Gaussian 09 GINC-KIMIK2065 CBGUSER 000221883 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,10,8,9,6,7,12,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.1,12.1/rA:27OOO1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s1s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25885.inp" -scrdir="/scratch/" chk=000221883.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 000221883 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 13 5 12 11 24 11 12 6 7 11 8 14 15 9 16 17 10 18 19 10 20 21 22 23 13 25 26 27 1.4565 1.3846 1.3734 0.9963 1.2066 1.2057 1.539 1.5318 1.5407 1.532 1.1102 1.1073 1.5324 1.1124 1.1083 1.5347 1.1062 1.1102 1.534 1.1126 1.1058 1.1066 1.1066 1.4879 1.103 1.1022 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 1 1 1 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 10 10 20 8 8 8 9 9 22 2 2 3 1 1 4 12 12 12 25 25 26 1 2 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 12 12 12 13 13 13 13 13 13 12 24 6 7 11 7 11 11 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 3 5 5 4 13 13 25 26 27 26 27 27 122.0658 112.3722 101.8916 110.9451 109.1057 113.7003 109.6016 111.168 111.0562 108.2443 110.2801 110.5301 111.1654 105.3781 111.0796 110.428 108.7169 110.441 110.474 105.5466 111.3313 109.6295 109.8691 110.2372 109.5334 106.1054 111.5249 109.36 109.6739 109.7074 110.3301 106.094 110.8634 109.8026 110.0749 109.8092 110.0957 106.0838 119.8622 110.7628 129.3332 122.6588 107.7899 129.544 110.2668 112.5451 110.9631 107.166 107.3652 108.3234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 24 24 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 6 6 7 7 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 1 1 1 4 4 4 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 12 12 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 6 7 11 4 13 3 5 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 10 18 19 10 18 19 10 18 19 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 25 26 27 25 26 27 -176.6027 -55.2414 67.5634 5.0588 -175.8364 3.148 -178.9904 171.3296 49.8234 -64.9787 51.897 -69.6093 175.5887 -73.1992 165.2945 50.4925 -165.899 71.2147 -44.1367 -51.7579 -174.6441 70.0044 72.4969 -50.3894 -165.7408 14.7203 -167.6775 -96.0635 81.5387 137.3916 -45.0062 -53.975 -176.2201 67.5448 66.1834 -56.0616 -172.2968 -177.1595 60.5954 -55.6397 53.8993 -67.6216 176.4228 176.7781 55.2572 -60.6983 -66.832 171.6471 55.6915 57.1801 178.6935 -64.8773 179.0733 -59.4133 57.016 -64.535 56.9784 173.4077 -57.1372 -178.6467 64.9081 64.182 -57.3275 -173.7728 -179.2833 59.2072 -57.2381 110.0298 -9.5703 -131.1423 -70.9476 169.4524 47.8803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5414 LenP2D= 18779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.75D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00462 0.00494 0.00567 0.00698 0.01447 0.01866 0.01990 0.02143 0.02971 0.03760 0.03996 0.04092 0.04186 0.04696 0.04759 0.04848 0.05009 0.05415 0.05459 0.05939 0.06105 0.06271 0.06349 0.07457 0.08002 0.08034 0.08065 0.08183 0.08202 0.08450 0.08780 0.10270 0.12023 0.12113 0.14236 0.14388 0.15846 0.16167 0.16528 0.16694 0.18117 0.19965 0.21358 0.22755 0.25386 0.26186 0.27136 0.27784 0.28103 0.28477 0.29145 0.29724 0.29886 0.30861 0.32350 0.32457 0.32556 0.32631 0.32722 0.32779 0.32921 0.32961 0.32975 0.33049 0.33063 0.33104 0.33467 0.33615 0.35793 0.45156 0.48468 0.48740 0.84866 0.96633 RFO step: Lambda=-7.99587106D-10. 1 2 0.00059919 0.00000062 0.00000061 0.00000001 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 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 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 2.84937 2.64227 2.64738 1.88039 2.35855 2.36640 2.93199 2.92178 2.91236 2.92188 2.09205 2.08638 2.93016 2.08523 2.09402 2.92264 2.09060 2.09420 2.92257 2.08751 2.09158 2.09118 2.09801 2.85542 2.08778 2.08337 2.07781 2.05595 1.89692 1.80553 1.90755 1.92152 1.94806 1.91379 1.96118 1.95250 1.86214 1.90712 1.91126 1.95008 1.87715 1.97425 1.91308 1.85496 1.92547 1.90813 1.88470 1.93647 1.90048 1.92450 1.92775 1.91032 1.86296 1.95456 1.90307 1.89302 1.91619 1.92406 1.87084 1.93748 1.92250 1.90377 1.91844 1.91430 1.86592 2.13163 1.94589 2.20087 2.14924 1.92681 2.20687 1.90819 1.93228 1.91545 1.87523 1.90636 1.92570 2.88525 -1.32074 0.84131 -0.00994 -3.12829 0.10280 -3.13789 2.97481 0.88500 -1.13959 0.92579 -1.16402 3.09458 -1.25901 2.93436 0.90977 -2.86900 1.25749 -0.77510 -0.88255 -3.03925 1.21135 1.27568 -0.88102 -2.91360 0.72660 -2.51887 -1.24877 1.78896 2.85719 -0.38827 -0.98668 -3.11191 1.13276 1.07405 -1.05118 -3.08969 -3.13125 1.02669 -1.01182 0.90009 -1.22410 3.02731 3.04996 0.92577 -1.10601 -1.16311 2.99587 0.96410 0.99272 3.12173 -1.11857 3.10193 -1.05224 0.99064 -1.13502 0.99399 3.03687 -0.94749 -3.07886 1.15759 1.16915 -0.96222 -3.00895 -3.05682 1.09499 -0.95174 1.22606 -0.83658 -2.96651 -1.89134 2.32920 0.19927 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00198 -0.00190 -0.00184 -0.00200 -0.00192 -0.00186 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 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 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00003 0.00002 0.00003 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0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00006 -0.00005 0.00000 -0.00009 0.00013 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00008 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00223 -0.00214 -0.00203 -0.00228 -0.00218 -0.00208 2.84938 2.64226 2.64737 1.88039 2.35855 2.36640 2.93199 2.92177 2.91235 2.92188 2.09204 2.08638 2.93016 2.08524 2.09401 2.92264 2.09060 2.09420 2.92257 2.08751 2.09158 2.09118 2.09801 2.85542 2.08777 2.08340 2.07779 2.05595 1.89692 1.80552 1.90755 1.92152 1.94806 1.91379 1.96119 1.95250 1.86215 1.90712 1.91127 1.95008 1.87715 1.97425 1.91309 1.85495 1.92546 1.90813 1.88470 1.93647 1.90048 1.92450 1.92775 1.91032 1.86295 1.95456 1.90306 1.89302 1.91619 1.92406 1.87083 1.93748 1.92250 1.90377 1.91844 1.91430 1.86592 2.13164 1.94588 2.20087 2.14925 1.92678 2.20690 1.90825 1.93224 1.91545 1.87514 1.90650 1.92565 2.88522 -1.32078 0.84128 -0.00997 -3.12837 0.10281 -3.13789 2.97483 0.88501 -1.13958 0.92581 -1.16400 3.09459 -1.25900 2.93437 0.90978 -2.86901 1.25748 -0.77511 -0.88257 -3.03926 1.21133 1.27567 -0.88102 -2.91361 0.72663 -2.51884 -1.24873 1.78898 2.85723 -0.38825 -0.98669 -3.11193 1.13275 1.07405 -1.05119 -3.08970 -3.13126 1.02669 -1.01182 0.90009 -1.22411 3.02731 3.04996 0.92576 -1.10600 -1.16311 2.99587 0.96410 0.99272 3.12173 -1.11858 3.10193 -1.05225 0.99063 -1.13502 0.99398 3.03686 -0.94748 -3.07885 1.15760 1.16916 -0.96221 -3.00894 -3.05682 1.09500 -0.95173 1.22383 -0.83871 -2.96855 -1.89362 2.32702 0.19719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.003677 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.210063e-09 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 13 5 12 11 24 11 12 6 7 11 8 14 15 9 16 17 10 18 19 10 20 21 22 23 13 25 26 27 1.5078 1.3982 1.4009 0.9951 1.2481 1.2522 1.5515 1.5461 1.5412 1.5462 1.1071 1.1041 1.5506 1.1035 1.1081 1.5466 1.1063 1.1082 1.5466 1.1047 1.1068 1.1066 1.1102 1.511 1.1048 1.1025 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 1 1 1 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 10 10 20 8 8 8 9 9 22 2 2 3 1 1 4 12 12 12 25 25 26 1 2 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 12 12 12 13 13 13 13 13 13 12 24 6 7 11 7 11 11 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 3 5 5 4 13 13 25 26 27 26 27 27 117.797 108.6853 103.4491 109.2947 110.0948 111.6156 109.6519 112.3674 111.8702 106.693 109.2701 109.5073 111.7314 107.5526 113.1164 109.6117 106.2811 110.3211 109.3277 107.9853 110.9514 108.8894 110.2659 110.4518 109.4534 106.7396 111.9881 109.0376 108.4618 109.7896 110.2405 107.191 111.0094 110.1509 109.0781 109.9185 109.6813 106.9095 122.1337 111.4912 126.1005 123.1426 110.398 126.4442 109.3314 110.7118 109.7472 107.4427 109.2265 110.3345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 24 24 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 6 6 7 7 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 1 1 1 4 4 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 5 5 5 12 12 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 6 7 11 4 13 3 5 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 10 18 19 10 18 19 10 18 19 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 25 26 27 25 26 165.3127 -75.6731 48.2035 -0.5695 -179.2379 5.8897 -179.7879 170.444 50.7066 -65.2938 53.044 -66.6934 177.3062 -72.1361 168.1265 52.1261 -164.3815 72.0487 -44.4098 -50.5666 -174.1364 69.4051 73.0912 -50.4786 -166.9371 41.6309 -144.3205 -71.549 102.4996 163.7052 -22.2462 -56.5324 -178.2995 64.9025 61.5388 -60.2283 -177.0264 -179.4076 58.8253 -57.9727 51.5715 -70.136 173.4519 174.7501 53.0425 -63.3695 -66.6415 171.6509 55.2389 56.8789 178.8621 -64.0894 177.7277 -60.2891 56.7594 -65.0316 56.9516 174.0 -54.2873 -176.4059 66.3249 66.9876 -55.131 -172.4002 -175.143 62.7384 -54.5308 70.2482 -47.9324 -169.9687 -108.3658 133.4536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:13,10,8,9,6,7,12,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.1,12.1/rA:27OOO1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s1s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.529050 0.000000 3.607680 2.234331 0.000000 2.274277 3.123047 3.972563 0.000000 1.456520 2.400059 2.487182 2.818718 0.000000 2.326750 3.258192 3.246079 4.261787 1.538998 0.000000 2.462338 3.612511 3.032823 2.869196 1.531833 2.571036 0.000000 3.716761 4.183446 3.305658 5.315131 2.531756 1.532012 2.975631 0.000000 3.800837 4.461378 3.101646 4.299992 2.526490 2.972263 1.532364 2.526907 0.000000 4.189782 4.993161 3.771714 5.336920 2.945816 2.532358 2.534996 1.534686 1.533996 0.000000 2.442179 1.373410 1.206561 3.121097 1.540705 2.516588 2.534712 3.121520 3.136715 3.732355 0.000000 1.384555 2.886577 4.163368 1.205686 2.485895 3.669601 3.002059 4.961449 4.498372 5.222561 3.075700 0.000000 2.321561 3.806337 5.473955 2.439632 3.720692 4.578600 4.369098 6.024628 5.869309 6.420910 4.324769 1.487896 0.000000 2.446588 4.074266 4.278487 4.502526 2.161248 1.110237 2.882728 2.184650 3.422354 2.841268 3.457682 3.765339 4.452217 0.000000 2.607548 3.022025 3.462254 4.680956 2.185385 1.107283 3.520695 2.190462 3.971144 3.501275 2.686869 3.944427 4.634527 1.763723 0.000000 2.825078 3.643364 3.111136 2.278189 2.184816 3.527415 1.112391 3.974252 2.185447 3.501677 2.715495 2.850462 4.296209 3.892215 4.351290 0.000000 2.588799 4.383960 4.107435 3.100895 2.159739 2.890770 1.108318 3.433165 2.182798 2.848366 3.473019 3.067299 4.222037 2.762639 3.889726 1.768237 0.000000 4.486804 5.030269 4.294771 6.286797 3.488440 2.170085 3.983417 1.106169 3.489475 2.180209 4.105796 5.809766 6.724670 2.492929 2.530029 5.026649 4.269601 0.000000 4.140480 3.911437 2.681298 5.531389 2.840827 2.176211 3.390581 1.110247 2.805918 2.174240 2.839447 5.297229 6.436635 3.099523 2.504324 4.202980 4.109312 1.771336 0.000000 4.214173 4.211754 2.407667 4.515675 2.831163 3.386284 2.171752 2.806437 1.112640 2.177665 2.849956 4.842534 6.280181 4.100454 4.201893 2.486767 3.094464 3.813113 2.627461 0.000000 4.607300 5.423684 4.023094 4.773347 3.482467 3.980743 2.170651 3.490009 1.105752 2.180472 4.124579 5.123444 6.486240 4.258824 5.022892 2.523235 2.489604 4.335400 3.810862 1.772786 0.000000 5.263068 5.813933 4.292697 6.312836 3.957197 3.489527 3.491479 2.174980 2.174458 1.106606 4.511041 6.277919 7.509620 3.842898 4.340978 4.337461 3.848212 2.513118 2.488686 2.494260 2.512458 0.000000 4.327080 5.624726 4.700935 5.568828 3.353739 2.822605 2.826352 2.178437 2.178095 1.106567 4.459492 5.351655 6.412357 2.681892 3.840855 3.846640 2.692162 2.501958 3.091970 3.095594 2.504266 1.768493 0.000000 3.515947 0.996257 2.357311 3.785612 3.295854 4.098996 4.391096 4.834909 5.082358 5.663325 1.979992 3.723361 4.578507 4.991654 3.783613 4.302614 5.251572 5.665019 4.362340 4.638402 6.023720 6.375697 6.400007 0.000000 3.000185 3.745326 5.675862 2.874723 4.314205 5.198451 5.113460 6.643355 6.578322 7.172078 4.571075 2.137185 1.103048 5.225329 5.075174 4.942180 5.135576 7.354312 6.911480 6.840328 7.254322 8.235213 7.279079 4.335160 0.000000 2.360697 4.098032 5.791320 3.306670 3.811100 4.298493 4.631114 5.810336 6.055608 6.345092 4.590821 2.164792 1.102227 4.000328 4.237722 4.811041 4.383520 6.354362 6.322295 6.552452 6.737597 7.443337 6.240014 4.937437 1.774624 0.000000 3.144817 4.790546 6.300564 2.767348 4.480970 5.388042 4.829938 6.785634 6.358571 6.992726 5.195904 2.144202 1.100816 5.135461 5.573608 4.646799 4.501807 7.493141 7.273273 6.855205 6.822204 8.083383 6.872041 5.542182 1.775760 1.785947 0.000000 1.2957449 0.6060645 0.5527723 -10.02749 -9.98392 -9.90440 -9.90250 -9.89464 -9.89220 -9.88741 -9.88451 -1.04494 -1.02413 -0.95516 -0.94667 -0.77225 -0.70910 -0.68073 -0.67054 -0.61214 -0.57188 -0.55555 -0.51844 -0.50237 -0.45005 -0.43725 -0.42904 -0.42542 -0.41429 -0.40618 -0.39753 -0.37877 -0.37068 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41.56574 41.59522 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80944 -18.79498 -18.77204 -18.75808 -10.04024 -10.02749 -9.98392 -9.90440 -9.90250 -9.89464 -9.89220 -9.88741 -9.88451 -1.04494 -1.02413 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 1.13234 0.85926 0.94287 0.91796 0.99317 1.24249 1.20995 0.15178 0.45160 0.38770 1.13230 0.85943 0.94953 0.87924 1.16461 1.06688 1.23580 0.37547 0.28483 0.46890 1.13244 0.85920 0.97362 0.83037 1.15216 1.21655 1.04519 0.33474 0.36489 0.28756 1.13243 0.85923 0.97147 0.83953 1.30191 1.03528 1.08206 0.42543 0.36851 0.19748 1.17445 0.81383 0.74888 0.48944 0.75210 0.87630 0.89849 -0.06210 0.00117 -0.02792 1.17427 0.81411 0.72396 0.65365 0.87205 0.93796 0.86131 0.07855 0.25467 0.13654 1.17424 0.81419 0.72039 0.65965 0.90095 0.87285 0.90914 0.09726 0.15452 0.19734 1.17426 0.81427 0.72076 0.62830 0.86293 0.90116 0.90675 0.10160 0.15147 0.14598 1.17425 0.81423 0.71926 0.64446 0.84731 0.93659 0.88840 0.06132 0.21481 0.12708 1.17428 0.81427 0.72292 0.62356 0.90480 0.88704 0.87296 0.15758 0.14735 0.08718 1.17460 0.81383 0.80983 0.22949 0.78405 0.88917 0.78873 0.10049 0.13098 0.15465 1.17459 0.81397 0.81573 0.18541 0.85582 0.73113 0.88321 0.04558 0.12678 0.05258 1.17414 0.81432 0.72664 0.71556 0.90470 0.93639 0.91953 0.17928 0.21859 0.19910 0.50886 0.26006 0.51245 0.25324 0.50588 0.22139 0.51096 0.27449 0.51510 0.27934 0.51178 0.26102 0.50770 0.24264 0.51497 0.28381 0.51533 0.27646 0.51475 0.29617 0.46951 0.15027 0.50266 0.24803 0.50536 0.23301 0.50474 0.25567 0.2599 -0.1274 -2.3982 2.4156 -73.0548 -71.5462 -81.3172 4.2788 -2.1476 0.3102 2.2512 3.7599 -6.0111 4.2788 -2.1476 0.3102 37.9955 25.1256 -2.6163 24.2449 -0.4647 -17.2564 0.5691 -1.2987 0.7814 12.8067 -1790.2838 -537.9058 -502.1427 -6.3125 -13.4379 48.8362 -9.4575 37.0135 -20.8319 -402.5411 -411.4639 -197.3224 7.5957 27.9152 12.9802 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 0 172.09389999999996 AuxInfo=1/0/N:13,10,8,9,6,7,12,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.1,12.1/rA:27OOO1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s1s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749999 0.000000 3.626520 2.319562 0.000000 2.331891 3.006825 3.320042 0.000000 1.507822 2.433050 2.489887 2.800617 0.000000 2.401880 3.043895 3.408869 4.262512 1.551541 0.000000 2.490928 3.782282 2.932558 3.188275 1.546138 2.562270 0.000000 3.808032 3.917109 3.522084 5.325500 2.566176 1.546193 2.986516 0.000000 3.873904 4.557405 3.131708 4.549562 2.584039 2.989089 1.550572 2.549291 0.000000 4.281428 4.900480 3.910429 5.554947 3.005476 2.548102 2.567459 1.546593 1.546559 0.000000 2.499092 1.400932 1.248090 2.709492 1.541152 2.527992 2.565004 3.144527 3.224551 3.793498 0.000000 1.398230 3.012527 3.866609 1.252245 2.488961 3.711057 3.146279 5.017545 4.636875 5.371998 2.910518 0.000000 2.389771 4.119889 5.337491 2.469689 3.803856 4.748199 4.460737 6.194406 5.988479 6.602881 4.320519 1.511024 0.000000 2.496961 3.928584 4.379185 4.654871 2.149334 1.107063 2.816681 2.181625 3.361642 2.798917 3.456153 3.887284 4.681686 0.000000 2.663943 2.673453 3.694322 4.514575 2.181030 1.104065 3.510376 2.207668 4.000892 3.520016 2.694578 3.892828 4.774409 1.783753 0.000000 2.832813 3.954078 2.884853 2.642070 2.180240 3.512046 1.103458 3.971476 2.193235 3.520949 2.736992 2.972470 4.326582 3.826043 4.336514 0.000000 2.557367 4.524740 4.009079 3.632668 2.139879 2.833637 1.108105 3.414963 2.183922 2.862297 3.476434 3.299087 4.340535 2.636695 3.821359 1.789028 0.000000 4.566517 4.674840 4.537899 6.297561 3.513355 2.173053 3.995432 1.106296 3.512531 2.193524 4.114380 5.865340 6.911268 2.504201 2.527184 5.025377 4.250933 0.000000 4.226956 3.592303 2.949299 5.375698 2.859067 2.192226 3.386469 1.108202 2.829182 2.182128 2.852466 5.271617 6.554624 3.102450 2.543993 4.182861 4.082333 1.777142 0.000000 4.316460 4.344448 2.479738 4.597716 2.905736 3.437319 2.177609 2.849109 1.104661 2.183794 2.979651 4.921154 6.377496 4.076640 4.282792 2.474841 3.087428 3.856225 2.681927 0.000000 4.633932 5.575823 4.030357 5.136648 3.518671 3.973056 2.171694 3.510104 1.106814 2.191183 4.217443 5.278202 6.564075 4.152092 5.029181 2.533179 2.467139 4.356320 3.849555 1.779900 0.000000 5.355665 5.686626 4.453689 6.494909 4.013905 3.509658 3.522236 2.189909 2.186899 1.106604 4.572086 6.410283 7.682155 3.811813 4.368968 4.354810 3.869695 2.538228 2.502564 2.491011 2.547724 0.000000 4.396874 5.541435 4.812048 5.921833 3.404238 2.815148 2.864972 2.178760 2.186543 1.110218 4.509383 5.559387 6.622544 2.610326 3.824937 3.878402 2.714824 2.500958 3.092790 3.097066 2.493375 1.780967 0.000000 3.692628 0.995060 2.388516 3.485267 3.296432 3.912023 4.503934 4.565751 5.133302 5.541593 1.961111 3.748512 4.826262 4.862649 3.510971 4.542971 5.348627 5.312760 4.029644 4.723364 6.137323 6.212773 6.292906 0.000000 2.733104 3.965846 5.609616 3.103403 4.141273 4.853016 5.095605 6.357521 6.557134 7.001156 4.504887 2.146867 1.104808 4.836415 4.626099 5.089245 5.047633 6.971555 6.667085 6.894619 7.253458 8.071785 7.056411 4.633016 0.000000 2.583373 4.841681 5.942322 3.240699 4.044362 4.803453 4.526784 6.256519 6.045352 6.550366 4.893006 2.162628 1.102472 4.482469 4.937624 4.526561 4.136541 6.890603 6.788378 6.608331 6.525173 7.652229 6.385037 5.651868 1.779397 0.000000 3.328030 4.774722 5.835961 2.634394 4.620305 5.721075 5.107281 7.110237 6.643208 7.425787 4.960860 2.148220 1.099530 5.704790 5.779121 4.753376 5.028027 7.891471 7.403588 6.960446 7.133577 8.483732 7.481331 5.338539 1.797115 1.807454 0.000000 1.2948386 0.5875682 0.5428548 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5408 LenP2D= 18673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.84D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.087043049646 -651.206755858147 -0.119712808501 -651.287818261612 -0.081062403465 -650.650374581983 0.637443679629 -651.399474405319 -0.749099823336 -651.445725682243 -0.046251276924 -651.456791649488 -0.011065967245 -651.456973880087 -0.000182230598 -651.456981338774 -0.000007458688 -651.456984342080 -0.000003003306 -651.456905016205 0.000079325875 -651.456905260258 -0.000000244053 -651.456905226849 0.000000033410 -651.456905314923 -0.000000088074 -651.456905326986 -0.000000012063 -651.456905327234 -0.000000000248 -651.456905327268 -0.000000000034 -651.456905327293 -0.000000000025 -651.456905327 18 6.490810778921e+02 -3.301194516083e+03 1.112415115992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02242356e-01 -5.01179175e-02 -9.43537550e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003168969 -0.002472670 -0.022375524 0.025748925 0.009617039 -0.012664638 -0.050947274 0.020337522 0.044640476 0.010945497 -0.000735497 0.069218767 0.002988606 0.002804797 0.002948557 -0.006467177 0.001116941 -0.006838313 -0.000219191 -0.006126842 0.014303372 -0.007479508 0.005750030 -0.004573280 -0.006642016 0.000561120 0.009027484 -0.008224509 -0.000976098 0.002183465 0.034196684 -0.019160893 -0.032069333 -0.007738746 0.001618277 -0.053816922 0.017379449 -0.004411286 -0.011331041 0.000257218 -0.000313526 0.004727502 0.001359989 0.000329297 0.002525228 -0.004211034 0.001234725 -0.005994644 -0.001345695 0.001153167 -0.003375958 0.000242542 -0.000129775 -0.000913537 -0.000089989 -0.001811372 0.000127038 0.000320181 -0.003520586 -0.003179681 0.000705353 -0.001586039 -0.000115250 -0.000462299 0.000467859 0.000119911 0.001575477 -0.001690549 -0.001538804 -0.004720413 -0.003096978 0.000847910 0.000768954 0.001162413 0.002339608 -0.002670960 0.000629919 0.002970120 0.001560970 -0.000750997 0.002807487 0.069218767 0.014986620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.472937839280 -651.472947196395 -0.000009357115 -651.472947063817 0.000000132577 -651.472947211335 -0.000000147518 -651.472947212123 -0.000000000788 -651.472947212518 -0.000000000395 -651.472947212558 -0.000000000040 -651.472947212544 0.000000000014 -651.472947213 8 6.484223589724e+02 -3.281717212645e+03 1.103091116947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811853 -18.808185 -18.769608 -18.764626 -10.041393 -10.033998 -9.987374 -9.910445 -9.906301 -9.899487 -9.898082 -9.892596 -9.889301 -1.024153 -1.006538 -0.939942 -0.934052 -0.768173 -0.705708 -0.678361 -0.672259 -0.607057 -0.565343 -0.557192 -0.511060 -0.501691 -0.448591 -0.435697 -0.422524 -0.418052 -0.414352 -0.401006 -0.397831 -0.379914 -0.374085 -0.362430 -0.357029 -0.349884 -0.339696 -0.332100 -0.326556 -0.312750 -0.304742 -0.286987 -0.282147 -0.278403 -0.272437 -0.256318 -0.231250 -0.229507 -0.060703 -0.047511 0.033183 0.052128 0.093293 0.099778 0.107696 0.112195 0.117120 0.124984 0.130474 0.136738 0.144279 0.156374 0.164844 0.165153 0.172473 0.174620 0.181265 0.185636 0.191120 0.199381 0.208758 0.218378 0.225749 0.232028 0.242561 0.250604 0.255671 0.262680 0.279658 0.293405 0.299003 0.307977 0.321299 0.336966 0.347124 0.358468 0.366728 0.375835 0.384363 0.411349 0.422796 0.437869 0.456431 0.460649 0.469258 0.480056 0.488546 0.506983 0.524777 0.540047 0.551564 0.584749 0.594587 0.615870 0.647143 0.677210 0.695706 0.713729 0.735131 0.774180 0.796111 0.832496 0.850112 0.857518 0.870454 0.897440 0.909427 0.920112 0.926870 0.958885 0.997283 1.004477 1.040393 1.051253 1.072767 1.090464 1.102650 1.120249 1.125347 1.138056 1.167494 1.187198 1.193231 1.235926 1.250417 1.294128 1.323021 1.393145 1.457016 1.624660 1.690591 1.763389 1.827038 22.357545 22.419780 22.500801 22.596479 22.606788 22.614579 22.647604 22.669106 22.688190 41.469342 41.529635 41.558050 41.575239 29.115783 29.114842 29.116469 29.116728 15.956769 15.957701 15.959440 15.954694 15.956389 15.956673 15.958130 15.958475 15.957852 2.444148 2.542259 2.852897 2.801235 1.458486 1.504813 1.405580 1.557686 1.688889 1.642758 1.497870 1.741196 1.362193 1.377643 1.490235 1.631109 1.470942 2.065430 1.579398 1.232701 1.340458 1.259265 1.478054 1.895841 1.323389 1.206940 1.762738 1.556461 2.160484 1.145877 1.469464 1.763335 1.575817 1.987429 2.018735 2.410412 2.429066 2.339620 2.298091 1.657986 2.075954 1.391878 1.283955 1.103347 1.380445 1.201781 1.558717 1.355242 1.312530 1.087500 1.281336 1.387882 1.868644 1.379964 1.583829 1.463562 1.507795 1.855252 1.269444 1.392343 1.677156 1.199546 1.413455 1.613529 1.356663 1.705303 1.382490 1.400668 1.279015 1.778069 1.594435 1.432602 1.584438 1.583539 2.177036 1.420147 2.040592 2.440876 2.004531 2.857120 2.167782 2.491150 2.398783 2.581155 2.412564 2.653562 2.350247 2.423516 2.053090 2.137962 1.955881 2.332067 2.520616 2.591838 2.333946 2.217503 2.097911 2.129514 2.461438 2.851649 2.849278 2.779562 2.968987 2.921135 2.925616 2.890974 2.826891 2.638967 3.028353 3.017036 2.909260 2.924117 2.767963 2.908540 2.693301 2.763633 2.692894 2.765027 2.722606 2.872773 2.809563 2.823508 2.765007 2.793962 3.017133 2.792170 2.934075 2.946662 4.897916 5.163024 5.251472 5.421510 57.407264 57.408090 57.413109 57.405190 57.404743 57.398757 57.376186 57.377071 57.386956 105.853307 105.842499 105.840486 105.842741 6.484223589724D+02 PT3022.300S Fri Dec 1 10:45:26 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.289114 -0.416989 -0.196732 -0.213326 0.335361 -0.507074 -0.500522 -0.407476 -0.427697 -0.391931 0.124188 0.315207 -0.788250 0.231088 0.234307 0.272730 0.214546 0.205557 0.227203 0.249658 0.201223 0.208211 0.189072 0.380223 0.249307 0.261635 0.239596 0.00000 -10.03400 -9.98737 -9.91045 -9.90630 -9.89949 -9.89808 -9.89260 -9.88930 -1.02415 -1.00654 -0.93994 -0.93405 -0.76817 -0.70571 -0.67836 -0.67226 -0.60706 -0.56534 -0.55719 -0.51106 -0.50169 -0.44859 -0.43570 -0.42252 -0.41805 -0.41435 -0.40101 -0.39783 -0.37991 -0.37409 -0.36243 -0.35703 -0.34988 -0.33970 -0.33210 -0.32656 -0.31275 -0.30474 -0.28699 -0.28215 -0.27840 -0.27244 -0.25632 -0.23125 -0.22951 -0.06070 -0.04751 0.03318 0.05213 0.09329 0.09978 0.10770 0.11219 0.11712 0.12498 0.13047 0.13674 0.14428 0.15637 0.16484 0.16515 0.17247 0.17462 0.18126 0.18564 0.19112 0.19938 0.20876 0.21838 0.22575 0.23203 0.24256 0.25060 0.25567 0.26268 0.27966 0.29340 0.29900 0.30798 0.32130 0.33697 0.34712 0.35847 0.36673 0.37584 0.38436 0.41135 0.42280 0.43787 0.45643 0.46065 0.46926 0.48006 0.48855 0.50698 0.52478 0.54005 0.55156 0.58475 0.59459 0.61587 0.64714 0.67721 0.69571 0.71373 0.73513 0.77418 0.79611 0.83250 0.85011 0.85752 0.87045 0.89744 0.90943 0.92011 0.92687 0.95888 0.99728 1.00448 1.04039 1.05125 1.07277 1.09046 1.10265 1.12025 1.12535 1.13806 1.16749 1.18720 1.19323 1.23593 1.25042 1.29413 1.32302 1.39314 1.45702 1.62466 1.69059 1.76339 1.82704 22.35754 22.41978 22.50080 22.59648 22.60679 22.61458 22.64760 22.66911 22.68819 41.46934 41.52964 41.55805 41.57524 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 1.13243 0.85920 0.94871 0.93063 0.97525 1.24224 1.19048 0.15564 0.45837 0.38383 1.13236 0.85936 0.95256 0.89451 1.21425 1.03269 1.19911 0.44724 0.25257 0.43321 1.13253 0.85913 0.97712 0.85344 1.07029 1.26273 1.04379 0.35630 0.41528 0.24296 1.13254 0.85914 0.97532 0.86796 1.29890 1.02765 1.04953 0.43776 0.36789 0.22688 1.17453 0.81380 0.74780 0.51556 0.73797 0.87217 0.88458 -0.04431 0.00797 -0.01736 1.17428 0.81414 0.72339 0.66285 0.86328 0.94189 0.86082 0.07988 0.24056 0.13746 1.17427 0.81418 0.72190 0.65722 0.89123 0.86656 0.91254 0.10721 0.14723 0.17286 1.17428 0.81427 0.72153 0.63381 0.85777 0.89405 0.90825 0.09772 0.14314 0.15458 1.17428 0.81424 0.72084 0.64263 0.83692 0.93591 0.88891 0.06098 0.20830 0.13717 1.17430 0.81428 0.72255 0.63059 0.89996 0.88009 0.87400 0.15344 0.13581 0.10197 1.17469 0.81384 0.80757 0.26304 0.73867 0.85917 0.81838 0.15348 0.12429 0.11126 1.17468 0.81400 0.81623 0.22197 0.84573 0.73188 0.84736 0.04109 0.12859 0.06192 1.17416 0.81432 0.72599 0.72331 0.88907 0.93272 0.92611 0.16769 0.20977 0.20226 0.51053 0.26778 0.51206 0.24244 0.51087 0.23694 0.51118 0.28015 0.51443 0.28001 0.51334 0.26670 0.51074 0.23529 0.51438 0.28753 0.51475 0.27610 0.51333 0.30114 0.47204 0.14628 0.50177 0.24396 0.50395 0.24967 0.50504 0.24960 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.276782 -0.417870 -0.213579 -0.243555 0.307303 -0.498562 -0.465204 -0.399401 -0.420184 -0.386983 0.135634 0.316546 -0.765382 0.221696 0.245500 0.252198 0.208671 0.205564 0.219958 0.253971 0.198093 0.209149 0.185528 0.381684 0.254270 0.246375 0.245362 0.00000 -7.95480469e-02 -2.67481746e-01 -1.09793799e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2022 -0.6799 -2.7907 2.8794 -71.1892 -70.1655 -83.9444 0.7810 -2.8741 -1.2979 3.9105 4.9342 -8.8447 0.7810 -2.8741 -1.2979 31.8072 26.3244 -7.8784 17.0345 -6.0060 -17.5321 -0.4651 -7.4649 2.2505 6.8704 -1840.0079 -508.2172 -531.7099 -45.1046 -16.9401 20.9048 -5.0254 36.8185 -36.3726 -413.0275 -416.0199 -198.6761 -3.4202 21.1851 1.3153 0 -651.4729472 4.27E-9 1.127E-5 2.9073885,3.6684323,-6.5758209,0.5806735,-2.1368287,-0.9649615 C01 [X(C9H14O4)] -0.079548 -0.2674817 -1.097938 @ 0.000010207 -0.000001252 0.000000138 0.000008230 -0.000008332 0.000024959 0.000005260 -0.000013890 0.000022184 0.000001562 -0.000020602 0.000002554 -0.000002348 0.000004781 0.000006552 -0.000002107 0.000014436 0.000001945 -0.000004676 -0.000006682 -0.000011768 0.000005843 0.000016507 0.000004788 -0.000001727 -0.000002898 -0.000008752 -0.000002905 0.000011865 -0.000005271 0.000012705 -0.000005829 0.000003418 -0.000008428 -0.000018873 -0.000009142 -0.000001488 -0.000009015 0.000002734 -0.000002557 0.000020667 -0.000004610 0.000005782 0.000018876 0.000010780 -0.000004581 -0.000017734 -0.000008524 -0.000008420 -0.000000599 -0.000016787 0.000002002 0.000029495 0.000007482 0.000006088 0.000013887 0.000014290 0.000000848 -0.000008899 0.000001384 -0.000008178 -0.000006492 -0.000014394 -0.000002226 0.000013853 -0.000002921 -0.000008016 0.000017854 -0.000013005 0.000014677 -0.000011840 0.000027083 -0.000001916 -0.000006213 -0.000005058 -0.000006833 -0.000003910 -0.000020300 -0.000006797 -0.000019161 -0.000009759 172.09389999999996 AuxInfo=1/0/N:13,10,8,9,6,7,12,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.1,12.1/rA:27OOO1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s1s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000221883 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,10,8,9,6,7,12,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.1,12.1/rA:27OOO1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s1s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26867.inp" -scrdir="/scratch/" chk=000221883-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221883 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000368 0.000089 0.098272 0.022542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.822559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.7308119587 158 368 158 50 50 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 27 27 27 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 0 172.09389999999996 AuxInfo=1/0/N:13,10,8,9,6,7,12,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.1,12.1/rA:27OOO1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s1s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750000 0.000000 3.626520 2.319562 0.000000 2.331891 3.006826 3.320043 0.000000 1.507822 2.433050 2.489887 2.800616 0.000000 2.401880 3.043895 3.408869 4.262512 1.551542 0.000000 2.490927 3.782283 2.932559 3.188274 1.546139 2.562270 0.000000 3.808031 3.917108 3.522083 5.325499 2.566176 1.546192 2.986516 0.000000 3.873904 4.557405 3.131709 4.549562 2.584039 2.989090 1.550572 2.549291 0.000000 4.281428 4.900479 3.910429 5.554947 3.005476 2.548102 2.567459 1.546593 1.546559 0.000000 2.499091 1.400932 1.248090 2.709492 1.541152 2.527992 2.565005 3.144527 3.224552 3.793498 0.000000 1.398230 3.012528 3.866610 1.252245 2.488961 3.711057 3.146279 5.017544 4.636875 5.371998 2.910518 0.000000 2.389771 4.119889 5.337491 2.469689 3.803855 4.748199 4.460737 6.194405 5.988478 6.602881 4.320518 1.511024 0.000000 2.496961 3.928585 4.379186 4.654871 2.149335 1.107063 2.816681 2.181625 3.361642 2.798917 3.456154 3.887284 4.681686 0.000000 2.663942 2.673453 3.694322 4.514575 2.181030 1.104065 3.510377 2.207668 4.000892 3.520016 2.694578 3.892827 4.774409 1.783753 0.000000 2.832813 3.954079 2.884854 2.642070 2.180240 3.512047 1.103459 3.971476 2.193236 3.520950 2.736993 2.972470 4.326581 3.826044 4.336515 0.000000 2.557367 4.524740 4.009079 3.632667 2.139879 2.833637 1.108105 3.414962 2.183922 2.862296 3.476434 3.299087 4.340535 2.636694 3.821359 1.789029 0.000000 4.566516 4.674839 4.537899 6.297561 3.513355 2.173052 3.995433 1.106297 3.512531 2.193524 4.114380 5.865340 6.911267 2.504200 2.527183 5.025377 4.250932 0.000000 4.226955 3.592302 2.949298 5.375698 2.859067 2.192226 3.386469 1.108201 2.829182 2.182128 2.852466 5.271617 6.554623 3.102450 2.543993 4.182861 4.082333 1.777142 0.000000 4.316459 4.344447 2.479737 4.597715 2.905736 3.437319 2.177609 2.849109 1.104662 2.183794 2.979651 4.921154 6.377495 4.076640 4.282791 2.474841 3.087427 3.856225 2.681927 0.000000 4.633932 5.575823 4.030358 5.136648 3.518671 3.973056 2.171694 3.510104 1.106814 2.191183 4.217444 5.278202 6.564074 4.152091 5.029182 2.533179 2.467139 4.356320 3.849555 1.779900 0.000000 5.355664 5.686626 4.453688 6.494908 4.013905 3.509657 3.522236 2.189909 2.186899 1.106604 4.572085 6.410282 7.682155 3.811813 4.368967 4.354810 3.869694 2.538229 2.502564 2.491011 2.547724 0.000000 4.396874 5.541435 4.812048 5.921833 3.404239 2.815149 2.864972 2.178760 2.186543 1.110218 4.509383 5.559387 6.622544 2.610327 3.824937 3.878403 2.714824 2.500958 3.092791 3.097067 2.493375 1.780967 0.000000 3.692627 0.995060 2.388515 3.485267 3.296431 3.912023 4.503934 4.565751 5.133303 5.541593 1.961111 3.748511 4.826261 4.862649 3.510971 4.542971 5.348626 5.312760 4.029644 4.723363 6.137323 6.212773 6.292906 0.000000 2.733104 3.965846 5.609616 3.103403 4.141273 4.853016 5.095605 6.357520 6.557134 7.001156 4.504887 2.146867 1.104808 4.836415 4.626099 5.089245 5.047633 6.971555 6.667085 6.894619 7.253458 8.071785 7.056412 4.633016 0.000000 2.583373 4.841682 5.942322 3.240699 4.044362 4.803453 4.526784 6.256518 6.045352 6.550365 4.893006 2.162628 1.102473 4.482469 4.937623 4.526561 4.136541 6.890602 6.788377 6.608331 6.525172 7.652229 6.385037 5.651867 1.779397 0.000000 3.328030 4.774723 5.835961 2.634394 4.620305 5.721075 5.107280 7.110237 6.643208 7.425786 4.960860 2.148220 1.099530 5.704790 5.779121 4.753375 5.028027 7.891471 7.403588 6.960446 7.133577 8.483732 7.481331 5.338539 1.797115 1.807455 0.000000 C9H14O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,10,8,9,6,7,12,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.1,12.1/rA:27OOO1O1CCCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s1s4;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2948385 0.5875683 0.5428549 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= 5671 NPrTT= 28756 LenC2= 5408 LenP2D= 18673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.84D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.099503823549 -651.208092114221 -0.108588290672 -651.247955462912 -0.039863348690 -650.741704153049 0.506251309862 -651.439972848681 -0.698268695631 -651.470431024379 -0.030458175698 -651.472740000376 -0.002308975997 -651.472804103186 -0.000064102810 -651.472833186875 -0.000029083689 -651.472838221195 -0.000005034320 -651.472946417882 -0.000108196687 -651.472946519676 -0.000000101795 -651.472946523687 -0.000000004011 -651.472946612993 -0.000000089306 -651.472946629459 -0.000000016466 -651.472946629710 -0.000000000251 -651.472946629732 -0.000000000022 -651.472946629742 -0.000000000009 -651.472946630 18 6.484223265945e+02 -3.281717555782e+03 1.103091470599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.19D+02 2.89D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 4.07D+01 1.74D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 7.21D-02 3.50D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 2.37D-05 3.94D-04. 46 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 2.00D-09 4.56D-06. 4 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 1.59D-13 3.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.701 1.295 96.620 -3.111 -3.299 96.943 180.418 3.887 166.490 -10.873 -25.726 185.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1134.600S Fri Dec 1 10:50:15 2017 -18.81185 -18.80817 -18.76959 -18.76463 -10.04138 -10.03399 -9.98737 -9.91045 -9.90630 -9.89950 -9.89809 -9.89260 -9.88930 -1.02415 -1.00653 -0.93993 -0.93405 -0.76818 -0.70571 -0.67836 -0.67226 -0.60705 -0.56534 -0.55719 -0.51106 -0.50169 -0.44859 -0.43570 -0.42252 -0.41805 -0.41434 -0.40100 -0.39783 -0.37991 -0.37408 -0.36243 -0.35702 -0.34988 -0.33970 -0.33209 -0.32655 -0.31274 -0.30474 -0.28698 -0.28214 -0.27840 -0.27243 -0.25631 -0.23124 -0.22951 -0.06069 -0.04751 0.03319 0.05213 0.09330 0.09977 0.10770 0.11220 0.11713 0.12499 0.13048 0.13674 0.14428 0.15638 0.16485 0.16516 0.17247 0.17462 0.18127 0.18564 0.19113 0.19939 0.20877 0.21838 0.22578 0.23204 0.24257 0.25061 0.25567 0.26267 0.27967 0.29349 0.29901 0.30798 0.32130 0.33698 0.34713 0.35849 0.36669 0.37587 0.38438 0.41139 0.42280 0.43789 0.45645 0.46064 0.46927 0.48006 0.48855 0.50700 0.52476 0.54006 0.55154 0.58473 0.59458 0.61588 0.64715 0.67720 0.69571 0.71373 0.73517 0.77418 0.79611 0.83248 0.85010 0.85751 0.87045 0.89745 0.90944 0.92012 0.92686 0.95889 0.99729 1.00448 1.04037 1.05125 1.07276 1.09046 1.10265 1.12025 1.12535 1.13806 1.16750 1.18719 1.19323 1.23595 1.25041 1.29413 1.32303 1.39315 1.45704 1.62469 1.69061 1.76341 1.82707 22.35755 22.41979 22.50080 22.59648 22.60678 22.61458 22.64760 22.66910 22.68819 41.46935 41.52964 41.55807 41.57525 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.276868 -0.417921 -0.213674 -0.243604 0.307171 -0.498502 -0.465374 -0.399603 -0.419745 -0.387073 0.135852 0.316733 -0.765422 0.221695 0.245487 0.252175 0.208714 0.205612 0.220025 0.253873 0.198026 0.209143 0.185570 0.381683 0.254275 0.246381 0.245374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.276868 -0.036238 -0.213674 -0.243604 0.307171 -0.031320 -0.004485 0.026033 0.032153 0.007640 0.135852 0.316733 -0.019392 0.00000 2.82496688e-02 -6.25328452e-01 9.44265999e-01 1.24700710e+02 1.29454368e+00 9.66204489e+01 -3.11134302e+00 -3.29883302e+00 9.69432203e+01 -4.5664 -0.0009 -0.0007 0.0004 4.3009 16.4793 44.6033 63.5103 87.6449 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5915 63.4598 87.6310 106.5211 111.6156 132.7971 169.0346 235.3501 262.5729 281.9461 313.4234 317.5976 359.7767 406.3089 440.9928 487.2460 520.3840 538.2074 566.9442 572.8053 655.5534 683.4225 715.1236 787.7622 813.5156 825.6208 869.3891 911.3136 916.6526 938.7804 945.3866 994.0736 1008.0324 1038.1711 1043.3833 1055.8464 1083.6509 1102.6056 1140.6749 1163.2651 1208.4982 1230.3385 1253.0778 1264.1876 1271.8245 1311.7235 1318.8483 1338.0105 1339.2673 1344.4977 1357.5808 1381.8642 1452.4507 1454.0470 1461.8149 1463.9710 1469.3823 1476.4717 1481.0321 1643.3746 1654.3826 2965.6253 2983.9383 2992.9365 2998.7746 3000.5610 3007.3111 3035.4251 3044.6624 3063.8706 3071.7947 3079.1832 3098.0146 3142.6216 3521.5151 1.2703 5.2862 2.4762 3.3945 8.7889 5.3827 3.1510 3.5264 2.1134 4.3251 3.5549 4.8176 1.9475 4.1210 3.2330 2.3972 3.3188 2.5556 1.3448 3.2553 3.4575 4.3701 5.7138 1.4476 2.1321 3.8320 2.3812 2.3012 2.2074 1.4172 3.9551 1.9640 3.0327 2.0705 1.8336 1.9230 1.2942 1.6601 1.7100 2.1924 3.3373 2.2108 1.4389 1.3848 1.2718 1.6767 1.6462 1.3829 1.4538 1.4506 1.4663 1.2433 1.0612 1.0504 1.0840 1.0891 1.0838 1.0835 1.0948 9.5673 9.0466 1.0642 1.0623 1.0636 1.0629 1.0638 1.0372 1.0958 1.1006 1.0990 1.1013 1.1002 1.0963 1.1015 1.0642 0.0015 0.0125 0.0112 0.0227 0.0645 0.0559 0.0530 0.1151 0.0858 0.2026 0.2058 0.2863 0.1485 0.4008 0.3704 0.3353 0.5295 0.4362 0.2547 0.6293 0.8754 1.2026 1.7216 0.5293 0.8314 1.5390 1.0604 1.1260 1.0928 0.7359 2.0827 1.1435 1.8156 1.3148 1.1761 1.2631 0.8954 1.1891 1.3109 1.7480 2.8717 1.9718 1.3312 1.3039 1.2121 1.6997 1.6871 1.4587 1.5364 1.5450 1.5922 1.3988 1.3190 1.3085 1.3648 1.3752 1.3787 1.3917 1.4149 15.2235 14.5883 5.5145 5.5730 5.6135 5.6317 5.6431 5.5266 5.9487 6.0111 6.0783 6.1227 6.1459 6.1994 6.4092 7.7753 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