Gaussian 09 GINC-KIMIK2077 CBGUSER 000210854 EM64L-G09RevD.01 20-Nov-2017 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 610.8681100000002 0 1 AuxInfo=1/0/N:20,10,8,11,9,19,16,18,17,12,14,15,13,21,3,2,1,7,4,5,6/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35IIIO1OO1NCCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s1s13s14;s14;s2s13;s3s14;s17s18;s16;s5s6s16;s8;s8;s9;s9;s10;s10;s11;s11;s16;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17663.inp" -scrdir="/scratch/" chk=000210854.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210854 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 35 127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 14 16 16 16 17 18 19 20 20 20 15 17 18 12 21 35 21 9 12 13 9 10 22 23 24 25 11 26 27 12 28 29 15 17 15 16 18 20 21 30 19 19 31 32 33 34 2.1221 2.1081 2.1107 1.2182 1.3793 0.9944 1.2063 1.493 1.4113 1.4433 1.532 1.5308 1.1065 1.1092 1.1161 1.1139 1.5278 1.1089 1.107 1.5125 1.1121 1.1134 1.4081 1.4055 1.4063 1.5117 1.4038 1.5281 1.5174 1.1404 1.3927 1.3945 1.0989 1.0983 1.1002 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 21 9 9 12 9 9 9 10 10 22 7 7 7 8 8 24 8 8 8 11 11 26 10 10 10 12 12 28 4 4 7 7 7 15 15 15 16 1 1 13 14 14 14 20 20 21 2 2 13 3 3 14 17 17 18 16 16 16 32 32 33 5 5 6 5 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 35 12 13 13 10 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 11 11 15 17 17 16 18 18 13 14 14 20 21 30 21 30 30 13 19 19 14 19 19 18 31 31 32 33 34 33 34 34 6 16 16 112.5552 124.6902 115.8057 119.3499 110.0655 109.584 110.1415 110.7268 110.1755 106.0761 110.7101 108.6362 109.07 110.5139 110.2921 107.5392 110.3238 110.0833 110.4974 110.0017 109.867 105.9815 115.2016 110.5691 110.438 107.9473 106.9929 105.1474 119.2804 122.3474 118.3239 120.4804 120.4527 119.0655 120.3798 117.5733 122.0288 118.2617 120.2533 121.4757 110.6694 114.2593 109.4293 110.8936 107.5423 103.6129 123.2641 116.4107 120.3232 123.448 114.6275 121.9238 119.6241 120.0676 120.308 110.9684 112.4482 111.1006 107.5488 107.94 106.6017 119.6854 110.1389 129.7795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 35 35 12 12 12 13 13 13 9 9 13 13 9 9 12 12 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 26 26 26 27 27 27 10 10 28 28 29 29 7 7 17 17 7 7 15 15 16 16 18 18 15 15 15 18 18 18 15 15 16 16 14 14 14 21 21 21 30 30 30 14 14 20 20 30 30 2 2 13 13 3 3 14 14 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 9 9 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 19 19 19 19 6 16 8 24 25 8 24 25 4 11 4 11 15 17 15 17 7 24 25 7 24 25 7 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 4 7 4 7 4 7 1 14 1 14 2 19 2 19 1 13 1 13 20 21 30 20 21 30 3 19 3 19 32 33 34 32 33 34 32 33 34 5 6 5 6 5 6 18 31 18 31 17 31 17 31 6.2492 179.7148 24.9547 -96.5706 146.4877 -159.6062 78.8685 -38.0731 174.9678 -7.4987 -0.3211 177.2123 92.2347 -87.3375 -92.0672 88.3606 -51.3984 69.0142 -172.2088 -173.395 -52.9824 65.7946 70.2746 -169.3128 -50.5358 62.4832 -59.1036 -175.8246 -176.2005 62.2127 -54.5083 -59.1695 179.2437 62.5227 -44.487 -167.194 76.8497 77.1482 -45.5589 -161.5152 -166.5518 70.7412 -45.2151 -165.4301 17.1165 -41.3338 141.2128 71.3839 -106.0695 1.3842 -179.7212 -179.0377 -0.1432 0.087 -179.382 -179.4912 1.0398 -0.4821 -179.3549 178.0006 -0.8722 102.1528 -131.8246 -16.185 -76.2607 49.7618 165.4015 -178.6435 1.04 -0.1875 179.496 -63.0385 57.4729 176.8653 169.0783 -70.4103 48.9821 56.4417 176.9531 -63.6544 39.8155 -147.5758 165.7207 -21.6705 -79.1671 93.4417 179.6083 -0.5573 -0.8874 178.947 179.533 -0.301 -0.1765 179.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 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 35 35 35 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= 11476 NPrTT= 56718 LenC2= 10368 LenP2D= 33367. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.71D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00394 0.00540 0.00621 0.00784 0.00904 0.01027 0.01089 0.01480 0.01502 0.01724 0.01942 0.01968 0.02005 0.02047 0.02133 0.02175 0.02259 0.02671 0.03165 0.03521 0.04066 0.04229 0.04397 0.04937 0.05158 0.05215 0.05538 0.05674 0.05773 0.05859 0.05981 0.06623 0.07256 0.07789 0.07870 0.09161 0.09328 0.09903 0.11710 0.12104 0.13205 0.13734 0.13910 0.15524 0.15987 0.16002 0.16040 0.16166 0.18408 0.18649 0.19548 0.20258 0.22354 0.23445 0.24020 0.24378 0.24796 0.24987 0.24987 0.25012 0.25093 0.25672 0.27015 0.28229 0.28525 0.28824 0.29626 0.29992 0.30623 0.31129 0.31275 0.32009 0.32173 0.32342 0.32376 0.32639 0.32691 0.32793 0.32916 0.32972 0.33638 0.33806 0.33815 0.33938 0.35678 0.39001 0.39960 0.41440 0.42730 0.44403 0.46207 0.47721 0.48675 0.49014 0.52753 0.60032 0.85356 0.99868 RFO step: Lambda=-1.93795849D-07. 1 2 0.00085385 0.00000055 0.00000071 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4.09441 4.05225 4.07997 2.39213 2.65014 1.88141 2.35941 2.82187 2.65554 2.71802 2.90403 2.91279 2.08917 2.09265 2.09660 2.09008 2.91467 2.09347 2.08884 2.88938 2.08624 2.09532 2.68917 2.67715 2.69637 2.88659 2.69272 2.92656 2.89301 2.09768 2.65844 2.66282 2.06160 2.08542 2.08240 2.08402 1.90304 2.19592 2.03108 2.05254 1.91995 1.89312 1.91527 1.94257 1.91380 1.87852 1.94959 1.89903 1.88269 1.92002 1.92949 1.88122 1.90812 1.91190 1.93578 1.92209 1.91789 1.86783 2.00887 1.95756 1.92031 1.85901 1.85393 1.85497 2.10907 2.12471 2.04877 2.11829 2.11269 2.05208 2.11754 2.01608 2.14802 2.01809 2.10602 2.15882 1.96811 2.01014 1.86285 1.95758 1.85767 1.78859 2.10945 2.06102 2.11263 2.13924 2.00336 2.14059 2.08612 2.09737 2.09968 1.91315 1.95292 1.91518 1.89516 1.90335 1.88323 2.13274 1.94302 2.20140 0.04517 3.07563 0.35279 -1.77024 2.47667 -2.88315 1.27700 -0.75927 3.09758 -0.08159 0.05138 -3.12780 1.56262 -1.56171 -1.66528 1.49357 -0.84817 1.26269 -2.94482 -2.97660 -0.86573 1.20995 1.25882 -2.91350 -0.83782 1.09638 -1.01130 -3.06926 -3.08803 1.08747 -0.97049 -1.01150 -3.11918 1.10605 -0.82662 -2.95566 1.26671 1.27484 -0.85420 -2.91501 -2.95497 1.19918 -0.86164 -2.85633 0.32321 -0.67498 2.50455 1.29732 -1.80633 0.04126 -3.12431 -3.11702 0.00060 -0.02485 3.13024 3.13336 0.00528 0.02505 -3.09142 3.10882 -0.00765 1.77936 -2.22646 -0.25438 -1.29994 0.97742 2.94950 -3.13355 0.00940 -0.05091 3.09204 -1.06039 1.04312 3.13299 2.91915 -1.26053 0.82935 0.97643 3.07994 -1.11337 0.64080 -2.61726 2.92324 -0.33482 -1.37431 1.65082 -3.13208 0.00510 -0.00363 3.13355 3.13874 0.00156 -0.00412 -3.14130 -0.00003 0.00001 -0.00001 -0.00007 -0.00002 0.00002 -0.00008 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00006 -0.00001 -0.00008 -0.00002 -0.00005 -0.00002 -0.00003 0.00007 -0.00004 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00007 0.00007 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00317 0.00160 0.00338 0.00182 0.00361 0.00205 -0.00067 -0.00012 -0.00075 -0.00020 -0.00077 -0.00026 -0.00069 -0.00018 0.00115 0.00057 0.00104 0.00046 -0.00001 -0.00021 -0.00034 0.00010 -0.00009 -0.00022 -0.00018 -0.00039 -0.00029 -0.00050 -0.00088 -0.00098 -0.00091 -0.00078 -0.00087 -0.00080 -0.00067 -0.00076 -0.00070 -0.00042 -0.00040 -0.00066 -0.00064 -0.00046 -0.00044 0.00075 0.00075 0.00025 0.00025 -0.00014 -0.00014 0.00005 0.00005 -0.00016 0.00000 -0.00006 -0.00008 -0.00002 0.00000 -0.00003 0.00003 0.00009 0.00007 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00005 -0.00001 -0.00005 -0.00008 -0.00002 -0.00002 0.00000 0.00006 0.00006 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00006 0.00021 -0.00013 -0.00007 0.00002 -0.00004 0.00015 0.00005 -0.00011 -0.00005 0.00007 0.00006 -0.00004 -0.00007 -0.00001 -0.00002 -0.00012 0.00009 0.00002 0.00003 -0.00005 0.00004 -0.00018 0.00011 -0.00017 0.00024 -0.00010 0.00013 0.00000 0.00027 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-0.00021 -0.00033 -0.00013 -0.00025 0.00092 0.00082 0.00024 0.00014 0.00011 0.00021 0.00003 0.00013 4.09426 4.05225 4.07991 2.39205 2.65012 1.88141 2.35938 2.82190 2.65563 2.71808 2.90405 2.91277 2.08917 2.09265 2.09661 2.09010 2.91466 2.09346 2.08884 2.88934 2.08622 2.09538 2.68916 2.67710 2.69630 2.88658 2.69270 2.92657 2.89307 2.09774 2.65846 2.66281 2.06161 2.08543 2.08241 2.08401 1.90310 2.19613 2.03095 2.05247 1.91997 1.89308 1.91542 1.94262 1.91369 1.87847 1.94967 1.89909 1.88265 1.91995 1.92948 1.88120 1.90800 1.91199 1.93580 1.92212 1.91784 1.86787 2.00869 1.95767 1.92014 1.85925 1.85383 1.85509 2.10907 2.12499 2.04857 2.11812 2.11280 2.05214 2.11748 2.01615 2.14802 2.01814 2.10605 2.15876 1.96797 2.01022 1.86288 1.95760 1.85775 1.78853 2.10952 2.06099 2.11259 2.13927 2.00336 2.14055 2.08613 2.09734 2.09970 1.91312 1.95291 1.91520 1.89514 1.90337 1.88326 2.13278 1.94291 2.20145 0.04522 3.07556 0.35171 -1.77132 2.47561 -2.88409 1.27606 -0.76019 3.09531 -0.08139 0.04896 -3.12773 1.56242 -1.56188 -1.66534 1.49355 -0.84734 1.26360 -2.94398 -2.97581 -0.86486 1.21074 1.25962 -2.91262 -0.83702 1.09664 -1.01106 -3.06913 -3.08778 1.08770 -0.97036 -1.01136 -3.11906 1.10606 -0.82776 -2.95707 1.26518 1.27375 -0.85556 -2.91649 -2.95602 1.19785 -0.86308 -2.85292 0.32411 -0.67137 2.50567 1.30114 -1.80501 0.04045 -3.12436 -3.11787 0.00051 -0.02581 3.12999 3.13245 0.00507 0.02619 -3.09106 3.10995 -0.00731 1.77931 -2.22655 -0.25447 -1.29999 0.97734 2.94941 -3.13395 0.00909 -0.05132 3.09172 -1.06104 1.04241 3.13232 2.91850 -1.26124 0.82868 0.97580 3.07924 -1.11403 0.64071 -2.61747 2.92303 -0.33515 -1.37443 1.65057 -3.13116 0.00592 -0.00339 3.13369 3.13885 0.00177 -0.00409 -3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000021 0.003958 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.969720e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 14 16 16 16 17 18 19 20 20 20 15 17 18 12 21 35 21 9 12 13 9 10 22 23 24 25 11 26 27 12 28 29 15 17 15 16 18 20 21 30 19 19 31 32 33 34 2.1667 2.1444 2.159 1.2659 1.4024 0.9956 1.2485 1.4933 1.4052 1.4383 1.5367 1.5414 1.1055 1.1074 1.1095 1.106 1.5424 1.1078 1.1054 1.529 1.104 1.1088 1.423 1.4167 1.4269 1.5275 1.4249 1.5487 1.5309 1.11 1.4068 1.4091 1.0909 1.1036 1.102 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 21 9 9 12 9 9 9 10 10 22 7 7 7 8 8 24 8 8 8 11 11 26 10 10 10 12 12 28 4 4 7 7 7 15 15 15 16 1 1 13 14 14 14 20 20 21 2 2 13 3 3 14 17 17 18 16 16 16 32 32 33 5 5 6 5 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 35 12 13 13 10 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 11 11 15 17 17 16 18 18 13 14 14 20 21 30 21 30 30 13 19 19 14 19 19 18 31 31 32 33 34 33 34 34 6 16 16 109.0362 125.8167 116.3725 117.6016 110.005 108.468 109.7369 111.301 109.6527 107.6313 111.7035 108.8065 107.8702 110.009 110.5515 107.7859 109.3272 109.5438 110.9121 110.1279 109.8869 107.0186 115.0999 112.1597 110.0256 106.5134 106.2222 106.2818 120.8409 121.7371 117.3858 121.3693 121.048 117.5756 121.3262 115.5131 123.0726 115.6279 120.6663 123.6914 112.7645 115.1728 106.7333 112.161 106.4364 102.4785 120.8628 118.088 121.0449 122.5692 114.7842 122.6465 119.526 120.1706 120.3029 109.6156 111.8941 109.7318 108.5849 109.0539 107.9013 122.1968 111.3267 126.1308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 35 35 12 12 12 13 13 13 9 9 13 13 9 9 12 12 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 26 26 26 27 27 27 10 10 28 28 29 29 7 7 17 17 7 7 15 15 16 16 18 18 15 15 15 18 18 18 15 15 16 16 14 14 14 21 21 21 30 30 30 14 14 20 20 30 30 2 2 13 13 3 3 14 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 21 21 9 9 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 19 19 19 6 16 8 24 25 8 24 25 4 11 4 11 15 17 15 17 7 24 25 7 24 25 7 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 4 7 4 7 4 7 1 14 1 14 2 19 2 19 1 13 1 13 20 21 30 20 21 30 3 19 3 19 32 33 34 32 33 34 32 33 34 5 6 5 6 5 6 18 31 18 31 17 31 17 2.5881 176.2205 20.2133 -101.4275 141.9028 -165.1925 73.1666 -43.503 177.4783 -4.675 2.9437 -179.2096 89.5317 -89.4793 -95.4136 85.5754 -48.5968 72.347 -168.7255 -170.5464 -49.6026 69.3248 72.1252 -166.931 -48.0035 62.8179 -57.9435 -175.8556 -176.9313 62.3073 -55.6048 -57.9547 -178.7161 63.3718 -47.362 -169.3467 72.5772 73.0429 -48.9418 -167.018 -169.3073 68.7079 -49.3682 -163.6555 18.5183 -38.6736 143.5002 74.331 -103.4952 2.3638 -179.0096 -178.5921 0.0345 -1.4241 179.3498 179.5286 0.3024 1.4353 -177.1251 178.1221 -0.4383 101.9501 -127.5667 -14.5746 -74.4813 56.0019 168.994 -179.5395 0.5386 -2.917 177.1611 -60.7558 59.7663 179.5073 167.2549 -72.2231 47.518 55.9455 176.4675 -63.7914 36.7152 -149.9577 167.4892 -19.1837 -78.742 94.5851 -179.4552 0.2921 -0.2082 179.5392 179.8364 0.0893 -0.2361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 610.8681100000002 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.03765 0.97381 1.05894 0.71978 1.05339 0.78868 0.32314 0.82611 0.03826 0.01612 0.03046 1.03651 0.96971 0.90141 0.87945 1.05332 0.56308 0.55273 0.82862 0.02401 0.02808 0.02747 1.03861 0.97232 0.77755 1.00058 1.06137 0.37208 0.71192 0.83865 0.01259 0.02823 0.02879 1.13242 0.85924 0.96841 0.84735 1.24843 1.04485 1.12358 0.37838 0.34594 0.26289 1.13230 0.85943 0.94880 0.87860 1.19779 1.26264 1.00741 0.40816 0.49901 0.21119 1.13245 0.85921 0.97471 0.82763 1.08392 1.02901 1.29968 0.18597 0.34841 0.43477 1.15918 0.83097 0.80993 0.77443 0.95041 1.17475 0.95719 0.13043 0.43859 0.09350 1.17425 0.81423 0.72237 0.63618 0.86672 0.89325 0.91337 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0.81385 0.80616 0.24008 0.90443 0.72526 0.82662 0.10340 0.18551 0.10514 0.51226 0.27275 0.51152 0.26856 0.51073 0.25482 0.51178 0.24452 0.51304 0.27426 0.51406 0.26365 0.50543 0.24475 0.50527 0.25408 0.48971 0.26741 0.50949 0.21524 0.51161 0.24500 0.50891 0.25826 0.50874 0.23969 0.47122 0.14566 -2.5601 -1.1759 3.7691 4.7056 -160.3606 -158.7057 -168.8188 8.3635 -4.2134 2.9170 2.2678 3.9227 -6.1904 8.3635 -4.2134 2.9170 -216.5038 -123.9267 26.1771 -32.0027 -18.3403 34.4841 14.1970 -53.6574 -4.5254 -5.1377 -8484.3322 -3368.0140 -1032.7213 131.2971 179.9406 -150.7509 -103.7864 93.0352 -148.7663 -1889.7613 -1439.7917 -779.8585 -33.1545 9.8360 -53.5868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 610.8681100000002 AuxInfo=1/0/N:20,10,8,11,9,19,16,18,17,12,14,15,13,21,3,2,1,7,4,5,6/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35IIIO1OO1NCCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s1s13s14;s14;s2s13;s3s14;s17s18;s16;s5s6s16;s8;s8;s9;s9;s10;s10;s11;s11;s16;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.139489 0.000000 6.294677 6.027731 0.000000 4.024271 3.922654 6.834307 0.000000 4.659628 6.978733 3.633598 7.182952 0.000000 5.545739 8.509059 3.786421 8.088008 2.321960 0.000000 3.193056 3.315057 6.423859 2.324008 5.913608 7.384988 0.000000 4.326178 4.957907 8.671996 4.190776 7.431909 9.137409 2.507721 0.000000 3.728519 3.847723 7.203374 3.721635 6.133185 7.914759 1.493268 1.536745 0.000000 5.188110 4.778745 9.250590 3.756770 8.526237 10.103476 2.865242 1.541384 2.521534 0.000000 4.633546 4.638166 8.696400 2.444682 8.311626 9.600363 2.507827 2.515638 2.987848 1.542375 0.000000 3.739714 3.710030 7.189170 1.265863 7.041609 8.251661 1.405249 2.932650 2.580801 2.591817 1.528997 0.000000 3.063772 3.118017 4.986213 2.727743 4.775020 6.174213 1.438312 3.814352 2.491326 4.289650 3.824767 2.432362 0.000000 3.143880 5.014822 3.162917 4.522576 2.821714 3.721496 3.822836 5.951077 4.641465 6.660948 6.083984 4.651086 2.512706 0.000000 2.166669 4.439192 4.461598 3.461092 3.747584 4.922171 2.494938 4.580722 3.364348 5.280085 4.726946 3.364888 1.423046 1.426860 0.000000 3.372957 6.541096 3.463889 5.624928 2.423230 2.481256 5.068249 6.988908 5.809390 7.803661 7.177702 5.815493 3.905535 1.527518 2.575962 0.000000 4.403877 2.144358 4.379985 3.351804 5.015285 6.427790 2.485474 4.760477 3.354901 5.049109 4.652509 3.277721 1.416685 2.871182 2.428693 4.397632 0.000000 4.451180 4.404371 2.159027 4.868254 3.275532 4.211914 4.270085 6.543407 5.103202 7.110648 6.574297 5.084340 2.831844 1.424927 2.412010 2.596012 2.432785 0.000000 4.966031 3.068869 3.032760 4.398952 4.386886 5.593716 3.776084 6.063446 4.600674 6.443275 5.991161 4.548674 2.457972 2.486422 2.801501 3.897713 1.406785 1.409102 0.000000 4.154342 7.237828 3.732976 5.852982 3.783296 2.910624 5.894556 7.975690 6.879509 8.592632 7.725719 6.340659 4.760673 2.561722 3.531938 1.548671 5.166630 3.314798 4.579711 0.000000 4.532064 7.360754 3.328467 7.016606 1.402395 1.248546 6.173092 7.927041 6.677092 8.893461 8.440350 7.097904 4.969169 2.581932 3.740853 1.530916 5.269116 3.199197 4.546566 2.555529 0.000000 5.140838 5.490562 9.311223 5.256515 7.860953 9.719467 3.441540 1.105540 2.158740 2.199124 3.491806 3.992009 4.633510 6.692610 5.387630 7.714708 5.460239 7.236345 6.724974 8.814701 8.508722 0.000000 3.776950 5.780570 8.879209 4.325681 7.370689 8.925052 2.861749 1.107382 2.176523 2.179515 2.733563 3.166225 4.093192 5.945422 4.552943 6.784683 5.257710 6.753292 6.484598 7.720589 7.764504 1.786098 0.000000 4.703175 3.257756 7.235522 4.239073 6.424487 8.343852 2.128134 2.181580 1.109473 2.870613 3.548665 3.165771 2.859895 5.055087 3.944173 6.350138 3.257533 5.231437 4.493395 7.461526 7.095710 2.430395 3.088019 0.000000 3.278656 4.508674 6.888785 4.389795 5.321239 7.188686 2.113470 2.185913 1.106024 3.482288 3.906145 3.368026 2.628589 4.248647 3.075359 5.253913 3.594937 4.864740 4.616942 6.475424 5.966352 2.565520 2.449443 1.789939 0.000000 5.899548 4.175016 9.227395 4.049293 8.770420 10.447244 3.128632 2.178436 2.741758 1.107818 2.186812 2.962290 4.428864 6.911122 5.614368 8.185736 4.888702 7.146312 6.289599 9.004512 9.215142 2.550306 3.094028 2.646217 3.798722 0.000000 5.921268 5.808996 10.332954 4.602245 9.481868 11.041617 3.921249 2.194079 3.490753 1.105366 2.181890 3.523560 5.356747 7.672910 6.269483 8.745628 6.152546 8.185886 7.545559 9.509897 9.845573 2.527761 2.552846 3.839916 4.344822 1.779297 0.000000 5.562996 4.750432 9.173382 2.606431 9.148693 10.359721 3.316106 3.489940 3.918558 2.209580 1.103989 2.125139 4.497331 6.766184 5.487655 7.907079 5.100518 7.116098 6.415271 8.320915 9.216639 4.365927 3.794718 4.290797 4.904452 2.491162 2.608693 0.000000 4.377543 5.631255 9.129185 2.818960 8.508859 9.649326 3.079988 2.865159 3.546159 2.186235 1.108797 2.124735 4.330829 6.324286 4.950408 7.228659 5.357278 7.012503 6.623213 7.697002 8.540270 3.844180 2.638064 4.317562 4.267609 3.095826 2.456946 1.770482 0.000000 2.634595 6.948488 4.548922 5.632048 2.744168 2.941276 4.952374 6.584334 5.569526 7.496514 6.915454 5.690986 4.030552 2.131175 2.609668 1.110045 4.831195 3.454980 4.614468 2.145558 2.076123 7.292425 6.227007 6.257743 4.924397 8.006766 8.358506 7.733787 6.827865 0.000000 6.056720 3.112777 3.040231 5.145045 5.050560 6.184266 4.654012 6.871215 5.412267 7.150374 6.741755 5.348370 3.444571 3.468462 3.892434 4.768987 2.170681 2.174179 1.090950 5.336826 5.243178 7.473328 7.392429 5.127927 5.497583 6.855480 8.252925 7.052277 7.461989 5.581847 0.000000 3.743926 7.081334 4.487062 5.140331 4.594716 3.956170 5.502197 7.573533 6.612215 8.058775 7.059099 5.731928 4.534614 2.816928 3.387276 2.182591 5.093910 3.687617 4.750358 1.103558 3.492706 8.492449 7.261121 7.282440 6.329685 8.534772 8.926315 7.601572 6.947066 2.441708 5.575266 0.000000 5.015272 7.113759 3.038196 6.095789 4.119819 3.169660 6.278885 8.528919 7.337597 9.049727 8.152430 6.694921 5.029034 2.843390 3.990887 2.210301 5.139370 3.101153 4.323862 1.101959 2.933793 9.374362 8.390505 7.795884 7.016312 9.351250 10.016526 8.651376 8.235200 3.085724 4.895550 1.790895 0.000000 4.728632 8.317465 4.411125 6.828935 4.073468 2.620327 6.838679 8.784483 7.746209 9.473959 8.620396 7.291815 5.758371 3.506592 4.453546 2.183535 6.225660 4.295462 5.616436 1.102818 2.709654 9.595395 8.437996 8.375921 7.253716 9.947130 10.350655 9.250499 8.501453 2.496105 6.347682 1.796847 1.782586 0.000000 5.566905 7.766565 4.055445 8.169757 0.995598 2.395590 6.840660 8.248367 6.959565 9.397733 9.252977 8.004851 5.718571 3.792555 4.735559 3.288485 5.880249 4.098134 5.173898 4.510507 1.966907 8.597666 8.193760 7.191988 6.099627 9.618660 10.341683 10.102919 9.455369 3.582384 5.718288 5.408809 4.779931 4.634469 0.000000 0.1564018 0.0994053 0.0659022 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11476 NPrTT= 56718 LenC2= 10332 LenP2D= 33164. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 4.14D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -855.128493747100 -854.624079305457 0.504414441643 -855.205020621248 -0.580941315791 -855.424131714107 -0.219111092859 -855.493939591608 -0.069807877501 -855.526079364297 -0.032139772689 -855.529010018591 -0.002930654293 -855.529602577656 -0.000592559065 -855.529672703070 -0.000070125414 -855.529677938973 -0.000005235903 -855.529679523179 -0.000001584206 -855.529679668020 -0.000000144842 -855.529679687275 -0.000000019254 -855.529679690636 -0.000000003361 -855.529679691824 -0.000000001188 -855.529679691887 -0.000000000064 -855.529679691895 -0.000000000007 -855.529679691894 0.000000000001 -855.529679692 18 8.283717896650e+02 -5.149219412231e+03 1.881342329166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 195755 IEndB= 195755 NGot= 402653184 MDV= 402532392 LenX= 402532392 LenY= 402473870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.00723512e+00 -4.62620023e-01 1.48287093e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 53 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007120963 -0.009374575 -0.000980681 -0.010502200 0.004848007 0.000880005 0.012822423 0.008671329 -0.001097196 0.025006117 0.021048783 -0.062104168 -0.019029882 0.006432143 0.022798937 0.064593507 -0.013166417 -0.023576274 -0.002225967 -0.004327383 0.011687609 -0.000868362 -0.004541565 0.005574867 0.002584720 0.000763100 0.003798510 -0.009459313 -0.001019726 0.003789326 -0.011249103 -0.002689166 -0.005870648 -0.009961351 -0.013047552 0.048623514 -0.022860792 -0.004072380 -0.003115482 0.010258183 -0.014036097 0.003039732 -0.001538198 0.004579947 0.000463268 0.002032215 -0.013930829 -0.002893874 0.000620393 0.000219607 -0.000049175 -0.001170297 0.005245957 -0.000456515 0.003800657 0.015718338 0.001885797 0.005089454 -0.002566103 -0.012331449 -0.043475835 0.003588194 0.016874041 0.000878990 0.002055145 0.000656565 0.000742524 0.001679897 -0.001393286 0.000250106 -0.004016083 -0.000359508 -0.002260584 0.002287788 -0.004049793 0.001568864 -0.000154937 0.000896711 0.000368689 0.000136505 -0.000221624 0.005063552 -0.001336125 0.001248855 0.001866345 0.002284914 0.001908812 0.005216434 0.017639288 -0.001857406 -0.000816200 -0.005066283 -0.000417991 -0.003745544 -0.001290321 -0.001108973 -0.000064278 0.001919192 0.000789578 0.001973098 -0.002402855 0.001047655 0.001612595 -0.002079735 -0.004079740 0.064593507 0.013340323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.544633300476 -855.544675655262 -0.000042354786 -855.544672420901 0.000003234361 -855.544676102036 -0.000003681135 -855.544676172750 -0.000000070715 -855.544676189351 -0.000000016601 -855.544676191964 -0.000000002613 -855.544676192042 -0.000000000078 -855.544676192045 -0.000000000003 -855.544676192 9 8.275935905831e+02 -5.114225439567e+03 1.864278695757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 195755 IEndB= 195755 NGot= 402653184 MDV= 402532392 LenX= 402532392 LenY= 402473870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817333 -18.774068 -18.731327 -14.045638 -10.047468 -10.002802 -9.983601 -9.983316 -9.981582 -9.979467 -9.963540 -9.949603 -9.946540 -9.944295 -9.914591 -9.911076 -9.910643 -9.895769 -1.024234 -0.950892 -0.944226 -0.876112 -0.822884 -0.764718 -0.749166 -0.720499 -0.708257 -0.688610 -0.658448 -0.650918 -0.647093 -0.620639 -0.605001 -0.579686 -0.564642 -0.555694 -0.535359 -0.506358 -0.482462 -0.467994 -0.450013 -0.442285 -0.429801 -0.421165 -0.414572 -0.410152 -0.404261 -0.395580 -0.391195 -0.381164 -0.375337 -0.374318 -0.356506 -0.351130 -0.349306 -0.339984 -0.335576 -0.325327 -0.323162 -0.316971 -0.312867 -0.306675 -0.301636 -0.291113 -0.287634 -0.281779 -0.253636 -0.249888 -0.247244 -0.246480 -0.241976 -0.229137 -0.225458 -0.216040 -0.200967 -0.111622 -0.076839 -0.074854 -0.070412 -0.068970 -0.054656 -0.028629 0.013775 0.020287 0.021735 0.033780 0.036473 0.038767 0.043625 0.044663 0.053539 0.055495 0.068250 0.083423 0.093106 0.107961 0.114324 0.116165 0.122651 0.127759 0.133060 0.136947 0.141226 0.153399 0.156856 0.162506 0.168789 0.171979 0.175285 0.177895 0.184297 0.187035 0.188793 0.200133 0.208390 0.211849 0.218814 0.223326 0.233672 0.240607 0.247597 0.255806 0.269937 0.274670 0.283286 0.285083 0.291195 0.305461 0.306562 0.313411 0.319071 0.326048 0.328424 0.337934 0.342747 0.344072 0.352920 0.356006 0.376441 0.379107 0.388993 0.390025 0.403013 0.409925 0.411133 0.418233 0.424530 0.427681 0.443179 0.448957 0.450907 0.454561 0.466812 0.476977 0.487960 0.490794 0.503747 0.507815 0.515447 0.525739 0.531179 0.548515 0.559720 0.579677 0.605085 0.620874 0.627202 0.643128 0.656369 0.683475 0.685913 0.705862 0.752906 0.770598 0.778195 0.790102 0.802006 0.810755 0.825303 0.829070 0.835556 0.851591 0.857199 0.866591 0.868538 0.908358 0.931876 0.937236 0.948952 0.973083 0.982846 0.990847 0.996951 1.008862 1.029624 1.031886 1.062365 1.088545 1.092656 1.107158 1.109653 1.117073 1.120644 1.131990 1.160570 1.166873 1.178586 1.207571 1.237582 1.249328 1.273609 1.336556 1.351068 1.375223 1.380590 1.439706 1.555602 1.590185 1.724980 1.739115 13.363169 14.026475 14.222685 22.275650 22.429249 22.436875 22.511679 22.540774 22.558824 22.586337 22.602967 22.640512 22.646254 22.660677 22.668035 22.684384 22.793586 31.558317 41.453662 41.540758 41.584372 29.115886 29.116777 29.117064 22.045196 15.957481 15.957935 15.955569 15.955525 15.956168 15.955761 15.955134 15.958405 15.955859 15.953442 15.957389 15.958093 15.955786 15.956602 2.508449 2.361020 2.855855 2.057385 1.522849 1.446614 1.401379 1.377311 1.296595 1.589900 0.568223 1.084015 0.954059 1.569684 1.438685 1.491593 1.496677 1.426368 1.564950 1.440663 1.234511 1.275466 1.397344 1.292069 1.289443 2.169133 1.277426 1.371668 1.067511 1.122178 1.314445 1.354724 1.263969 1.266608 1.780713 1.688534 1.500005 1.281409 1.071197 1.452576 1.213476 1.250154 1.512853 1.326258 1.244658 1.125395 1.153925 2.107725 0.803553 0.692383 0.701569 0.665764 1.973354 0.904717 1.150618 1.905262 2.357857 1.270982 1.534209 1.514295 1.384925 1.285652 2.112975 2.030287 0.861257 0.517818 0.338169 0.518357 0.532983 0.486818 0.451901 0.335611 0.417923 1.300976 0.788020 1.664393 1.078756 1.173465 1.182388 1.213571 1.233829 1.593226 1.527192 1.445048 1.517157 1.689633 1.648200 1.378024 1.134742 1.427156 1.254626 1.205375 1.314380 1.400675 1.226059 1.263835 1.317317 1.518878 1.504594 1.219403 1.390630 1.838587 1.413401 1.661977 1.477915 1.616227 1.405391 1.404914 1.345442 1.439916 1.515517 1.872499 1.497062 1.697951 1.783750 1.866554 1.677275 1.932595 1.723424 1.830412 1.856356 2.172307 1.586981 2.319982 2.224037 2.165179 2.000520 2.220717 2.058495 1.769155 1.691105 2.276904 1.723175 1.835735 2.201343 2.247027 2.807621 2.561676 2.069573 2.066732 2.286115 1.749652 2.143949 3.576381 1.815157 2.246731 2.657581 2.746578 2.096296 2.197962 2.128790 2.116770 2.389674 2.291616 2.246009 2.082718 2.205093 1.880118 1.878611 2.214742 2.220178 2.236358 2.773882 2.510662 2.742372 2.479028 2.553306 2.764568 2.664174 2.797878 3.008257 2.862903 2.924428 2.637844 2.682356 2.464930 2.832668 2.912579 2.785315 2.570852 2.814066 2.505211 2.587139 2.642551 2.646336 2.736066 2.796045 2.775936 2.490997 2.930923 2.530428 2.098268 2.254759 2.659288 2.700371 2.804574 2.702589 2.763702 4.237789 4.768068 5.200043 5.172244 2.896164 2.990980 3.029086 57.398369 57.399165 57.399104 57.400007 57.375551 57.380202 57.402069 57.391519 57.385601 57.374750 57.375665 57.376757 57.368232 57.379563 80.072103 105.852363 105.840506 105.842551 8.275935905831D+02 PT5930.900S 2017-11-20T14:13:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 I I I O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.133651 0.135618 0.157306 -0.211489 -0.405342 -0.175748 -0.319391 -0.399465 -0.391902 -0.402608 -0.495007 0.184922 0.792897 0.886364 -0.760874 -0.371121 -0.551577 -0.614151 -0.097347 -0.677270 0.114956 0.214993 0.219922 0.234454 0.243700 0.212697 0.222295 0.249817 0.240651 0.242873 0.275270 0.243392 0.232824 0.251568 0.383120 0.00000 -10.00280 -9.98360 -9.98332 -9.98158 -9.97947 -9.96354 -9.94960 -9.94654 -9.94429 -9.91459 -9.91108 -9.91064 -9.89577 -1.02423 -0.95089 -0.94423 -0.87611 -0.82288 -0.76472 -0.74917 -0.72050 -0.70826 -0.68861 -0.65845 -0.65092 -0.64709 -0.62064 -0.60500 -0.57969 -0.56464 -0.55569 -0.53536 -0.50636 -0.48246 -0.46799 -0.45001 -0.44228 -0.42980 -0.42117 -0.41457 -0.41015 -0.40426 -0.39558 -0.39120 -0.38116 -0.37534 -0.37432 -0.35651 -0.35113 -0.34931 -0.33998 -0.33558 -0.32533 -0.32316 -0.31697 -0.31287 -0.30667 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0.86854 0.90836 0.93188 0.93724 0.94895 0.97308 0.98285 0.99085 0.99695 1.00886 1.02962 1.03189 1.06237 1.08855 1.09266 1.10716 1.10965 1.11707 1.12064 1.13199 1.16057 1.16687 1.17859 1.20757 1.23758 1.24933 1.27361 1.33656 1.35107 1.37522 1.38059 1.43971 1.55560 1.59019 1.72498 1.73911 13.36317 14.02648 14.22269 22.27565 22.42925 22.43688 22.51168 22.54077 22.55882 22.58634 22.60297 22.64051 22.64625 22.66068 22.66803 22.68438 22.79359 31.55832 41.45366 41.54076 41.58437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81733 -18.77407 -18.73133 -14.04564 -10.04747 -10.00280 -9.98360 -9.98332 -9.98158 -9.97947 -9.96354 -9.94960 -9.94654 -9.94429 -9.91459 -9.91108 -9.91064 -9.89577 -1.02423 -0.95089 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.03855 0.96819 1.05493 0.71375 1.05470 0.79544 0.33279 0.83583 0.03844 0.01553 0.03081 1.03739 0.96650 0.86875 0.89999 1.05738 0.53274 0.59046 0.83771 0.02311 0.02909 0.02805 1.03900 0.96768 0.77403 0.99204 1.06148 0.39339 0.71521 0.84607 0.01216 0.02811 0.02879 1.13252 0.85917 0.97204 0.86949 1.24971 1.04040 1.08765 0.39569 0.36210 0.27505 1.13237 0.85935 0.95432 0.89205 1.17996 1.26468 0.99859 0.39945 0.50224 0.21821 1.13254 0.85913 0.97836 0.85001 1.06147 1.02065 1.29229 0.20952 0.36241 0.44406 1.15918 0.83098 0.81112 0.76851 0.95622 1.16519 0.96191 0.12905 0.42394 0.09168 1.17426 0.81424 0.72243 0.63894 0.85872 0.89555 0.91455 0.06523 0.15119 0.16344 1.17434 0.81419 0.73308 0.63764 0.91437 0.93108 0.77875 0.13109 0.19084 0.09121 1.17427 0.81428 0.72203 0.63300 0.89489 0.91664 0.85255 0.15116 0.18581 0.05314 1.17425 0.81418 0.72511 0.64555 0.86043 0.92784 0.89784 0.12531 0.20242 0.11626 1.17459 0.81407 0.79187 0.26757 0.88757 0.74729 0.82822 0.08313 0.15139 0.06657 1.17433 0.81395 0.75823 0.31389 0.84374 0.89955 0.83464 -0.11637 -0.43494 0.13083 1.17438 0.81388 0.75525 0.39097 0.89836 0.88931 0.79231 -0.24530 -0.39718 0.12982 1.17457 0.81366 0.73763 0.82126 0.92278 0.76742 0.81609 0.25719 0.11518 0.30149 1.17426 0.81396 0.72231 0.63916 0.86011 0.91668 0.87539 0.08888 0.18488 0.08116 1.17454 0.81378 0.74086 0.76688 0.85281 0.85969 0.81043 0.14820 0.06541 0.28385 1.17454 0.81376 0.73837 0.78403 0.79973 0.90145 0.81562 0.13030 0.13740 0.28817 1.17437 0.81399 0.75880 0.50316 0.88852 0.95680 0.77861 -0.14707 0.19007 0.19384 1.17423 0.81433 0.72388 0.70479 0.92974 0.94404 0.83773 0.19085 0.22077 0.12292 1.17471 0.81388 0.80749 0.26092 0.88548 0.70948 0.81661 0.09517 0.18695 0.09870 0.51238 0.27040 0.51249 0.26817 0.51327 0.24635 0.51428 0.23547 0.51311 0.27373 0.51405 0.26369 0.50804 0.23787 0.50703 0.25406 0.50184 0.25171 0.51153 0.21188 0.50935 0.25256 0.50809 0.25826 0.50689 0.24273 0.47249 0.14524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 I I I O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.121037 0.128826 0.142044 -0.243821 -0.401226 -0.210453 -0.297790 -0.398560 -0.396592 -0.397762 -0.489161 0.187729 0.782144 0.798190 -0.727263 -0.356781 -0.516465 -0.583357 -0.111083 -0.663289 0.150612 0.217221 0.219340 0.240379 0.250244 0.213157 0.222258 0.254086 0.238904 0.246448 0.276593 0.238098 0.233650 0.250373 0.382269 0.00000 -1.05998724e+00 -4.70574410e-01 1.61834369e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6942 -1.1961 4.1134 5.0606 -160.3416 -159.2431 -169.5587 8.1097 -4.9894 1.8331 2.7062 3.8047 -6.5109 8.1097 -4.9894 1.8331 -215.2471 -125.2828 33.5705 -29.6707 -18.8263 40.1706 18.8907 -56.3699 -3.0381 -6.6825 -8716.8514 -3444.2018 -1034.2307 147.6175 172.6918 -127.5098 -67.5188 85.4829 -110.3682 -1933.0163 -1471.9806 -792.8250 -33.1238 13.0680 -59.3744 0 -855.5446762 9.453E-9 3.263E-5 2.0119887,2.8286981,-4.8406868,6.0293803,-3.7094649,1.3628816 C01 [X(C14H14I3N1O3)] -1.0599872 -0.4705744 1.6183437 @ 0.000012867 0.000025024 0.000039016 -0.000008121 0.000014570 -0.000032784 -0.000013791 -0.000006211 -0.000007641 -0.000054726 0.000054688 0.000085571 0.000013011 0.000010143 -0.000032727 -0.000069092 0.000036354 0.000056859 0.000017043 -0.000027057 -0.000010131 0.000006430 -0.000028058 -0.000003131 -0.000007465 0.000038642 -0.000015651 0.000013695 0.000016845 0.000014499 -0.000014328 0.000069842 0.000011319 0.000053397 -0.000167196 -0.000072715 0.000037440 0.000033888 -0.000008292 -0.000014241 0.000055550 -0.000003986 0.000007920 -0.000001001 -0.000037106 0.000009132 0.000050314 -0.000018651 0.000059538 -0.000021046 0.000021460 -0.000050699 -0.000023559 -0.000005435 -0.000017276 -0.000020127 -0.000022204 0.000004378 -0.000002082 -0.000015519 0.000035445 -0.000017054 -0.000077333 0.000004015 0.000010308 0.000006493 -0.000010645 0.000003568 0.000013924 -0.000011382 0.000001490 0.000029324 0.000016416 -0.000000733 0.000002477 0.000004709 -0.000016011 0.000004942 0.000001012 -0.000011660 0.000001071 -0.000019743 -0.000022690 0.000004953 0.000026688 -0.000028658 0.000013182 -0.000022418 -0.000055203 0.000030031 -0.000007296 0.000008704 -0.000003781 0.000004956 -0.000001095 0.000009916 -0.000012665 -0.000012016 0.000002748 -0.000015238 0.000015053 0.000008959 0.000021034 0.000016472 0.000010342 610.8681100000002 AuxInfo=1/0/N:20,10,8,11,9,19,16,18,17,12,14,15,13,21,3,2,1,7,4,5,6/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35IIIO1OO1NCCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s1s13s14;s14;s2s13;s3s14;s17s18;s16;s5s6s16;s8;s8;s9;s9;s10;s10;s11;s11;s16;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000210854 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H14I3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 610.8681100000002 0 1 AuxInfo=1/0/N:20,10,8,11,9,19,16,18,17,12,14,15,13,21,3,2,1,7,4,5,6/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35IIIO1OO1NCCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s1s13s14;s14;s2s13;s3s14;s17s18;s16;s5s6s16;s8;s8;s9;s9;s10;s10;s11;s11;s16;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18339.inp" -scrdir="/scratch/" chk=000210854-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210854 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 35 127 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000500 0.000104 0.102131 0.025888 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.854068e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.8084583386 241 545 241 75 75 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 610.8681100000002 AuxInfo=1/0/N:20,10,8,11,9,19,16,18,17,12,14,15,13,21,3,2,1,7,4,5,6/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35IIIO1OO1NCCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s1s13s14;s14;s2s13;s3s14;s17s18;s16;s5s6s16;s8;s8;s9;s9;s10;s10;s11;s11;s16;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.139488 0.000000 6.294677 6.027730 0.000000 4.024271 3.922654 6.834307 0.000000 4.659628 6.978733 3.633598 7.182952 0.000000 5.545738 8.509058 3.786421 8.088008 2.321960 0.000000 3.193057 3.315057 6.423859 2.324007 5.913609 7.384989 0.000000 4.326177 4.957908 8.671996 4.190776 7.431909 9.137408 2.507721 0.000000 3.728519 3.847723 7.203373 3.721636 6.133185 7.914758 1.493268 1.536745 0.000000 5.188110 4.778745 9.250590 3.756770 8.526237 10.103476 2.865242 1.541384 2.521534 0.000000 4.633547 4.638166 8.696400 2.444683 8.311627 9.600363 2.507827 2.515638 2.987848 1.542374 0.000000 3.739715 3.710030 7.189169 1.265864 7.041610 8.251661 1.405248 2.932650 2.580801 2.591816 1.528997 0.000000 3.063772 3.118016 4.986213 2.727743 4.775021 6.174213 1.438312 3.814351 2.491325 4.289650 3.824767 2.432362 0.000000 3.143880 5.014822 3.162917 4.522576 2.821715 3.721496 3.822837 5.951077 4.641465 6.660948 6.083984 4.651086 2.512706 0.000000 2.166670 4.439192 4.461598 3.461092 3.747584 4.922171 2.494939 4.580722 3.364348 5.280086 4.726946 3.364888 1.423046 1.426859 0.000000 3.372958 6.541095 3.463889 5.624928 2.423230 2.481255 5.068250 6.988908 5.809390 7.803662 7.177703 5.815493 3.905536 1.527518 2.575962 0.000000 4.403877 2.144358 4.379985 3.351804 5.015285 6.427790 2.485475 4.760477 3.354901 5.049110 4.652509 3.277721 1.416684 2.871181 2.428692 4.397631 0.000000 4.451180 4.404371 2.159027 4.868254 3.275533 4.211914 4.270086 6.543407 5.103202 7.110648 6.574297 5.084340 2.831845 1.424928 2.412010 2.596012 2.432785 0.000000 4.966031 3.068869 3.032759 4.398953 4.386887 5.593716 3.776085 6.063446 4.600674 6.443275 5.991161 4.548674 2.457973 2.486422 2.801501 3.897712 1.406785 1.409102 0.000000 4.154342 7.237828 3.732976 5.852982 3.783296 2.910623 5.894557 7.975690 6.879508 8.592633 7.725719 6.340660 4.760673 2.561722 3.531938 1.548671 5.166629 3.314798 4.579711 0.000000 4.532064 7.360754 3.328467 7.016606 1.402395 1.248546 6.173092 7.927041 6.677092 8.893462 8.440351 7.097904 4.969170 2.581933 3.740853 1.530915 5.269116 3.199197 4.546565 2.555529 0.000000 5.140838 5.490562 9.311222 5.256515 7.860953 9.719466 3.441540 1.105540 2.158740 2.199124 3.491806 3.992009 4.633510 6.692610 5.387630 7.714709 5.460239 7.236345 6.724974 8.814701 8.508721 0.000000 3.776950 5.780570 8.879209 4.325682 7.370689 8.925052 2.861749 1.107382 2.176524 2.179515 2.733563 3.166225 4.093192 5.945423 4.552944 6.784684 5.257710 6.753293 6.484598 7.720589 7.764504 1.786098 0.000000 4.703174 3.257756 7.235521 4.239073 6.424487 8.343851 2.128134 2.181580 1.109473 2.870614 3.548665 3.165771 2.859894 5.055087 3.944173 6.350138 3.257533 5.231437 4.493395 7.461526 7.095710 2.430395 3.088020 0.000000 3.278655 4.508674 6.888785 4.389795 5.321239 7.188685 2.113471 2.185913 1.106024 3.482289 3.906145 3.368026 2.628588 4.248647 3.075359 5.253912 3.594937 4.864740 4.616941 6.475424 5.966352 2.565521 2.449444 1.789939 0.000000 5.899548 4.175017 9.227395 4.049294 8.770421 10.447244 3.128632 2.178437 2.741759 1.107818 2.186812 2.962290 4.428864 6.911122 5.614368 8.185736 4.888702 7.146313 6.289600 9.004512 9.215142 2.550306 3.094028 2.646218 3.798723 0.000000 5.921268 5.808996 10.332953 4.602246 9.481868 11.041616 3.921249 2.194079 3.490753 1.105366 2.181889 3.523560 5.356747 7.672910 6.269483 8.745628 6.152546 8.185886 7.545559 9.509897 9.845573 2.527761 2.552846 3.839916 4.344822 1.779297 0.000000 5.562997 4.750433 9.173382 2.606432 9.148694 10.359721 3.316106 3.489941 3.918559 2.209580 1.103990 2.125139 4.497331 6.766185 5.487656 7.907080 5.100519 7.116099 6.415272 8.320916 9.216640 4.365928 3.794718 4.290798 4.904452 2.491162 2.608693 0.000000 4.377543 5.631255 9.129184 2.818960 8.508860 9.649325 3.079987 2.865159 3.546159 2.186234 1.108797 2.124734 4.330828 6.324286 4.950408 7.228659 5.357278 7.012503 6.623213 7.697002 8.540270 3.844180 2.638064 4.317562 4.267609 3.095826 2.456946 1.770482 0.000000 2.634595 6.948488 4.548922 5.632047 2.744168 2.941276 4.952374 6.584333 5.569525 7.496514 6.915454 5.690986 4.030552 2.131175 2.609668 1.110046 4.831195 3.454980 4.614468 2.145559 2.076123 7.292425 6.227007 6.257742 4.924397 8.006766 8.358505 7.733788 6.827864 0.000000 6.056719 3.112776 3.040230 5.145045 5.050561 6.184266 4.654013 6.871215 5.412266 7.150374 6.741755 5.348370 3.444571 3.468462 3.892433 4.768987 2.170681 2.174179 1.090950 5.336826 5.243178 7.473327 7.392429 5.127926 5.497582 6.855480 8.252925 7.052278 7.461989 5.581847 0.000000 3.743927 7.081334 4.487062 5.140331 4.594716 3.956169 5.502197 7.573533 6.612215 8.058775 7.059100 5.731929 4.534615 2.816928 3.387276 2.182591 5.093910 3.687617 4.750358 1.103559 3.492707 8.492449 7.261121 7.282439 6.329685 8.534773 8.926315 7.601572 6.947066 2.441709 5.575266 0.000000 5.015272 7.113759 3.038197 6.095788 4.119819 3.169660 6.278886 8.528919 7.337597 9.049727 8.152431 6.694921 5.029035 2.843390 3.990887 2.210301 5.139370 3.101154 4.323862 1.101959 2.933794 9.374362 8.390506 7.795884 7.016312 9.351250 10.016526 8.651377 8.235200 3.085724 4.895551 1.790895 0.000000 4.728632 8.317465 4.411126 6.828934 4.073469 2.620327 6.838680 8.784483 7.746209 9.473958 8.620396 7.291816 5.758372 3.506592 4.453546 2.183535 6.225660 4.295462 5.616436 1.102818 2.709654 9.595394 8.437996 8.375921 7.253716 9.947130 10.350655 9.250499 8.501452 2.496106 6.347682 1.796847 1.782586 0.000000 5.566905 7.766565 4.055445 8.169757 0.995597 2.395591 6.840661 8.248367 6.959565 9.397733 9.252977 8.004851 5.718572 3.792556 4.735560 3.288485 5.880249 4.098134 5.173898 4.510507 1.966908 8.597666 8.193760 7.191987 6.099626 9.618660 10.341683 10.102920 9.455369 3.582385 5.718288 5.408809 4.779932 4.634470 0.000000 C14H14I3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 610.8681100000002 AuxInfo=1/0/N:20,10,8,11,9,19,16,18,17,12,14,15,13,21,3,2,1,7,4,5,6/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35IIIO1OO1NCCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s10;s4s7s11;s7;;s1s13s14;s14;s2s13;s3s14;s17s18;s16;s5s6s16;s8;s8;s9;s9;s10;s10;s11;s11;s16;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1564018 0.0994053 0.0659022 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= 11476 NPrTT= 56718 LenC2= 10332 LenP2D= 33164. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 4.14D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -855.150343193461 -854.564017122090 0.586326071371 -855.207574389703 -0.643557267614 -855.468926887383 -0.261352497680 -855.515545456679 -0.046618569296 -855.542385683192 -0.026840226514 -855.544120315927 -0.001734632735 -855.544588405470 -0.000468089543 -855.544661361590 -0.000072956120 -855.544665867735 -0.000004506145 -855.544667758552 -0.000001890817 -855.544667868039 -0.000000109488 -855.544667907084 -0.000000039044 -855.544667916373 -0.000000009289 -855.544667917350 -0.000000000977 -855.544667917521 -0.000000000171 -855.544667917520 0.000000000002 -855.544667917510 0.000000000009 -855.544667918 18 8.275934370086e+02 -5.114225760037e+03 1.864279196773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 196147 IEndB= 196147 NGot= 402653184 MDV= 402532000 LenX= 402532000 LenY= 402473478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652589 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.29D+02 9.56D+00. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.44D+02 3.09D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.94D-01 9.69D-02. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.46D-04 1.79D-03. 87 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.48D-07 4.75D-05. 14 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.46D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 4.76D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.400 1.185 263.017 5.716 -2.971 146.726 535.852 2.444 487.674 21.837 -7.407 258.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5663S 2017-11-20T14:37:46.000+01:00 -18.81732 -18.77406 -18.73133 -14.04564 -10.04745 -10.00280 -9.98360 -9.98332 -9.98158 -9.97946 -9.96354 -9.94960 -9.94653 -9.94430 -9.91459 -9.91108 -9.91065 -9.89577 -1.02423 -0.95089 -0.94422 -0.87611 -0.82289 -0.76471 -0.74916 -0.72049 -0.70825 -0.68861 -0.65844 -0.65091 -0.64709 -0.62063 -0.60500 -0.57968 -0.56464 -0.55569 -0.53536 -0.50636 -0.48246 -0.46799 -0.45001 -0.44228 -0.42980 -0.42116 -0.41457 -0.41015 -0.40426 -0.39557 -0.39120 -0.38116 -0.37534 -0.37432 -0.35650 -0.35113 -0.34931 -0.33998 -0.33557 -0.32532 -0.32315 -0.31697 -0.31287 -0.30668 -0.30164 -0.29110 -0.28763 -0.28177 -0.25362 -0.24989 -0.24724 -0.24649 -0.24197 -0.22912 -0.22546 -0.21604 -0.20097 -0.11163 -0.07684 -0.07485 -0.07041 -0.06896 -0.05465 -0.02862 0.01375 0.02026 0.02174 0.03375 0.03645 0.03874 0.04357 0.04466 0.05357 0.05550 0.06823 0.08342 0.09310 0.10795 0.11432 0.11617 0.12265 0.12776 0.13306 0.13694 0.14122 0.15339 0.15685 0.16251 0.16878 0.17198 0.17529 0.17791 0.18430 0.18703 0.18880 0.20013 0.20837 0.21185 0.21883 0.22333 0.23366 0.24060 0.24760 0.25580 0.26994 0.27467 0.28328 0.28506 0.29119 0.30545 0.30651 0.31341 0.31909 0.32604 0.32843 0.33796 0.34277 0.34410 0.35296 0.35601 0.37644 0.37912 0.38904 0.39004 0.40302 0.40992 0.41111 0.41825 0.42451 0.42771 0.44309 0.44895 0.45090 0.45453 0.46682 0.47698 0.48797 0.49079 0.50374 0.50779 0.51547 0.52571 0.53119 0.54852 0.55973 0.57972 0.60509 0.62086 0.62725 0.64314 0.65639 0.68348 0.68592 0.70587 0.75291 0.77062 0.77819 0.79011 0.80203 0.81073 0.82530 0.82906 0.83555 0.85159 0.85719 0.86661 0.86855 0.90836 0.93189 0.93724 0.94895 0.97309 0.98284 0.99084 0.99696 1.00889 1.02962 1.03188 1.06236 1.08855 1.09268 1.10714 1.10964 1.11707 1.12063 1.13199 1.16058 1.16687 1.17858 1.20758 1.23758 1.24936 1.27358 1.33657 1.35109 1.37520 1.38060 1.43974 1.55561 1.59023 1.72499 1.73911 13.36318 14.02648 14.22271 22.27565 22.42926 22.43688 22.51168 22.54078 22.55882 22.58634 22.60297 22.64051 22.64626 22.66068 22.66804 22.68439 22.79359 31.55832 41.45367 41.54077 41.58437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 I I I O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.121094 0.128946 0.141981 -0.243854 -0.401257 -0.210514 -0.297852 -0.398536 -0.396479 -0.397887 -0.489174 0.187961 0.781777 0.798311 -0.727296 -0.356809 -0.516505 -0.583236 -0.111124 -0.663286 0.150738 0.217216 0.219331 0.240396 0.250188 0.213193 0.222278 0.254093 0.238904 0.246412 0.276605 0.238110 0.233649 0.250373 0.382254 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 I I I O O O N C C C C C C C C C C C C C C 0.121094 0.128946 0.141981 -0.243854 -0.019002 -0.210514 -0.297852 0.038011 0.094105 0.037584 0.003822 0.187961 0.781777 0.798311 -0.727296 -0.110396 -0.516505 -0.583236 0.165480 0.058847 0.150738 0.00000 1.12515499e+00 2.39687072e-01 1.62526543e+00 3.23400121e+02 1.18498096e+00 2.63017138e+02 5.71613900e+00 -2.97068846e+00 1.46726194e+02 -4.2976 -2.9817 -0.0003 -0.0001 0.0001 7.8878 24.9386 28.4804 42.1170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9211 28.4682 42.0780 47.2865 57.0567 77.1849 83.2836 88.9525 99.4986 101.5119 112.5714 139.1726 144.7520 156.8782 159.8774 167.6687 176.9422 194.5575 265.6396 298.6138 306.7020 320.5678 341.8467 372.8113 403.8142 444.9834 457.2809 473.6238 489.8269 502.5218 525.0551 557.8312 593.3266 616.4910 630.3600 632.9048 665.4538 695.0048 708.7207 751.1428 776.3833 815.7549 826.5433 877.7661 880.7810 909.5097 921.1425 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