Gaussian 09 GINC-KIMIK2065 CBGUSER 000028237 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,13,10,9,11,7,5,3,4,12,8,6,2,1/CRV:1.3,3.3,11.3,12.3/rA:39CCCCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s2;s5;s1;s8s9;s6;s8;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18001.inp" -scrdir="/scratch/" chk=000028237.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000028237 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 2 3 5 10 4 8 16 7 17 18 6 19 20 9 21 22 7 12 23 24 25 11 13 11 26 27 28 29 30 31 32 14 15 33 34 35 36 37 38 39 1.5606 1.5494 1.5549 1.5491 1.5424 1.5226 1.1021 1.53 1.0984 1.0974 1.5378 1.0987 1.0964 1.5326 1.0973 1.0984 1.5335 1.5 1.0992 1.0961 1.098 1.5114 1.342 1.5285 1.0963 1.0965 1.0963 1.0935 1.094 1.0965 1.0974 1.4999 1.3413 1.0835 1.0853 1.095 1.0949 1.0951 1.0852 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 5 1 1 1 4 4 8 1 1 1 7 7 17 2 2 2 6 6 19 1 1 1 9 9 21 4 4 4 7 7 12 3 3 3 6 6 24 2 2 11 5 5 5 11 11 26 1 1 1 28 28 29 8 8 8 9 9 31 6 6 14 8 8 33 12 12 12 35 35 36 12 12 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 3 5 10 5 10 10 4 8 16 8 16 16 7 17 18 17 18 18 6 19 20 19 20 20 9 21 22 21 22 22 7 12 23 12 23 23 6 24 25 24 25 25 11 13 13 11 26 27 26 27 27 28 29 30 29 30 30 9 31 32 31 32 32 14 15 15 33 34 34 35 36 37 36 37 37 38 39 39 108.9462 108.9255 112.2982 108.6044 109.0938 108.905 111.8059 110.3742 107.3025 116.3099 105.2378 105.0648 113.4809 109.4444 110.2227 108.1 109.1507 106.1618 111.4489 109.3195 109.8454 108.6898 111.0551 106.3303 113.3782 110.2857 109.3885 109.1831 108.0797 106.2565 111.5614 110.8253 107.3479 110.7246 107.3424 108.8815 112.0608 108.9586 108.6189 111.5639 109.5647 105.8464 113.5371 125.5845 120.8781 112.2626 109.9237 109.2155 109.7296 109.2925 106.2322 110.5824 112.5085 112.4481 107.1001 107.2137 106.6706 111.3843 111.5931 108.6625 109.0618 109.4622 106.543 116.1626 121.9148 121.9226 122.3761 121.0528 116.5709 110.3194 110.32 112.1144 108.6083 107.6741 107.6827 121.0198 122.2387 116.7415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3 3 3 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 5 5 5 1 1 1 8 8 8 16 16 16 1 1 4 4 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 4 4 4 12 12 12 23 23 23 4 4 7 7 23 23 2 2 2 13 13 13 2 2 11 11 5 5 5 26 26 26 27 27 27 6 6 6 15 15 15 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 4 8 16 4 8 16 4 8 16 7 17 18 7 17 18 7 17 18 9 21 22 9 21 22 9 21 22 28 29 30 28 29 30 28 29 30 6 19 20 6 19 20 6 19 20 11 13 11 13 11 13 6 24 25 6 24 25 6 24 25 7 12 23 7 12 23 7 12 23 11 26 27 11 26 27 11 26 27 3 24 25 3 24 25 3 24 25 14 15 14 15 14 15 9 31 32 9 31 32 33 34 33 34 8 31 32 8 31 32 8 31 32 35 36 37 35 36 37 38 39 38 39 -55.1498 173.7155 59.7562 -173.4626 55.4028 -58.5566 65.8197 -65.315 -179.2743 54.0537 -66.7817 176.819 172.5682 51.7328 -64.6666 -68.8579 170.3067 53.9074 -54.0343 -176.8156 66.6666 -172.5618 64.6569 -51.8608 68.7452 -54.0361 -170.5539 178.9585 -61.332 59.1448 -60.1569 59.5526 -179.9706 58.2289 177.9384 -61.5848 56.5948 176.7648 -66.921 -175.3705 -55.2006 61.1137 -59.5726 60.5974 176.9116 -57.6598 122.1723 173.6085 -6.5594 57.7138 -122.4541 -53.8101 70.1444 -174.9958 67.7795 -168.2661 -53.4063 -177.1646 -53.2101 61.6497 -54.5137 -178.39 62.8232 -175.054 61.0697 -57.7172 68.312 -55.5643 -174.3512 52.3587 -70.0785 173.741 175.7471 53.3099 -62.8706 -69.079 168.4838 52.3034 52.8202 -69.6655 173.4592 176.7533 54.2676 -62.6077 -64.52 172.9943 56.119 -117.8161 62.1559 117.83 -62.1981 0.0399 -179.9882 54.7087 176.8622 -65.9507 -125.1321 -2.9787 114.2085 -0.1083 -179.9257 179.7123 -0.1051 -50.8917 -174.4961 69.2971 71.6554 -51.949 -168.1558 -172.2299 64.1658 -52.041 -60.0181 59.9804 179.9868 120.01 -119.9916 0.0149 -179.9866 -0.0134 -0.0163 179.9569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9076 LenP2D= 30431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.01D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00436 0.00506 0.00544 0.00602 0.00743 0.00766 0.00767 0.01167 0.01341 0.01688 0.01941 0.02598 0.02802 0.02855 0.02858 0.02864 0.02877 0.03499 0.03755 0.04018 0.04103 0.04492 0.04691 0.04706 0.04771 0.04954 0.05080 0.05126 0.05209 0.05416 0.05466 0.05646 0.05849 0.05900 0.06017 0.06570 0.07056 0.07261 0.07418 0.07656 0.07996 0.08085 0.08144 0.08420 0.08541 0.08920 0.09182 0.09762 0.11087 0.11950 0.12972 0.13948 0.14525 0.15823 0.15948 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16029 0.16077 0.16447 0.17541 0.19450 0.20169 0.20672 0.24982 0.25030 0.25349 0.26087 0.26434 0.26919 0.27261 0.28011 0.28244 0.28425 0.28628 0.29675 0.29833 0.30456 0.32447 0.32963 0.33442 0.33813 0.33853 0.33869 0.33898 0.33913 0.33959 0.33979 0.33994 0.34070 0.34075 0.34084 0.34106 0.34186 0.34204 0.34246 0.34316 0.34377 0.34552 0.34960 0.35358 0.35368 0.35518 0.35650 0.56763 0.57993 RFO step: Lambda=-2.14567083D-07. 1 2 0.00095316 0.00000066 0.00000101 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.98717 2.94424 2.94481 2.93271 2.91843 2.88761 2.11169 2.92048 2.10016 2.09597 2.93984 2.09281 2.09168 2.92096 2.09579 2.09995 2.93975 2.90141 2.10320 2.09169 2.09316 2.88097 2.56864 2.93674 2.09156 2.09279 2.09134 2.08535 2.08572 2.08963 2.10088 2.86968 2.57029 2.06951 2.07299 2.09450 2.09467 2.08601 2.07163 2.07246 1.88644 1.88810 1.94887 1.90077 1.92313 1.91548 1.95634 1.93079 1.82800 2.01766 1.86232 1.85410 1.98564 1.89237 1.90768 1.89609 1.91708 1.86066 1.94315 1.91275 1.93166 1.90807 1.90930 1.85683 1.97814 1.90884 1.89311 1.92081 1.89830 1.86074 1.92421 1.96081 1.86362 1.96560 1.86423 1.87923 1.94649 1.93042 1.91580 1.90507 1.91140 1.85223 1.98177 2.17240 2.12901 1.93987 1.92086 1.91674 1.90951 1.91313 1.86210 1.92131 1.95664 1.94757 1.87648 1.88889 1.86995 1.94885 1.93061 1.89928 1.92722 1.88606 1.86929 2.02364 2.13604 2.12351 2.13573 2.11434 2.03310 1.93419 1.93396 1.95683 1.85840 1.88873 1.88817 2.12101 2.13249 2.02968 -0.96578 3.03761 1.04673 -3.02134 0.98204 -1.00883 1.15224 -1.12756 -3.11844 0.94749 -1.16408 3.09729 2.99490 0.88334 -1.13848 -1.18640 2.98522 0.96341 -0.98310 -3.13334 1.12691 -3.02946 1.10349 -0.91946 1.14713 -1.00311 -3.02605 3.03629 -1.15899 0.93867 -1.15029 0.93761 3.03527 0.94272 3.03062 -1.15490 1.01233 3.12542 -1.11524 -3.03634 -0.92324 1.11928 -0.97918 1.13391 -3.10675 -0.99534 2.14088 3.04072 -0.10625 0.97898 -2.16798 -0.96610 1.15751 -3.08766 1.14339 -3.01620 -0.97818 -3.11076 -0.98716 1.05086 -0.98002 3.09523 1.03884 -3.09585 0.97940 -1.07699 1.16046 -1.04747 -3.10387 0.94851 -1.16970 3.06852 3.09214 0.97393 -1.07104 -1.15856 3.00641 0.96144 0.94696 -1.19126 3.07108 -3.13097 1.01399 -1.00686 -1.07151 3.07346 1.05261 -2.04460 1.09416 2.05313 -1.09129 0.00252 3.14128 0.94122 3.09502 -1.13919 -2.19515 -0.04136 2.00762 0.00530 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-0.00154 -0.00105 -0.00068 -0.00132 -0.00084 -0.00010 -0.00016 0.00006 0.00000 -0.00015 -0.00021 0.00086 0.00066 0.00098 0.00112 0.00092 0.00124 0.00012 -0.00022 -0.00018 -0.00052 -0.00073 -0.00058 -0.00060 -0.00085 -0.00070 -0.00071 -0.00096 -0.00081 -0.00083 0.00051 0.00077 0.00057 0.00057 0.00083 0.00063 -0.00013 0.00006 -0.00019 0.00000 2.98773 2.94434 2.94473 2.93278 2.91840 2.88741 2.11150 2.92033 2.10017 2.09597 2.93999 2.09285 2.09166 2.92104 2.09575 2.09995 2.93990 2.90110 2.10313 2.09170 2.09319 2.88074 2.56881 2.93689 2.09155 2.09278 2.09137 2.08528 2.08573 2.08961 2.10078 2.86972 2.57039 2.06951 2.07295 2.09444 2.09463 2.08602 2.07160 2.07245 1.88659 1.88785 1.94910 1.90074 1.92338 1.91512 1.95628 1.93067 1.82777 2.01801 1.86224 1.85420 1.98615 1.89235 1.90767 1.89618 1.91679 1.86033 1.94333 1.91281 1.93166 1.90763 1.90957 1.85672 1.97797 1.90871 1.89335 1.92088 1.89838 1.86065 1.92412 1.96083 1.86349 1.96553 1.86435 1.87938 1.94700 1.93061 1.91552 1.90516 1.91121 1.85187 1.98166 2.17250 2.12901 1.93989 1.92085 1.91691 1.90933 1.91315 1.86208 1.92109 1.95693 1.94791 1.87628 1.88847 1.87014 1.94839 1.93073 1.89965 1.92725 1.88600 1.86932 2.02360 2.13614 2.12345 2.13566 2.11443 2.03308 1.93430 1.93392 1.95694 1.85857 1.88856 1.88797 2.12098 2.13259 2.02961 -0.96529 3.03777 1.04695 -3.02077 0.98229 -1.00853 1.15329 -1.12684 -3.11766 0.94629 -1.16571 3.09607 2.99348 0.88148 -1.13993 -1.18813 2.98306 0.96165 -0.98316 -3.13328 1.12701 -3.02956 1.10352 -0.91938 1.14697 -1.00314 -3.02604 3.03438 -1.16112 0.93721 -1.15169 0.93600 3.03433 0.94121 3.02890 -1.15595 1.01260 3.12530 -1.11544 -3.03598 -0.92328 1.11916 -0.97855 1.13415 -3.10659 -0.99608 2.13987 3.03987 -0.10737 0.97797 -2.16927 -0.96483 1.15937 -3.08629 1.14503 -3.01396 -0.97644 -3.10962 -0.98542 1.05210 -0.98005 3.09535 1.03884 -3.09579 0.97961 -1.07690 1.16073 -1.04705 -3.10356 0.94903 -1.16897 3.06918 3.09243 0.97442 -1.07061 -1.15830 3.00688 0.96185 0.94616 -1.19270 3.07012 -3.13187 1.01245 -1.00791 -1.07219 3.07214 1.05177 -2.04470 1.09400 2.05319 -1.09129 0.00237 3.14107 0.94208 3.09567 -1.13821 -2.19403 -0.04043 2.00887 0.00542 -3.14098 3.14091 -0.00549 -0.89257 -3.04814 1.19579 1.23216 -0.92340 -2.96267 -3.01491 1.11271 -0.92655 -1.02679 1.03260 -3.13920 2.11767 -2.10613 0.00526 -3.13987 0.00003 -0.00133 3.13857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000018 0.005939 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.196791e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 2 3 5 10 4 8 16 7 17 18 6 19 20 9 21 22 7 12 23 24 25 11 13 11 26 27 28 29 30 31 32 14 15 33 34 35 36 37 38 39 1.5807 1.558 1.5583 1.5519 1.5444 1.5281 1.1175 1.5454 1.1114 1.1091 1.5557 1.1075 1.1069 1.5457 1.109 1.1112 1.5556 1.5354 1.113 1.1069 1.1077 1.5245 1.3593 1.5541 1.1068 1.1075 1.1067 1.1035 1.1037 1.1058 1.1117 1.5186 1.3601 1.0951 1.097 1.1084 1.1085 1.1039 1.0963 1.0967 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 5 1 1 1 4 4 8 1 1 1 7 7 17 2 2 2 6 6 19 1 1 1 9 9 21 4 4 4 7 7 12 3 3 3 6 6 24 2 2 11 5 5 5 11 11 26 1 1 1 28 28 29 8 8 8 9 9 31 6 6 14 8 8 33 12 12 12 35 35 36 12 12 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 3 5 10 5 10 10 4 8 16 8 16 16 7 17 18 17 18 18 6 19 20 19 20 20 9 21 22 21 22 22 7 12 23 12 23 23 6 24 25 24 25 25 11 13 13 11 26 27 26 27 27 28 29 30 29 30 30 9 31 32 31 32 32 14 15 15 33 34 34 35 36 37 36 37 37 38 39 39 108.0849 108.1799 111.662 108.906 110.1874 109.749 112.0901 110.6261 104.7367 115.6034 106.7032 106.232 113.7689 108.425 109.3018 108.6381 109.8408 106.608 111.3343 109.5922 110.676 109.3241 109.3948 106.3883 113.339 109.3684 108.4671 110.0545 108.7645 106.6124 110.249 112.3463 106.7775 112.6209 106.8123 107.6717 111.5259 110.605 109.7675 109.1522 109.5152 106.1248 113.5469 124.4693 121.983 111.1463 110.0573 109.8214 109.4069 109.6145 106.6905 110.0831 112.1075 111.5873 107.5142 108.2257 107.1405 111.6611 110.6157 108.8207 110.4216 108.0632 107.1026 115.9458 122.386 121.6681 122.3685 121.143 116.488 110.8208 110.8079 112.1182 106.4782 108.216 108.1841 121.5251 122.1829 116.2919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3 3 3 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 5 5 5 1 1 1 8 8 8 16 16 16 1 1 4 4 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 4 4 4 12 12 12 23 23 23 4 4 7 7 23 23 2 2 2 13 13 13 2 2 11 11 5 5 5 26 26 26 27 27 27 6 6 6 15 15 15 6 6 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 4 8 16 4 8 16 4 8 16 7 17 18 7 17 18 7 17 18 9 21 22 9 21 22 9 21 22 28 29 30 28 29 30 28 29 30 6 19 20 6 19 20 6 19 20 11 13 11 13 11 13 6 24 25 6 24 25 6 24 25 7 12 23 7 12 23 7 12 23 11 26 27 11 26 27 11 26 27 3 24 25 3 24 25 3 24 25 14 15 14 15 14 15 9 31 32 9 31 32 33 34 33 34 8 31 32 8 31 32 8 31 32 35 36 37 35 36 37 38 39 38 -55.3349 174.0422 59.9733 -173.1101 56.267 -57.8019 66.0185 -64.6044 -178.6733 54.2869 -66.6967 177.4617 171.5952 50.6115 -65.23 -67.9756 171.0407 55.1992 -56.3276 -179.527 64.5669 -173.5755 63.2251 -52.6809 65.7256 -57.4739 -173.3799 173.9665 -66.4054 53.7816 -65.9069 53.7212 173.9082 54.0137 173.6418 -66.1711 58.0021 179.0735 -63.8984 -173.9694 -52.898 64.13 -56.103 64.9684 -178.0035 -57.0288 122.6637 174.2201 -6.0874 56.0917 -124.2159 -55.3532 66.3202 -176.9099 65.5112 -172.8154 -56.0455 -178.2333 -56.5598 60.2101 -56.1508 177.3436 59.521 -177.379 56.1155 -61.7071 66.4897 -60.0159 -177.8385 54.3458 -67.0191 175.813 177.1668 55.8019 -61.3659 -66.3808 172.2543 55.0865 54.2571 -68.254 175.9599 -179.3914 58.0975 -57.6886 -61.3929 176.096 60.3099 -117.1471 62.6907 117.6357 -62.5264 0.1442 179.9821 53.928 177.3314 -65.2705 -125.7731 -2.3696 115.0284 0.3037 -179.9525 179.9712 -0.2849 -51.0985 -174.612 68.5478 70.6462 -52.8672 -169.7074 -172.6867 63.7999 -53.0403 -58.8602 59.1194 -179.8954 121.3006 -120.7197 0.2655 -179.8936 -0.0019 -0.0649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,13,10,9,11,7,5,3,4,12,8,6,2,1/CRV:1.3,3.3,11.3,12.3/rA:39CCCCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s2;s5;s1;s8s9;s6;s8;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.560604 0.000000 1.549423 2.531082 0.000000 2.569603 1.542423 2.958334 0.000000 1.554925 2.535227 2.521062 3.918929 0.000000 3.011799 2.545343 2.540689 1.537841 4.390904 0.000000 2.575034 2.970243 1.530018 2.539674 3.910499 1.533511 0.000000 2.531502 1.522642 3.882167 2.603727 2.924190 3.941150 4.429573 0.000000 2.580284 2.973841 3.910739 4.458195 1.532601 5.334679 5.135948 2.511029 0.000000 1.549103 2.582588 2.524031 3.135156 2.525544 3.721644 3.120379 3.091465 3.119953 0.000000 3.002960 2.537844 4.383760 3.941404 2.541703 5.073826 5.324073 1.511365 1.528521 3.695873 0.000000 4.388112 3.872273 3.862080 2.501044 5.840412 1.500017 2.495947 5.102650 6.730695 4.788196 6.384845 0.000000 3.624421 2.549011 4.945755 3.004648 4.177882 4.524901 5.212103 1.341988 3.583638 3.768925 2.483342 5.390906 0.000000 5.555792 4.890199 4.891576 3.608055 6.884495 2.546335 3.603355 6.107120 7.795248 6.172478 7.326493 1.499909 6.400005 0.000000 4.863325 4.500532 4.478178 3.070545 6.404612 2.485244 3.066339 5.567605 7.215948 4.834673 6.939118 1.341303 5.644544 2.485242 0.000000 2.161757 1.102101 2.724060 2.118314 2.716795 2.714975 3.259782 2.098900 3.245439 3.508389 2.701489 4.104273 3.205983 4.832355 4.995637 0.000000 2.177209 2.812654 1.098387 3.377003 2.677207 2.824284 2.142807 4.165617 4.092624 3.474180 4.475689 4.199967 5.342566 4.943345 5.066391 2.551901 0.000000 2.186465 3.493720 1.097436 3.953708 2.795237 3.481242 2.155688 4.703324 4.257347 2.712751 5.038151 4.645326 5.764814 5.697279 5.097422 3.743784 1.755526 0.000000 3.514635 2.169693 3.942393 1.098715 4.696416 2.157545 3.477713 2.825455 5.032194 4.132290 4.201150 2.740261 2.931191 3.504878 3.389084 2.437985 4.177450 4.983144 0.000000 2.865880 2.174732 3.402258 1.096427 4.300692 2.186011 2.868628 2.876142 4.720735 2.845655 4.300364 2.732505 2.941658 4.053398 2.785984 3.040296 4.078622 4.225183 1.756919 0.000000 2.191990 3.497645 2.797332 4.744855 1.097258 5.047030 4.258223 3.916763 2.158238 2.715817 3.480061 6.446916 5.093977 7.542503 6.914601 3.738816 3.047966 2.623909 5.622873 5.006271 0.000000 2.181340 2.815194 2.679075 4.194833 1.098400 4.473198 4.092702 3.350142 2.144809 3.475715 2.837521 5.970657 4.685468 6.815738 6.733439 2.543434 2.366453 3.048888 4.853009 4.808624 1.756484 0.000000 3.375590 2.772889 2.786532 2.140398 4.495915 1.099215 2.136552 4.171779 5.469304 4.423357 5.126418 2.127321 4.893685 2.535629 3.365216 2.482605 2.623003 3.780634 2.436323 3.064301 5.220463 4.308007 0.000000 2.891506 3.448177 2.152209 2.885994 4.310292 2.188282 1.096073 4.741246 5.440633 2.850939 5.718744 2.724698 5.353897 4.042173 2.778236 4.007649 3.040558 2.430483 3.881268 2.786710 4.520010 4.726442 3.064133 0.000000 3.505417 3.940317 2.149229 3.484084 4.661438 2.164455 1.097968 5.439233 6.005477 4.104074 6.252928 2.760022 6.260961 3.523096 3.413162 4.027193 2.411204 2.480558 4.296079 3.876677 4.895547 4.677432 2.434896 1.750468 0.000000 2.909206 3.457233 4.324383 4.779580 2.167021 5.745120 5.453906 2.851732 1.096339 2.864496 2.160962 7.044277 3.634190 8.241493 7.334678 3.999648 4.738541 4.534977 5.416954 4.791947 2.449096 3.051422 6.065008 5.543510 6.385386 0.000000 3.514228 3.937137 4.668384 5.460421 2.158103 6.257232 6.009103 3.449730 1.096516 4.111993 2.155511 7.694806 4.488895 8.687367 8.247507 4.001952 4.681265 4.906960 5.984701 5.793238 2.499628 2.415071 6.274245 6.377407 6.792096 1.753962 0.000000 2.189873 3.533443 2.767976 4.121566 2.751855 4.456423 3.519303 4.065080 3.492269 1.096262 4.412678 5.494939 4.798739 6.872415 5.489180 4.332790 3.724841 2.500678 5.160462 3.848213 2.483951 3.714783 5.127000 3.147978 4.329666 3.132017 4.315014 0.000000 2.211855 2.873780 2.790809 2.846109 3.501831 3.332135 2.807522 3.529463 4.119478 1.093466 4.455994 4.115496 3.948364 5.579039 3.933907 3.864371 3.832438 3.046313 3.850816 2.274350 3.734444 4.346149 4.234525 2.244831 3.802184 3.862643 5.151100 1.761365 0.000000 2.211538 2.856241 3.499476 3.540210 2.806221 4.462379 4.108593 2.785303 2.819138 1.094030 3.295891 5.489301 3.236928 6.874358 5.467629 3.845876 4.344507 3.739614 4.373464 3.133351 3.073147 3.843543 5.145556 3.839046 5.136530 2.273185 3.824636 1.763109 1.754687 0.000000 3.985165 3.492249 5.429098 4.764759 3.478450 6.023162 6.329291 2.169412 2.152553 4.420717 1.096519 7.255636 2.607588 8.207279 7.722602 3.717827 5.566867 6.039606 4.906669 4.990391 4.289332 3.830467 6.118318 6.642428 7.293029 2.431767 2.503595 5.111857 5.157458 3.789386 0.000000 3.440382 2.819661 4.575647 4.214564 2.858188 5.185005 5.539056 2.133058 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17437 0.81396 0.72210 0.50687 0.86560 0.85300 0.85257 -0.06190 -0.06925 -0.12031 1.17428 0.81390 0.71832 0.63857 0.87109 0.86984 0.90189 -0.00046 0.05550 0.16590 1.17427 0.81409 0.72178 0.65089 0.86905 0.89509 0.90951 0.07459 0.18544 0.23602 1.17425 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AuxInfo=1/0/N:15,14,13,10,9,11,7,5,3,4,12,8,6,2,1/CRV:1.3,3.3,11.3,12.3/rA:39CCCCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s2;s5;s1;s8s9;s6;s8;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.580742 0.000000 1.558024 2.540716 0.000000 2.592287 1.544368 2.971078 0.000000 1.558329 2.542490 2.535585 3.931529 0.000000 3.051529 2.559963 2.563738 1.555695 4.417909 0.000000 2.599386 2.985757 1.545450 2.552536 3.938664 1.555650 0.000000 2.556461 1.528059 3.902041 2.599930 2.944965 3.955637 4.450072 0.000000 2.593476 3.000412 3.937350 4.483842 1.545705 5.378217 5.174234 2.547227 0.000000 1.551926 2.591972 2.550438 3.150742 2.543861 3.772707 3.155341 3.098801 3.115566 0.000000 3.024713 2.553537 4.412084 3.953646 2.556837 5.103373 5.358902 1.524545 1.554055 3.696619 0.000000 4.490726 3.932455 3.938527 2.567837 5.923012 1.535360 2.571915 5.161410 6.829164 4.929336 6.455219 0.000000 3.657925 2.556095 4.966290 2.980152 4.221522 4.520076 5.219059 1.359264 3.647469 3.784307 2.523302 5.424593 0.000000 5.630460 4.923827 4.944818 3.676817 6.921057 2.589129 3.684449 6.136173 7.851540 6.298554 7.354340 1.518570 6.416098 0.000000 5.033034 4.616123 4.611151 3.166417 6.566274 2.538580 3.170460 5.687202 7.390656 5.056945 7.076517 1.360140 5.730294 2.514908 0.000000 2.155487 1.117456 2.697354 2.150767 2.680097 2.725387 3.260425 2.130324 3.257635 3.508273 2.726044 4.144119 3.251107 4.834173 5.088505 0.000000 2.181074 2.806432 1.111355 3.382220 2.672216 2.836855 2.172865 4.167494 4.107119 3.499250 4.486318 4.245338 5.347733 4.952048 5.166662 2.493952 0.000000 2.190896 3.511477 1.109138 3.980132 2.806928 3.523413 2.186817 4.730283 4.274427 2.744009 5.066004 4.750959 5.797848 5.781696 5.266574 3.720449 1.780430 0.000000 3.548378 2.181420 3.976001 1.107467 4.717625 2.187901 3.510582 2.808735 5.061211 4.143273 4.209306 2.780930 2.868726 3.566212 3.429862 2.508559 4.207353 5.027851 0.000000 2.877882 2.194851 3.389728 1.106871 4.318582 2.188375 2.839771 2.909080 4.757681 2.845630 4.339268 2.812437 2.962302 4.153061 2.903351 3.086189 4.069704 4.222194 1.772955 0.000000 2.191958 3.513674 2.790586 4.763909 1.109042 5.069831 4.272178 3.961191 2.189716 2.754967 3.519343 6.534426 5.167441 7.581466 7.091481 3.699217 3.020226 2.604338 5.651993 5.029161 0.000000 2.181813 2.789938 2.689379 4.174822 1.111243 4.464178 4.107346 3.340094 2.174657 3.497268 2.838330 5.999068 4.695429 6.785197 6.838730 2.455927 2.347532 3.072867 4.842656 4.800457 1.780315 0.000000 3.377601 2.756383 2.776933 2.158343 4.471260 1.112963 2.158772 4.156196 5.469253 4.444031 5.117190 2.152550 4.872341 2.555892 3.413035 2.449481 2.591447 3.789430 2.490979 3.080082 5.186481 4.239867 0.000000 2.913517 3.438395 2.194903 2.851435 4.353939 2.185192 1.106875 4.731476 5.474029 2.883251 5.733970 2.798642 5.317913 4.140311 2.887931 3.996079 3.097129 2.512630 3.853479 2.692515 4.570470 4.763258 3.077647 0.000000 3.546880 3.977278 2.184765 3.511703 4.712024 2.190476 1.107653 5.480137 6.067197 4.146961 6.313642 2.801450 6.282632 3.589277 3.457008 4.051650 2.479117 2.523568 4.349257 3.852953 4.921299 4.723625 2.484916 1.770052 0.000000 2.903741 3.468887 4.334936 4.784785 2.188081 5.772483 5.469896 2.879234 1.106808 2.831701 2.187044 7.137908 3.691660 8.302864 7.507173 4.006885 4.745417 4.537759 5.421308 4.803866 2.502900 3.093041 6.055526 5.550256 6.420871 0.000000 3.542682 3.979440 4.713783 5.502341 2.185537 6.317733 6.066789 3.495832 1.107458 4.119551 2.190211 7.804266 4.562688 8.748799 8.432994 4.028904 4.716675 4.938703 6.032032 5.844055 2.535269 2.475918 6.289892 6.433569 6.876827 1.776390 0.000000 2.193798 3.550089 2.841958 4.172465 2.735726 4.565545 3.626281 4.052790 3.419210 1.106689 4.367790 5.707743 4.799537 7.069732 5.792294 4.330347 3.790180 2.583294 5.203340 3.880512 2.481119 3.729111 5.196498 3.284899 4.448364 3.016601 4.246134 0.000000 2.217042 2.916744 2.772874 2.894454 3.520790 3.381305 2.795574 3.592955 4.148746 1.103521 4.506653 4.267515 4.024774 5.729097 4.168032 3.895549 3.827289 3.017307 3.901589 2.307091 3.750740 4.358864 4.264289 2.204401 3.781361 3.866449 5.186269 1.782575 0.000000 2.210670 2.808748 3.522013 3.476084 2.856783 4.451083 4.111872 2.729663 2.836932 1.103715 3.268062 5.559818 3.178421 6.928630 5.621353 3.808053 4.360277 3.793035 4.288111 3.062688 3.187855 3.881311 5.108274 3.831748 5.156307 2.282396 3.861461 1.790811 1.775910 0.000000 4.016229 3.507463 5.467137 4.769042 3.516297 6.049130 6.366566 2.175808 2.199333 4.428109 1.105784 7.320393 2.636875 8.229402 7.854508 3.749038 5.588112 6.081198 4.894867 5.025884 4.360593 3.855970 6.108221 6.656039 7.355861 2.486531 2.559551 5.068279 5.217988 3.767984 0.000000 3.457321 2.838072 4.593949 4.236561 2.848629 5.211674 5.571611 2.157260 2.173119 4.463107 1.111737 6.588684 3.199934 7.287804 7.390860 2.548833 4.395027 5.315098 4.367230 4.856132 3.852789 2.679406 4.984709 6.134177 6.417952 3.084687 2.456583 5.114097 5.246582 4.221453 1.783753 0.000000 3.999692 2.830264 5.112136 2.644420 4.883642 4.179541 5.035119 2.154248 4.550169 3.985821 3.535440 4.810153 1.095137 5.820590 4.959693 3.603272 5.580336 5.981339 2.376075 2.409412 5.794743 5.364495 4.674557 5.025475 6.078109 4.540137 5.534100 5.061737 3.920146 3.500130 3.731335 4.143047 0.000000 4.537508 3.553326 5.937475 4.075790 4.851447 5.614969 6.286530 2.143190 3.953754 4.559529 2.756956 6.495282 1.096977 7.453416 6.754484 4.155831 6.294834 6.711983 3.890458 4.007987 5.758265 5.341556 5.930988 6.356626 7.356467 3.888819 4.714307 5.485796 4.886635 3.769880 2.403629 3.461212 1.863949 0.000000 5.745733 5.231610 4.809352 4.203751 6.924627 2.859822 3.634289 6.572822 8.006868 6.553648 7.646180 2.175094 7.046370 1.108360 3.249383 4.986828 4.652471 5.555242 4.253975 4.792382 7.500692 6.669498 2.558387 4.254271 3.245035 8.535159 8.829317 7.211294 6.069484 7.300371 8.599318 7.488243 6.574284 8.104208 0.000000 5.741819 4.777124 5.253884 3.624293 6.920454 2.861598 4.211701 5.840449 7.709872 6.548690 7.024437 2.175001 6.070814 1.108452 3.246100 4.550020 5.131309 6.207990 3.222103 4.264816 7.702181 6.698549 2.563463 4.783701 4.273638 8.240961 8.566619 7.410265 6.097873 7.062939 7.845160 6.853108 5.515730 7.050388 1.775977 0.000000 6.593277 5.892945 5.910748 4.537937 7.942877 3.544931 4.544585 7.040029 8.849448 7.116807 8.327738 2.187898 7.180558 1.103868 2.651709 5.882996 5.992262 6.686481 4.357870 4.838598 8.580095 7.857693 3.646371 4.821903 4.383332 9.240176 9.777710 7.879210 6.434751 7.723982 9.160459 8.305753 6.470205 8.191274 1.792179 1.791893 0.000000 6.129214 5.668260 5.666919 4.179373 7.661906 3.545611 4.185305 6.683053 8.470836 6.106973 8.105300 2.147332 6.613962 2.753956 1.096258 6.105290 6.184704 6.283103 4.278895 3.892709 8.180403 7.916783 4.299013 3.876550 4.310960 8.571290 9.517417 6.817867 5.172708 6.638727 8.848794 8.405530 5.756519 7.597917 3.532679 3.527749 2.424652 0.000000 4.639297 4.413373 4.396703 3.083332 6.197599 2.791051 3.085713 5.376040 6.952368 4.356025 6.756425 2.154464 5.370837 3.528055 1.096697 5.093447 5.151670 4.942503 3.555085 2.480358 6.646522 6.638904 3.844054 2.469459 3.579713 6.921692 8.024881 5.049522 3.362302 4.873983 7.484892 7.222935 4.616126 6.360906 4.190532 4.186723 3.747724 1.862685 0.000000 1.0825698 0.3778371 0.3299020 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= 195 195 195 195 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9056 LenP2D= 30294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.02D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.726606169196 -584.855561892095 -0.128955722899 -585.121316636684 -0.265754744589 -585.121751550745 -0.000434914061 -585.126816216562 -0.005064665816 -585.127326439199 -0.000510222637 -585.127346229935 -0.000019790737 -585.127483767578 -0.000137537642 -585.127483629799 0.000000137778 -585.127484114497 -0.000000484698 -585.127484257197 -0.000000142700 -585.127484272533 -0.000000015336 -585.127484272668 -0.000000000135 -585.127484272679 -0.000000000011 -585.127484272687 -0.000000000008 -585.127484273 15 5.825727196458e+02 -3.488056104675e+03 1.254665899259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11218454e-01 -3.08001860e-01 3.55151684e-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 33 34 35 36 37 38 39 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004655734 -0.010384347 -0.001727857 -0.002522786 0.006927049 -0.003904333 0.000367578 0.002468217 0.001680185 0.011287522 0.001711329 0.001169426 -0.001430157 0.003813544 -0.000686886 0.005313914 -0.001310330 -0.005220773 0.005107898 -0.008336326 0.000099197 0.000859761 -0.007920902 0.004745760 0.002971836 -0.006349654 -0.000080424 0.000211141 0.002306847 0.001716646 -0.000067982 0.003081414 -0.001074755 -0.006857823 0.002550865 0.008097351 -0.004200975 0.008455507 -0.006384100 -0.005065974 0.001520648 -0.002894867 -0.006187016 0.002107340 -0.011511086 0.001331188 -0.005119637 0.009170266 0.002613058 0.000283885 0.008312641 0.003085420 -0.005998810 -0.003249610 -0.000551642 0.005802433 0.001587807 -0.002467758 -0.000361757 -0.005813233 -0.000255392 -0.006768474 -0.003364352 -0.002988817 -0.000690044 0.007851501 0.000824337 -0.000252504 0.007885912 -0.002975431 0.003193813 -0.006094774 -0.005689765 -0.003438816 0.002018842 0.001215035 0.001017835 -0.006803657 0.006499548 -0.002621323 0.003018810 0.001287717 -0.006766912 -0.000490094 -0.006248812 0.001808484 -0.002291134 0.004403705 0.005237840 -0.000903434 0.002578609 0.005948482 -0.001827547 -0.000250133 -0.001583678 0.009141845 -0.007222960 0.003037124 -0.003171209 0.005746557 0.004948329 -0.001395579 -0.000462477 -0.005034577 0.007143763 0.002438237 0.004314959 0.007309099 -0.005426985 0.001716014 -0.002212310 -0.006394564 0.002042138 -0.003323038 0.004468656 -0.001356007 -0.006523998 0.011511086 0.004685348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.134400866381 -585.134420154024 -0.000019287643 -585.134420006594 0.000000147430 -585.134420237403 -0.000000230809 -585.134420251909 -0.000000014506 -585.134420252846 -0.000000000937 -585.134420252890 -0.000000000044 -585.134420252902 -0.000000000013 -585.134420253 8 5.818023159425e+02 -3.466238487793e+03 1.244219903093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.904833 -9.904248 -9.900581 -9.897121 -9.895652 -9.889698 -9.888361 -9.886083 -9.885180 -9.885074 -9.884545 -9.882868 -9.875859 -9.874945 -9.872186 -0.773619 -0.738014 -0.708934 -0.691332 -0.660567 -0.646550 -0.611761 -0.605485 -0.595391 -0.553594 -0.543180 -0.504167 -0.482477 -0.461056 -0.448935 -0.415462 -0.412356 -0.406745 -0.397868 -0.389944 -0.378035 -0.367913 -0.363138 -0.356830 -0.346266 -0.344019 -0.337684 -0.335304 -0.318857 -0.314162 -0.310110 -0.297498 -0.293811 -0.290269 -0.284506 -0.280664 -0.275795 -0.260482 -0.246579 -0.239614 -0.204485 -0.203981 -0.012388 -0.010504 0.077542 0.086248 0.092118 0.100400 0.104695 0.110277 0.114582 0.124533 0.128301 0.133761 0.135260 0.140188 0.143819 0.148437 0.154720 0.159065 0.163324 0.167219 0.171149 0.175552 0.176739 0.183285 0.186615 0.192549 0.196001 0.197118 0.202542 0.212255 0.213861 0.219214 0.225435 0.229118 0.233512 0.239547 0.249590 0.252687 0.258758 0.267795 0.276050 0.284377 0.288760 0.291574 0.303021 0.312655 0.325179 0.338858 0.346504 0.349671 0.358046 0.365750 0.373692 0.376729 0.385002 0.393850 0.403034 0.412317 0.418696 0.427278 0.446101 0.454221 0.460371 0.469179 0.478064 0.491375 0.494259 0.504028 0.510189 0.528458 0.528907 0.548780 0.555192 0.568504 0.581112 0.595278 0.604351 0.606272 0.614725 0.650079 0.661529 0.686578 0.694819 0.749180 0.787003 0.808579 0.840485 0.868714 0.884727 0.913295 0.937376 0.940746 0.952436 0.967909 0.980157 1.002955 1.008398 1.026772 1.031596 1.054899 1.070518 1.074690 1.089556 1.095637 1.110086 1.120183 1.135949 1.146389 1.161748 1.172780 1.177246 1.192525 1.206560 1.216634 1.248013 1.251735 1.257927 1.276692 1.305075 1.333680 1.357674 1.386156 1.435920 1.493250 1.535285 1.567142 22.398952 22.494019 22.558269 22.602497 22.625980 22.633740 22.644481 22.666482 22.687013 22.694488 22.707109 22.714721 22.722499 22.748697 22.757273 15.959922 15.956979 15.956009 15.957642 15.956725 15.956978 15.958041 15.956054 15.957118 15.957399 15.956910 15.956429 15.955552 15.955198 15.955824 1.288979 1.380376 1.426833 1.417392 1.438774 1.471810 1.375696 1.388035 1.463237 1.357319 1.359825 1.372383 1.305550 1.145121 1.238396 1.035486 0.977796 0.988554 1.003691 0.995484 1.077220 1.140864 0.981748 1.094903 1.111914 1.128849 1.125856 1.105338 1.196126 1.179412 1.187848 1.228498 1.165098 1.257974 1.233983 1.263693 1.218393 1.221284 1.358391 1.478034 1.169341 1.192874 1.363996 1.355740 1.076953 1.089366 1.054222 1.028664 1.052253 1.096763 1.056538 1.116448 1.057034 1.131738 1.122451 1.124199 1.039251 1.025231 1.144418 1.329211 0.987110 1.335984 1.115380 1.132428 1.122674 1.271887 1.169335 1.219174 1.082650 1.306580 1.216194 1.321880 1.256212 1.406787 1.253446 1.309421 0.994531 1.222234 1.336370 1.375697 1.383297 1.250975 1.259226 1.379153 1.438380 1.624284 1.422539 1.476196 1.608944 1.781766 1.897095 1.556071 1.702504 2.041591 1.603560 2.094767 1.764175 1.680623 2.203236 1.947112 2.107598 2.148467 1.902729 2.319668 1.926128 1.821807 2.403302 1.854313 1.818104 2.316964 2.244959 2.225316 1.849360 2.217337 2.269898 2.039090 2.294885 2.557977 2.120246 1.885019 1.926788 1.922386 2.051292 2.074950 2.046259 2.167349 1.946742 2.404282 2.586075 2.736652 2.383847 3.019804 3.047877 3.037979 3.111097 2.831959 3.010649 3.072786 2.964751 3.087250 2.985580 2.971588 2.658586 2.648318 2.891065 2.643285 2.680549 2.790571 2.760624 2.619433 2.635178 2.671847 2.781674 2.716711 2.711696 2.748864 2.713914 2.626761 2.764454 2.675405 2.741472 2.770565 2.786561 2.877494 2.945189 3.057594 3.082745 3.125013 57.412190 57.407952 57.407287 57.415552 57.395703 57.399901 57.405247 57.399588 57.400150 57.374890 57.375893 57.391996 57.399942 57.401416 57.395610 5.818023159425D+02 PT1389.700S 2017-04-29T19:28:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.462987 -0.208841 -0.530739 -0.592293 -0.511338 -0.118513 -0.522222 0.543803 -0.442511 -0.829079 -0.601583 0.525721 -0.811014 -0.849103 -0.770954 0.198204 0.207314 0.212272 0.219452 0.228274 0.215427 0.202640 0.201219 0.234724 0.210414 0.223570 0.208077 0.214818 0.228840 0.243041 0.220757 0.207089 0.235209 0.222107 0.227574 0.228192 0.227762 0.219731 0.218970 0.00000 -9.88970 -9.88836 -9.88608 -9.88518 -9.88507 -9.88454 -9.88287 -9.87586 -9.87494 -9.87219 -0.77362 -0.73801 -0.70893 -0.69133 -0.66057 -0.64655 -0.61176 -0.60549 -0.59539 -0.55359 -0.54318 -0.50417 -0.48248 -0.46106 -0.44893 -0.41546 -0.41236 -0.40675 -0.39787 -0.38994 -0.37804 -0.36791 -0.36314 -0.35683 -0.34627 -0.34402 -0.33768 -0.33530 -0.31886 -0.31416 -0.31011 -0.29750 -0.29381 -0.29027 -0.28451 -0.28066 -0.27580 -0.26048 -0.24658 -0.23961 -0.20448 -0.20398 -0.01239 -0.01050 0.07754 0.08625 0.09212 0.10040 0.10470 0.11028 0.11458 0.12453 0.12830 0.13376 0.13526 0.14019 0.14382 0.14844 0.15472 0.15906 0.16332 0.16722 0.17115 0.17555 0.17674 0.18329 0.18661 0.19255 0.19600 0.19712 0.20254 0.21226 0.21386 0.21921 0.22544 0.22912 0.23351 0.23955 0.24959 0.25269 0.25876 0.26779 0.27605 0.28438 0.28876 0.29157 0.30302 0.31266 0.32518 0.33886 0.34650 0.34967 0.35805 0.36575 0.37369 0.37673 0.38500 0.39385 0.40303 0.41232 0.41870 0.42728 0.44610 0.45422 0.46037 0.46918 0.47806 0.49137 0.49426 0.50403 0.51019 0.52846 0.52891 0.54878 0.55519 0.56850 0.58111 0.59528 0.60435 0.60627 0.61473 0.65008 0.66153 0.68658 0.69482 0.74918 0.78700 0.80858 0.84048 0.86871 0.88473 0.91330 0.93738 0.94075 0.95244 0.96791 0.98016 1.00296 1.00840 1.02677 1.03160 1.05490 1.07052 1.07469 1.08956 1.09564 1.11009 1.12018 1.13595 1.14639 1.16175 1.17278 1.17725 1.19252 1.20656 1.21663 1.24801 1.25173 1.25793 1.27669 1.30507 1.33368 1.35767 1.38616 1.43592 1.49325 1.53529 1.56714 22.39895 22.49402 22.55827 22.60250 22.62598 22.63374 22.64448 22.66648 22.68701 22.69449 22.70711 22.71472 22.72250 22.74870 22.75727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.90483 -9.90425 -9.90058 -9.89712 -9.89565 -9.88970 -9.88836 -9.88608 -9.88518 -9.88507 -9.88454 -9.88287 -9.87586 -9.87494 -9.87219 -0.77362 -0.73801 -0.70893 -0.69133 -0.66057 -0.64655 -0.61176 -0.60549 -0.59539 -0.55359 -0.54318 -0.50417 -0.48248 -0.46106 -0.44893 -0.41546 -0.41236 -0.40675 -0.39787 -0.38994 -0.37804 -0.36791 -0.36314 -0.35683 -0.34627 -0.34402 -0.33768 -0.33530 -0.31886 -0.31416 -0.31011 -0.29750 -0.29381 -0.29027 -0.28451 -0.28066 -0.27580 -0.26048 -0.24658 -0.23961 -0.20448 -0.20398 -0.01239 -0.01050 0.07754 0.08625 0.09212 0.10040 0.10470 0.11028 0.11458 0.12453 0.12830 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0.21048 0.29083 -0.10791 0.30534 0.29228 0.26954 0.05952 0.27190 0.31512 -0.07465 0.19708 0.09318 -0.21622 0.15745 0.05146 0.07781 -0.15577 -0.48636 -1.40057 -0.99280 0.43576 -0.62245 -3.06672 -0.14382 0.11859 1.89715 -0.12196 0.03880 -0.44240 0.38520 -0.67268 -0.16173 -0.00916 0.01318 -0.00529 0.01734 0.01642 0.08285 -0.02856 -0.00845 -0.03137 0.01299 -0.09086 0.02144 -0.03751 -0.03311 0.04161 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17440 0.81396 0.72164 0.51220 0.86091 0.84514 0.85066 -0.06113 -0.05368 -0.10248 1.17431 0.81391 0.71743 0.64608 0.86734 0.86414 0.89342 0.00060 0.05036 0.16328 1.17431 0.81411 0.72073 0.66340 0.86172 0.89038 0.90170 0.07291 0.18581 0.21377 1.17428 0.81409 0.71935 0.67881 0.85513 0.89436 0.91185 0.09318 0.20335 0.22309 1.17432 0.81413 0.72159 0.65851 0.86303 0.88948 0.89953 0.08039 0.18503 0.20929 1.17432 0.81400 0.71897 0.64078 0.86154 0.85961 0.90049 -0.02170 0.03329 0.13352 1.17430 0.81415 0.72197 0.64585 0.87650 0.86824 0.90940 0.13095 0.12803 0.22824 1.17449 0.81392 0.75626 0.38688 0.87707 0.87958 0.78571 -0.19274 -0.07325 0.06455 1.17430 0.81422 0.72199 0.63398 0.88778 0.84906 0.91628 0.15925 0.05409 0.21391 1.17423 0.81424 0.72038 0.73034 0.92396 0.92060 0.86878 0.25355 0.25180 0.15318 1.17427 0.81415 0.72202 0.68222 0.88138 0.88319 0.90546 0.14618 0.15926 0.22221 1.17451 0.81398 0.75963 0.38014 0.87048 0.74867 0.91461 -0.16781 0.14261 -0.15178 1.17438 0.81416 0.74244 0.66388 0.92615 0.88692 0.81801 0.29621 0.19112 0.27702 1.17423 0.81426 0.72555 0.74066 0.90585 0.91449 0.90058 0.21393 0.23106 0.22420 1.17439 0.81420 0.74479 0.62174 0.91228 0.79313 0.92465 0.28890 0.30701 0.16401 0.51165 0.30070 0.51396 0.28915 0.51394 0.28125 0.51396 0.26991 0.51470 0.27007 0.51432 0.27525 0.51396 0.29195 0.51664 0.30382 0.51577 0.26711 0.51478 0.27816 0.51546 0.26563 0.51491 0.28237 0.51153 0.27829 0.51429 0.26245 0.51186 0.24860 0.51457 0.26942 0.51106 0.28823 0.51556 0.25336 0.51340 0.27071 0.50819 0.26700 0.50795 0.26633 0.51074 0.26344 0.51379 0.27216 0.51427 0.27287 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.438383 -0.190869 -0.498843 -0.567495 -0.495288 -0.114822 -0.497618 0.527549 -0.424849 -0.811052 -0.590342 0.514965 -0.790291 -0.844817 -0.745103 0.187653 0.196890 0.204809 0.216140 0.215238 0.210431 0.194082 0.179543 0.217111 0.207063 0.218915 0.202714 0.210173 0.223256 0.239544 0.216003 0.200705 0.231084 0.215885 0.224804 0.225721 0.225820 0.214045 0.212860 0.00000 1.23196348e-01 -3.00023875e-01 3.45653298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3131 -0.7626 0.8786 1.2048 -92.6519 -96.6104 -93.3252 -1.4030 -1.2286 -0.3492 1.5439 -2.4146 0.8706 -1.4030 -1.2286 -0.3492 6.2809 -2.4737 8.4371 5.1080 9.6419 9.7980 -2.8446 0.1371 -1.2068 0.4406 -3425.6305 -1084.7419 -537.6117 2.4944 -2.1534 31.4297 -4.7878 20.8641 1.1541 -767.4203 -670.8309 -273.8045 -10.4592 -16.3345 4.4158 0 -585.1344203 5.412E-9 3.538E-5 1.1478887,-1.795178,0.6472893,-1.0431318,-0.9134426,-0.2596008 C01 [X(C15H24)] 0.1231963 -0.3000239 0.3456533 @ 0.000016099 -0.000077790 0.000010271 0.000053395 0.000135955 0.000060223 -0.000017760 0.000032167 -0.000018363 0.000005887 -0.000053065 -0.000031036 -0.000031844 0.000004537 -0.000006020 -0.000130353 0.000012325 0.000047529 0.000083060 0.000027108 -0.000002411 0.000006987 -0.000119221 0.000015372 -0.000020375 0.000007725 0.000003511 -0.000001330 0.000053223 0.000023467 -0.000058115 0.000104019 0.000037237 0.000090723 -0.000037415 0.000008758 0.000013477 0.000050300 -0.000053785 0.000026458 -0.000046929 0.000022700 -0.000014164 0.000003769 -0.000026562 -0.000006382 0.000008217 -0.000045860 0.000016358 -0.000028553 -0.000002534 0.000000542 -0.000011957 0.000004930 -0.000043742 0.000004729 0.000013956 0.000014666 0.000021897 0.000027698 -0.000001905 0.000012503 0.000008374 0.000015755 0.000006161 0.000001486 0.000001944 0.000004711 -0.000025323 -0.000019689 -0.000049894 0.000021586 -0.000006258 -0.000021839 0.000016929 -0.000000475 0.000025816 0.000007972 0.000015996 0.000026987 -0.000000042 0.000029313 -0.000006511 -0.000011388 0.000050041 -0.000029846 -0.000009998 0.000019553 -0.000018279 -0.000028801 -0.000004209 0.000022700 0.000013638 0.000011244 0.000002909 -0.000017814 -0.000014714 0.000002630 -0.000006193 -0.000026027 0.000016021 0.000005773 -0.000017052 -0.000009097 -0.000021398 -0.000022322 -0.000002228 -0.000033196 -0.000025551 -0.000019878 0.000003947 0.000000075 -0.000033137 -0.000003490 -0.000009308 -0.000020772 -0.000011143 180.16049999999996 AuxInfo=1/0/N:15,14,13,10,9,11,7,5,3,4,12,8,6,2,1/CRV:1.3,3.3,11.3,12.3/rA:39CCCCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s2;s5;s1;s8s9;s6;s8;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000028237 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,13,10,9,11,7,5,3,4,12,8,6,2,1/CRV:1.3,3.3,11.3,12.3/rA:39CCCCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s2;s5;s1;s8s9;s6;s8;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4773.inp" -scrdir="/scratch/" chk=000028237-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 000028237 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 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 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| 0.000342 0.000062 0.020948 0.007003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.158883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.0818411913 198 456 198 57 57 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,13,10,9,11,7,5,3,4,12,8,6,2,1/CRV:1.3,3.3,11.3,12.3/rA:39CCCCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s2;s5;s1;s8s9;s6;s8;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.580742 0.000000 1.558023 2.540716 0.000000 2.592287 1.544368 2.971078 0.000000 1.558330 2.542490 2.535585 3.931530 0.000000 3.051528 2.559963 2.563737 1.555695 4.417909 0.000000 2.599386 2.985756 1.545449 2.552536 3.938664 1.555650 0.000000 2.556461 1.528059 3.902041 2.599930 2.944965 3.955637 4.450072 0.000000 2.593476 3.000412 3.937350 4.483842 1.545704 5.378217 5.174234 2.547227 0.000000 1.551926 2.591972 2.550437 3.150743 2.543861 3.772707 3.155341 3.098801 3.115566 0.000000 3.024714 2.553537 4.412084 3.953647 2.556837 5.103374 5.358902 1.524546 1.554055 3.696620 0.000000 4.490725 3.932455 3.938527 2.567837 5.923012 1.535360 2.571915 5.161409 6.829164 4.929336 6.455219 0.000000 3.657925 2.556095 4.966290 2.980151 4.221522 4.520076 5.219059 1.359264 3.647469 3.784306 2.523302 5.424593 0.000000 5.630460 4.923827 4.944818 3.676816 6.921057 2.589128 3.684448 6.136173 7.851539 6.298554 7.354340 1.518570 6.416098 0.000000 5.033034 4.616123 4.611151 3.166417 6.566275 2.538580 3.170461 5.687202 7.390656 5.056945 7.076518 1.360140 5.730294 2.514908 0.000000 2.155488 1.117456 2.697354 2.150768 2.680097 2.725387 3.260425 2.130324 3.257634 3.508273 2.726044 4.144119 3.251106 4.834173 5.088506 0.000000 2.181074 2.806432 1.111355 3.382221 2.672216 2.836855 2.172864 4.167494 4.107118 3.499250 4.486319 4.245338 5.347733 4.952047 5.166662 2.493952 0.000000 2.190896 3.511477 1.109138 3.980133 2.806927 3.523413 2.186817 4.730283 4.274426 2.744010 5.066004 4.750960 5.797848 5.781696 5.266575 3.720450 1.780430 0.000000 3.548378 2.181420 3.976000 1.107467 4.717626 2.187901 3.510582 2.808735 5.061211 4.143273 4.209306 2.780930 2.868726 3.566212 3.429863 2.508559 4.207353 5.027851 0.000000 2.877882 2.194850 3.389728 1.106871 4.318582 2.188375 2.839771 2.909080 4.757681 2.845630 4.339269 2.812436 2.962302 4.153060 2.903352 3.086190 4.069703 4.222194 1.772955 0.000000 2.191958 3.513674 2.790586 4.763910 1.109042 5.069831 4.272178 3.961192 2.189716 2.754968 3.519343 6.534426 5.167440 7.581466 7.091481 3.699218 3.020226 2.604337 5.651993 5.029161 0.000000 2.181813 2.789938 2.689379 4.174822 1.111243 4.464178 4.107346 3.340094 2.174656 3.497268 2.838330 5.999069 4.695429 6.785197 6.838730 2.455927 2.347533 3.072867 4.842656 4.800457 1.780315 0.000000 3.377600 2.756382 2.776932 2.158343 4.471260 1.112963 2.158771 4.156196 5.469252 4.444031 5.117190 2.152550 4.872340 2.555892 3.413035 2.449481 2.591447 3.789430 2.490979 3.080081 5.186481 4.239867 0.000000 2.913516 3.438395 2.194903 2.851435 4.353939 2.185192 1.106876 4.731476 5.474028 2.883251 5.733971 2.798642 5.317912 4.140311 2.887931 3.996080 3.097129 2.512630 3.853480 2.692515 4.570470 4.763258 3.077647 0.000000 3.546879 3.977278 2.184765 3.511704 4.712024 2.190476 1.107653 5.480137 6.067197 4.146961 6.313642 2.801451 6.282632 3.589277 3.457009 4.051650 2.479116 2.523568 4.349257 3.852953 4.921298 4.723624 2.484916 1.770052 0.000000 2.903741 3.468887 4.334936 4.784785 2.188081 5.772483 5.469896 2.879234 1.106809 2.831701 2.187044 7.137908 3.691659 8.302863 7.507173 4.006884 4.745417 4.537758 5.421308 4.803866 2.502900 3.093041 6.055525 5.550256 6.420871 0.000000 3.542682 3.979439 4.713783 5.502341 2.185537 6.317733 6.066788 3.495832 1.107458 4.119551 2.190211 7.804265 4.562688 8.748799 8.432994 4.028903 4.716675 4.938702 6.032032 5.844055 2.535269 2.475917 6.289891 6.433569 6.876826 1.776390 0.000000 2.193798 3.550089 2.841958 4.172465 2.735726 4.565545 3.626281 4.052791 3.419210 1.106689 4.367791 5.707743 4.799537 7.069732 5.792295 4.330348 3.790181 2.583294 5.203340 3.880512 2.481119 3.729111 5.196498 3.284899 4.448364 3.016602 4.246134 0.000000 2.217042 2.916744 2.772873 2.894455 3.520791 3.381304 2.795574 3.592955 4.148747 1.103521 4.506654 4.267515 4.024774 5.729097 4.168032 3.895549 3.827288 3.017307 3.901589 2.307091 3.750740 4.358864 4.264289 2.204400 3.781360 3.866449 5.186269 1.782575 0.000000 2.210670 2.808747 3.522013 3.476084 2.856783 4.451083 4.111872 2.729662 2.836932 1.103715 3.268062 5.559818 3.178420 6.928629 5.621353 3.808053 4.360277 3.793035 4.288111 3.062688 3.187855 3.881310 5.108273 3.831749 5.156307 2.282396 3.861461 1.790812 1.775911 0.000000 4.016229 3.507463 5.467137 4.769043 3.516297 6.049130 6.366566 2.175809 2.199333 4.428109 1.105784 7.320393 2.636875 8.229403 7.854508 3.749038 5.588112 6.081197 4.894867 5.025884 4.360593 3.855969 6.108221 6.656039 7.355861 2.486531 2.559550 5.068279 5.217988 3.767983 0.000000 3.457321 2.838073 4.593949 4.236561 2.848629 5.211675 5.571611 2.157260 2.173119 4.463107 1.111737 6.588684 3.199934 7.287804 7.390861 2.548832 4.395027 5.315098 4.367230 4.856132 3.852789 2.679406 4.984709 6.134177 6.417952 3.084687 2.456583 5.114097 5.246582 4.221452 1.783753 0.000000 3.999692 2.830264 5.112135 2.644419 4.883642 4.179541 5.035118 2.154247 4.550169 3.985821 3.535440 4.810153 1.095137 5.820589 4.959693 3.603271 5.580336 5.981338 2.376074 2.409412 5.794743 5.364494 4.674556 5.025475 6.078108 4.540137 5.534100 5.061737 3.920146 3.500129 3.731335 4.143046 0.000000 4.537509 3.553327 5.937475 4.075791 4.851447 5.614969 6.286530 2.143190 3.953755 4.559529 2.756957 6.495282 1.096978 7.453416 6.754485 4.155831 6.294835 6.711983 3.890458 4.007987 5.758266 5.341557 5.930989 6.356627 7.356467 3.888819 4.714308 5.485797 4.886636 3.769880 2.403630 3.461212 1.863949 0.000000 5.745733 5.231610 4.809352 4.203751 6.924628 2.859822 3.634289 6.572822 8.006868 6.553648 7.646180 2.175095 7.046370 1.108360 3.249383 4.986829 4.652470 5.555243 4.253975 4.792382 7.500692 6.669498 2.558388 4.254271 3.245036 8.535159 8.829317 7.211294 6.069484 7.300371 8.599319 7.488244 6.574284 8.104209 0.000000 5.741819 4.777124 5.253884 3.624293 6.920454 2.861598 4.211701 5.840449 7.709872 6.548690 7.024437 2.175001 6.070814 1.108453 3.246100 4.550020 5.131308 6.207990 3.222103 4.264816 7.702181 6.698549 2.563463 4.783701 4.273639 8.240961 8.566618 7.410265 6.097872 7.062939 7.845160 6.853108 5.515730 7.050389 1.775977 0.000000 6.593277 5.892944 5.910748 4.537937 7.942877 3.544930 4.544585 7.040029 8.849448 7.116807 8.327738 2.187898 7.180558 1.103868 2.651710 5.882997 5.992262 6.686481 4.357870 4.838599 8.580095 7.857693 3.646371 4.821903 4.383333 9.240176 9.777710 7.879210 6.434751 7.723982 9.160459 8.305753 6.470205 8.191275 1.792179 1.791893 0.000000 6.129214 5.668260 5.666919 4.179373 7.661906 3.545611 4.185305 6.683053 8.470836 6.106973 8.105301 2.147332 6.613963 2.753956 1.096258 6.105290 6.184704 6.283104 4.278896 3.892710 8.180403 7.916783 4.299013 3.876550 4.310961 8.571290 9.517417 6.817867 5.172708 6.638727 8.848795 8.405530 5.756519 7.597918 3.532678 3.527748 2.424652 0.000000 4.639296 4.413372 4.396702 3.083331 6.197598 2.791050 3.085713 5.376039 6.952368 4.356025 6.756425 2.154463 5.370837 3.528055 1.096697 5.093447 5.151669 4.942503 3.555086 2.480358 6.646522 6.638904 3.844053 2.469458 3.579713 6.921692 8.024880 5.049521 3.362301 4.873983 7.484892 7.222934 4.616126 6.360906 4.190531 4.186722 3.747724 1.862686 0.000000 C15H24 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,13,10,9,11,7,5,3,4,12,8,6,2,1/CRV:1.3,3.3,11.3,12.3/rA:39CCCCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s2;s5;s1;s8s9;s6;s8;s12;s12;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0825698 0.3778371 0.3299020 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= 9591 NPrTT= 47358 LenC2= 9056 LenP2D= 30294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.02D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.758634362888 -584.877579847150 -0.118945484261 -585.128870310266 -0.251290463116 -585.129008924287 -0.000138614021 -585.133804980501 -0.004796056214 -585.134320758385 -0.000515777885 -585.134340559721 -0.000019801336 -585.134484935255 -0.000144375534 -585.134484892615 0.000000042640 -585.134485309066 -0.000000416451 -585.134485454398 -0.000000145331 -585.134485473545 -0.000000019148 -585.134485473694 -0.000000000149 -585.134485473743 -0.000000000049 -585.134485473752 -0.000000000008 -585.134485474 15 5.818020375798e+02 -3.466238175634e+03 1.244219811389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026001. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 1.77D+02 7.28D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 2.76D+01 1.51D+00. 117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 5.95D-02 2.78D-02. 117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.30D-05 3.31D-04. 48 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.04D-09 2.15D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 5.22D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.950 2.508 149.444 5.951 8.768 138.605 240.368 8.142 253.089 16.788 28.936 271.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2740.500S 2017-04-29T19:39:52.000+02:00 -9.90484 -9.90425 -9.90058 -9.89713 -9.89565 -9.88970 -9.88836 -9.88608 -9.88518 -9.88508 -9.88455 -9.88287 -9.87586 -9.87495 -9.87218 -0.77363 -0.73802 -0.70894 -0.69133 -0.66057 -0.64655 -0.61176 -0.60548 -0.59539 -0.55360 -0.54318 -0.50417 -0.48248 -0.46106 -0.44893 -0.41547 -0.41236 -0.40675 -0.39787 -0.38994 -0.37803 -0.36792 -0.36314 -0.35683 -0.34627 -0.34402 -0.33768 -0.33530 -0.31886 -0.31416 -0.31011 -0.29750 -0.29381 -0.29027 -0.28451 -0.28066 -0.27579 -0.26048 -0.24658 -0.23962 -0.20448 -0.20398 -0.01239 -0.01050 0.07754 0.08625 0.09212 0.10040 0.10469 0.11028 0.11458 0.12453 0.12830 0.13376 0.13526 0.14018 0.14382 0.14844 0.15472 0.15906 0.16332 0.16722 0.17115 0.17555 0.17674 0.18328 0.18661 0.19255 0.19600 0.19711 0.20254 0.21225 0.21386 0.21921 0.22543 0.22912 0.23351 0.23955 0.24959 0.25269 0.25876 0.26779 0.27605 0.28438 0.28876 0.29157 0.30302 0.31266 0.32518 0.33886 0.34650 0.34966 0.35805 0.36574 0.37369 0.37673 0.38500 0.39385 0.40303 0.41232 0.41870 0.42728 0.44610 0.45422 0.46037 0.46918 0.47806 0.49138 0.49426 0.50403 0.51019 0.52845 0.52890 0.54877 0.55519 0.56851 0.58107 0.59528 0.60435 0.60627 0.61472 0.65008 0.66153 0.68656 0.69482 0.74914 0.78699 0.80858 0.84048 0.86871 0.88473 0.91329 0.93737 0.94074 0.95243 0.96791 0.98015 1.00295 1.00839 1.02677 1.03159 1.05490 1.07052 1.07469 1.08956 1.09564 1.11009 1.12018 1.13595 1.14639 1.16175 1.17278 1.17725 1.19253 1.20656 1.21664 1.24801 1.25173 1.25793 1.27669 1.30508 1.33368 1.35767 1.38616 1.43592 1.49325 1.53529 1.56714 22.39895 22.49402 22.55827 22.60249 22.62598 22.63374 22.64448 22.66648 22.68701 22.69448 22.70710 22.71472 22.72250 22.74869 22.75727 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.438310 -0.190710 -0.498873 -0.567542 -0.495369 -0.114916 -0.497605 0.527442 -0.424802 -0.810977 -0.590293 0.514972 -0.790330 -0.844825 -0.745081 0.187651 0.196921 0.204807 0.216153 0.215276 0.210459 0.194095 0.179577 0.217133 0.207077 0.218897 0.202708 0.210158 0.223248 0.239528 0.216000 0.200693 0.231089 0.215887 0.224805 0.225722 0.225823 0.214037 0.212855 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C C C C C C C C C 0.438310 -0.003059 -0.097146 -0.136114 -0.090815 0.064662 -0.073394 0.527442 -0.003197 -0.138042 -0.173600 0.514972 -0.343354 -0.168476 -0.318189 0.00000 -1.27872434e-01 -2.97756606e-01 -3.45931544e-01 1.73949974e+02 2.50817740e+00 1.49444259e+02 5.95067143e+00 8.76834268e+00 1.38604933e+02 -26.4133 -7.8311 -0.0007 -0.0003 0.0004 14.8709 27.1290 65.7590 116.0981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.7517 65.4907 116.0927 122.7289 138.6895 169.9289 203.4746 211.3034 238.5014 256.4702 278.0687 286.8767 320.4083 340.1300 373.3750 394.7596 417.6733 427.0350 460.7241 480.2410 506.4157 512.9458 552.1827 581.4910 599.3153 683.4973 707.1937 744.5458 787.2741 803.1789 831.6034 853.6698 872.1811 884.2603 906.9139 924.4141 927.4758 932.1142 940.4156 960.0289 966.1677 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