Gaussian 09 GINC-KIMIK2022 CBGUSER 000296724 EM64L-G09RevD.01 22-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 251.6455999999999 0 1 AuxInfo=1/0/N:18,14,15,10,11,12,13,16,17,7,4,8,9,19,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3/rA:34ClCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5s6;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s2;s3;s4;s4;s5;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6476.inp" -scrdir="/scratch/" chk=000296724.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 000296724 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 4 5 20 4 6 21 22 23 7 8 24 7 9 25 10 11 12 13 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 1.7272 1.5438 1.5177 1.5432 1.0843 1.5234 1.5034 1.0852 1.0873 1.0891 1.5234 1.5081 1.1204 1.3497 1.4642 1.0763 1.4048 1.4023 1.4065 1.4073 1.3967 1.088 1.398 1.0893 1.3968 1.09 1.3957 1.0908 1.3989 1.0887 1.3978 1.0888 1.3962 1.0897 1.3971 1.0897 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 6 2 2 3 3 22 2 2 2 7 7 8 3 3 7 5 5 6 5 5 10 6 6 12 8 8 14 8 8 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 1 1 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 20 5 20 20 6 21 6 21 21 22 23 22 23 23 7 8 24 8 24 24 7 9 9 6 25 25 10 11 11 12 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 16 17 17 106.8528 123.5147 118.0996 120.2099 116.0616 105.5071 123.9843 116.1978 120.8498 117.4387 118.9962 119.7177 118.9869 119.8136 110.5815 103.7879 112.2067 108.8134 114.5305 107.9043 109.3175 111.1052 121.3199 127.574 112.7085 119.6931 127.5983 118.9812 121.6018 119.4133 120.4433 119.9532 119.6033 120.1983 120.0986 119.7028 120.1691 120.1178 119.7131 120.4387 119.8871 119.673 120.4557 119.6927 119.8508 120.2248 119.8453 119.9298 120.278 119.7625 119.9595 118.7116 120.6629 120.6255 118.7038 120.7056 120.5906 119.7159 120.1155 120.1685 118.9707 118.9429 122.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 5 5 20 20 5 5 20 20 3 3 3 4 4 4 20 20 20 6 6 21 21 2 2 4 4 21 21 2 2 8 8 24 24 2 2 7 7 24 24 3 3 9 9 3 3 7 7 5 5 11 11 5 5 10 10 6 6 13 13 6 6 12 12 8 8 26 26 8 8 27 27 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 21 6 21 22 23 22 23 7 8 24 7 8 24 7 8 24 22 23 22 23 7 9 7 9 7 9 6 25 6 25 6 25 10 11 10 11 10 11 5 25 5 25 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 1 17 1 17 1 16 1 16 1.5408 -138.2553 140.2355 0.4394 157.0283 15.8469 4.5053 -136.676 -1.9355 -126.1245 112.7742 62.1941 -61.9949 176.9039 -144.1564 91.6546 -29.4466 -157.8128 -16.493 -4.6787 136.6411 -0.4838 179.8288 -63.4974 116.8151 142.4242 -37.2632 1.7557 -178.2609 124.4234 -55.5931 -113.6001 66.3833 -85.7409 93.5562 156.2724 -24.4305 35.0698 -145.633 -0.8227 179.1955 178.8404 -1.1414 142.2664 -37.8754 -37.3657 142.4925 179.4711 -0.2968 0.1583 -179.6096 -179.5649 0.4334 -0.2707 179.7276 179.7165 -0.6704 -0.1421 179.4709 -179.5751 0.0908 0.2843 179.9501 0.0489 -179.9574 179.8178 -0.1885 0.1769 -179.8585 -179.8214 0.1432 -0.0544 179.9099 -179.6683 0.296 -0.2243 179.7753 -179.8896 0.11 -0.1445 179.8867 179.8618 -0.107 0.0317 -179.9995 -179.9328 0.036 -179.9389 0.1155 0.0968 -179.8488 -179.9221 0.0235 0.0782 -179.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55721 LenC2= 9573 LenP2D= 31248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.69D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00684 0.00801 0.01196 0.01484 0.01517 0.01698 0.01778 0.01786 0.02018 0.02050 0.02059 0.02074 0.02079 0.02091 0.02104 0.02110 0.02112 0.02115 0.02117 0.02121 0.02134 0.02136 0.02137 0.02144 0.02344 0.02911 0.02947 0.04938 0.05027 0.05710 0.06600 0.08783 0.09521 0.10976 0.12110 0.14850 0.15758 0.15971 0.15998 0.15999 0.16000 0.16001 0.16001 0.16004 0.16026 0.16131 0.18648 0.19713 0.21096 0.22001 0.22005 0.22012 0.22144 0.23369 0.23607 0.24191 0.24904 0.24946 0.25001 0.25260 0.27145 0.28301 0.29318 0.30131 0.31580 0.31733 0.32381 0.34726 0.34827 0.34853 0.34877 0.34904 0.34943 0.34957 0.35000 0.35079 0.35106 0.35268 0.35438 0.35687 0.36605 0.37206 0.41388 0.41576 0.41676 0.41688 0.44915 0.45144 0.45486 0.45844 0.46011 0.46089 0.46488 0.49793 0.52528 RFO step: Lambda=-9.33931049D-08. 1 2 0.00062748 0.00000020 0.00000031 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.44954 2.91984 2.89359 2.93398 2.06543 2.92582 2.85446 2.06721 2.06850 2.06760 2.88415 2.89162 2.10196 2.59145 2.79181 2.06947 2.68095 2.68181 2.69272 2.68980 2.66883 2.07445 2.67024 2.07215 2.66195 2.06955 2.66706 2.06902 2.67301 2.07120 2.67163 2.07143 2.66460 2.06699 2.65909 2.06684 2.07071 1.87769 2.11187 2.07977 2.05290 2.05637 1.84241 2.13328 2.00917 2.08393 2.09513 2.03517 2.08216 2.05061 2.05645 2.00246 1.79628 1.99341 1.88073 2.02164 1.89611 1.87008 1.92426 2.13708 2.22132 1.97688 2.11592 2.19022 2.09066 2.12551 2.06660 2.12471 2.10005 2.05842 2.11193 2.08287 2.08838 2.10800 2.08431 2.09077 2.11884 2.08866 2.07552 2.11973 2.08425 2.07904 2.09582 2.09265 2.09470 2.09925 2.09080 2.09314 2.07333 2.10904 2.10076 2.07206 2.10928 2.10184 2.08472 2.09886 2.09958 2.07850 2.08076 2.12391 0.06565 -2.41580 2.50224 0.02079 2.74698 0.21885 0.06725 -2.46087 -0.10367 -2.30965 1.89812 1.03817 -1.16781 3.03997 -2.56620 1.51101 -0.56440 -2.78708 -0.27561 -0.09923 2.41225 0.00455 3.11361 -1.09490 2.01416 2.50357 -0.67056 0.11364 -3.00950 2.30139 -0.82174 -1.87700 1.28305 -1.56090 1.54922 2.63932 -0.53374 0.52053 -2.65253 -0.07691 3.04530 3.09918 -0.06179 2.85889 -0.27820 -0.32106 2.82504 3.09979 -0.04254 -0.01138 3.12947 -3.10309 0.05359 0.00745 -3.11906 3.13196 -0.02939 -0.01402 3.10780 -3.13375 -0.01222 0.01218 3.13370 0.00648 -3.14086 -3.13437 0.00147 0.00138 -3.13676 3.12783 -0.01031 0.00739 3.13793 -3.11458 0.01596 -0.00376 3.13543 -3.12534 0.01384 0.00255 3.13646 -3.13328 0.00063 -0.00644 -3.14034 3.13169 -0.00221 3.13557 0.00152 0.00498 -3.12907 -3.13734 -0.00331 0.00664 3.14068 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00005 -0.00003 0.00003 0.00000 0.00004 0.00002 0.00004 0.00003 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00004 0.00002 0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00006 -0.00005 0.00008 0.00003 -0.00008 -0.00002 0.00006 0.00006 0.00006 0.00011 0.00015 -0.00007 -0.00003 0.00001 0.00010 0.00002 0.00006 -0.00001 0.00001 0.00004 0.00006 0.00003 0.00004 0.00001 0.00004 -0.00002 0.00005 0.00005 0.00002 0.00004 0.00003 0.00008 0.00006 0.00011 0.00006 0.00003 0.00003 0.00003 -0.00003 0.00001 -0.00002 0.00004 0.00011 0.00007 0.00009 -0.00019 0.00012 -0.00003 0.00002 0.00021 -0.00020 -0.00006 0.00013 -0.00002 -0.00008 0.00011 -0.00006 0.00000 -0.00001 0.00002 0.00005 -0.00005 -0.00001 0.00006 0.00001 -0.00007 -0.00009 0.00012 -0.00003 0.00005 -0.00004 0.00000 0.00005 -0.00007 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00013 -0.00005 -0.00008 0.00016 -0.00010 -0.00005 -0.00002 0.00002 0.00000 0.00011 0.00013 -0.00024 -0.00012 0.00001 -0.00007 0.00006 -0.00003 0.00021 0.00005 0.00029 0.00034 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0.00006 0.00004 0.00007 0.00012 0.00000 0.00005 -0.00004 -0.00007 -0.00034 -0.00038 -0.00015 -0.00003 0.00015 0.00027 -0.00005 -0.00003 -0.00003 -0.00001 -0.00008 0.00004 -0.00013 -0.00001 0.00023 -0.00001 0.00027 0.00002 0.00014 -0.00004 0.00002 -0.00016 -0.00003 0.00003 -0.00005 0.00001 0.00009 0.00003 -0.00003 -0.00008 -0.00008 0.00007 0.00016 0.00032 -0.00010 -0.00026 0.00007 -0.00008 -0.00022 -0.00018 0.00003 0.00016 0.00004 -0.00018 0.00005 0.00007 0.00006 0.00005 0.00008 0.00017 -0.00011 0.00004 -0.00001 0.00011 0.00003 0.00010 0.00008 0.00003 0.00002 0.00007 -0.00001 0.00005 -0.00005 0.00001 -0.00007 0.00002 0.00004 0.00002 0.00007 0.00002 0.00012 0.00007 0.00013 0.00008 0.00003 -0.00002 -0.00002 0.00002 0.00006 -0.00002 0.00010 0.00020 0.00021 0.00005 -0.00035 0.00002 0.00025 0.00013 0.00004 -0.00025 0.00002 0.00023 -0.00001 -0.00025 0.00027 -0.00022 -0.00002 0.00002 0.00000 -0.00002 0.00009 -0.00008 0.00005 0.00002 -0.00007 -0.00003 0.00013 -0.00010 0.00007 -0.00003 -0.00003 0.00003 -0.00008 0.00005 0.00004 -0.00004 0.00000 -0.00001 0.00010 -0.00009 -0.00002 -0.00003 0.00005 0.00000 -0.00003 0.00002 0.00017 -0.00009 -0.00008 0.00023 -0.00014 -0.00009 -0.00001 0.00001 0.00000 0.00018 0.00016 -0.00034 -0.00017 0.00005 -0.00026 -0.00005 -0.00008 -0.00001 -0.00020 -0.00014 0.00036 0.00052 0.00067 0.00030 0.00047 0.00061 0.00044 0.00061 0.00076 -0.00001 -0.00023 -0.00030 -0.00052 -0.00011 -0.00018 -0.00026 -0.00033 -0.00008 -0.00015 -0.00046 0.00010 -0.00031 0.00024 -0.00056 -0.00001 -0.00073 -0.00075 -0.00074 -0.00076 -0.00076 -0.00078 0.00037 -0.00021 0.00044 -0.00014 0.00011 0.00037 0.00003 0.00029 0.00001 -0.00006 0.00003 -0.00005 0.00004 0.00018 0.00002 0.00016 -0.00007 -0.00009 -0.00032 -0.00034 -0.00001 0.00014 0.00025 0.00039 -0.00005 -0.00002 0.00002 0.00005 -0.00005 0.00001 -0.00019 -0.00013 0.00015 -0.00008 0.00016 -0.00006 0.00000 -0.00018 -0.00014 -0.00032 0.00003 0.00005 -0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00006 0.00000 0.00012 0.00022 0.00034 -0.00007 -0.00019 0.00011 -0.00001 3.44932 2.91966 2.89362 2.93415 2.06547 2.92564 2.85451 2.06727 2.06856 2.06765 2.88423 2.89179 2.10185 2.59149 2.79180 2.06958 2.68098 2.68191 2.69280 2.68982 2.66886 2.07451 2.67023 2.07220 2.66190 2.06957 2.66700 2.06904 2.67305 2.07122 2.67170 2.07146 2.66472 2.06706 2.65922 2.06692 2.07074 1.87767 2.11185 2.07979 2.05296 2.05635 1.84251 2.13347 2.00938 2.08398 2.09478 2.03519 2.08241 2.05074 2.05649 2.00220 1.79630 1.99364 1.88072 2.02139 1.89639 1.86986 1.92424 2.13709 2.22132 1.97686 2.11601 2.19014 2.09071 2.12553 2.06653 2.12467 2.10018 2.05833 2.11199 2.08284 2.08835 2.10804 2.08423 2.09082 2.11888 2.08863 2.07551 2.11972 2.08435 2.07895 2.09580 2.09262 2.09475 2.09925 2.09077 2.09316 2.07350 2.10895 2.10068 2.07230 2.10914 2.10175 2.08471 2.09887 2.09958 2.07868 2.08091 2.12357 0.06548 -2.41575 2.50198 0.02075 2.74690 0.21883 0.06705 -2.46101 -0.10332 -2.30913 1.89879 1.03847 -1.16734 3.04058 -2.56575 1.51162 -0.56365 -2.78710 -0.27584 -0.09953 2.41172 0.00444 3.11343 -1.09516 2.01384 2.50349 -0.67070 0.11318 -3.00940 2.30108 -0.82150 -1.87756 1.28304 -1.56163 1.54846 2.63858 -0.53451 0.51977 -2.65332 -0.07654 3.04509 3.09962 -0.06193 2.85900 -0.27783 -0.32103 2.82533 3.09980 -0.04260 -0.01135 3.12942 -3.10305 0.05377 0.00747 -3.11890 3.13190 -0.02948 -0.01435 3.10746 -3.13375 -0.01209 0.01243 3.13409 0.00643 -3.14089 -3.13434 0.00152 0.00133 -3.13675 3.12764 -0.01044 0.00754 3.13785 -3.11441 0.01590 -0.00376 3.13525 -3.12548 0.01352 0.00258 3.13651 -3.13328 0.00065 -0.00641 -3.14034 3.13166 -0.00227 3.13556 0.00164 0.00520 -3.12872 -3.13741 -0.00350 0.00676 3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000015 0.002776 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.264082e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 4 5 20 4 6 21 22 23 7 8 24 7 9 25 10 11 12 13 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 1.8254 1.5451 1.5312 1.5526 1.093 1.5483 1.5105 1.0939 1.0946 1.0941 1.5262 1.5302 1.1123 1.3713 1.4774 1.0951 1.4187 1.4192 1.4249 1.4234 1.4123 1.0978 1.413 1.0965 1.4086 1.0952 1.4113 1.0949 1.4145 1.096 1.4138 1.0962 1.41 1.0938 1.4071 1.0937 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 4 4 5 2 2 4 4 6 2 2 3 3 22 2 2 2 7 7 8 3 3 7 5 5 6 5 5 10 6 6 12 8 8 14 8 8 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 1 1 16 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 20 5 20 20 6 21 6 21 21 22 23 22 23 23 7 8 24 8 24 24 7 9 9 6 25 25 10 11 11 12 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 16 17 17 107.584 121.0012 119.1622 117.6227 117.8213 105.5622 122.2278 115.1171 119.4002 120.0422 116.6066 119.2991 117.4911 117.8258 114.7323 102.9195 114.2139 107.7579 115.8315 108.6393 107.1476 110.252 122.4455 127.2723 113.267 121.2332 125.4904 119.7861 121.7828 118.4073 121.7367 120.3239 117.939 121.0045 119.3398 119.6556 120.7797 119.4224 119.7923 121.4006 119.6715 118.9183 121.4513 119.4186 119.1202 120.0816 119.8999 120.0177 120.278 119.7938 119.928 118.7931 120.8389 120.365 118.7206 120.853 120.4263 119.4456 120.2556 120.2973 119.0893 119.2185 121.6908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 20 20 5 5 20 20 3 3 3 4 4 4 20 20 20 6 6 21 21 2 2 4 4 21 21 2 2 8 8 24 24 2 2 7 7 24 24 3 3 9 9 3 3 7 7 5 5 11 11 5 5 10 10 6 6 13 13 6 6 12 12 8 8 26 26 8 8 27 27 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 6 21 6 21 22 23 22 23 7 8 24 7 8 24 7 8 24 22 23 22 23 7 9 7 9 7 9 6 25 6 25 6 25 10 11 10 11 10 11 5 25 5 25 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 1 17 1 17 1 16 1 3.7616 -138.415 143.3679 1.1913 157.3902 12.5391 3.8533 -140.9977 -5.9401 -132.3334 108.7543 59.4828 -66.9105 174.1772 -147.0324 86.5743 -32.338 -159.6882 -15.7911 -5.6856 138.2115 0.2607 178.3968 -62.7331 115.403 143.4438 -38.4201 6.511 -172.4316 131.8601 -47.0825 -107.5439 73.5136 -89.433 88.7637 151.222 -30.5813 29.8243 -151.979 -4.4066 174.4829 177.5702 -3.5404 163.8025 -15.9397 -18.3952 161.8626 177.6051 -2.4373 -0.6522 179.3054 -177.794 3.0703 0.4267 -178.709 179.4483 -1.6842 -0.8035 178.0639 -179.5504 -0.7003 0.6978 179.5479 0.3715 -179.9583 -179.5859 0.0843 0.0788 -179.7232 179.2114 -0.5906 0.4235 179.79 -178.4523 0.9143 -0.2155 179.6467 -179.069 0.7933 0.1462 179.7058 -179.5236 0.036 -0.3688 -179.9283 179.4329 -0.1266 179.6547 0.0873 0.2851 -179.2824 -179.7566 -0.1897 0.3805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.6455999999999 AuxInfo=1/0/N:18,14,15,10,11,12,13,16,17,7,4,8,9,19,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3/rA:34ClCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5s6;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s2;s3;s4;s4;s5;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.283157 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22405 0.97426 1.01007 1.08604 0.92515 1.78503 1.80108 1.80296 0.22822 0.22756 0.22708 0.70395 0.90115 0.92878 0.56831 0.93029 0.94850 1.17425 0.81418 0.73052 0.54022 0.86326 0.90669 0.87096 0.11153 0.15409 0.04835 1.17422 0.81413 0.73089 0.58155 0.84742 0.91292 0.90243 0.09467 0.19187 0.12053 1.17420 0.81429 0.73246 0.61259 0.87995 0.95994 0.85376 0.14702 0.25762 0.10651 1.17428 0.81399 0.72379 0.65337 0.88650 0.85873 0.90442 0.06433 0.02537 0.18707 1.17438 0.81384 0.75979 0.37257 0.91772 0.87245 0.81318 -0.10280 -0.13406 0.16949 1.17438 0.81393 0.74599 0.58139 0.88159 0.92262 0.80473 0.10507 0.26078 0.24117 1.17439 0.81392 0.75896 0.37572 0.91598 0.83937 0.83973 -0.18275 -0.02988 -0.03445 1.17431 0.81380 0.75496 0.44233 0.90837 0.82129 0.89622 -0.07077 0.11990 -0.20793 1.17435 0.81402 0.75151 0.54121 0.92414 0.85365 0.85610 0.05750 0.23009 0.23929 1.17434 0.81399 0.75184 0.54352 0.94642 0.84560 0.84399 0.15518 0.15392 0.15572 1.17436 0.81395 0.75272 0.55102 0.91145 0.80228 0.91217 0.09012 0.19860 0.19473 1.17435 0.81396 0.75238 0.55363 0.90988 0.81577 0.90284 0.08257 0.21798 0.15967 1.17439 0.81411 0.75544 0.51266 0.94177 0.83995 0.83974 0.13987 0.10762 0.10934 1.17438 0.81409 0.75444 0.52202 0.92368 0.85003 0.84923 -0.04034 0.20615 0.20820 1.17435 0.81404 0.75151 0.51105 0.91678 0.82332 0.89275 0.04397 0.21885 0.07201 1.17435 0.81404 0.75122 0.51304 0.91592 0.81266 0.90464 0.05194 0.15231 0.13438 1.17438 0.81414 0.75473 0.52103 0.93327 0.84622 0.84420 0.08248 0.14639 0.13124 1.17438 0.81398 0.75480 0.60468 0.79458 0.86225 0.94021 -0.03269 0.18336 0.05840 0.52012 0.22634 0.51870 0.21485 0.51618 0.23907 0.51518 0.24120 0.50871 0.27581 0.52279 0.19734 0.52101 0.24182 0.51866 0.22780 0.51767 0.23137 0.51709 0.22754 0.52001 0.25338 0.52001 0.25177 0.51441 0.23111 0.51443 0.23160 0.51986 0.24859 -1.8305 -1.0045 -0.2363 2.1013 -125.8187 -114.2555 -111.6175 -0.8162 0.5028 -0.4949 -8.5881 2.9751 5.6131 -0.8162 0.5028 -0.4949 -253.4847 -28.5229 -10.8659 -48.0204 -13.3403 -11.0020 -28.7137 -1.9440 0.8533 -31.3040 -9618.5308 -983.4246 -623.6641 -234.0335 -48.0327 -121.0073 -14.0818 -30.7706 -33.4847 -1751.8030 -1614.6559 -252.2969 16.7472 -49.8514 -37.9940 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 0 251.6455999999999 AuxInfo=1/0/N:18,14,15,10,11,12,13,16,17,7,4,8,9,19,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3/rA:34ClCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5s6;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s2;s3;s4;s4;s5;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.456952 0.000000 7.050620 1.545115 0.000000 8.033268 1.531223 1.548278 0.000000 8.478579 1.552598 2.499480 2.659345 0.000000 6.132973 2.433381 1.510514 2.581517 2.421453 0.000000 7.055699 2.408220 2.365642 2.991685 1.526224 1.371336 0.000000 9.506778 2.588595 3.727218 3.291705 1.530181 3.643921 2.589594 0.000000 4.655701 3.855591 2.618917 3.712498 3.856482 1.477363 2.552847 4.995757 0.000000 10.862651 3.425405 4.811489 4.316496 2.551661 4.911556 3.844204 1.418699 6.311315 0.000000 9.326971 3.446824 4.252425 3.569879 2.577396 3.975035 3.024614 1.419152 5.105882 2.437693 0.000000 4.106502 4.948993 3.909678 4.989479 4.568739 2.535287 3.081767 5.609770 1.424925 6.900291 5.649921 0.000000 4.107653 4.508173 3.026711 3.989791 4.906681 2.516349 3.795839 6.027289 1.423379 7.344865 6.059168 2.440693 0.000000 11.907962 4.665125 6.028040 5.306497 3.858495 6.105406 5.017184 2.464020 7.453424 1.412285 2.821604 7.998027 8.462134 0.000000 10.522525 4.681723 5.591945 4.719643 3.874711 5.379045 4.418085 2.462321 6.462115 2.817398 1.413029 6.944626 7.371988 2.442475 0.000000 2.796987 6.258457 5.078824 6.147409 5.968867 3.829555 4.481492 6.981969 2.471089 8.291264 6.915492 1.408644 2.826344 9.355625 8.157603 0.000000 2.796402 5.915910 4.432154 5.364248 6.236107 3.819626 5.006080 7.327316 2.472708 8.670602 7.259593 2.827978 1.411350 9.761570 8.530578 2.460267 0.000000 11.758608 5.188271 6.361480 5.480012 4.381538 6.305014 5.254230 2.852079 7.523023 2.449069 2.451497 8.022451 8.478727 1.414494 1.413765 9.301595 9.704243 0.000000 1.825420 6.643639 5.266869 6.281538 6.660885 4.307557 5.258791 7.717468 2.830285 9.065509 7.611214 2.426079 2.424991 10.139684 8.860276 1.410048 1.407132 10.053201 0.000000 9.302095 1.092977 2.306861 2.256357 2.277970 3.391135 3.367354 3.155706 4.766498 3.581030 4.204083 5.865499 5.325525 4.815370 5.297208 7.159536 6.723157 5.556407 7.506211 0.000000 6.960171 2.320946 1.093918 2.292751 3.441356 2.265567 3.305241 4.738844 2.954327 5.716971 5.334029 4.273296 2.986189 6.967789 6.657779 5.276511 4.294269 7.379360 5.263427 2.691525 0.000000 8.621019 2.245908 2.271552 1.094602 3.600443 3.544833 4.065150 4.130831 4.544004 4.959722 4.411814 5.896885 4.548915 5.858116 5.403596 6.969409 5.866297 6.055254 6.935166 2.529077 2.592389 0.000000 7.914665 2.276286 2.275027 1.094125 2.862435 2.747880 2.972113 3.118154 3.741764 4.287742 2.950636 4.897098 4.077500 5.091744 4.029914 6.018450 5.370612 4.989073 6.195961 3.147504 3.155784 1.843201 0.000000 8.958093 2.168234 3.139758 3.561925 1.112311 3.061287 2.156793 2.140637 4.418854 2.635033 3.411433 4.976279 5.535403 4.030264 4.575541 6.374899 6.826118 4.827940 7.161085 2.468929 3.876218 4.396706 3.926894 0.000000 6.989750 3.454812 3.423396 3.983975 2.293893 2.196268 1.095115 2.939283 2.916368 4.140164 3.129956 2.939387 4.281355 5.170599 4.399372 4.280571 5.302600 5.282347 5.279515 4.383910 4.328723 5.074656 3.767420 2.725421 0.000000 11.189574 3.480716 4.934772 4.645616 2.742368 5.157040 4.153714 2.178062 6.590529 1.097750 3.433476 7.190926 7.626913 2.175724 3.915120 8.599005 8.972351 3.441299 9.379949 3.352937 5.703324 5.214682 4.856152 2.409191 4.537020 0.000000 8.366132 3.523355 3.920383 3.339033 2.785934 3.433431 2.687579 2.178367 4.351631 3.432761 1.096536 4.873232 5.245298 3.918047 2.176865 6.055339 6.364314 3.442686 6.693079 4.463998 5.004683 4.257194 2.527985 3.763176 2.734907 4.341240 0.000000 4.959160 4.982932 4.238790 5.277087 4.278446 2.761250 2.802209 5.229855 2.185130 6.437367 5.331222 1.095161 3.437474 7.510852 6.583597 2.162320 3.922860 7.579458 3.415377 5.883275 4.745375 6.275505 5.157492 4.546689 2.341351 6.709155 4.668724 0.000000 4.963078 4.168772 2.656422 3.429079 4.894524 2.726133 4.067609 5.987732 2.180762 7.250882 6.058219 3.435959 1.094878 8.353648 7.341289 3.921141 2.166712 8.397655 3.415290 4.885882 2.437102 3.768877 3.649523 5.581803 4.760301 7.513587 5.314131 4.348110 0.000000 12.935140 5.465394 6.905872 6.199476 4.727748 7.062028 5.970817 3.453288 8.441224 2.176937 3.917614 8.980637 9.456058 1.096031 3.437579 10.352756 10.774038 2.180191 11.157238 5.440125 7.785461 6.662038 6.075480 4.719975 6.129004 2.501796 5.014037 8.456649 9.321949 0.000000 10.585138 5.491869 6.220295 5.289716 4.752154 5.919731 5.059786 3.451747 6.835559 3.913521 2.176567 7.256485 7.663163 3.437202 1.096156 8.358306 8.719902 2.178674 9.013889 6.187105 7.288270 5.940980 4.437587 5.534870 4.943412 5.011230 2.502529 6.947591 7.658373 4.345689 0.000000 2.923932 7.129626 6.047063 7.115015 6.670277 4.715047 5.162828 7.615340 3.464011 8.884534 7.522039 2.181826 3.920074 9.909222 8.704377 1.093802 3.447587 9.833793 2.178057 8.030380 6.282590 7.982691 6.942168 6.992761 4.765272 9.192203 6.681996 2.499055 5.014872 10.889241 8.870351 0.000000 2.925247 6.591371 5.068891 5.887288 7.087149 4.699435 5.951706 8.164949 3.465132 9.499662 8.069314 3.921672 2.184354 10.574343 9.308614 3.448422 1.093726 10.493335 2.176020 7.333369 4.782774 6.218853 5.924629 7.707913 6.322852 9.800432 7.165512 5.016504 2.505164 11.585023 9.458339 4.346053 0.000000 12.687831 6.246368 7.416881 6.460601 5.477253 7.365507 6.321412 3.947852 8.548407 3.443202 3.445338 9.017479 9.480428 2.182531 2.182321 10.263950 10.679489 1.095775 11.015198 6.575945 8.431000 6.966735 5.920379 5.901578 6.294734 4.347051 4.348250 8.563146 9.389954 2.514918 2.513457 10.765176 11.451177 0.000000 1.0116292 0.1258207 0.1197886 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 11026 NPrTT= 55721 LenC2= 9491 LenP2D= 30887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.17D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1153.57078690196 -1153.66896468859 -0.098177786634 -1153.84903231953 -0.180067630935 -1153.85062488234 -0.001592562815 -1153.87398391826 -0.023359035916 -1153.87435118856 -0.000367270301 -1153.87438953981 -0.000038351246 -1153.87441033578 -0.000020795976 -1153.87476275960 -0.000352423823 -1153.87476253603 0.000000223574 -1153.87476310552 -0.000000569492 -1153.87476335471 -0.000000249192 -1153.87476339641 -0.000000041693 -1153.87476339824 -0.000000001836 -1153.87476339833 -0.000000000090 -1153.87476339833 0.000000000000 -1153.87476339835 -0.000000000011 -1153.87476340 17 1.149806846529e+03 -5.416451368569e+03 1.756421831509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.20157223e-01 -3.95193350e-01 -9.29776570e-02 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 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043713071 0.012540624 0.006091294 0.002485379 0.001195096 -0.003263392 0.002906089 0.001364096 -0.003223303 -0.005782540 0.000353220 0.013583834 0.006587013 -0.001423710 -0.009602050 0.006507388 -0.008754532 0.003404867 -0.014615599 -0.004351875 -0.005541531 0.002636434 -0.002318442 -0.009758887 -0.009738187 -0.000785190 -0.002215703 -0.001836980 -0.001341575 -0.001567049 0.004555514 0.002061393 0.003814877 -0.000282224 0.004404351 -0.004769612 -0.001151828 -0.005682759 0.004127325 -0.009781135 -0.003669359 -0.003091775 0.001462418 0.006492204 0.007474486 -0.001001740 0.004018713 -0.006814143 0.000510014 -0.003201308 0.006472518 -0.007823955 0.004932310 0.004573038 -0.019928884 -0.005891358 -0.002084474 -0.000157108 -0.007283010 0.000636997 0.001864664 -0.006494707 0.000721189 -0.000610893 -0.007908980 -0.000976753 0.000834803 0.006223458 -0.000971600 -0.001634741 0.000211694 0.005949360 0.003537761 0.013093350 -0.001772882 0.000051171 -0.003848361 -0.004890671 0.004468224 0.001235806 -0.000153655 -0.001915542 -0.000134638 -0.002904323 -0.001546350 -0.001579759 0.001811679 -0.004893289 -0.000982232 -0.001395668 0.000559356 0.003591945 0.003527370 0.002293715 0.001409869 -0.001678051 0.002156073 -0.000230632 0.002316700 -0.004428091 0.002754298 0.002169988 0.043713071 0.006812178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1153.88676571969 -1153.88680924779 -0.000043528099 -1153.88680856446 0.000000683336 -1153.88680950013 -0.000000935676 -1153.88680955975 -0.000000059620 -1153.88680957239 -0.000000012634 -1153.88680957287 -0.000000000482 -1153.88680957296 -0.000000000097 -1153.88680957294 0.000000000025 -1153.88680957 9 1.148893799207e+03 -5.369892328282e+03 1.733627884491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97456 1.01042 1.08728 0.92869 1.78359 1.80129 1.80269 0.22883 0.22769 0.22761 0.67897 0.90191 0.91939 0.60198 0.94598 0.97320 1.17428 0.81418 0.72908 0.55756 0.85858 0.90553 0.86355 0.10721 0.16770 0.04352 1.17423 0.81414 0.72753 0.60216 0.84426 0.91268 0.89394 0.08615 0.19934 0.12497 1.17425 0.81429 0.73258 0.62101 0.87341 0.95424 0.84252 0.15511 0.26083 0.10223 1.17430 0.81399 0.72373 0.65647 0.87808 0.85741 0.90486 0.05373 0.03014 0.17683 1.17442 0.81386 0.75905 0.39552 0.91078 0.86427 0.80798 -0.11228 -0.13947 0.15888 1.17441 0.81396 0.74400 0.60586 0.87890 0.91272 0.79643 0.10083 0.23201 0.23950 1.17443 0.81397 0.75719 0.40316 0.90373 0.83801 0.83101 -0.17272 -0.03628 -0.03074 1.17436 0.81382 0.75411 0.46783 0.90338 0.85162 0.84731 -0.07892 -0.00219 -0.05837 1.17439 0.81405 0.75095 0.55812 0.91466 0.85054 0.84912 0.05500 0.23196 0.23840 1.17438 0.81401 0.75140 0.56198 0.93722 0.84526 0.83275 0.14421 0.15011 0.16930 1.17438 0.81399 0.75193 0.55905 0.90973 0.84499 0.85656 0.09245 0.16875 0.19690 1.17438 0.81398 0.75176 0.56990 0.90395 0.86146 0.84673 0.05107 0.21890 0.18496 1.17442 0.81414 0.75516 0.52333 0.93225 0.83730 0.83355 0.13096 0.10600 0.12284 1.17441 0.81412 0.75443 0.53185 0.91286 0.85048 0.84105 -0.03500 0.20120 0.20561 1.17438 0.81406 0.75203 0.52798 0.90522 0.86568 0.84692 0.00911 0.19285 0.13639 1.17437 0.81406 0.75139 0.53127 0.91895 0.84605 0.85392 0.07446 0.09438 0.17095 1.17442 0.81417 0.75470 0.53444 0.92601 0.84350 0.83389 0.08944 0.14347 0.12968 1.17451 0.81398 0.75110 0.64346 0.75395 0.88374 0.89162 -0.02368 0.10433 0.11333 0.51677 0.23519 0.51538 0.22827 0.51334 0.24124 0.51225 0.24796 0.51098 0.27520 0.51489 0.23418 0.51667 0.25447 0.51587 0.24384 0.51611 0.24650 0.51617 0.22925 0.51633 0.26008 0.51634 0.25949 0.51177 0.23455 0.51185 0.23509 0.51600 0.25606 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 Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.061938 -0.221177 -0.379420 -0.530470 -0.269527 0.367005 -0.498619 0.518238 0.327054 -0.437186 -0.380610 -0.368735 -0.377069 -0.229965 -0.251005 -0.224626 -0.229801 -0.243722 -0.106334 0.248038 0.256347 0.245412 0.239793 0.213822 0.250932 0.228857 0.240284 0.237395 0.254588 0.223589 0.224170 0.253678 0.253060 0.227943 0.00000 -9.18643283e-01 -4.27395508e-01 -6.39744804e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3350 -1.0863 -0.1626 2.5804 -129.0032 -111.4542 -114.9685 -2.5486 1.6791 -1.6053 -10.5279 7.0211 3.5068 -2.5486 1.6791 -1.6053 -291.9576 -26.6598 -3.7269 -44.9061 -18.0105 -4.8716 -39.5348 -2.7637 5.1281 -36.0805 -10342.9048 -1050.4030 -562.1659 -277.3928 37.9497 -69.6413 21.5990 -20.5618 20.6152 -1824.0135 -1738.7560 -246.7968 19.2325 -49.5007 -22.4583 0 -1153.8868096 6.935E-9 3.245E-5 -7.8272354,5.2199961,2.6072393,-1.8947908,1.2483514,-1.1935242 C01 [X(C18H15Cl1)] -0.9186433 -0.4273955 -0.0639745 @ -0.000005187 -0.000007579 0.000007799 0.000055712 -0.000035348 0.000018524 -0.000134668 0.000025968 0.000022949 0.000024975 -0.000005904 -0.000062924 0.000040857 -0.000038364 -0.000046404 0.000060765 -0.000017447 0.000000729 -0.000044020 -0.000002471 -0.000021570 -0.000000200 0.000014901 -0.000039510 -0.000047618 -0.000013941 0.000028650 -0.000007137 0.000026970 0.000020618 -0.000028492 0.000023463 0.000034579 0.000041133 0.000031903 -0.000019467 0.000035772 -0.000002972 0.000015378 -0.000012107 -0.000005579 -0.000015167 0.000020420 0.000001784 0.000010247 -0.000084494 -0.000029504 0.000020156 -0.000100448 -0.000028904 -0.000033489 -0.000014643 0.000008704 0.000000610 0.000137218 0.000044598 0.000013351 -0.000004624 -0.000013230 -0.000013499 0.000038081 -0.000000830 -0.000010936 -0.000013165 -0.000010180 0.000013890 0.000004322 0.000001932 0.000025730 -0.000024992 0.000009706 0.000036135 0.000025013 0.000043857 0.000004124 -0.000001170 -0.000008141 -0.000022456 0.000020350 0.000001825 -0.000002105 -0.000003304 -0.000003178 -0.000004888 0.000007181 -0.000019535 0.000000993 -0.000005378 0.000000799 -0.000008260 0.000005380 0.000004582 0.000009608 0.000012404 0.000010931 -0.000011762 0.000009450 -0.000015607 0.000022298 -0.000007390 0.000006791 0.000006069 251.6455999999999 AuxInfo=1/0/N:18,14,15,10,11,12,13,16,17,7,4,8,9,19,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3/rA:34ClCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5s6;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s2;s3;s4;s4;s5;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000296724 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H15Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.6455999999999 0 1 AuxInfo=1/0/N:18,14,15,10,11,12,13,16,17,7,4,8,9,19,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3/rA:34ClCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5s6;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s2;s3;s4;s4;s5;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7040.inp" -scrdir="/scratch/" chk=000296724-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 000296724 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000315 0.000073 0.030898 0.011150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.723595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1333.4838369248 228 528 228 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.6455999999999 AuxInfo=1/0/N:18,14,15,10,11,12,13,16,17,7,4,8,9,19,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3/rA:34ClCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5s6;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s2;s3;s4;s4;s5;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.456952 0.000000 7.050620 1.545116 0.000000 8.033268 1.531222 1.548278 0.000000 8.478579 1.552598 2.499480 2.659344 0.000000 6.132973 2.433381 1.510514 2.581516 2.421453 0.000000 7.055699 2.408220 2.365642 2.991684 1.526224 1.371336 0.000000 9.506778 2.588594 3.727217 3.291704 1.530181 3.643920 2.589595 0.000000 4.655701 3.855592 2.618918 3.712498 3.856482 1.477364 2.552847 4.995757 0.000000 10.862652 3.425405 4.811489 4.316496 2.551662 4.911557 3.844205 1.418699 6.311316 0.000000 9.326972 3.446824 4.252426 3.569879 2.577397 3.975035 3.024615 1.419152 5.105883 2.437693 0.000000 4.106502 4.948993 3.909678 4.989480 4.568740 2.535288 3.081766 5.609770 1.424926 6.900291 5.649922 0.000000 4.107653 4.508173 3.026711 3.989791 4.906680 2.516349 3.795838 6.027289 1.423378 7.344864 6.059168 2.440692 0.000000 11.907962 4.665124 6.028040 5.306496 3.858495 6.105405 5.017184 2.464020 7.453424 1.412285 2.821604 7.998027 8.462134 0.000000 10.522525 4.681723 5.591945 4.719642 3.874711 5.379045 4.418086 2.462321 6.462115 2.817398 1.413029 6.944627 7.371988 2.442474 0.000000 2.796988 6.258457 5.078823 6.147409 5.968866 3.829555 4.481492 6.981968 2.471089 8.291264 6.915492 1.408643 2.826344 9.355625 8.157603 0.000000 2.796402 5.915910 4.432153 5.364248 6.236107 3.819625 5.006080 7.327315 2.472707 8.670602 7.259593 2.827978 1.411350 9.761569 8.530577 2.460267 0.000000 11.758609 5.188271 6.361480 5.480012 4.381538 6.305014 5.254231 2.852079 7.523024 2.449069 2.451497 8.022451 8.478726 1.414495 1.413765 9.301595 9.704243 0.000000 1.825420 6.643640 5.266869 6.281537 6.660885 4.307557 5.258791 7.717468 2.830285 9.065509 7.611214 2.426079 2.424991 10.139684 8.860276 1.410048 1.407131 10.053201 0.000000 9.302096 1.092977 2.306861 2.256357 2.277970 3.391135 3.367354 3.155706 4.766498 3.581031 4.204084 5.865499 5.325525 4.815370 5.297207 7.159536 6.723157 5.556408 7.506212 0.000000 6.960171 2.320947 1.093918 2.292751 3.441356 2.265568 3.305241 4.738844 2.954328 5.716972 5.334029 4.273297 2.986189 6.967788 6.657779 5.276511 4.294269 7.379360 5.263427 2.691525 0.000000 8.621018 2.245909 2.271552 1.094603 3.600443 3.544833 4.065151 4.130831 4.544005 4.959722 4.411814 5.896885 4.548915 5.858116 5.403596 6.969409 5.866297 6.055254 6.935166 2.529078 2.592389 0.000000 7.914665 2.276287 2.275027 1.094125 2.862435 2.747880 2.972114 3.118153 3.741764 4.287742 2.950636 4.897098 4.077500 5.091744 4.029914 6.018450 5.370612 4.989073 6.195961 3.147505 3.155784 1.843201 0.000000 8.958094 2.168233 3.139759 3.561925 1.112311 3.061288 2.156793 2.140636 4.418855 2.635033 3.411433 4.976279 5.535402 4.030263 4.575540 6.374899 6.826118 4.827940 7.161085 2.468929 3.876219 4.396707 3.926894 0.000000 6.989750 3.454812 3.423396 3.983975 2.293893 2.196269 1.095115 2.939284 2.916369 4.140165 3.129957 2.939387 4.281355 5.170599 4.399372 4.280570 5.302599 5.282347 5.279515 4.383911 4.328723 5.074656 3.767421 2.725422 0.000000 11.189574 3.480716 4.934773 4.645615 2.742368 5.157040 4.153714 2.178063 6.590530 1.097750 3.433476 7.190927 7.626913 2.175723 3.915119 8.599005 8.972350 3.441299 9.379949 3.352937 5.703324 5.214683 4.856152 2.409191 4.537020 0.000000 8.366132 3.523355 3.920384 3.339033 2.785934 3.433431 2.687579 2.178367 4.351631 3.432762 1.096536 4.873233 5.245298 3.918047 2.176865 6.055339 6.364314 3.442686 6.693078 4.463998 5.004683 4.257194 2.527985 3.763176 2.734907 4.341240 0.000000 4.959160 4.982932 4.238790 5.277087 4.278445 2.761250 2.802208 5.229854 2.185130 6.437367 5.331222 1.095161 3.437473 7.510852 6.583596 2.162320 3.922860 7.579457 3.415377 5.883275 4.745375 6.275504 5.157492 4.546688 2.341351 6.709155 4.668724 0.000000 4.963078 4.168772 2.656421 3.429079 4.894524 2.726133 4.067608 5.987731 2.180761 7.250881 6.058218 3.435960 1.094878 8.353647 7.341289 3.921141 2.166713 8.397655 3.415290 4.885882 2.437102 3.768876 3.649522 5.581802 4.760300 7.513587 5.314131 4.348110 0.000000 12.935140 5.465393 6.905872 6.199476 4.727748 7.062028 5.970817 3.453289 8.441225 2.176937 3.917614 8.980637 9.456057 1.096031 3.437579 10.352756 10.774037 2.180192 11.157238 5.440125 7.785462 6.662039 6.075480 4.719975 6.129004 2.501796 5.014037 8.456648 9.321948 0.000000 10.585139 5.491869 6.220296 5.289717 4.752154 5.919731 5.059786 3.451747 6.835560 3.913521 2.176567 7.256485 7.663163 3.437202 1.096156 8.358306 8.719902 2.178674 9.013889 6.187106 7.288270 5.940980 4.437587 5.534869 4.943413 5.011230 2.502529 6.947591 7.658373 4.345689 0.000000 2.923932 7.129626 6.047063 7.115014 6.670277 4.715047 5.162828 7.615340 3.464011 8.884535 7.522039 2.181825 3.920073 9.909222 8.704377 1.093801 3.447586 9.833793 2.178057 8.030380 6.282590 7.982691 6.942168 6.992761 4.765271 9.192203 6.681995 2.499055 5.014871 10.889241 8.870350 0.000000 2.925246 6.591372 5.068891 5.887288 7.087150 4.699435 5.951706 8.164949 3.465132 9.499662 8.069315 3.921673 2.184355 10.574344 9.308614 3.448422 1.093726 10.493336 2.176019 7.333369 4.782774 6.218853 5.924629 7.707913 6.322852 9.800432 7.165512 5.016505 2.505165 11.585024 9.458340 4.346053 0.000000 12.687831 6.246367 7.416881 6.460602 5.477253 7.365508 6.321413 3.947853 8.548407 3.443201 3.445337 9.017480 9.480428 2.182532 2.182321 10.263950 10.679489 1.095775 11.015199 6.575945 8.431001 6.966735 5.920379 5.901577 6.294735 4.347051 4.348250 8.563146 9.389954 2.514919 2.513457 10.765176 11.451178 0.000000 C18H15Cl 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 0 251.6455999999999 AuxInfo=1/0/N:18,14,15,10,11,12,13,16,17,7,4,8,9,19,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3/rA:34ClCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s5s6;s5;s6;s8;s8;s9;s9;s10;s11;s12;s13;s14s15;s1s16s17;s2;s3;s4;s4;s5;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0116293 0.1258207 0.1197886 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= 11026 NPrTT= 55721 LenC2= 9491 LenP2D= 30887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.17D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1153.60914637010 -1153.69528035601 -0.086133985912 -1153.86172902208 -0.166448666073 -1153.85991319136 0.001815830717 -1153.88354215075 -0.023628959388 -1153.88646227350 -0.002920122744 -1153.88652904940 -0.000066775909 -1153.88656608535 -0.000037035946 -1153.88656809522 -0.000002009871 -1153.88685517664 -0.000287081418 -1153.88685534748 -0.000000170841 -1153.88685530099 0.000000046486 -1153.88685560699 -0.000000305999 -1153.88685561835 -0.000000011356 -1153.88685561935 -0.000000001003 -1153.88685561943 -0.000000000082 -1153.88685561944 -0.000000000008 -1153.88685562 17 1.148893640052e+03 -5.369892139340e+03 1.733627806744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789221. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 6.77D+02 1.72D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.14D+02 2.38D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 8.14D-01 1.37D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 8.49D-04 3.69D-03. 78 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.83D-07 3.64D-05. 6 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.88D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.09D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.372 1.075 154.808 -17.029 2.706 137.552 548.030 -3.339 294.377 -61.774 8.821 275.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2624.900S 2018-04-22T07:57:12.000+02:00 -100.70227 -9.96846 -9.92779 -9.92285 -9.92236 -9.91920 -9.91905 -9.91900 -9.91807 -9.91526 -9.91465 -9.91403 -9.90624 -9.90561 -9.90483 -9.90438 -9.90378 -9.90365 -9.90245 -9.18130 -7.00699 -6.99339 -6.99301 -0.82104 -0.80922 -0.77524 -0.76481 -0.71439 -0.70127 -0.69193 -0.67327 -0.66202 -0.62394 -0.57259 -0.55564 -0.54825 -0.53950 -0.53616 -0.50027 -0.49255 -0.47925 -0.45608 -0.44173 -0.42435 -0.41986 -0.40880 -0.40534 -0.39302 -0.38944 -0.37847 -0.37027 -0.36720 -0.35596 -0.35232 -0.34104 -0.33000 -0.32147 -0.31360 -0.30981 -0.30386 -0.29980 -0.29495 -0.27757 -0.26817 -0.25129 -0.24126 -0.23619 -0.22517 -0.21853 -0.19226 -0.07236 -0.05107 -0.03778 -0.03630 -0.01417 0.00153 0.07869 0.08465 0.08670 0.09002 0.09589 0.10219 0.10805 0.11334 0.11652 0.12445 0.13201 0.13500 0.14081 0.14333 0.14578 0.15450 0.15823 0.16809 0.18019 0.18438 0.19897 0.20523 0.20996 0.21795 0.22897 0.23076 0.23829 0.25348 0.25760 0.26183 0.26725 0.27389 0.28439 0.28643 0.29218 0.29520 0.29788 0.30755 0.31222 0.32036 0.32795 0.33192 0.34071 0.34553 0.34776 0.35423 0.35749 0.36034 0.36836 0.37161 0.37650 0.37904 0.38747 0.39047 0.39513 0.40205 0.40314 0.40896 0.41138 0.41784 0.42212 0.42839 0.43659 0.44308 0.46099 0.47032 0.47072 0.48250 0.49412 0.49880 0.50601 0.51251 0.52470 0.52849 0.55381 0.57705 0.58650 0.59610 0.60818 0.61666 0.62232 0.62815 0.63846 0.66009 0.66539 0.67686 0.69073 0.69959 0.71165 0.71957 0.72407 0.75918 0.76204 0.78943 0.79673 0.83217 0.86061 0.89973 0.90537 0.92292 0.93660 0.94464 0.95143 0.95990 0.98704 0.99254 0.99619 1.00690 1.04179 1.04567 1.04965 1.08076 1.10745 1.12871 1.13126 1.16653 1.18133 1.21094 1.22222 1.23516 1.25768 1.29631 1.31047 1.34286 1.34502 1.36959 1.45319 1.48976 1.51413 5.87556 5.90766 5.91063 8.80776 22.27577 22.35052 22.47158 22.52469 22.55340 22.56054 22.56945 22.58010 22.62091 22.63491 22.64833 22.66442 22.68673 22.69606 22.71458 22.75334 22.78067 22.78439 217.70928 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 Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.061925 -0.221168 -0.379339 -0.530523 -0.269628 0.366953 -0.498665 0.518365 0.327076 -0.437256 -0.380617 -0.368580 -0.377214 -0.229918 -0.250999 -0.224636 -0.229723 -0.243751 -0.106397 0.247997 0.256315 0.245414 0.239830 0.213866 0.250955 0.228881 0.240298 0.237368 0.254606 0.223571 0.224165 0.253690 0.253025 0.227963 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 Cl C C C C C C C C C C C C C C C C C C -0.061925 0.026829 -0.123024 -0.045278 -0.055762 0.366953 -0.247710 0.518365 0.327076 -0.208375 -0.140319 -0.131212 -0.122608 -0.006347 -0.026834 0.029054 0.023302 -0.015788 -0.106397 0.00000 9.28751677e-01 3.98151072e-01 -9.86190207e-02 3.26372118e+02 1.07508495e+00 1.54807562e+02 -1.70292781e+01 2.70649340e+00 1.37552011e+02 -3.9394 -0.0011 0.0018 0.0020 5.4392 10.7238 28.5810 35.8677 42.0013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5760 35.8581 41.9977 77.6175 87.3491 106.4016 174.4275 213.9684 236.2141 244.1002 279.7984 318.4257 341.8452 383.3936 405.4887 408.8949 419.7540 478.7372 487.8458 531.7206 609.8765 617.6368 622.5705 633.9198 683.3097 705.4674 709.6928 719.5269 745.8331 781.9117 793.4649 813.0916 822.9625 827.5168 838.4571 854.2861 864.4878 909.9240 928.5226 953.3014 957.7992 966.1325 974.8164 981.3131 990.5679 994.5528 999.8935 1021.5973 1028.0470 1037.3723 1049.7004 1072.7463 1074.8025 1080.1553 1090.2312 1109.4111 1171.4994 1178.4226 1186.8418 1187.9633 1201.1310 1228.7075 1239.9267 1254.6775 1282.5837 1295.9667 1322.8843 1331.6152 1351.9769 1372.2932 1381.0729 1402.0382 1439.8796 1449.4106 1479.6970 1482.5548 1572.6759 1590.6207 1598.4496 1612.7867 1619.2966 2940.1864 3093.5999 3111.0834 3119.2988 3132.3869 3135.9764 3142.2921 3142.8716 3145.7657 3149.7758 3155.3136 3161.3265 3169.6207 3173.3765 3199.3085 5.6107 4.5672 3.9634 5.8891 4.4523 4.9521 4.8809 7.8654 4.1247 6.2665 3.6637 4.7592 5.4691 2.9666 2.8375 2.9464 4.3595 6.1710 3.1762 3.0434 4.3906 5.6097 6.1404 4.7284 4.5714 2.1190 2.2898 3.3893 1.9848 2.0683 2.8509 2.1904 2.1120 1.3173 1.8995 1.2724 1.8686 1.6643 1.9526 1.6254 2.2804 1.4204 1.6008 2.0291 5.2394 1.4163 3.2222 1.8707 1.9235 1.7346 1.1893 1.9838 1.7301 1.4175 1.5196 1.3680 1.0538 1.5247 1.1135 1.1268 2.0879 1.5693 1.5719 1.8244 2.1585 1.2698 1.7998 1.3891 3.1123 5.9087 7.6707 3.4612 2.1932 1.1870 2.4883 2.3569 7.3117 6.1392 6.2464 6.1923 7.6349 1.0820 1.0556 1.0874 1.0859 1.0909 1.0903 1.0905 1.0948 1.0887 1.0929 1.0968 1.1014 1.0958 1.0969 1.1150 0.0027 0.0035 0.0041 0.0209 0.0200 0.0330 0.0875 0.2122 0.1356 0.2200 0.1690 0.2843 0.3765 0.2569 0.2749 0.2902 0.4526 0.8333 0.4454 0.5070 0.9622 1.2608 1.4022 1.1195 1.2576 0.6214 0.6795 1.0338 0.6505 0.7451 1.0575 0.8532 0.8428 0.5315 0.7868 0.5471 0.8228 0.8119 0.9918 0.8703 1.2326 0.7812 0.8962 1.1513 3.0290 0.8254 1.8981 1.1503 1.1977 1.0998 0.7721 1.3451 1.1775 0.9744 1.0642 0.9920 0.8521 1.2475 0.9241 0.9369 1.7748 1.3959 1.4239 1.6921 2.0920 1.2566 1.8557 1.4513 3.3517 6.5560 8.6202 4.0086 2.6790 1.4692 3.2099 3.0522 10.6548 9.1515 9.4033 9.4898 11.7952 5.5108 5.9523 6.2011 6.2254 6.3066 6.3175 6.3440 6.3713 6.3474 6.3885 6.4335 6.4852 6.4863 6.5083 6.7241 0.0194 0.0056 0.0094 0.0211 0.2232 0.4822 1.0306 0.7761 0.7791 1.3905 0.6963 0.6648 3.3156 2.3960 0.1007 0.3020 2.2022 18.0454 14.6439 12.3614 6.4385 2.0618 4.1954 3.4353 5.9421 42.4058 11.7918 4.9141 33.5865 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