -0.078097246724 -1776.19039000315 -0.002151445064 -1776.19080368089 -0.000413677746 -1776.19084749277 -0.000043811875 -1776.19085117284 -0.000003680072 -1776.19098376827 -0.000132595425 -1776.19098344334 0.000000324923 -1776.19098416546 -0.000000722121 -1776.19098446864 -0.000000303177 -1776.19098447339 -0.000000004744 -1776.19098447362 -0.000000000237 -1776.19098447364 -0.000000000017 -1776.19098447369 -0.000000000045 -1776.19098447 17 1.771720702299e+03 -6.924932590550e+03 2.013777449596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55845295e+00 -2.97286776e-02 -1.53024875e+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 17 17 15 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023870984 -0.028791270 0.018998404 -0.019665537 0.037619979 -0.014334907 0.009935645 -0.014036776 -0.025316906 -0.003485367 0.022043076 0.093447102 -0.044830414 -0.004729570 -0.031008446 0.010610434 0.038974219 -0.026857019 0.011458517 -0.037308224 -0.014949816 0.008908401 0.001304437 -0.000562461 0.013043252 -0.007367216 -0.004178740 0.010997600 0.001373773 0.007079574 0.005435975 -0.026862687 0.002559094 0.004113039 0.015022092 -0.010105230 0.008801077 0.016061344 -0.015733822 0.004156421 -0.011310306 0.015625606 -0.002080041 -0.000579616 -0.006201365 0.007236288 0.001427963 0.001105321 0.006615373 0.001899761 0.010298200 0.001048156 0.003845983 -0.004366237 0.000686577 -0.005911824 0.000449402 0.000212937 0.000969841 0.006549823 -0.007436528 0.005354051 -0.003122200 -0.010329254 -0.004159905 -0.004395585 0.002991078 -0.005243641 0.001582008 -0.006037140 0.003323193 0.005862202 0.006620069 0.003322314 -0.001123988 -0.004908628 -0.003570092 -0.001552009 0.004278185 -0.000150289 -0.002836451 0.000548115 0.007053734 -0.001925836 0.005447210 -0.002932932 0.003530638 -0.000500457 -0.006641408 0.001483645 0.093447102 0.016531359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1776.25288404546 -1776.25290023436 -0.000016188896 -1776.25289367703 0.000006557330 -1776.25290124232 -0.000007565291 -1776.25290152158 -0.000000279258 -1776.25290153127 -0.000000009692 -1776.25290153252 -0.000000001251 -1776.25290153259 -0.000000000069 -1776.25290153256 0.000000000033 -1776.25290153 9 1.770035939091e+03 -6.831201539493e+03 1.968320306556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22405 0.97388 1.01250 1.08051 0.92911 1.78744 1.80091 1.79910 0.22894 0.22802 0.22807 0.72393 0.89363 0.87176 0.67890 0.95965 0.90579 0.74383 1.22405 0.97387 1.01253 1.07996 0.92945 1.80227 1.79539 1.78980 0.22788 0.22841 0.22877 0.91153 0.82375 0.75374 0.97016 0.85470 0.72270 0.74218 1.22743 0.95296 1.02831 1.01167 0.22767 1.82940 1.83063 1.83093 0.16598 0.16535 0.16512 0.55447 0.57119 0.57610 0.26687 0.27193 0.24484 1.13270 0.85908 0.96312 0.99820 1.19677 1.07303 1.04835 0.48930 0.42541 0.41056 1.15923 0.83121 0.79779 0.78739 0.91658 1.09917 1.04340 0.18525 0.41165 0.28113 1.15928 0.83116 0.81065 0.82137 0.96922 1.02549 1.07883 0.22810 0.40103 0.36658 1.15922 0.83124 0.80547 0.81053 0.97147 1.08616 1.03183 0.23346 0.39119 0.39639 1.17427 0.81426 0.72683 0.60639 0.93009 0.86822 0.86971 0.14881 0.08621 0.09177 1.17435 0.81431 0.73300 0.62560 0.77207 0.94789 0.89705 0.08897 0.19815 0.11207 1.17436 0.81432 0.73306 0.62386 0.77387 0.89793 0.94477 0.09231 0.10844 0.19323 1.17435 0.81427 0.73629 0.60612 0.82504 0.87790 0.92341 0.08964 0.07767 0.17319 1.17434 0.81423 0.73620 0.60169 0.97190 0.81871 0.83785 0.18428 0.02352 0.12486 1.17452 0.81407 0.74067 0.75495 0.75574 0.90801 0.90750 0.14589 0.15595 0.20659 1.17452 0.81406 0.74032 0.75863 0.97202 0.81582 0.78329 0.28246 0.09115 0.13198 0.51017 0.26081 0.51083 0.28789 0.51327 0.27045 0.51464 0.25450 0.51464 0.25660 0.51353 0.26994 0.49271 0.18033 0.49166 0.17577 0.50751 0.21664 0.51243 0.25995 0.50887 0.23183 0.51206 0.25357 0.50838 0.20028 0.51169 0.23423 0.50861 0.20292 0.51177 0.22800 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 Cl Cl P O N N N C C C C C C C H H H H H H H H H H H H H H H H -0.069997 -0.072787 1.336974 -0.596512 -0.512797 -0.691698 -0.716957 -0.316571 -0.363458 -0.356138 -0.297875 -0.287571 -0.563877 -0.564257 0.229024 0.201286 0.216271 0.230860 0.228757 0.216529 0.326961 0.332564 0.275851 0.227621 0.259302 0.234366 0.291343 0.254085 0.288469 0.260233 0.00000 1.86509183e+00 6.77567203e-01 -7.67533950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7406 1.7222 -1.9509 5.4079 -105.8574 -119.6039 -112.3614 -1.5271 -2.2510 19.4778 6.7501 -6.9963 0.2462 -1.5271 -2.2510 19.4778 184.4593 20.0155 12.1672 68.2184 44.5123 -7.3308 39.6289 16.0867 3.3629 -7.7686 -3645.6068 -2354.8586 -955.3838 -429.0029 97.3060 -307.9441 534.5758 60.1346 478.5829 -1070.5096 -749.3071 -572.3294 203.7944 9.2885 -80.2065 0 -1776.2529015 5.412E-9 3.076E-5 5.0185615,-5.2015862,0.1830247,-1.1353877,-1.6735512,14.4812768 C01 [X(C7H16Cl2N3O1P1)] 1.8650918 0.6775672 -0.7675339 @ 0.000016201 -0.000014193 -0.000023558 -0.000008995 0.000022115 0.000003681 0.000000312 0.000016962 -0.000099506 0.000017186 -0.000045085 0.000032474 0.000101214 0.000063728 -0.000076363 -0.000041696 -0.000012723 0.000009669 -0.000068583 0.000048379 0.000001444 -0.000017878 0.000017596 0.000002256 0.000037565 -0.000013245 0.000001027 0.000018103 -0.000009294 0.000012117 -0.000103913 -0.000090134 0.000092229 -0.000008493 -0.000028788 0.000012570 0.000019626 0.000005442 -0.000006351 0.000006332 -0.000006936 0.000048763 0.000000428 0.000006192 0.000004351 -0.000001852 0.000020232 0.000014033 -0.000007203 -0.000000231 0.000002877 -0.000007061 0.000000048 0.000010184 0.000003654 0.000016989 0.000001463 0.000003546 0.000012832 -0.000009874 -0.000000124 -0.000004836 0.000005971 0.000016663 0.000032362 -0.000009129 0.000013056 -0.000009214 -0.000019305 0.000017130 -0.000016811 -0.000014974 -0.000001710 -0.000000302 -0.000004450 0.000006256 0.000030897 0.000011640 0.000000069 -0.000004646 -0.000013100 -0.000000392 -0.000020068 -0.000002217 -0.000002351 0.000000568 0.000001712 -0.000007091 -0.000017836 0.000010367 243.97416099999992 AuxInfo=1/0/N:8,13,14,9,10,11,12,1,2,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:13.1,14.4/rA:30ClClP4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s6s8;s7s8;s5;s5;s1s11;s2s12;s8;s8;s9;s9;s10;s10;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000096105 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H16Cl2N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.97416099999992 0 1 AuxInfo=1/0/N:8,13,14,9,10,11,12,1,2,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:13.1,14.4/rA:30ClClP4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s6s8;s7s8;s5;s5;s1s11;s2s12;s8;s8;s9;s9;s10;s10;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8106.inp" -scrdir="/scratch/" chk=000096105-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096105 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 35 35 31 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 1 0 2 2 2 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 (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| 0.000392 0.000097 0.083243 0.031310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.920591e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.5924117817 196 436 196 68 68 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 30 30 30 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 0 243.97416099999992 AuxInfo=1/0/N:8,13,14,9,10,11,12,1,2,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:13.1,14.4/rA:30ClClP4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s6s8;s7s8;s5;s5;s1s11;s2s12;s8;s8;s9;s9;s10;s10;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106017 0.000000 5.262245 5.292575 0.000000 4.881555 6.684435 1.605094 0.000000 4.150449 4.155023 1.752569 2.720564 0.000000 6.687086 5.017035 1.756078 2.873601 2.817811 0.000000 6.168124 5.537175 1.743915 2.893281 2.763369 2.664508 0.000000 8.331545 5.675319 3.234329 4.478277 4.368386 2.491575 2.491786 0.000000 8.046406 5.794498 2.847448 3.859124 4.131794 1.488061 2.992726 1.540134 0.000000 7.642984 6.210804 2.850544 3.891768 4.094823 3.005512 1.484669 1.541131 2.546788 0.000000 2.810256 4.959572 2.793500 2.989877 1.479244 3.971171 3.992964 5.776203 5.382048 5.398510 0.000000 4.948014 2.808373 2.817429 4.107469 1.475059 3.350518 3.216128 4.391704 4.455133 4.348040 2.548799 0.000000 1.893966 5.870484 3.561046 3.514552 2.475397 5.082216 4.303281 6.501610 6.358795 5.785698 1.537317 3.353221 0.000000 5.783499 1.895908 3.641814 4.906839 2.480967 3.490324 4.325173 4.804375 4.589544 5.211672 3.302575 1.538088 4.466921 0.000000 8.255531 4.742125 3.486628 4.951419 4.187757 2.736973 2.751546 1.105159 2.174718 2.178034 5.658523 3.848562 6.422388 4.144005 0.000000 9.410865 6.506035 4.279750 5.399231 5.474231 3.439088 3.437951 1.106287 2.168497 2.168598 6.876182 5.455185 7.575090 5.795954 1.792183 0.000000 8.407283 6.870169 3.224851 3.810821 4.768573 2.166922 3.396954 2.180365 1.112582 2.807976 5.882455 5.328478 6.776155 5.561665 3.092869 2.487605 0.000000 8.775424 5.752711 3.743734 4.768010 4.791897 2.101055 3.994008 2.177823 1.105464 3.501817 6.024888 4.927111 7.143363 4.724146 2.498688 2.498575 1.788240 0.000000 8.123127 6.431748 3.737677 4.806830 4.721727 3.996158 2.099215 2.179264 3.501931 1.105544 6.034601 4.742713 6.243713 5.701059 2.496326 2.506723 3.814719 4.335311 0.000000 8.030518 7.240520 3.247390 3.867245 4.752552 3.434337 2.161675 2.180500 2.817826 1.112280 5.916573 5.249036 6.244910 6.109565 3.094162 2.478962 2.620999 3.816379 1.787383 0.000000 6.730914 5.253031 2.349771 3.068188 3.158237 1.025857 3.607041 3.406837 2.130094 4.001674 4.035334 3.790897 5.321385 3.623077 3.625502 4.253404 2.598989 2.379812 5.013834 4.320331 0.000000 5.828110 5.987726 2.354058 3.160305 3.044181 3.615468 1.023674 3.402052 4.002502 2.137490 4.054532 3.519872 3.984212 4.849520 3.607112 4.253336 4.317710 5.015307 2.366155 2.637853 4.501540 0.000000 3.030709 5.747660 2.832719 2.518307 2.124452 3.915279 4.322203 5.982719 5.343152 5.640890 1.103096 3.414195 2.163973 3.953636 6.031704 7.049689 5.677626 5.980699 6.416627 5.986291 3.777903 4.471035 0.000000 2.915189 4.515607 3.667907 4.004057 2.118977 4.543190 4.848256 6.414550 5.990045 6.211559 1.105726 2.647553 2.180344 3.004864 6.147485 7.517592 6.599218 6.483391 6.812445 6.823728 4.484289 4.962753 1.790990 0.000000 5.773981 2.989698 2.845432 4.331663 2.113748 3.249828 2.648907 3.630198 4.032729 3.573309 3.427100 1.104301 4.032618 2.175025 2.991518 4.638807 4.947367 4.544140 3.814673 4.579459 3.934077 2.999465 4.227771 3.703900 0.000000 4.527035 2.946166 3.669386 4.778992 2.121958 4.429230 3.921627 5.344952 5.527419 5.135346 2.686593 1.106626 3.098375 2.178592 4.759023 6.388200 6.377019 6.022192 5.379007 6.042893 4.849255 3.967443 3.734063 2.585249 1.782151 0.000000 2.436130 6.623454 3.364481 2.999376 2.832452 5.049678 3.977725 6.318932 6.203090 5.413942 2.191274 3.920832 1.099757 5.144949 6.410059 7.341550 6.462910 7.097981 5.883780 5.707459 5.361388 3.536523 2.457735 3.095842 4.394729 3.839595 0.000000 2.432852 5.501671 3.992619 4.279164 2.736003 5.470771 4.365459 6.576616 6.663238 5.829513 2.208283 3.145654 1.100850 4.394531 6.358603 7.635446 7.189978 7.434045 6.108954 6.419279 5.841007 3.934171 3.100881 2.587352 3.718831 2.587636 1.819545 0.000000 6.486804 2.442188 3.436786 4.750402 2.796937 2.776178 4.178941 4.157555 3.756609 4.829317 3.801727 2.191244 5.091725 1.098938 3.555030 5.089631 4.752410 3.737626 5.430524 5.670706 2.835651 4.898458 4.223212 3.682977 2.502013 3.098318 5.615458 5.159478 0.000000 5.368258 2.432615 4.134514 5.133718 2.786885 4.082296 5.102075 5.742122 5.332773 6.103737 3.106519 2.211149 4.366919 1.100496 5.167781 6.751914 6.224365 5.441160 6.662582 6.926291 3.976979 5.567548 3.670118 2.492283 3.111328 2.559453 5.174805 4.411136 1.816762 0.000000 C7H16Cl2N3OP 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 0 243.97416099999992 AuxInfo=1/0/N:8,13,14,9,10,11,12,1,2,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:13.1,14.4/rA:30ClClP4O1NNNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s6s8;s7s8;s5;s5;s1s11;s2s12;s8;s8;s9;s9;s10;s10;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4610949 0.3049873 0.2055633 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= 8256 NPrTT= 39120 LenC2= 7360 LenP2D= 22911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.68D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 187 187 187 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1775.82662058776 -1775.54081026700 0.285810320758 -1775.95778921451 -0.416978947508 -1776.14010046839 -0.182311253873 -1776.23558739718 -0.095486928796 -1776.25045191272 -0.014864515536 -1776.25223827336 -0.001786360638 -1776.25248923195 -0.000250958595 -1776.25249191861 -0.000002686658 -1776.25285008384 -0.000358165232 -1776.25284832039 0.000001763450 -1776.25285096224 -0.000002641849 -1776.25285106539 -0.000000103153 -1776.25285112156 -0.000000056165 -1776.25285112259 -0.000000001034 -1776.25285112282 -0.000000000225 -1776.25285112279 0.000000000025 -1776.25285112284 -0.000000000054 -1776.25285112 18 1.770036154008e+03 -6.831201896343e+03 1.968320479431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201987. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.36D-15 1.08D-09 XBig12= 1.74D+02 2.99D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.36D-15 1.08D-09 XBig12= 2.40D+01 6.90D-01. 90 vectors produced by pass 2 Test12= 9.36D-15 1.08D-09 XBig12= 8.42D-02 4.03D-02. 90 vectors produced by pass 3 Test12= 9.36D-15 1.08D-09 XBig12= 4.98D-05 6.02D-04. 53 vectors produced by pass 4 Test12= 9.36D-15 1.08D-09 XBig12= 6.63D-09 7.36D-06. 6 vectors produced by pass 5 Test12= 9.36D-15 1.08D-09 XBig12= 7.25D-13 1.28D-07. 2 vectors produced by pass 6 Test12= 9.36D-15 1.08D-09 XBig12= 2.10D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.910 -4.367 139.615 -5.844 4.235 108.951 252.662 -21.535 235.627 -18.292 21.362 185.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1674.200S 2017-06-29T15:00:12.000+02:00 -100.68685 -100.68109 -76.49061 -18.72481 -14.02675 -14.01603 -14.01573 -9.95558 -9.95323 -9.95261 -9.95135 -9.94920 -9.94516 -9.91891 -9.16547 -9.15971 -6.99104 -6.98535 -6.97776 -6.97750 -6.97199 -6.97168 -6.46058 -4.67688 -4.67667 -4.67624 -0.90273 -0.84506 -0.83950 -0.81631 -0.77045 -0.75963 -0.71911 -0.68546 -0.64536 -0.62515 -0.59270 -0.57724 -0.54432 -0.52437 -0.48787 -0.46514 -0.44913 -0.43828 -0.43818 -0.42905 -0.41744 -0.40172 -0.39914 -0.39461 -0.36846 -0.35818 -0.35658 -0.35100 -0.34339 -0.33183 -0.32909 -0.32193 -0.31863 -0.25816 -0.25328 -0.25200 -0.24769 -0.24357 -0.24088 -0.22124 -0.21428 -0.19729 -0.03696 -0.01830 -0.00286 0.02438 0.02983 0.05093 0.06518 0.07568 0.08215 0.08642 0.09923 0.09987 0.10393 0.10549 0.11453 0.13009 0.13417 0.14387 0.14942 0.15180 0.16527 0.16718 0.18186 0.18244 0.18879 0.19757 0.20525 0.20955 0.21529 0.22363 0.23631 0.24761 0.26143 0.26952 0.28193 0.28760 0.29461 0.30341 0.31968 0.32719 0.33530 0.34744 0.36413 0.37730 0.38715 0.39050 0.40369 0.40699 0.42200 0.43821 0.45093 0.47659 0.51948 0.52765 0.55837 0.56938 0.58227 0.62144 0.63633 0.64141 0.68702 0.70035 0.70487 0.71857 0.72715 0.73077 0.74657 0.77997 0.79114 0.80003 0.81463 0.84109 0.85818 0.86493 0.87141 0.89822 0.90577 0.92533 0.94026 0.95349 0.95555 0.97075 0.98977 1.00461 1.04615 1.05622 1.07637 1.08929 1.10016 1.11313 1.12515 1.13636 1.14404 1.17153 1.18997 1.21652 1.33023 1.35247 1.36760 1.41155 1.43672 1.63471 4.66511 4.70568 4.81021 5.90583 5.90678 5.91175 5.91388 5.92310 5.92917 6.29753 8.64329 8.67694 22.45648 22.46776 22.49268 22.56144 22.58747 22.62387 22.63234 31.44054 31.45078 31.50492 41.52847 166.66652 217.51363 217.55217 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 Cl Cl P O N N N C C C C C C C H H H H H H H H H H H H H H H H -0.069999 -0.072783 1.336754 -0.596465 -0.512548 -0.691762 -0.717130 -0.316224 -0.363623 -0.356016 -0.297866 -0.287717 -0.563768 -0.564127 0.228932 0.201213 0.216246 0.230935 0.228771 0.216457 0.326998 0.332540 0.275861 0.227600 0.259307 0.234386 0.291315 0.254063 0.288468 0.260181 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 Cl Cl P O N N N C C C C C C C -0.069999 -0.072783 1.336754 -0.596465 -0.512548 -0.364763 -0.384590 0.113921 0.083558 0.089212 0.205596 0.205976 -0.018391 -0.015478 0.00000 -2.07985936e+00 -5.03176394e-03 4.48519707e-01 1.69910282e+02 -4.36668814e+00 1.39615145e+02 -5.84386872e+00 4.23512222e+00 1.08951174e+02 -6.9923 -4.6671 -0.0021 -0.0009 0.0008 3.9261 25.9533 30.4341 38.3256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9298 30.3712 38.1727 57.3203 72.8605 87.6390 92.5871 116.6730 149.4139 192.9778 207.4785 215.1657 221.8485 263.5953 292.3318 316.9617 333.4130 360.9261 416.2608 438.5552 464.4677 468.1585 503.6904 564.2794 649.8785 682.3629 684.5941 732.1338 774.0974 778.8648 787.6769 843.5896 890.0325 952.5575 958.9244 980.6372 1001.0332 1012.2768 1040.7991 1049.3959 1061.6574 1102.6696 1112.0677 1118.4331 1129.9286 1194.9847 1206.3827 1213.2130 1231.3213 1251.5459 1252.3659 1269.9323 1291.6553 1329.9894 1333.2245 1336.2771 1345.4290 1347.6319 1367.6190 1405.0616 1428.2926 1444.7394 1446.8035 1451.1080 1457.1705 1471.1660 1476.4384 1489.2852 2936.0464 2940.6766 2999.4535 3003.3146 3013.9353 3035.6794 3041.0612 3054.3964 3057.2979 3068.3657 3073.4291 3085.1443 3146.6445 3149.8270 3506.0741 3533.5873 8.0649 6.3128 5.6481 5.0514 2.6929 3.7418 2.2920 3.4889 2.3511 4.1356 6.3445 4.2994 9.0085 4.1823 2.5420 3.0069 2.9599 3.2919 2.7088 3.3374 2.2774 2.7164 2.4866 2.8739 4.2491 5.0132 3.6938 3.9225 1.1897 1.2164 3.6036 2.5041 1.3481 2.5994 2.6536 2.4040 1.4276 9.3646 2.0586 4.1337 2.1878 1.8711 3.0109 1.4928 3.3431 1.1436 1.1505 2.6862 1.5953 1.1737 1.1721 1.1662 1.1908 1.2108 1.1721 1.2427 1.3201 1.2845 1.2320 1.4084 1.3046 1.0886 1.0923 1.0935 1.0846 1.0757 1.0767 1.0784 1.0686 1.0679 1.0616 1.0620 1.0615 1.0943 1.0931 1.0567 1.0593 1.0987 1.1036 1.1025 1.1126 1.1123 1.0752 1.0757 0.0032 0.0034 0.0048 0.0098 0.0084 0.0169 0.0116 0.0280 0.0309 0.0907 0.1609 0.1173 0.2612 0.1712 0.1280 0.1780 0.1939 0.2527 0.2765 0.3782 0.2895 0.3508 0.3717 0.5392 1.0573 1.3753 1.0200 1.2388 0.4200 0.4347 1.3173 1.0499 0.6292 1.3897 1.4377 1.3621 0.8429 5.6537 1.3139 2.6820 1.4529 1.3404 2.1939 1.1002 2.5148 0.9621 0.9865 2.3295 1.4251 1.0831 1.0831 1.1081 1.1705 1.2619 1.2275 1.3074 1.4080 1.3745 1.3577 1.6382 1.5681 1.3388 1.3471 1.3567 1.3569 1.3718 1.3829 1.4093 5.4271 5.4411 5.6270 5.6438 5.6813 5.9417 5.9562 5.8082 5.8340 6.0943 6.1418 6.1828 6.4905 6.5022 7.7870 7.9134 0.5531 0.1563 0.7652 2.1053 3.2610 5.0663 2.4253 5.1912 1.2832 3.7609 3.3947 0.5261 11.1847 3.9450 8.5263 16.9635 21.5269 4.3911 31.8235 11.7613 81.0498 104.0843 63.6235 9.7945 5.7690 84.9550 54.0608 212.6333 16.9960 8.8055 73.8958 29.7231 0.5933 59.7160 63.5758 9.5150 1.2035 108.8455 13.5138 4.4014 28.8415 4.9924 177.3117 21.2629 9.8498 0.7186 0.5151 75.5336 11.9698 7.5261 14.1648 1.5780 11.3434 6.1713 26.1106 103.8222 1.2142 4.4377 0.5272 8.2690 27.0430 1.5819 15.6255 6.8548 27.1882 15.3687 5.3271 3.8435 39.6583 131.2999 18.8562 15.9120 17.5416 34.4224 37.1867 14.1619 19.0332 7.2870 46.9742 1.2141 9.2700 10.1451 16.2385 18.9335 17 17 15 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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