Gaussian 09 GINC-KIMIK2070 CBGUSER 000225554 EM64L-G09RevD.01 9-Dec-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 279.0102699999999 0 1 AuxInfo=1/0/N:11,10,9,6,7,5,13,8,4,12,1,3,2/CRV:10.3,12.1/rA:32IOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20273.inp" -scrdir="/scratch/" chk=000225554.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 000225554 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 32 127 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 8 12 12 5 6 8 14 7 15 16 10 17 18 9 19 20 21 22 11 23 24 25 26 27 28 29 30 13 31 32 2.1344 1.465 1.3733 1.2074 1.5417 1.542 1.5362 1.1212 1.5341 1.1083 1.1074 1.5251 1.1085 1.1089 1.5353 1.1069 1.108 1.1048 1.1042 1.527 1.1076 1.1077 1.0954 1.0954 1.1016 1.0959 1.096 1.0959 1.4938 1.1065 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 6 8 4 4 4 7 7 15 4 4 4 10 10 17 5 5 5 9 9 19 2 2 2 4 4 21 7 7 7 11 11 23 6 6 6 25 25 26 9 9 9 28 28 29 2 2 3 1 1 1 12 12 31 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 6 8 14 8 14 14 7 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 4 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 13 13 12 31 32 31 32 32 118.0777 112.5648 108.817 108.6616 112.0251 107.2512 107.3287 112.0023 109.6787 109.9716 109.8293 109.2984 105.8756 114.6144 108.604 108.6518 109.2816 109.4728 105.8493 111.4288 110.0638 109.8777 109.7965 109.7382 105.7808 107.4828 110.0917 102.1494 113.2496 112.866 110.3667 111.6485 109.9345 109.8771 109.6897 109.6878 105.8377 111.9142 111.1492 111.4457 107.4941 107.6833 106.9118 111.1708 111.6366 111.6559 107.3754 107.3891 107.3796 123.0198 108.2963 128.6622 110.2443 107.6955 107.3864 110.8629 112.1763 108.3044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 7 7 7 23 23 23 24 24 24 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 4 21 22 3 13 7 15 16 7 15 16 7 15 16 10 17 18 10 17 18 10 17 18 2 21 22 2 21 22 2 21 22 9 19 20 9 19 20 9 19 20 25 26 27 25 26 27 25 26 27 11 23 24 11 23 24 11 23 24 28 29 30 28 29 30 28 29 30 1 31 32 1 31 32 110.1982 -13.5733 -130.8197 -0.1152 -178.5549 70.4873 -51.7257 -167.7705 -164.7184 73.0685 -42.9762 -48.153 -170.3661 73.5892 65.8693 -171.6199 -56.9266 -57.1476 65.3633 -179.9434 -174.6675 -52.1567 62.5366 166.3644 -71.8116 54.5069 -68.5247 53.2993 179.6177 48.9489 170.7729 -62.9087 179.6443 57.5928 -58.5062 -58.2286 179.7198 63.6208 57.5167 -64.5348 179.3662 -53.0791 -173.2808 67.5708 -175.2225 64.5758 -54.5725 69.2727 -50.929 -170.0774 179.945 -58.0801 58.0124 -57.849 64.1258 -179.7817 58.0148 179.9897 -63.9178 -179.9975 -60.1202 60.0948 57.8868 177.764 -62.021 -57.9558 61.9215 -177.8636 -97.8376 143.0016 21.7834 83.8379 -35.3229 -156.5412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 6670 NPrTT= 32446 LenC2= 6189 LenP2D= 20467. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 1.74D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00191 0.00222 0.00305 0.00325 0.00408 0.00415 0.00625 0.00856 0.02170 0.03308 0.03453 0.03486 0.03506 0.03661 0.04600 0.04702 0.04760 0.04771 0.04811 0.04825 0.05128 0.05409 0.05488 0.05538 0.05567 0.05648 0.06171 0.06477 0.07506 0.08340 0.08382 0.08532 0.08932 0.11652 0.12232 0.12237 0.12383 0.12553 0.13094 0.13899 0.15751 0.15908 0.15973 0.15993 0.16009 0.16023 0.16087 0.16333 0.17304 0.18723 0.21663 0.21922 0.22069 0.22514 0.22892 0.23144 0.24216 0.25091 0.28216 0.28428 0.28980 0.29206 0.29681 0.29827 0.30383 0.31397 0.31879 0.32729 0.32782 0.32813 0.32835 0.32842 0.32858 0.32911 0.32921 0.32945 0.33026 0.33267 0.33320 0.33433 0.33904 0.34130 0.34140 0.34187 0.34198 0.35238 0.40129 0.50603 0.87753 RFO step: Lambda=-2.01691235D-08. 1 2 0.00088838 0.00000070 0.00000050 0.00000002 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 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 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 4.19022 2.83020 2.62693 2.36768 2.93943 2.93811 2.91132 2.09991 2.92070 2.09618 2.09876 2.92166 2.09421 2.09216 2.92181 2.09826 2.09462 2.08680 2.08577 2.91746 2.09625 2.09625 2.08947 2.08886 2.08721 2.08897 2.09086 2.09089 2.86041 2.07348 2.07470 2.05869 1.98816 1.89259 1.87373 1.96542 1.87126 1.86658 1.99117 1.92046 1.89515 1.90658 1.89308 1.85205 2.01942 1.89147 1.88902 1.90396 1.90759 1.84440 1.96819 1.90902 1.91980 1.90622 1.90056 1.85667 1.92637 1.89451 1.81857 1.96188 1.93591 1.92088 1.96987 1.90563 1.90559 1.91261 1.91227 1.85428 1.95303 1.92315 1.94789 1.87294 1.89216 1.87124 1.94610 1.93730 1.93736 1.88109 1.88116 1.87804 2.18031 1.92271 2.18012 1.93102 1.83224 1.83433 1.93179 1.95783 1.97000 1.98448 -0.17287 -2.21945 -0.04174 3.10842 1.02522 -1.12457 3.13857 -3.05469 1.07870 -0.94135 -1.04370 3.08969 1.06964 1.02265 -3.11653 -1.12418 -1.14185 1.00215 2.99450 3.09299 -1.04620 0.94616 2.94675 -1.21862 0.94028 -1.12001 0.99781 -3.12648 0.93111 3.04892 -1.07537 3.01838 0.89362 -1.13959 -1.10750 3.05093 1.01771 0.90388 -1.22087 3.02910 -1.03957 -3.12190 1.08438 3.10623 1.02390 -1.05300 1.09745 -0.98488 -3.06179 3.12300 -1.02856 0.99182 -1.03384 1.09779 3.11817 0.98694 3.11857 -1.14423 3.13691 -1.04869 1.03921 1.00921 3.10679 -1.08849 -1.01886 1.07872 -3.11657 -1.49243 2.76721 0.54975 1.65773 -0.36581 -2.58328 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00049 0.00055 0.00054 -0.00007 -0.00012 0.00012 0.00003 0.00003 0.00006 -0.00003 -0.00002 0.00008 -0.00001 -0.00001 -0.00007 -0.00011 -0.00013 -0.00014 -0.00018 -0.00020 -0.00002 -0.00007 -0.00009 -0.00016 -0.00022 -0.00020 -0.00007 -0.00013 -0.00012 -0.00018 -0.00024 -0.00023 0.00036 0.00039 0.00040 0.00046 0.00050 0.00050 0.00043 0.00046 0.00047 0.00018 0.00017 0.00015 0.00023 0.00023 0.00020 0.00028 0.00027 0.00025 0.00076 0.00075 0.00076 0.00070 0.00069 0.00070 0.00070 0.00069 0.00070 0.00007 0.00007 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 -0.00039 -0.00039 -0.00036 -0.00044 -0.00044 -0.00041 0.00009 0.00001 -0.00009 0.00005 -0.00004 0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00015 0.00004 0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00005 0.00000 0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00007 -0.00011 0.00003 0.00003 0.00014 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00007 0.00003 -0.00001 -0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00006 -0.00003 -0.00010 -0.00001 -0.00010 0.00005 0.00012 0.00001 0.00112 0.00120 0.00126 -0.00028 -0.00018 -0.00042 -0.00040 -0.00040 -0.00038 -0.00036 -0.00036 -0.00040 -0.00039 -0.00038 0.00025 0.00032 0.00033 0.00017 0.00024 0.00025 0.00021 0.00028 0.00029 0.00020 0.00004 0.00014 0.00027 0.00011 0.00021 0.00025 0.00008 0.00018 -0.00031 -0.00032 -0.00029 -0.00032 -0.00033 -0.00031 -0.00029 -0.00031 -0.00028 0.00026 0.00023 0.00028 0.00021 0.00018 0.00023 0.00021 0.00018 0.00023 0.00043 0.00040 0.00043 0.00044 0.00042 0.00044 0.00043 0.00041 0.00043 0.00023 0.00023 0.00023 0.00025 0.00024 0.00025 0.00025 0.00025 0.00025 0.00051 0.00054 0.00040 0.00061 0.00064 0.00050 0.00007 0.00002 -0.00013 0.00004 -0.00007 0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00006 0.00013 0.00013 -0.00005 -0.00015 -0.00002 -0.00004 -0.00002 0.00007 -0.00005 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00007 0.00003 -0.00005 -0.00003 0.00007 -0.00005 0.00000 -0.00003 0.00001 0.00000 -0.00021 -0.00008 0.00010 0.00004 0.00020 -0.00005 -0.00004 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00008 0.00001 -0.00005 -0.00008 0.00001 0.00002 -0.00004 -0.00002 0.00003 0.00001 -0.00003 0.00008 -0.00005 -0.00007 -0.00001 -0.00008 0.00003 0.00011 0.00001 0.00161 0.00175 0.00180 -0.00035 -0.00030 -0.00030 -0.00038 -0.00037 -0.00031 -0.00039 -0.00038 -0.00032 -0.00040 -0.00039 0.00018 0.00021 0.00020 0.00004 0.00006 0.00005 0.00019 0.00021 0.00020 0.00005 -0.00018 -0.00007 0.00020 -0.00003 0.00009 0.00006 -0.00016 -0.00005 0.00004 0.00007 0.00010 0.00014 0.00016 0.00020 0.00013 0.00016 0.00019 0.00044 0.00040 0.00043 0.00044 0.00040 0.00043 0.00049 0.00045 0.00048 0.00118 0.00115 0.00118 0.00115 0.00111 0.00115 0.00113 0.00110 0.00113 0.00030 0.00030 0.00030 0.00033 0.00032 0.00032 0.00033 0.00032 0.00032 0.00012 0.00015 0.00003 0.00017 0.00020 0.00009 4.19030 2.83022 2.62679 2.36771 2.93936 2.93818 2.91132 2.09989 2.92070 2.09618 2.09876 2.92165 2.09420 2.09216 2.92179 2.09827 2.09461 2.08678 2.08579 2.91748 2.09625 2.09625 2.08947 2.08886 2.08723 2.08897 2.09086 2.09089 2.86037 2.07348 2.07469 2.05863 1.98829 1.89271 1.87368 1.96526 1.87124 1.86654 1.99114 1.92053 1.89510 1.90661 1.89307 1.85203 2.01941 1.89145 1.88909 1.90400 1.90754 1.84437 1.96826 1.90897 1.91980 1.90619 1.90056 1.85667 1.92616 1.89443 1.81867 1.96192 1.93612 1.92083 1.96982 1.90563 1.90563 1.91260 1.91227 1.85428 1.95304 1.92318 1.94797 1.87295 1.89211 1.87117 1.94611 1.93732 1.93732 1.88107 1.88118 1.87804 2.18029 1.92279 2.18007 1.93095 1.83224 1.83425 1.93182 1.95794 1.97000 1.98610 -0.17112 -2.21765 -0.04209 3.10812 1.02492 -1.12495 3.13820 -3.05500 1.07831 -0.94173 -1.04403 3.08929 1.06925 1.02284 -3.11633 -1.12398 -1.14181 1.00221 2.99455 3.09318 -1.04598 0.94636 2.94680 -1.21880 0.94021 -1.11981 0.99778 -3.12639 0.93117 3.04876 -1.07542 3.01842 0.89369 -1.13949 -1.10736 3.05109 1.01791 0.90402 -1.22072 3.02929 -1.03913 -3.12150 1.08481 3.10668 1.02430 -1.05257 1.09794 -0.98444 -3.06131 3.12418 -1.02741 0.99301 -1.03270 1.09890 3.11931 0.98807 3.11967 -1.14310 3.13722 -1.04839 1.03950 1.00955 3.10712 -1.08817 -1.01853 1.07904 -3.11625 -1.49231 2.76736 0.54979 1.65790 -0.36561 -2.58319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.004406 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.237241e-08 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 8 12 12 5 6 8 14 7 15 16 10 17 18 9 19 20 21 22 11 23 24 25 26 27 28 29 30 13 31 32 2.2174 1.4977 1.3901 1.2529 1.5555 1.5548 1.5406 1.1112 1.5456 1.1093 1.1106 1.5461 1.1082 1.1071 1.5462 1.1104 1.1084 1.1043 1.1037 1.5439 1.1093 1.1093 1.1057 1.1054 1.1045 1.1054 1.1064 1.1065 1.5137 1.0972 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 6 6 8 4 4 4 7 7 15 4 4 4 10 10 17 5 5 5 9 9 19 2 2 2 4 4 21 7 7 7 11 11 23 6 6 6 25 25 26 9 9 9 28 28 29 2 2 3 1 1 1 12 12 31 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 6 8 14 8 14 14 7 15 16 15 16 16 10 17 18 17 18 18 9 19 20 19 20 20 4 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 13 13 12 31 32 31 32 32 117.9543 113.9132 108.4372 107.3566 112.6102 107.2151 106.9471 114.0854 110.0343 108.584 109.2389 108.4654 106.1145 115.704 108.3731 108.2329 109.0892 109.2967 105.6765 112.7688 109.3791 109.9965 109.2182 108.8938 106.3795 110.3729 108.5473 104.1962 112.4073 110.9196 110.0586 112.8651 109.1843 109.1822 109.5845 109.5652 106.2422 111.9004 110.1882 111.6061 107.3114 108.413 107.2144 111.5035 110.9989 111.0027 107.7786 107.7824 107.6036 124.9228 110.1634 124.9118 110.6395 104.9798 105.0993 110.6833 112.1755 112.8726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 12 12 8 8 6 6 6 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 7 7 7 23 23 23 24 24 24 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 8 8 8 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 4 21 22 3 13 7 15 16 7 15 16 7 15 16 10 17 18 10 17 18 10 17 18 2 21 22 2 21 22 2 21 22 9 19 20 9 19 20 9 19 20 25 26 27 25 26 27 25 26 27 11 23 24 11 23 24 11 23 24 28 29 30 28 29 30 28 29 30 1 31 32 1 31 113.7026 -9.9046 -127.1654 -2.3914 178.0994 58.741 -64.433 179.8267 -175.021 61.805 -53.9353 -59.7998 177.0263 61.286 58.5938 -178.5642 -64.4108 -65.423 57.419 171.5724 177.2154 -59.9426 54.2108 168.8365 -69.8217 53.8741 -64.1717 57.1701 -179.1341 53.3485 174.6903 -61.6139 172.9403 51.2007 -65.2939 -63.4551 174.8053 58.3107 51.7887 -69.9508 173.5545 -59.5629 -178.8717 62.1305 177.974 58.6652 -60.3325 62.8792 -56.4296 -175.4274 178.9346 -58.932 56.8273 -59.2349 62.8985 178.6578 56.5476 178.681 -65.5596 179.732 -60.0855 59.5421 57.8237 178.0062 -62.3661 -58.3763 61.8062 -178.5662 -85.5098 158.5496 31.4984 94.9809 -20.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.0102699999999 AuxInfo=1/0/N:11,10,9,6,7,5,13,8,4,12,1,3,2/CRV:10.3,12.1/rA:32IOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676474 0.000000 3.662460 2.269511 0.000000 6.090326 2.420372 3.679773 0.000000 7.393704 3.763499 4.855517 1.541717 0.000000 6.368835 3.009814 3.484548 1.541962 2.564955 0.000000 8.590969 4.917769 6.124952 2.550026 1.534124 3.167314 0.000000 4.926024 1.464988 2.735132 1.536175 2.502905 2.552271 3.866536 0.000000 9.880477 6.232793 7.341556 3.913352 2.536063 4.549583 1.535278 5.023270 0.000000 6.698849 3.696987 3.242355 2.581224 3.162536 1.525139 3.970131 3.064111 5.055943 0.000000 11.096657 7.433646 8.614294 5.083445 3.895897 5.528204 2.533456 6.348156 1.526967 6.140953 0.000000 2.998936 1.373288 1.207360 3.385335 4.746660 3.436327 5.933392 2.434326 7.253905 3.716229 8.466221 0.000000 2.134412 2.324935 2.437737 4.505029 5.968229 4.484850 7.008411 3.709085 8.412324 4.957596 9.521677 1.493788 0.000000 6.101547 2.543804 4.283445 1.121229 2.177220 2.158761 2.694876 2.154769 4.145277 3.510601 5.111099 3.689873 4.503258 0.000000 7.718111 4.214852 4.796502 2.180793 1.108255 2.749325 2.176063 2.851234 2.768764 2.767640 4.189475 4.962905 6.319877 3.093995 0.000000 7.394865 3.919404 5.220666 2.183923 1.107407 3.509418 2.168598 2.611024 2.754459 4.074923 4.176955 5.032062 6.233135 2.603763 1.768058 0.000000 5.703883 2.703880 3.144619 2.167268 3.503757 1.108511 4.080024 2.827297 5.538825 2.161337 6.439470 2.905254 3.679406 2.415471 3.797115 4.331577 0.000000 7.351650 3.978369 4.566260 2.168202 2.772987 1.108931 2.794466 3.498379 4.159695 2.164112 4.883366 4.477923 5.396738 2.486330 3.018339 3.825048 1.769171 0.000000 8.517644 4.920655 6.457886 2.781856 2.178075 3.556366 1.106933 4.088489 2.175665 4.657956 2.764773 6.060465 6.958439 2.458774 3.095029 2.537075 4.254174 3.158032 0.000000 8.811045 5.168931 6.130556 2.786634 2.176528 2.820103 1.108047 4.252717 2.175750 3.579240 2.765624 6.014345 7.048728 2.980979 2.537104 3.088756 3.721567 2.121571 1.766408 0.000000 5.070606 2.116299 2.299125 2.218160 2.886850 2.800811 4.355766 1.104785 5.362641 2.714071 6.764667 2.510972 3.972696 3.104759 2.800287 3.057853 3.169066 3.822581 4.805708 4.652204 0.000000 5.088799 2.011556 3.551799 2.212994 2.739463 3.529369 4.089359 1.104203 5.068153 4.085782 6.424838 3.136320 4.248820 2.544650 3.216656 2.378038 3.836094 4.358692 4.186319 4.717955 1.813543 0.000000 9.872690 6.321677 7.581577 4.205140 2.769268 5.138939 2.177938 5.073126 1.107605 5.669344 2.167507 7.436818 8.594479 4.381110 3.095415 2.524141 6.092111 4.923086 2.540961 3.094312 5.452046 4.877414 0.000000 10.126653 6.516385 7.304379 4.207588 2.767888 4.658463 2.177299 5.206316 1.107734 4.821402 2.167580 7.398776 8.667035 4.693188 2.537785 3.078867 5.731431 4.329946 3.093449 2.538496 5.317379 5.341074 1.767359 0.000000 7.453057 4.315633 3.971756 2.814811 2.822595 2.184706 3.621323 3.344062 4.430438 1.095390 5.581593 4.500326 5.847386 3.850364 2.097712 3.703028 3.088174 2.584659 4.502986 3.315325 2.885671 4.199533 5.037075 4.010106 0.000000 7.271521 4.536714 3.814073 3.524296 4.099858 2.175224 4.657274 4.096704 5.706665 1.095438 6.621413 4.357456 5.434021 4.323659 3.681944 5.081711 2.539371 2.456560 5.340476 4.040561 3.747607 5.147076 6.446468 5.417336 1.766714 0.000000 5.909481 3.296103 2.303993 2.919792 3.672685 2.183567 4.752844 2.819529 5.828923 1.101552 7.032202 3.025221 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.03537 0.95597 0.84761 0.93440 1.05260 0.51746 0.63487 0.81783 0.02738 0.02742 0.02752 1.13236 0.85931 0.94996 0.87937 1.04767 1.18736 1.20459 0.20917 0.36068 0.40061 1.13244 0.85922 0.97236 0.84185 1.24382 1.09266 1.07748 0.40731 0.33749 0.23395 1.17433 0.81409 0.72558 0.55841 0.85563 0.87007 0.89348 -0.00743 -0.02735 0.09627 1.17427 0.81417 0.72133 0.64250 0.86383 0.91040 0.89214 0.06343 0.21092 0.15067 1.17427 0.81423 0.72289 0.63441 0.92144 0.85918 0.88474 0.19623 0.08853 0.11960 1.17429 0.81422 0.72508 0.60735 0.86509 0.91131 0.88526 0.04501 0.19296 0.14818 1.17441 0.81403 0.74449 0.67727 0.74912 0.95784 0.88424 0.04581 0.22245 0.15059 1.17428 0.81427 0.72455 0.60180 0.86115 0.91010 0.88994 0.04676 0.18387 0.14908 1.17419 0.81435 0.72230 0.69135 0.93813 0.91327 0.87956 0.24158 0.21950 0.14618 1.17422 0.81434 0.72627 0.67416 0.89343 0.92061 0.90561 0.17202 0.23079 0.19935 1.17454 0.81405 0.80891 0.16503 0.83665 0.77790 0.87245 0.01772 0.10739 0.06081 1.17430 0.81421 0.71257 0.91248 0.82569 0.90790 0.92586 0.15242 0.25910 0.23237 0.51090 0.28007 0.51436 0.28274 0.51499 0.28843 0.51545 0.27976 0.51512 0.27758 0.51467 0.29009 0.51555 0.28277 0.50903 0.23946 0.51560 0.25521 0.51484 0.28901 0.51478 0.28553 0.51677 0.27170 0.51461 0.26803 0.50969 0.21889 0.51542 0.26451 0.51499 0.27066 0.51506 0.27096 0.50095 0.19120 0.50098 0.18088 -2.1713 -0.2222 -1.4581 2.6249 -101.5592 -95.4343 -97.1415 0.6952 -5.4896 -4.6446 -3.5142 2.6107 0.9035 0.6952 -5.4896 -4.6446 -177.2588 9.8473 16.5527 -52.3600 -0.6370 -1.8408 -58.3204 2.1788 4.9097 -14.7524 -7693.1814 -660.6593 -398.1486 -11.6890 95.2112 55.7195 -79.5141 106.1347 -71.7910 -1338.8081 -1362.1157 -187.3061 -74.2542 36.7198 23.4574 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 0 279.0102699999999 AuxInfo=1/0/N:11,10,9,6,7,5,13,8,4,12,1,3,2/CRV:10.3,12.1/rA:32IOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644463 0.000000 3.847825 2.344433 0.000000 6.135491 2.494596 3.828384 0.000000 7.387223 3.838813 4.957468 1.555482 0.000000 6.520992 3.057710 3.679562 1.554782 2.607203 0.000000 8.695669 5.076094 6.234992 2.602024 1.545569 3.140416 0.000000 4.902853 1.497678 2.825366 1.540607 2.511729 2.575387 3.922159 0.000000 9.916211 6.369323 7.465867 3.973521 2.574696 4.613909 1.546154 5.075756 0.000000 7.039570 3.854175 3.539485 2.625426 3.170823 1.546075 3.763541 3.202254 4.984043 0.000000 11.228480 7.632865 8.751434 5.174507 3.954636 5.562150 2.574706 6.439904 1.543856 5.954417 0.000000 3.094195 1.390111 1.252921 3.497437 4.830906 3.567760 6.077088 2.475345 7.389209 3.947932 8.649190 0.000000 2.217370 2.382054 2.455966 4.686001 6.126317 4.668451 7.274026 3.789346 8.650149 5.207584 9.841627 1.513662 0.000000 6.151883 2.647991 4.472333 1.111222 2.164629 2.162134 2.819433 2.146232 4.206874 3.541930 5.258524 3.850731 4.766141 0.000000 7.621681 4.199987 4.804471 2.198219 1.109252 2.900115 2.179233 2.766313 2.844684 2.884079 4.263642 4.956000 6.379039 3.091576 0.000000 7.351678 4.013787 5.385522 2.180390 1.110614 3.545514 2.170163 2.678951 2.740966 4.179432 4.201101 5.145627 6.390263 2.486367 1.774199 0.000000 5.836807 2.675994 3.275659 2.175242 3.541524 1.108209 4.134137 2.783855 5.644954 2.176960 6.558520 2.978622 3.830226 2.469949 3.890928 4.344080 0.000000 7.446400 3.983741 4.756405 2.172605 2.871507 1.107123 2.818239 3.507780 4.309123 2.178844 4.985967 4.580343 5.545614 2.429008 3.313999 3.856484 1.765473 0.000000 8.673299 5.111578 6.588031 2.783167 2.181868 3.371108 1.110352 4.180168 2.180294 4.353266 2.811555 6.227697 7.258365 2.546728 3.094369 2.565934 4.179918 2.879760 0.000000 9.005679 5.365150 6.222165 2.900962 2.188392 2.851206 1.108425 4.307774 2.174650 3.249264 2.784516 6.185473 7.378289 3.257191 2.506056 3.091472 3.880217 2.311484 1.776408 0.000000 5.090044 2.124766 2.344087 2.211316 2.863579 2.839629 4.323381 1.104286 5.360642 2.889054 6.768201 2.514747 4.001792 3.091364 2.669809 3.150188 3.126681 3.874150 4.812899 4.567277 0.000000 4.997403 2.066904 3.627328 2.192266 2.708360 3.534898 4.150561 1.103744 5.087256 4.204041 6.514898 3.177528 4.335301 2.500434 3.050843 2.400899 3.793764 4.342720 4.345440 4.774751 1.809359 0.000000 9.833397 6.425867 7.728748 4.220393 2.807461 5.166312 2.179062 5.130498 1.109285 5.671718 2.182224 7.554209 8.780352 4.320298 3.202303 2.513537 6.130241 4.978726 2.525273 3.089552 5.508596 4.902882 0.000000 10.101038 6.606556 7.394109 4.281971 2.790835 4.834076 2.179037 5.208753 1.109288 4.863951 2.181978 7.495957 8.858466 4.761841 2.608280 3.020689 5.920814 4.673538 3.094203 2.537552 5.265648 5.257440 1.774649 0.000000 7.877638 4.582703 4.363888 2.913890 2.873204 2.210925 3.295454 3.618175 4.271348 1.105703 5.228287 4.824128 6.172623 3.889407 2.333906 3.904996 3.111817 2.563124 4.104510 2.723465 3.239072 4.456949 5.039821 3.984326 0.000000 7.566587 4.607002 4.035931 3.565818 4.167889 2.189013 4.515885 4.190253 5.732488 1.105378 6.508143 4.499988 5.581331 4.343252 3.911512 5.216255 2.507398 2.495800 5.031827 3.797610 3.887010 5.234314 6.523095 5.619880 1.780960 0.000000 6.359590 3.497419 2.653742 2.928123 3.572673 2.206322 4.498964 2.933263 5.649362 1.104501 6.773740 3.320974 4.664732 3.920453 3.138707 4.418045 2.539066 3.108327 5.119964 4.160837 2.312105 3.941091 6.214159 5.432037 1.792764 1.778883 0.000000 12.091086 8.535571 9.624641 6.109391 4.772537 6.577221 3.538305 7.274374 2.203778 6.872597 1.105434 9.562243 10.793969 6.223985 4.965703 4.870440 7.597629 6.055223 3.823958 3.804748 7.549497 7.253827 2.528195 2.531378 6.063564 7.446761 7.636842 0.000000 11.498760 7.859092 8.766961 5.364916 4.275132 5.440782 2.843618 6.708769 2.198167 5.670695 1.106434 8.754757 9.951029 5.544696 4.458011 4.766225 6.439487 4.761225 3.183430 2.599965 6.948219 6.953586 3.108568 2.546339 4.910133 6.060121 6.576874 1.786924 0.000000 11.259114 7.702732 9.048979 5.311233 4.283447 5.734186 2.839439 6.644648 2.198229 6.376751 1.106453 8.800764 9.876289 5.162847 4.830408 4.458911 6.627649 5.056179 2.623656 3.138721 7.132686 6.685663 2.550354 3.108545 5.801074 6.905801 7.236461 1.786983 1.785753 0.000000 2.716323 3.303971 2.644794 5.419988 6.863092 5.133053 7.968445 4.601320 9.371765 5.458267 10.528001 2.160634 1.097239 5.593480 7.017698 7.236973 4.227722 5.992010 8.005990 7.945539 4.636636 5.260992 9.592695 9.522003 6.481061 5.645378 4.862229 11.499024 10.542311 10.601529 0.000000 2.718524 2.503749 3.295118 4.625108 6.132903 4.620518 7.132521 3.984612 8.558247 5.442904 9.654043 2.179682 1.097883 4.458835 6.562274 6.385314 3.698776 5.341332 6.952966 7.258392 4.453761 4.489181 8.670631 8.899697 6.419619 5.788655 5.106251 10.640200 9.783213 9.568576 1.829133 0.000000 1.4786541 0.1231887 0.1173786 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6670 NPrTT= 32446 LenC2= 6163 LenP2D= 20293. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 1.74D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -553.259077735663 -553.271212828386 -0.012135092723 -553.480852573919 -0.209639745533 -552.682442662640 0.798409911279 -553.527189498453 -0.844746835812 -553.611375508585 -0.084186010133 -553.612962706166 -0.001587197580 -553.613106871421 -0.000144165256 -553.613123319722 -0.000016448300 -553.613123711789 -0.000000392067 -553.613123777665 -0.000000065876 -553.613123784370 -0.000000006705 -553.613123785074 -0.000000000704 -553.613123785127 -0.000000000054 -553.613123785127 0.000000000000 -553.613123785 15 5.434109762195e+02 -2.884833635799e+03 9.878200283495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746535. IVT= 106325 IEndB= 106325 NGot= 402653184 MDV= 299363065 LenX= 299363065 LenY= 299334063 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.54241062e-01 -8.74058969e-02 -5.73675429e-01 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 53 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016358274 -0.011096507 0.003782814 0.003646227 -0.009719186 -0.012532114 0.006016166 0.037248820 0.058219150 -0.000399849 -0.008090101 -0.000729107 0.001102576 0.000660480 -0.001756760 0.000712635 0.003394405 -0.008455617 -0.001135196 -0.000064717 0.004471245 -0.004269975 -0.006605342 -0.001637357 -0.000656464 0.000260537 -0.000037844 0.004862392 0.002554023 0.006911735 -0.005869522 -0.001309580 0.001369939 -0.003024482 -0.024436243 -0.046227073 -0.000680785 0.019448143 -0.020526764 -0.000273959 -0.000225059 0.006922088 -0.001134215 -0.000663632 -0.000038569 -0.000186402 -0.001669642 -0.000949251 -0.000430310 0.000895284 -0.000481044 0.001721190 -0.000800347 -0.000451907 0.000463602 -0.002015380 -0.000951879 -0.001694885 0.000036691 0.000921113 -0.000891541 -0.000656739 -0.000753757 -0.006402825 0.000586347 0.002371876 0.001077286 -0.001019936 -0.000475471 0.000749570 0.001050002 0.000542338 -0.005486493 -0.000390181 0.003907546 -0.000911850 0.006280391 -0.000943587 0.000650774 0.000551788 0.000539513 -0.006123470 -0.001960912 0.002380708 0.000062433 0.006740387 -0.000772788 0.001280050 -0.003328282 -0.005861056 0.000634311 -0.004281524 0.004015127 0.000234738 -0.001373985 0.007226754 0.058219150 0.010114127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -553.624087020670 -553.624104300909 -0.000017280240 -553.624104311153 -0.000000010244 -553.624104328188 -0.000000017035 -553.624104341301 -0.000000013113 -553.624104343967 -0.000000002666 -553.624104344119 -0.000000000152 -553.624104344126 -0.000000000008 -553.624104344 8 5.428258652146e+02 -2.857080684477e+03 9.743071729648e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746535. IVT= 106325 IEndB= 106325 NGot= 402653184 MDV= 299363065 LenX= 299363065 LenY= 299334063 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= 14365 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814983 -18.772723 -10.045436 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57.415785 57.412344 57.378138 57.401369 57.405639 57.391506 57.386587 57.380286 57.371090 105.846139 105.845918 5.428258652146D+02 PT2292.800S Sat Dec 9 20:11:43 2017 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 I O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.121566 -0.231077 -0.198582 0.046924 -0.443667 -0.415525 -0.368740 -0.420268 -0.355806 -0.740417 -0.710803 0.364539 -0.916904 0.209031 0.202894 0.196578 0.204791 0.207308 0.195239 0.201676 0.251517 0.229188 0.196149 0.199688 0.211526 0.217359 0.271417 0.220066 0.214358 0.213982 0.307847 0.318146 0.00000 -9.91065 -9.89747 -9.89358 -9.89285 -9.89271 -9.88275 -9.87785 -1.01690 -0.94149 -0.75201 -0.72429 -0.70665 -0.66545 -0.65138 -0.61732 -0.58905 -0.56401 -0.52763 -0.50875 -0.49257 -0.46440 -0.43803 -0.42777 -0.42397 -0.40425 -0.39431 -0.39285 -0.38173 -0.36210 -0.35770 -0.35622 -0.34775 -0.33069 -0.32531 -0.31559 -0.30647 -0.29654 -0.29470 -0.28592 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22.68260 41.50101 41.51689 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81498 -18.77272 -10.04544 -9.96421 -9.95471 -9.91065 -9.89747 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.03703 0.95432 0.90400 0.85326 1.06176 0.63099 0.54394 0.84243 0.02892 0.02563 0.03012 1.13241 0.85929 0.95176 0.89377 1.03414 1.18246 1.19765 0.21774 0.36784 0.40559 1.13255 0.85914 0.97683 0.86307 1.25892 1.06544 1.04726 0.42713 0.34919 0.25136 1.17435 0.81410 0.72527 0.56908 0.84613 0.87010 0.89542 0.00528 -0.00742 0.09257 1.17430 0.81420 0.72092 0.64695 0.85535 0.90403 0.89548 0.05767 0.18937 0.16666 1.17430 0.81426 0.72177 0.65093 0.92374 0.85115 0.87998 0.17950 0.08733 0.13336 1.17431 0.81423 0.72432 0.61666 0.85694 0.90430 0.89180 0.04015 0.18355 0.15960 1.17444 0.81404 0.74500 0.66826 0.73286 0.95555 0.88741 0.03384 0.20783 0.14968 1.17431 0.81427 0.72382 0.61230 0.85308 0.90025 0.89626 0.04441 0.17289 0.16498 1.17423 0.81439 0.72220 0.69606 0.92598 0.90340 0.87999 0.24142 0.20674 0.15820 1.17426 0.81436 0.72482 0.68535 0.88167 0.91212 0.90595 0.16408 0.22270 0.21120 1.17465 0.81408 0.80986 0.19916 0.83156 0.76048 0.84529 0.01571 0.12277 0.06057 1.17439 0.81419 0.71946 0.89477 0.83546 0.84540 0.94043 0.16232 0.22882 0.24875 0.51461 0.27471 0.51354 0.27969 0.51351 0.29924 0.51476 0.28065 0.51582 0.27031 0.51321 0.29623 0.51495 0.28012 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-0.000010887 0.000000210 0.000003607 0.000001771 -0.000004881 0.000005659 0.000014490 0.000000684 0.000008704 -0.000001000 0.000035418 0.000000289 0.000002708 0.000020267 -0.000005236 0.000014760 0.000006624 -0.000000709 0.000008512 -0.000014402 0.000008636 0.000010040 -0.000025445 0.000007564 0.000025490 -0.000005778 -0.000004188 0.000004805 0.000011451 -0.000001660 0.000004130 -0.000007480 0.000002107 -0.000014764 0.000002941 0.000003322 -0.000008952 -0.000014975 0.000014404 -0.000020552 0.000000503 279.0102699999999 AuxInfo=1/0/N:11,10,9,6,7,5,13,8,4,12,1,3,2/CRV:10.3,12.1/rA:32IOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000225554 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19IO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.0102699999999 0 1 AuxInfo=1/0/N:11,10,9,6,7,5,13,8,4,12,1,3,2/CRV:10.3,12.1/rA:32IOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9327.inp" -scrdir="/scratch/" chk=000225554-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 000225554 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 32 127 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000364 0.000085 0.085654 0.030442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.712226e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.3235651661 169 383 169 51 51 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 32 32 32 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 0 279.0102699999999 AuxInfo=1/0/N:11,10,9,6,7,5,13,8,4,12,1,3,2/CRV:10.3,12.1/rA:32IOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644463 0.000000 3.847826 2.344434 0.000000 6.135491 2.494596 3.828384 0.000000 7.387223 3.838813 4.957468 1.555482 0.000000 6.520992 3.057710 3.679561 1.554781 2.607202 0.000000 8.695669 5.076094 6.234991 2.602024 1.545569 3.140416 0.000000 4.902853 1.497678 2.825365 1.540607 2.511729 2.575386 3.922159 0.000000 9.916211 6.369323 7.465867 3.973521 2.574697 4.613908 1.546154 5.075756 0.000000 7.039570 3.854176 3.539485 2.625426 3.170822 1.546074 3.763541 3.202254 4.984042 0.000000 11.228481 7.632866 8.751434 5.174507 3.954636 5.562150 2.574706 6.439905 1.543856 5.954418 0.000000 3.094195 1.390111 1.252921 3.497436 4.830906 3.567759 6.077087 2.475344 7.389208 3.947932 8.649190 0.000000 2.217371 2.382054 2.455966 4.686000 6.126317 4.668450 7.274026 3.789345 8.650148 5.207583 9.841627 1.513662 0.000000 6.151883 2.647991 4.472333 1.111222 2.164628 2.162134 2.819433 2.146233 4.206873 3.541930 5.258523 3.850731 4.766141 0.000000 7.621681 4.199987 4.804471 2.198219 1.109252 2.900115 2.179233 2.766313 2.844684 2.884079 4.263642 4.956000 6.379039 3.091575 0.000000 7.351678 4.013787 5.385522 2.180390 1.110614 3.545513 2.170163 2.678951 2.740966 4.179431 4.201102 5.145626 6.390262 2.486366 1.774198 0.000000 5.836807 2.675995 3.275659 2.175242 3.541524 1.108209 4.134137 2.783855 5.644953 2.176960 6.558520 2.978622 3.830226 2.469948 3.890928 4.344079 0.000000 7.446401 3.983741 4.756405 2.172605 2.871507 1.107124 2.818238 3.507780 4.309122 2.178844 4.985967 4.580343 5.545614 2.429008 3.313999 3.856483 1.765473 0.000000 8.673299 5.111578 6.588031 2.783167 2.181868 3.371108 1.110353 4.180168 2.180294 4.353266 2.811556 6.227696 7.258364 2.546727 3.094370 2.565934 4.179917 2.879759 0.000000 9.005680 5.365151 6.222164 2.900962 2.188393 2.851207 1.108426 4.307775 2.174650 3.249263 2.784516 6.185473 7.378289 3.257191 2.506057 3.091472 3.880217 2.311484 1.776409 0.000000 5.090045 2.124767 2.344087 2.211316 2.863578 2.839628 4.323381 1.104285 5.360642 2.889054 6.768201 2.514747 4.001792 3.091363 2.669809 3.150188 3.126681 3.874149 4.812899 4.567277 0.000000 4.997402 2.066904 3.627328 2.192265 2.708360 3.534898 4.150561 1.103744 5.087256 4.204041 6.514899 3.177528 4.335301 2.500433 3.050843 2.400899 3.793764 4.342720 4.345440 4.774751 1.809360 0.000000 9.833397 6.425867 7.728748 4.220393 2.807461 5.166312 2.179062 5.130498 1.109286 5.671718 2.182224 7.554208 8.780352 4.320297 3.202303 2.513537 6.130241 4.978725 2.525273 3.089552 5.508596 4.902882 0.000000 10.101038 6.606556 7.394108 4.281971 2.790835 4.834076 2.179037 5.208753 1.109289 4.863951 2.181978 7.495957 8.858465 4.761840 2.608279 3.020690 5.920814 4.673537 3.094203 2.537552 5.265648 5.257440 1.774649 0.000000 7.877638 4.582703 4.363888 2.913890 2.873203 2.210925 3.295453 3.618174 4.271347 1.105703 5.228287 4.824127 6.172622 3.889406 2.333906 3.904995 3.111817 2.563124 4.104510 2.723465 3.239071 4.456949 5.039821 3.984325 0.000000 7.566587 4.607003 4.035930 3.565818 4.167888 2.189013 4.515885 4.190252 5.732487 1.105378 6.508143 4.499988 5.581330 4.343252 3.911513 5.216255 2.507398 2.495801 5.031827 3.797610 3.887009 5.234313 6.523095 5.619880 1.780960 0.000000 6.359591 3.497419 2.653741 2.928124 3.572673 2.206322 4.498964 2.933263 5.649362 1.104502 6.773741 3.320973 4.664731 3.920453 3.138707 4.418045 2.539067 3.108327 5.119964 4.160837 2.312105 3.941091 6.214160 5.432037 1.792764 1.778883 0.000000 12.091086 8.535571 9.624641 6.109391 4.772537 6.577221 3.538305 7.274374 2.203777 6.872597 1.105434 9.562242 10.793969 6.223985 4.965703 4.870440 7.597629 6.055222 3.823958 3.804747 7.549497 7.253827 2.528195 2.531378 6.063563 7.446761 7.636842 0.000000 11.498761 7.859092 8.766961 5.364916 4.275132 5.440782 2.843619 6.708770 2.198167 5.670695 1.106435 8.754756 9.951029 5.544695 4.458011 4.766226 6.439487 4.761224 3.183431 2.599965 6.948219 6.953586 3.108569 2.546340 4.910133 6.060121 6.576875 1.786925 0.000000 11.259115 7.702733 9.048978 5.311233 4.283447 5.734187 2.839439 6.644648 2.198229 6.376751 1.106454 8.800763 9.876289 5.162847 4.830408 4.458911 6.627649 5.056178 2.623656 3.138721 7.132686 6.685663 2.550354 3.108545 5.801074 6.905802 7.236461 1.786983 1.785754 0.000000 2.716324 3.303972 2.644794 5.419988 6.863092 5.133053 7.968445 4.601320 9.371765 5.458268 10.528002 2.160635 1.097239 5.593480 7.017698 7.236972 4.227722 5.992010 8.005990 7.945539 4.636636 5.260992 9.592695 9.522003 6.481061 5.645378 4.862229 11.499024 10.542311 10.601530 0.000000 2.718525 2.503749 3.295119 4.625108 6.132904 4.620518 7.132521 3.984613 8.558247 5.442905 9.654044 2.179683 1.097884 4.458836 6.562274 6.385314 3.698777 5.341332 6.952966 7.258392 4.453761 4.489181 8.670631 8.899697 6.419620 5.788655 5.106252 10.640200 9.783214 9.568576 1.829133 0.000000 C10H19IO2 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 0 279.0102699999999 AuxInfo=1/0/N:11,10,9,6,7,5,13,8,4,12,1,3,2/CRV:10.3,12.1/rA:32IOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s4;s7;s6;s9;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4786541 0.1231887 0.1173786 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= 6670 NPrTT= 32446 LenC2= 6163 LenP2D= 20293. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 1.74D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -553.278453829980 -553.221938521413 0.056515308567 -553.429509010238 -0.207570488824 -552.929081820925 0.500427189313 -553.589418325597 -0.660336504673 -553.620601874402 -0.031183548805 -553.623928497112 -0.003326622710 -553.624093306596 -0.000164809484 -553.624105222069 -0.000011915473 -553.624106742557 -0.000001520487 -553.624106804851 -0.000000062294 -553.624106811760 -0.000000006910 -553.624106812214 -0.000000000454 -553.624106812223 -0.000000000009 -553.624106812244 -0.000000000021 -553.624106812 15 5.428259413909e+02 -2.857080579256e+03 9.743069658867e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746819. IVT= 106609 IEndB= 106609 NGot= 939524096 MDV= 836233693 LenX= 836233693 LenY= 836204691 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523603 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105649731. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.08D-15 1.01D-09 XBig12= 1.76D+02 6.51D+00. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.08D-15 1.01D-09 XBig12= 7.20D+01 2.39D+00. 96 vectors produced by pass 2 Test12= 6.08D-15 1.01D-09 XBig12= 1.89D-01 4.75D-02. 96 vectors produced by pass 3 Test12= 6.08D-15 1.01D-09 XBig12= 5.82D-05 1.30D-03. 43 vectors produced by pass 4 Test12= 6.08D-15 1.01D-09 XBig12= 3.61D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 6.08D-15 1.01D-09 XBig12= 1.57D-13 5.25D-08. InvSVY: IOpt=1 It= 1 EMax= 6.40D-15 Solved reduced A of dimension 433 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.122 8.909 122.293 5.127 4.099 102.964 238.794 27.418 221.701 13.192 -4.887 184.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550.300S Sat Dec 9 20:19:02 2017 -18.81498 -18.77273 -10.04544 -9.96422 -9.95471 -9.91065 -9.89746 -9.89357 -9.89285 -9.89271 -9.88275 -9.87784 -1.01690 -0.94149 -0.75201 -0.72430 -0.70666 -0.66545 -0.65139 -0.61732 -0.58905 -0.56401 -0.52763 -0.50875 -0.49257 -0.46440 -0.43803 -0.42777 -0.42397 -0.40426 -0.39431 -0.39286 -0.38174 -0.36210 -0.35770 -0.35622 -0.34775 -0.33069 -0.32532 -0.31559 -0.30647 -0.29654 -0.29470 -0.28592 -0.28039 -0.27749 -0.27421 -0.25799 -0.24801 -0.23451 -0.23215 -0.10918 -0.02960 0.03896 0.04088 0.04312 0.05513 0.07491 0.08532 0.09290 0.10319 0.11486 0.11553 0.12366 0.13264 0.13522 0.14106 0.14385 0.14802 0.15143 0.15807 0.16391 0.17227 0.17476 0.18158 0.18235 0.18551 0.19578 0.20160 0.20381 0.21643 0.22286 0.23204 0.23749 0.25328 0.25432 0.26404 0.27345 0.27862 0.28810 0.29697 0.30063 0.31149 0.32014 0.32748 0.33803 0.34431 0.35094 0.36367 0.37961 0.38678 0.40028 0.41859 0.43889 0.44312 0.45224 0.46701 0.47923 0.48545 0.49317 0.50972 0.53992 0.54624 0.57191 0.60403 0.63855 0.66845 0.67974 0.69650 0.71156 0.75579 0.77048 0.80353 0.84760 0.85102 0.86777 0.88288 0.92109 0.93769 0.94337 0.96227 0.98502 0.99243 1.00667 1.01930 1.04833 1.05521 1.08377 1.08654 1.09524 1.10199 1.12046 1.12621 1.14355 1.17609 1.18523 1.19509 1.21201 1.21935 1.26681 1.29276 1.33322 1.38324 1.49674 1.64195 1.72563 12.15168 22.34830 22.46438 22.54435 22.56539 22.58643 22.60824 22.64540 22.66741 22.67097 22.68260 41.50101 41.51688 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 I O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.087540 -0.242677 -0.230891 0.015048 -0.424925 -0.416210 -0.365790 -0.368815 -0.356613 -0.722638 -0.696502 0.365887 -0.863954 0.210668 0.206760 0.187267 0.204568 0.213862 0.190526 0.204898 0.243864 0.225751 0.194889 0.197324 0.213725 0.214404 0.251958 0.217554 0.210771 0.210392 0.311394 0.309968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O O C C C C C C C C C C 0.087540 -0.242677 -0.230891 0.225715 -0.030898 0.002220 0.029633 0.100800 0.035600 -0.042552 -0.057785 0.365887 -0.242592 0.00000 8.78677718e-01 -2.94690268e-01 5.71018660e-01 1.84122177e+02 8.90857128e+00 1.22293064e+02 5.12699479e+00 4.09946166e+00 1.02964446e+02 -8.6568 -4.2621 -0.0005 0.0003 0.0004 10.5337 16.8391 27.1332 31.7476 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 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 16.4273 27.1163 31.6490 50.0340 64.5502 73.7920 102.7746 106.9014 129.6368 143.7618 196.0116 229.9218 240.4430 259.3382 281.4931 287.2014 312.6360 393.3274 442.2552 463.6808 508.9156 532.4289 626.5777 709.8048 728.2768 758.9241 774.0399 789.4686 804.6864 869.1278 889.1334 913.7526 943.4929 968.4573 975.5623 997.5768 1025.3324 1039.4173 1076.7893 1077.2570 1091.6418 1138.4888 1152.8074 1161.3560 1197.0450 1209.1614 1216.6399 1234.0904 1251.0063 1265.3175 1277.8711 1288.7507 1296.1886 1329.9900 1343.1398 1354.2386 1359.3028 1369.6315 1389.8019 1399.8949 1422.4550 1456.8123 1465.8608 1469.2491 1476.7655 1477.5019 1482.4825 1486.1107 1491.0883 1495.7238 1629.4456 2954.6826 2958.6308 2963.2115 2968.8012 2972.7247 2980.9513 2987.6654 2996.9049 3010.3375 3021.0638 3028.2357 3036.5242 3068.8928 3070.7133 3072.6624 3082.2076 3084.8376 3093.0812 3183.2327 5.1132 4.5566 4.0596 5.0141 2.2543 2.3938 2.5713 5.6925 3.1703 2.1474 2.0358 1.1314 1.6257 3.0938 4.2832 2.1708 2.3155 3.0446 3.4888 4.5681 2.5325 2.3979 4.8136 6.9314 1.1085 1.5834 1.5460 2.9016 1.3826 1.8652 1.8103 1.3310 4.0747 2.1119 2.1257 1.7140 1.4611 2.4059 1.5937 2.1723 2.0163 1.9313 2.2644 2.3038 1.1718 1.4906 2.0374 1.3251 1.2595 1.2207 1.1456 1.0731 1.2611 1.4498 1.5303 1.5366 1.3731 1.3600 1.2158 1.2147 1.1241 1.0829 1.0711 1.0790 1.0566 1.0475 1.0624 1.0742 1.0718 1.0589 9.3728 1.0593 1.0598 1.0798 1.0604 1.0362 1.0371 1.0663 1.0941 1.1012 1.0574 1.0986 1.1037 1.1007 1.0988 1.0993 1.1006 1.0554 1.1082 1.1120 0.0008 0.0020 0.0024 0.0074 0.0055 0.0077 0.0160 0.0383 0.0314 0.0261 0.0461 0.0352 0.0554 0.1226 0.2000 0.1055 0.1333 0.2775 0.4020 0.5787 0.3865 0.4005 1.1134 2.0576 0.3464 0.5373 0.5457 1.0655 0.5275 0.8301 0.8432 0.6548 2.1371 1.1670 1.1920 1.0050 0.9051 1.5315 1.0887 1.4853 1.4157 1.4749 1.7730 1.8307 0.9893 1.2840 1.7769 1.1890 1.1614 1.1515 1.1022 1.0501 1.2483 1.5109 1.6265 1.6604 1.4948 1.5031 1.3837 1.4026 1.3401 1.3541 1.3561 1.3723 1.3576 1.3473 1.3757 1.3977 1.4040 1.3957 14.6622 5.4487 5.4660 5.5860 5.5064 5.3954 5.4299 5.6076 5.7898 5.8793 5.6863 5.9357 5.9958 6.1075 6.1044 6.1149 6.1604 5.9175 6.2465 6.6388 0.0519 0.3963 0.5634 0.4520 0.5625 0.1089 0.2079 0.3795 0.9521 1.0704 1.2764 0.0193 0.3298 0.9379 5.4729 4.6051 3.7026 4.5921 2.4842 13.6364 8.2833 2.2341 12.4484 1.0911 8.9383 5.4040 8.3455 8.5879 4.7771 7.8079 9.1362 4.1615 68.2941 4.5905 3.4487 37.2680 2.2344 0.3538 117.5372 45.6289 10.5285 1.4715 0.7576 0.4792 13.7931 8.7926 219.0840 54.4545 18.3852 1.2504 1.2168 0.9734 1.3969 0.9578 0.4742 0.5639 3.4236 0.9252 11.6745 24.9687 21.4704 4.7638 0.9678 8.3379 9.4740 9.5494 11.0867 28.3334 4.3856 7.3710 179.1213 6.9946 5.7991 9.1472 83.9644 38.3091 32.6770 28.9332 16.1484 5.0939 28.0686 39.4640 67.1861 85.4878 53.8555 47.9707 43.0177 3.6328 12.5354 0.0414 53 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.06 -0.03 0.03 -0.14 0.08 0.05 -0.14 0.06 0.03 -0.08 0.06 0.03 -0.08 0.05 0.00 -0.06 0.00 0.06 0.06 -0.01 0.03 -0.15 0.08 0.07 0.09 -0.02 0.00 -0.10 -0.05 0.10 0.25 -0.10 0.04 -0.13 0.07 0.04 -0.11 0.07 0.06 -0.05 0.09 -0.04 -0.14 0.00 0.08 -0.11 0.14 0.00 -0.05 -0.02 0.00 -0.01 0.00 0.13 0.11 0.03 0.00 0.09 -0.08 0.01 -0.19 0.05 0.05 -0.17 0.13 0.14 0.06 0.07 -0.03 0.03 -0.07 0.00 -0.11 -0.03 -0.02 -0.08 -0.09 0.00 -0.15 -0.06 0.10 0.27 -0.11 0.03 0.29 -0.19 0.19 0.32 -0.06 0.11 -0.08 0.14 0.01 -0.19 0.04 0.00 -0.01 -0.03 0.00 -0.05 0.02 -0.01 0.10 0.26 0.00 0.08 -0.05 0.00 0.00 -0.02 0.03 0.12 -0.15 -0.01 0.04 -0.02 -0.01 0.04 -0.02 -0.02 -0.08 0.06 0.05 0.04 -0.23 -0.03 -0.07 0.08 0.00 -0.01 0.16 0.00 -0.13 0.16 -0.01 0.14 -0.01 0.01 -0.07 -0.06 -0.02 -0.02 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