Gaussian 09 GINC-KIMIK2029 CBGUSER 000289896 EM64L-G09RevD.01 13-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 266.9995699999999 0 1 AuxInfo=1/0/N:11,10,8,5,4,6,9,7,12,1,3,2/CRV:9.3,11.1/rA:23IOO1CCCCCCCCC3HHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s1s5s7;s4;s5s10;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15674.inp" -scrdir="/scratch/" chk=000289896.chk nprocshared=4 mem=7GB #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 000289896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 9 7 12 12 6 7 10 13 8 9 11 14 8 12 15 9 16 17 18 19 11 20 21 22 23 2.1759 1.4751 1.4032 1.1962 1.5573 1.5581 1.5294 1.1113 1.5542 1.5394 1.5416 1.1131 1.5447 1.5315 1.1046 1.5356 1.1019 1.1057 1.1057 1.1142 1.5383 1.1062 1.1077 1.1084 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 7 7 10 8 8 8 9 9 11 4 4 4 8 8 12 2 2 2 4 4 9 5 5 5 6 6 17 1 1 1 5 5 7 4 4 4 11 11 20 5 5 5 10 10 22 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 10 13 10 13 13 9 11 14 11 14 14 8 12 15 12 15 15 4 9 16 9 16 16 6 17 18 17 18 18 5 7 19 7 19 19 11 20 21 20 21 21 10 22 23 22 23 23 3 6 6 108.8768 98.282 113.9764 110.6611 112.9358 110.506 110.0119 108.6455 107.5585 109.766 110.2987 110.2468 110.2683 109.2505 101.2811 113.5285 107.9468 112.1873 111.9985 102.8506 105.7558 104.2796 109.7156 116.3869 116.1849 109.6694 109.6103 110.8243 109.9422 111.212 105.5039 112.4298 110.4304 103.0394 110.3338 110.8738 109.5034 111.1559 109.5607 109.4973 110.3452 110.1108 106.0388 109.4305 110.5159 110.0681 110.5901 110.693 105.4935 119.4861 108.0624 132.4504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 7 7 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 7 7 7 13 13 13 9 9 9 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 9 9 9 14 14 14 4 4 4 12 12 12 15 15 15 4 4 8 8 15 15 2 2 2 4 4 4 16 16 16 4 4 4 20 20 20 21 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 9 16 3 6 8 12 15 8 12 15 8 12 15 2 9 16 2 9 16 2 9 16 11 20 21 11 20 21 11 20 21 6 17 18 6 17 18 6 17 18 1 7 19 1 7 19 1 7 19 10 22 23 10 22 23 10 22 23 5 17 18 5 17 18 5 17 18 2 3 2 3 2 3 1 5 19 1 5 19 1 5 19 5 22 23 5 22 23 5 22 23 -28.5048 86.5755 -150.4051 -178.5554 1.1167 72.4601 -41.273 -161.5016 -47.258 -160.9911 78.7803 -171.8677 74.3992 -45.8294 42.8431 -69.3425 156.146 163.3399 51.1543 -83.3572 -72.9499 174.8645 40.353 54.8908 -67.3268 176.7702 -56.1709 -178.3885 65.7085 179.8469 57.6293 -58.2737 -51.442 -172.23 71.7229 67.9505 -52.8375 -168.8845 -172.0627 67.1492 -48.8978 178.4847 54.7254 -66.7664 60.821 -62.9382 175.5699 -61.1921 175.0487 53.5568 -60.4066 177.5763 61.4496 57.9254 -64.0918 179.7815 179.9258 57.9087 -58.218 -13.2282 107.3587 -136.1642 96.0964 -143.3167 -26.8396 -140.0328 -19.4459 97.0312 26.5573 -153.8295 -88.151 91.4621 147.8642 -32.5226 132.3814 -102.7103 19.5912 -117.3397 7.5686 129.8702 17.2731 142.1814 -95.517 0.8208 122.7934 -120.659 122.5824 -115.445 1.1026 -120.7009 1.2718 117.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4371 NPrTT= 21798 LenC2= 4290 LenP2D= 15705. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.62D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00641 0.00886 0.01310 0.01890 0.02602 0.02776 0.02946 0.03250 0.03619 0.03746 0.04265 0.04472 0.04519 0.04665 0.04829 0.04965 0.05281 0.05324 0.05582 0.06542 0.06870 0.07168 0.07691 0.07781 0.07797 0.07879 0.08039 0.08588 0.08867 0.09486 0.09987 0.10908 0.11666 0.12654 0.14045 0.17052 0.19096 0.21022 0.23571 0.24348 0.24938 0.25541 0.26799 0.26983 0.27946 0.28494 0.29492 0.29534 0.31907 0.32230 0.32319 0.32598 0.32847 0.32876 0.33009 0.33072 0.33120 0.33196 0.33382 0.33511 0.40912 0.94959 RFO step: Lambda=-2.24446953D-07. 1 2 0.00064605 0.00000032 0.00000160 0.00000157 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 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 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 4.24495 2.85789 2.69600 2.33991 2.94353 2.93487 2.91544 2.08833 2.95802 2.92249 2.92737 2.08679 2.97770 2.90071 2.07830 2.93734 2.07375 2.08750 2.08899 2.08268 2.95104 2.08869 2.09003 2.08491 2.08876 1.87461 1.71156 2.00493 1.92183 1.97894 1.90380 1.93106 1.87829 1.87733 1.91419 1.94108 1.92213 1.92947 1.90026 1.77907 2.00401 1.89868 1.95049 1.92196 1.80101 1.87757 1.84742 1.91282 2.01768 1.99073 1.91393 1.88898 1.94515 1.91808 1.92941 1.86730 1.95474 1.93993 1.76587 1.92641 1.96301 1.90856 1.93199 1.90188 1.90158 1.93766 1.93045 1.85842 1.90929 1.91889 1.89466 1.93593 1.93633 1.86802 2.12822 1.88177 2.27290 -0.49198 1.52952 -2.61896 -3.11795 -0.00005 1.25676 -0.74763 -2.82492 -0.84638 -2.85077 1.35512 -3.04032 1.23848 -0.83881 0.75896 -1.23723 2.76692 2.88143 0.88525 -1.39379 -1.24144 3.04556 0.76653 0.93691 -1.19876 3.06337 -1.01179 3.13573 1.11468 3.12605 0.99038 -1.03067 -0.92154 -3.01384 1.22065 1.17143 -0.92087 -2.96957 -3.01250 1.17838 -0.87032 3.12506 0.95364 -1.18306 1.07299 -1.09842 3.04807 -1.07222 3.03955 0.90286 -1.08481 3.06844 1.03038 0.96783 -1.16210 3.08302 3.10881 0.97888 -1.05917 -0.19965 1.87477 -2.35114 1.72566 -2.48310 -0.42583 -2.43172 -0.35729 1.69998 0.48787 -2.68005 -1.51768 1.59759 2.62243 -0.54549 2.30687 -1.79643 0.37191 -2.02990 0.14999 2.31833 0.26349 2.44338 -1.67146 0.06187 2.18154 -2.02789 2.17651 -1.98701 0.08675 -2.04755 0.07212 2.14587 -0.00009 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00005 -0.00003 -0.00001 -0.00005 0.00014 0.00000 0.00003 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00002 -0.00003 -0.00013 0.00000 0.00005 0.00008 -0.00018 -0.00016 0.00003 -0.00004 -0.00018 -0.00002 0.00011 0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00004 -0.00006 -0.00006 -0.00007 -0.00005 0.00011 -0.00003 0.00009 0.00014 0.00020 0.00008 -0.00035 0.00001 -0.00006 -0.00002 0.00007 0.00008 0.00011 -0.00003 -0.00019 0.00006 0.00017 0.00008 -0.00003 -0.00015 -0.00008 0.00001 0.00009 -0.00002 -0.00012 0.00001 0.00003 -0.00026 -0.00001 0.00018 0.00001 -0.00006 0.00017 0.00003 -0.00009 0.00010 -0.00003 -0.00003 0.00002 0.00002 -0.00011 -0.00004 0.00000 0.00004 0.00010 -0.00005 0.00000 0.00008 -0.00007 -0.00001 0.00003 0.00030 0.00006 0.00016 0.00001 0.00015 0.00010 -0.00005 0.00009 0.00008 -0.00007 0.00007 0.00002 -0.00019 0.00008 -0.00006 -0.00027 0.00000 0.00011 -0.00010 0.00017 0.00053 0.00061 0.00058 0.00058 0.00067 0.00063 0.00048 0.00056 0.00053 0.00026 0.00034 0.00026 0.00003 0.00012 0.00003 0.00012 0.00021 0.00013 -0.00049 -0.00030 -0.00047 -0.00062 -0.00043 -0.00060 -0.00031 -0.00012 -0.00029 0.00061 0.00067 0.00064 0.00071 0.00077 0.00074 0.00043 0.00049 0.00046 -0.00022 -0.00017 -0.00021 -0.00009 -0.00005 -0.00008 -0.00028 -0.00023 -0.00026 -0.00005 -0.00032 -0.00010 -0.00037 -0.00001 -0.00028 0.00046 0.00012 0.00016 0.00060 0.00026 0.00030 0.00029 -0.00004 0.00000 -0.00079 -0.00091 -0.00077 -0.00091 -0.00103 -0.00089 -0.00092 -0.00104 -0.00089 -0.00048 0.00000 -0.00008 -0.00007 0.00002 0.00024 0.00006 -0.00007 -0.00004 0.00011 0.00005 -0.00002 -0.00020 0.00054 0.00001 0.00004 0.00002 0.00006 0.00009 0.00004 -0.00011 0.00000 0.00011 0.00008 0.00007 0.00026 0.00012 0.00019 0.00019 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0.00064 0.00052 0.00006 0.00068 0.00022 0.00039 -0.00007 0.00091 0.00073 0.00069 0.00094 0.00076 0.00072 0.00096 0.00078 0.00074 0.00111 0.00127 0.00120 0.00148 0.00163 0.00157 0.00143 0.00158 0.00152 -0.00048 -0.00005 -0.00007 -0.00005 -0.00001 0.00010 0.00005 -0.00002 0.00004 -0.00007 -0.00011 0.00000 -0.00024 0.00036 -0.00001 0.00014 0.00002 0.00005 0.00005 0.00003 -0.00008 0.00001 0.00007 0.00009 0.00003 0.00020 0.00006 0.00011 0.00014 -0.00029 0.00000 -0.00002 0.00028 0.00024 0.00010 -0.00052 -0.00009 0.00002 0.00001 -0.00005 -0.00009 -0.00025 0.00024 0.00009 0.00008 0.00021 -0.00003 -0.00007 -0.00017 0.00003 0.00015 -0.00001 0.00001 0.00012 -0.00011 -0.00016 -0.00034 -0.00004 0.00041 -0.00006 -0.00003 0.00011 0.00008 0.00010 -0.00017 0.00010 -0.00004 -0.00007 -0.00004 0.00004 -0.00014 0.00001 0.00014 -0.00001 0.00012 -0.00014 0.00000 0.00066 0.00071 0.00083 -0.00003 -0.00069 -0.00036 -0.00005 -0.00009 -0.00010 0.00020 0.00016 -0.00028 0.00002 -0.00002 -0.00033 -0.00058 -0.00040 -0.00029 -0.00054 -0.00036 -0.00052 -0.00077 -0.00059 -0.00033 -0.00057 -0.00044 -0.00029 -0.00053 -0.00040 -0.00006 -0.00030 -0.00018 -0.00010 -0.00032 -0.00013 -0.00043 -0.00065 -0.00046 -0.00021 -0.00043 -0.00023 -0.00121 -0.00086 -0.00094 -0.00138 -0.00103 -0.00110 -0.00098 -0.00063 -0.00071 0.00003 0.00002 0.00009 0.00022 0.00021 0.00028 -0.00024 -0.00025 -0.00018 0.00049 0.00064 0.00045 0.00031 0.00046 0.00027 0.00042 0.00056 0.00037 0.00047 -0.00026 0.00059 -0.00014 0.00039 -0.00034 0.00137 0.00085 0.00085 0.00154 0.00102 0.00102 0.00126 0.00074 0.00073 0.00032 0.00035 0.00043 0.00057 0.00060 0.00068 0.00051 0.00054 0.00062 4.24447 2.85784 2.69593 2.33986 2.94352 2.93497 2.91549 2.08831 2.95806 2.92242 2.92726 2.08680 2.97745 2.90107 2.07829 2.93748 2.07376 2.08755 2.08904 2.08271 2.95096 2.08870 2.09009 2.08500 2.08880 1.87481 1.71162 2.00505 1.92198 1.97865 1.90380 1.93104 1.87856 1.87757 1.91429 1.94056 1.92204 1.92949 1.90027 1.77902 2.00392 1.89844 1.95073 1.92205 1.80109 1.87778 1.84739 1.91275 2.01751 1.99076 1.91407 1.88896 1.94517 1.91820 1.92931 1.86714 1.95440 1.93989 1.76628 1.92635 1.96298 1.90867 1.93207 1.90198 1.90141 1.93776 1.93041 1.85835 1.90924 1.91893 1.89453 1.93594 1.93647 1.86800 2.12834 1.88163 2.27291 -0.49131 1.53022 -2.61812 -3.11799 -0.00074 1.25640 -0.74768 -2.82501 -0.84649 -2.85057 1.35529 -3.04060 1.23850 -0.83883 0.75862 -1.23781 2.76652 2.88115 0.88471 -1.39414 -1.24196 3.04479 0.76594 0.93658 -1.19933 3.06293 -1.01208 3.13520 1.11428 3.12599 0.99008 -1.03084 -0.92164 -3.01416 1.22052 1.17100 -0.92152 -2.97002 -3.01271 1.17795 -0.87055 3.12385 0.95278 -1.18400 1.07162 -1.09945 3.04696 -1.07319 3.03892 0.90215 -1.08478 3.06846 1.03048 0.96805 -1.16189 3.08331 3.10857 0.97863 -1.05936 -0.19916 1.87541 -2.35070 1.72597 -2.48265 -0.42557 -2.43130 -0.35673 1.70035 0.48834 -2.68031 -1.51709 1.59745 2.62281 -0.54584 2.30824 -1.79557 0.37276 -2.02836 0.15102 2.31935 0.26475 2.44412 -1.67073 0.06220 2.18189 -2.02745 2.17708 -1.98641 0.08743 -2.04703 0.07266 2.14650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000022 0.004785 0.000646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.157486e-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 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 9 7 12 12 6 7 10 13 8 9 11 14 8 12 15 9 16 17 18 19 11 20 21 22 23 2.2463 1.5123 1.4267 1.2382 1.5577 1.5531 1.5428 1.1051 1.5653 1.5465 1.5491 1.1043 1.5757 1.535 1.0998 1.5544 1.0974 1.1047 1.1054 1.1021 1.5616 1.1053 1.106 1.1033 1.1053 -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 = 0.0|-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 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 7 6 6 6 7 7 10 8 8 8 9 9 11 4 4 4 8 8 12 2 2 2 4 4 9 5 5 5 6 6 17 1 1 1 5 5 7 4 4 4 11 11 20 5 5 5 10 10 22 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 10 13 10 13 13 9 11 14 11 14 14 8 12 15 12 15 15 4 9 16 9 16 16 6 17 18 17 18 18 5 7 19 7 19 19 11 20 21 20 21 21 10 22 23 22 23 23 3 6 6 107.4074 98.0649 114.8743 110.1129 113.3847 109.0795 110.6417 107.6179 107.5633 109.675 111.2157 110.1302 110.5505 108.8771 101.9333 114.8212 108.7865 111.7549 110.12 103.1903 107.5769 105.8496 109.5963 115.6045 114.0603 109.66 108.2304 111.4491 109.8978 110.5472 106.9886 111.9985 111.1497 101.1769 110.3752 112.4723 109.3525 110.695 108.9698 108.9522 111.0199 110.6067 106.4794 109.394 109.9443 108.5562 110.9206 110.9435 107.0294 121.9381 107.8172 130.2277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 7 7 7 7 7 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 7 7 7 13 13 13 9 9 9 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 9 9 9 14 14 14 4 4 4 12 12 12 15 15 15 4 4 8 8 15 15 2 2 2 4 4 4 16 16 16 4 4 4 20 20 20 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 7 7 7 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 9 16 3 6 8 12 15 8 12 15 8 12 15 2 9 16 2 9 16 2 9 16 11 20 21 11 20 21 11 20 21 6 17 18 6 17 18 6 17 18 1 7 19 1 7 19 1 7 19 10 22 23 10 22 23 10 22 23 5 17 18 5 17 18 5 17 18 2 3 2 3 2 3 1 5 19 1 5 19 1 5 19 5 22 23 5 22 23 5 22 -28.1881 87.6348 -150.0551 -178.6456 -0.0026 72.0068 -42.836 -161.8561 -48.4941 -163.3369 77.6429 -174.1976 70.9596 -48.0605 43.4849 -70.8882 158.5327 165.094 50.7209 -79.8582 -71.1292 174.4977 43.9187 53.6807 -68.684 175.5184 -57.9712 179.6641 63.8665 179.1095 56.7448 -59.0528 -52.8003 -172.6802 69.938 67.1181 -52.7618 -170.1435 -172.6037 67.5164 -49.8654 179.0526 54.6395 -67.7842 61.4781 -62.935 174.6413 -61.4334 174.1535 51.7298 -62.1553 175.8088 59.0366 55.4523 -66.5836 176.6443 178.1219 56.0859 -60.6862 -11.4394 107.4165 -134.7106 98.8729 -142.2712 -24.3984 -139.3273 -20.4714 97.4014 27.9529 -153.5554 -86.9565 91.5352 150.254 -31.2544 132.1738 -102.9277 21.3091 -116.3045 8.594 132.8308 15.0969 139.9954 -95.7678 3.5451 124.9931 -116.1895 124.7048 -113.8472 4.9703 -117.3159 4.1321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.9995699999999 AuxInfo=1/0/N:11,10,8,5,4,6,9,7,12,1,3,2/CRV:9.3,11.1/rA:23IOO1CCCCCCCCC3HHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s1s5s7;s4;s5s10;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164409 0.000000 6.144732 2.247694 0.000000 4.124677 2.371863 3.538231 0.000000 3.108177 3.332725 4.358252 2.603354 0.000000 4.908961 2.376375 2.499884 1.557282 2.533401 0.000000 3.070092 1.475060 3.469129 1.558081 2.524053 2.356218 0.000000 4.511465 3.127145 3.305817 2.529351 1.554233 1.544745 2.897854 0.000000 2.175934 2.400828 4.078123 2.529812 1.539444 2.860896 1.535595 2.513055 0.000000 3.993718 3.754187 4.932914 1.529361 2.514146 2.588375 2.573669 2.922146 2.942703 0.000000 3.425844 4.181365 5.319637 2.530527 1.541637 3.019743 3.011729 2.497593 2.528472 1.538324 0.000000 5.110657 1.403194 1.196180 2.388271 3.341910 1.531527 2.341806 2.487930 3.035853 3.784110 4.203188 0.000000 4.923186 2.729749 3.737314 1.111328 3.714636 2.209403 2.208123 3.500835 3.499833 2.176526 3.495763 2.748653 0.000000 3.271241 4.192628 5.084471 3.716414 1.113082 3.498118 3.493284 2.196517 2.189708 3.488976 2.191912 4.196572 4.827707 0.000000 5.945658 3.287628 2.807241 2.240220 3.414356 1.104575 3.362254 2.212473 3.943795 3.048033 3.639150 2.198412 2.520543 4.312255 0.000000 3.003485 2.047354 4.223604 2.273251 3.442875 3.360630 1.101853 3.989977 2.250641 3.102563 3.703131 3.195664 2.535979 4.344328 4.280347 0.000000 5.291367 4.170149 4.059341 3.175626 2.189038 2.184964 3.866907 1.105743 3.473870 3.197910 2.666415 3.370851 4.062095 2.575445 2.364854 4.932331 0.000000 4.894578 3.234956 3.013178 3.384308 2.204593 2.201124 3.406670 1.105742 2.863813 3.980617 3.468334 2.519099 4.295194 2.478266 2.818799 4.489249 1.760392 0.000000 2.658977 2.374130 3.829881 3.339158 2.198562 3.288909 2.177606 2.822088 1.114207 3.983173 3.504739 3.024908 4.242101 2.504557 4.375074 2.830321 3.852114 2.727159 0.000000 5.071328 4.517936 5.316857 2.166927 3.278200 2.895096 3.524266 3.326764 3.956228 1.106236 2.184837 4.270537 2.491999 4.180345 2.944940 4.071373 3.276230 4.423534 4.942423 0.000000 3.828173 4.205611 5.695712 2.167200 3.264122 3.534434 2.863182 3.936835 3.345894 1.107692 2.182936 4.524543 2.495903 4.167632 4.025706 2.995233 4.279988 4.949872 4.441095 1.768573 0.000000 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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 1.03649 0.94372 0.79848 0.99002 1.04789 0.42675 0.74251 0.82549 0.02357 0.03570 0.04295 1.13244 0.85919 0.95819 0.88154 1.01771 1.17155 1.22533 0.19702 0.33337 0.41185 1.13246 0.85919 0.97821 0.82149 1.08059 1.29988 1.02957 0.20090 0.41792 0.33359 1.17432 0.81406 0.72254 0.59367 0.87844 0.84276 0.89988 0.09931 0.03792 0.12770 1.17433 0.81409 0.72290 0.57890 0.86896 0.83694 0.90732 0.07932 -0.03292 0.10691 1.17426 0.81411 0.72265 0.59680 0.88356 0.89724 0.86594 0.11093 0.21521 0.02398 1.17449 0.81393 0.74807 0.55523 0.72208 0.90788 0.90846 -0.00377 0.11592 0.13887 1.17428 0.81418 0.72187 0.64513 0.86379 0.92381 0.87562 0.09767 0.23656 0.15623 1.17451 0.81396 0.72004 0.78925 0.76729 0.89209 0.89488 0.24120 0.17501 0.22176 1.17424 0.81424 0.72075 0.62740 0.87412 0.91011 0.89280 0.09797 0.17407 0.15621 1.17427 0.81422 0.72155 0.62242 0.90764 0.90207 0.85801 0.19276 0.21044 0.07858 1.17458 0.81383 0.80290 0.24259 0.86705 0.85857 0.74266 0.05435 0.15692 0.15187 0.51337 0.22007 0.51272 0.23643 0.51255 0.21032 0.51475 0.18180 0.51364 0.24414 0.51375 0.23285 0.50395 0.14902 0.51462 0.26380 0.51342 0.25893 0.51184 0.23033 0.51678 0.25390 2.7246 3.9005 -0.5633 4.7911 -101.8397 -86.9810 -80.9888 -2.6864 1.1429 0.3747 -11.9032 2.9555 8.9477 -2.6864 1.1429 0.3747 -90.8538 89.8992 -6.7256 -44.8532 39.6825 -14.3566 -47.8322 24.6640 -2.1498 3.7893 -2081.5255 -1001.4882 -413.5439 172.9309 4.8199 220.0276 16.5071 -9.1623 13.5175 -491.1987 -402.8770 -234.8790 13.1946 -10.2634 79.3283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.9995699999999 AuxInfo=1/0/N:11,10,8,5,4,6,9,7,12,1,3,2/CRV:9.3,11.1/rA:23IOO1CCCCCCCCC3HHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s1s5s7;s4;s5s10;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.299377 0.000000 6.352839 2.331857 0.000000 4.192137 2.402302 3.585319 0.000000 3.168645 3.408168 4.466932 2.622830 0.000000 4.994611 2.394094 2.518807 1.557651 2.567645 0.000000 3.159381 1.512329 3.555307 1.553065 2.545912 2.348844 0.000000 4.578968 3.162335 3.357432 2.549002 1.565315 1.575730 2.897228 0.000000 2.246333 2.474466 4.209951 2.539168 1.546515 2.881222 1.554372 2.511434 0.000000 4.042903 3.808624 4.995200 1.542782 2.538693 2.613062 2.587310 2.965633 2.956756 0.000000 3.499276 4.261147 5.399108 2.553755 1.549097 3.040937 3.050767 2.512636 2.554471 1.561624 0.000000 5.251977 1.426659 1.238227 2.402340 3.418820 1.534987 2.369270 2.529226 3.111828 3.822633 4.260864 0.000000 4.973004 2.714570 3.741911 1.105095 3.727762 2.198035 2.180661 3.516887 3.494548 2.191679 3.520804 2.720425 0.000000 3.318065 4.258299 5.191998 3.727049 1.104284 3.525709 3.506249 2.198547 2.187839 3.508846 2.195479 4.269299 4.831957 0.000000 6.025984 3.296741 2.766088 2.252569 3.435148 1.099787 3.359056 2.230932 3.957759 3.078490 3.648542 2.174196 2.538791 4.326068 0.000000 3.041108 2.097116 4.337084 2.255948 3.432795 3.352958 1.097379 3.978746 2.238562 3.075506 3.705976 3.235819 2.507234 4.325676 4.281639 0.000000 5.343816 4.202456 4.083837 3.193417 2.179991 2.210888 3.864218 1.104657 3.464215 3.237921 2.657668 3.400221 4.087042 2.560918 2.387608 4.916081 0.000000 4.954630 3.237577 3.059273 3.388193 2.222098 2.219833 3.384480 1.105444 2.851801 4.016573 3.488982 2.546662 4.289048 2.498496 2.830284 4.461758 1.776475 0.000000 2.687085 2.452192 4.014017 3.353570 2.215701 3.333850 2.183132 2.841682 1.102106 3.998379 3.527578 3.136161 4.237416 2.513255 4.413397 2.810227 3.864377 2.742068 0.000000 5.121665 4.558722 5.352060 2.170361 3.321055 2.924946 3.528087 3.396964 3.976964 1.105288 2.213271 4.295739 2.495629 4.225559 2.986482 4.034215 3.357848 4.489280 4.971584 0.000000 3.832732 4.235919 5.749993 2.170657 3.266912 3.546512 2.855699 3.962785 3.330096 1.105995 2.208537 4.545742 2.510441 4.166279 4.055542 2.940306 4.311257 4.962730 4.414761 1.771561 0.000000 2.994296 4.893127 6.311309 3.332387 2.186987 4.048777 3.530089 3.484146 2.853304 2.210505 1.103287 5.136023 4.227978 2.509668 4.720127 3.938478 3.669237 4.353839 3.831938 2.918622 2.346022 0.000000 4.488533 5.076640 5.840246 3.274641 2.170540 3.425158 4.016204 2.710737 3.499544 2.212328 1.105325 4.811161 4.176140 2.518618 3.764239 4.750933 2.383810 3.683916 4.359258 2.354880 2.967060 1.775746 0.000000 1.2599421 0.3681376 0.3273550 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= 142 143 143 143 143 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4371 NPrTT= 21798 LenC2= 4284 LenP2D= 15663. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.67D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -510.570923656509 -510.539647569451 0.031276087058 -510.727381683901 -0.187734114450 -510.707273209986 0.020108473915 -510.778264790400 -0.070991580414 -510.788133675414 -0.009868885013 -510.788383585396 -0.000249909983 -510.788395367993 -0.000011782597 -510.788397787149 -0.000002419155 -510.788397922909 -0.000000135761 -510.788397930851 -0.000000007942 -510.788397931250 -0.000000000399 -510.788397931290 -0.000000000040 -510.788397931289 0.000000000001 -510.788397931 14 5.008003005885e+02 -2.646265372849e+03 9.044349265131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 939524096 MDV= 886433482 LenX= 886433482 LenY= 886412592 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.07192265e+00 1.53459104e+00 -2.21617599e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014501386 -0.007995576 -0.000816717 -0.003600851 -0.015469604 -0.004453251 -0.067150410 -0.001809063 0.025523229 -0.000003982 -0.000283940 -0.004791852 0.008993243 0.004977659 0.008548186 -0.005632777 0.001634717 -0.010625317 -0.003274605 0.001389313 -0.009976947 0.002026323 0.003512423 0.012843586 -0.003340390 -0.002752589 0.011572912 0.003092062 0.005855019 -0.011263561 0.011796813 0.002920663 0.005669464 0.043778861 0.010546462 -0.020668849 0.000638470 -0.002744994 0.004333915 -0.002716511 -0.000346266 -0.004535842 -0.000700844 -0.004219782 0.001198446 0.004578324 0.004223866 0.002252623 0.002914619 -0.000522761 -0.000524329 -0.001057160 -0.000848142 -0.000322734 0.002897723 0.003223974 -0.006398198 -0.001249579 -0.000728711 -0.001068831 -0.001702002 0.000017373 -0.000385396 -0.002953090 -0.000355526 0.001461876 -0.001835624 -0.000224515 0.002427588 0.067150410 0.011750714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -510.796360313166 -510.796394730832 -0.000034417666 -510.796393768576 0.000000962256 -510.796394986398 -0.000001217821 -510.796395000528 -0.000000014131 -510.796395017469 -0.000000016941 -510.796395017947 -0.000000000477 -510.796395018000 -0.000000000054 -510.796395018011 -0.000000000011 -510.796395018 9 5.003511665759e+02 -2.628574803856e+03 8.958614725981e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 939524096 MDV= 886433482 LenX= 886433482 LenY= 886412592 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= 10296 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 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 -18.810498 -18.769861 -10.032854 -9.984008 -9.969246 -9.940310 -9.937691 -9.936680 -9.928916 -9.918025 -9.912058 -1.011256 -0.948781 -0.810879 -0.730153 -0.709866 -0.699418 -0.637544 -0.596084 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1.390617 1.598934 1.674799 1.750707 13.046472 22.363996 22.461551 22.556243 22.575710 22.596123 22.615106 22.622798 22.650880 22.693542 41.507738 41.542150 29.115636 29.116778 15.955921 15.958539 15.958987 15.956707 15.957075 15.958509 15.957623 15.957891 15.957715 2.442625 2.700299 1.411450 1.410561 1.496515 1.455354 0.904585 1.395532 1.446836 1.328816 1.511391 1.251657 1.312897 1.225502 1.159631 1.520036 1.473630 1.532027 1.162061 1.488480 1.375440 1.295738 1.242583 1.538498 1.656848 1.412900 1.588227 1.473186 1.336139 2.184849 0.779096 0.610415 2.200399 1.274519 2.290860 1.047707 0.667084 0.394597 0.924434 1.285837 1.384130 1.301000 1.199539 1.336128 1.350322 1.426070 1.230429 1.324021 1.376537 1.233582 1.463960 1.521540 1.679958 1.326416 1.675369 1.597922 1.706774 1.921028 1.188258 1.746132 1.184619 1.237277 1.642709 1.442693 1.685539 1.838159 1.509595 1.365158 1.718789 1.643025 1.605309 2.339894 2.130252 2.223705 2.342122 2.432471 2.108368 2.134243 1.894789 2.219252 1.832841 1.709026 2.503996 2.505384 1.697267 2.250049 1.767786 2.028242 2.088159 1.793409 2.130097 2.394616 1.602262 2.480801 1.596453 2.616142 2.648637 2.677724 2.801677 3.050103 2.795189 3.003063 3.049665 3.029503 3.080595 2.670322 2.977762 2.870983 2.757227 2.522832 2.815750 2.764855 2.818097 2.840176 2.901769 2.890764 2.888111 3.190347 5.062021 5.317773 2.881650 57.411031 57.408626 57.410897 57.404239 57.405224 57.383386 57.382664 57.387018 57.373728 105.846395 105.840602 5.003511665759D+02 PT1012.700S 2018-04-13T01:07:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O C C C C C C C C C H H H H H H H H H H H 0.086427 -0.188187 -0.153790 -0.190602 -0.056758 -0.304683 -0.081142 -0.509126 -0.689992 -0.441915 -0.481941 0.134680 0.266566 0.250857 0.277130 0.303451 0.242215 0.253395 0.347031 0.221587 0.227649 0.257825 0.229323 0.00000 -9.94031 -9.93769 -9.93668 -9.92892 -9.91802 -9.91206 -1.01126 -0.94878 -0.81088 -0.73015 -0.70987 -0.69942 -0.63754 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22.62280 22.65088 22.69354 41.50774 41.54215 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 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 -18.81050 -18.76986 -10.03285 -9.98401 -9.96925 -9.94031 -9.93769 -9.93668 -9.92892 -9.91802 -9.91206 -1.01126 -0.94878 -0.81088 -0.73015 -0.70987 -0.69942 -0.63754 -0.59608 -0.57992 -0.56808 -0.51240 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0.41665 0.57638 -1.34466 0.47551 -0.12350 -0.37031 -0.51344 0.39898 -0.92188 1.07664 -0.68568 -1.02215 0.22250 -2.43379 -1.97443 0.35901 0.17558 0.40410 -0.38319 0.27894 0.24538 -0.96438 -0.01078 0.02511 0.05197 -0.01886 0.11730 0.00122 0.01016 -0.11853 -0.04298 0.04627 -0.00452 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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 1.03744 0.94401 0.79148 0.98830 1.04572 0.44653 0.75649 0.83458 0.02323 0.03668 0.04369 1.13251 0.85914 0.96210 0.89629 1.00012 1.15782 1.22439 0.21128 0.33679 0.42177 1.13255 0.85912 0.98147 0.84525 1.05246 1.30082 1.01967 0.21482 0.43486 0.34754 1.17432 0.81407 0.72290 0.59876 0.87729 0.84153 0.90144 0.10318 0.03765 0.12326 1.17435 0.81409 0.72392 0.58522 0.86582 0.83357 0.90807 0.07920 -0.02138 0.10842 1.17429 0.81410 0.72359 0.60209 0.87826 0.89742 0.85877 0.10791 0.21086 0.03372 1.17453 0.81392 0.74784 0.56783 0.71019 0.90509 0.90598 -0.00764 0.10030 0.15411 1.17432 0.81418 0.72253 0.65163 0.85641 0.92295 0.86713 0.09693 0.23053 0.15932 1.17457 0.81396 0.72442 0.77861 0.74133 0.88989 0.89112 0.24280 0.17118 0.21102 1.17427 0.81425 0.72081 0.63994 0.86796 0.90906 0.88692 0.09762 0.17086 0.15688 1.17429 0.81423 0.72225 0.63056 0.90845 0.89818 0.85092 0.19498 0.19374 0.07964 1.17468 0.81385 0.80388 0.26254 0.85964 0.83853 0.72562 0.04474 0.15789 0.16000 0.51565 0.21541 0.51566 0.23272 0.51429 0.20852 0.51598 0.18377 0.51382 0.24754 0.51335 0.23269 0.50826 0.15268 0.51435 0.26539 0.51359 0.25846 0.51344 0.22864 0.51621 0.25987 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 I O O C C C C C C C C C H H H H H H H H H H H 0.051850 -0.202200 -0.188549 -0.194397 -0.071271 -0.301016 -0.072154 -0.495916 -0.638895 -0.438572 -0.467224 0.158637 0.268941 0.251626 0.277181 0.300248 0.238643 0.253963 0.339056 0.220254 0.227949 0.257922 0.223922 0.00000 1.14465799e+00 1.52807114e+00 -2.03319468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9094 3.8840 -0.5168 4.8803 -103.4241 -87.0899 -80.9232 -2.1153 1.1806 0.2506 -12.9450 3.3892 9.5559 -2.1153 1.1806 0.2506 -88.9149 90.8288 -5.4779 -46.1829 39.4716 -13.6454 -48.2901 25.1712 -1.3804 4.2285 -2204.2981 -1014.3869 -417.6016 192.5046 4.8243 237.6318 13.0923 -9.8172 10.3537 -511.1446 -420.2943 -237.2941 11.6522 -10.5739 85.3197 0 -510.796395 7.25E-9 5.547E-5 -9.6243059,2.5197522,7.1045537,-1.5726611,0.8777491,0.1862892 C01 [X(C9H11I1O2)] 1.144658 1.5280711 -0.2033195 @ -0.000057516 0.000092638 -0.000013966 0.000053988 0.000036509 0.000012771 0.000003448 0.000009129 0.000044422 -0.000077110 0.000044065 -0.000020227 -0.000025744 0.000072733 0.000039504 0.000127308 0.000159427 0.000116712 -0.000083891 -0.000044695 -0.000002127 -0.000030172 -0.000053751 -0.000112254 0.000165071 -0.000056827 -0.000004634 0.000014639 0.000009783 0.000077316 -0.000002148 -0.000089112 -0.000074060 -0.000108885 -0.000152095 -0.000061814 0.000007208 -0.000002976 0.000008223 0.000012030 -0.000025860 -0.000015273 -0.000002054 -0.000008194 -0.000010694 -0.000008774 0.000016018 -0.000021564 0.000011213 0.000007897 0.000036529 -0.000012818 -0.000008654 0.000017420 -0.000011547 0.000012180 0.000010608 -0.000003551 0.000006694 -0.000013687 -0.000004191 -0.000009525 -0.000024385 0.000035796 -0.000014308 -0.000018231 -0.000002299 -0.000001074 0.000029412 266.9995699999999 AuxInfo=1/0/N:11,10,8,5,4,6,9,7,12,1,3,2/CRV:9.3,11.1/rA:23IOO1CCCCCCCCC3HHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s1s5s7;s4;s5s10;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000289896 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11IO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.9995699999999 0 1 AuxInfo=1/0/N:11,10,8,5,4,6,9,7,12,1,3,2/CRV:9.3,11.1/rA:23IOO1CCCCCCCCC3HHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s1s5s7;s4;s5s10;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16147.inp" -scrdir="/scratch/" chk=000289896-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 000289896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 5 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000381 0.000138 0.040575 0.013393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.690479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.5657630936 143 327 143 44 44 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 23 23 23 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 0 266.9995699999999 AuxInfo=1/0/N:11,10,8,5,4,6,9,7,12,1,3,2/CRV:9.3,11.1/rA:23IOO1CCCCCCCCC3HHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s1s5s7;s4;s5s10;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.299376 0.000000 6.352839 2.331857 0.000000 4.192137 2.402301 3.585319 0.000000 3.168645 3.408168 4.466932 2.622830 0.000000 4.994611 2.394094 2.518807 1.557651 2.567644 0.000000 3.159381 1.512329 3.555307 1.553064 2.545912 2.348844 0.000000 4.578968 3.162335 3.357432 2.549002 1.565315 1.575730 2.897228 0.000000 2.246333 2.474466 4.209952 2.539168 1.546516 2.881222 1.554372 2.511434 0.000000 4.042903 3.808624 4.995201 1.542783 2.538693 2.613062 2.587311 2.965633 2.956756 0.000000 3.499276 4.261147 5.399108 2.553755 1.549097 3.040936 3.050767 2.512636 2.554471 1.561624 0.000000 5.251977 1.426659 1.238227 2.402339 3.418820 1.534988 2.369269 2.529226 3.111828 3.822633 4.260864 0.000000 4.973004 2.714570 3.741911 1.105096 3.727762 2.198036 2.180661 3.516888 3.494549 2.191680 3.520805 2.720425 0.000000 3.318065 4.258298 5.191998 3.727049 1.104283 3.525708 3.506249 2.198546 2.187838 3.508846 2.195479 4.269299 4.831957 0.000000 6.025984 3.296740 2.766088 2.252569 3.435148 1.099786 3.359055 2.230933 3.957758 3.078490 3.648542 2.174196 2.538790 4.326068 0.000000 3.041108 2.097116 4.337083 2.255947 3.432795 3.352958 1.097378 3.978746 2.238562 3.075506 3.705976 3.235818 2.507234 4.325675 4.281638 0.000000 5.343816 4.202456 4.083838 3.193418 2.179991 2.210888 3.864218 1.104658 3.464216 3.237920 2.657667 3.400222 4.087042 2.560918 2.387609 4.916080 0.000000 4.954630 3.237576 3.059274 3.388193 2.222098 2.219833 3.384480 1.105444 2.851801 4.016573 3.488982 2.546662 4.289048 2.498495 2.830284 4.461757 1.776475 0.000000 2.687084 2.452192 4.014017 3.353569 2.215702 3.333851 2.183133 2.841682 1.102106 3.998380 3.527578 3.136161 4.237417 2.513254 4.413397 2.810227 3.864377 2.742068 0.000000 5.121664 4.558722 5.352059 2.170362 3.321054 2.924945 3.528086 3.396964 3.976964 1.105287 2.213271 4.295738 2.495629 4.225558 2.986482 4.034214 3.357847 4.489279 4.971584 0.000000 3.832733 4.235919 5.749993 2.170657 3.266912 3.546512 2.855698 3.962785 3.330096 1.105995 2.208537 4.545742 2.510440 4.166279 4.055542 2.940306 4.311257 4.962730 4.414761 1.771561 0.000000 2.994296 4.893127 6.311309 3.332387 2.186987 4.048777 3.530089 3.484146 2.853304 2.210505 1.103287 5.136022 4.227979 2.509667 4.720127 3.938478 3.669237 4.353839 3.831938 2.918622 2.346022 0.000000 4.488533 5.076640 5.840247 3.274641 2.170540 3.425158 4.016203 2.710737 3.499544 2.212328 1.105325 4.811161 4.176140 2.518617 3.764239 4.750933 2.383810 3.683916 4.359258 2.354879 2.967060 1.775745 0.000000 C9H11IO2 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 0 266.9995699999999 AuxInfo=1/0/N:11,10,8,5,4,6,9,7,12,1,3,2/CRV:9.3,11.1/rA:23IOO1CCCCCCCCC3HHHHHHHHHHH/rB:;;;;s4;s2s4;s5s6;s1s5s7;s4;s5s10;s2s3s6;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2599419 0.3681376 0.3273550 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= 4371 NPrTT= 21798 LenC2= 4284 LenP2D= 15663. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 1.67D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -510.584078647956 -510.514054935444 0.070023712512 -510.712097251447 -0.198042316003 -510.679727134933 0.032370116514 -510.768219041873 -0.088491906940 -510.796101924077 -0.027882882204 -510.796342549298 -0.000240625221 -510.796365035453 -0.000022486155 -510.796367011097 -0.000001975644 -510.796367329056 -0.000000317959 -510.796367375624 -0.000000046568 -510.796367377846 -0.000000002222 -510.796367377922 -0.000000000075 -510.796367377933 -0.000000000011 -510.796367377929 0.000000000004 -510.796367378 15 5.003510667737e+02 -2.628574838186e+03 8.958616409405e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583771. IVT= 81895 IEndB= 81895 NGot= 939524096 MDV= 886433246 LenX= 886433246 LenY= 886412356 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523719 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54508852. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.05D-15 1.39D-09 XBig12= 2.45D+02 5.50D+00. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.05D-15 1.39D-09 XBig12= 5.27D+01 1.70D+00. 69 vectors produced by pass 2 Test12= 6.05D-15 1.39D-09 XBig12= 2.52D-01 7.97D-02. 69 vectors produced by pass 3 Test12= 6.05D-15 1.39D-09 XBig12= 2.38D-04 1.82D-03. 42 vectors produced by pass 4 Test12= 6.05D-15 1.39D-09 XBig12= 2.51D-08 2.60D-05. 4 vectors produced by pass 5 Test12= 6.05D-15 1.39D-09 XBig12= 3.11D-12 1.47D-07. 1 vectors produced by pass 6 Test12= 6.05D-15 1.39D-09 XBig12= 1.00D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.472 -1.400 97.925 -9.640 -0.370 87.185 285.060 -6.477 160.538 -31.731 -0.969 146.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1070.700S 2018-04-13T01:12:14.000+02:00 -18.81049 -18.76987 -10.03285 -9.98400 -9.96923 -9.94031 -9.93769 -9.93668 -9.92891 -9.91804 -9.91206 -1.01126 -0.94878 -0.81088 -0.73015 -0.70986 -0.69942 -0.63754 -0.59608 -0.57992 -0.56808 -0.51240 -0.49281 -0.47468 -0.46462 -0.43613 -0.40666 -0.39404 -0.39371 -0.37875 -0.37373 -0.36724 -0.36321 -0.35456 -0.34105 -0.32530 -0.30891 -0.29481 -0.28896 -0.28273 -0.26165 -0.23712 -0.23447 -0.22855 -0.08796 -0.05675 0.01859 0.02899 0.03336 0.04847 0.06544 0.08423 0.09090 0.09923 0.10238 0.10691 0.11720 0.11964 0.13071 0.13533 0.14903 0.15211 0.16146 0.16714 0.18042 0.19131 0.19720 0.21724 0.21739 0.23240 0.25632 0.25968 0.26548 0.27801 0.28969 0.29611 0.30940 0.32777 0.33082 0.33868 0.34874 0.35079 0.38119 0.38265 0.41014 0.41539 0.42135 0.42837 0.43335 0.44157 0.45051 0.46848 0.48923 0.49293 0.51610 0.53274 0.54270 0.55931 0.59600 0.68196 0.69552 0.71734 0.74829 0.77080 0.79269 0.81220 0.84626 0.87230 0.89835 0.93077 0.95662 0.97591 0.99540 1.00946 1.01530 1.03059 1.07222 1.07612 1.08926 1.12298 1.16242 1.18508 1.19862 1.22037 1.22567 1.30325 1.32935 1.39062 1.59894 1.67480 1.75073 13.04646 22.36400 22.46155 22.55625 22.57571 22.59612 22.61511 22.62280 22.65088 22.69354 41.50774 41.54215 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 I O O C C C C C C C C C H H H H H H H H H H H 0.051888 -0.202240 -0.188519 -0.194515 -0.071387 -0.300818 -0.071991 -0.495840 -0.638820 -0.438780 -0.467187 0.158542 0.268938 0.251633 0.277131 0.300199 0.238633 0.253906 0.339005 0.220348 0.228003 0.257923 0.223947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I O O C C C C C C C C C 0.051888 -0.202240 -0.188519 0.074423 0.180246 -0.023687 0.228208 -0.003301 -0.299815 0.009571 0.014683 0.158542 0.00000 -3.76400801e-01 1.87545971e+00 1.66658848e-01 1.59471891e+02 -1.39973827e+00 9.79249136e+01 -9.64042574e+00 -3.69605314e-01 8.71846372e+01 -12.8450 -4.8845 -0.0004 0.0001 0.0004 10.2031 62.6185 122.6077 147.2039 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 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