Gaussian 09 GINC-KIMIK2070 CBGUSER 000199345 EM64L-G09RevD.01 2-Nov-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 214.1618999999999 0 1 AuxInfo=1/0/N:10,8,9,12,6,7,11,16,17,14,15,13,3,4,5,2,1/E:(2,3)(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2/rA:38NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8s9;s1;s2s11;s2;s3s13;s4s13;s5s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12978.inp" -scrdir="/scratch/" chk=000199345.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 000199345 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 6 7 11 12 13 32 14 35 36 15 37 38 16 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 12 28 29 30 31 14 15 16 17 33 34 1.5007 1.5007 1.4972 1.4893 1.4453 1.0271 1.4084 1.0107 1.0165 1.4211 1.0131 1.0153 1.3474 1.3501 1.5377 1.1113 1.1117 1.5381 1.1122 1.1107 1.5336 1.1089 1.1047 1.5335 1.1048 1.1091 1.1057 1.1061 1.5468 1.1125 1.1117 1.1133 1.1142 1.4213 1.4169 1.4236 1.4196 1.0935 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 12 12 13 14 14 35 15 15 37 16 1 1 1 8 8 18 1 1 1 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 1 1 1 12 12 28 2 2 2 11 11 30 2 2 14 3 3 13 4 4 13 5 5 14 5 5 15 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 11 11 13 32 32 35 36 36 37 38 38 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 14 15 15 13 16 16 13 17 17 14 33 33 15 34 34 111.1303 110.8975 111.0175 114.5583 111.2567 110.8477 115.7931 115.3623 112.0953 114.579 115.0821 110.6701 118.6871 109.7331 112.7535 107.8484 109.8375 109.506 107.0716 109.7029 107.722 112.8306 109.2947 109.8873 107.3037 111.0308 109.3013 109.719 109.5605 110.6138 106.5033 111.1988 109.6577 109.2182 110.6118 109.5599 106.472 109.8584 110.1591 110.2367 110.1447 110.2405 106.1436 107.7006 109.9066 113.4137 108.5926 110.7756 106.3722 114.5713 106.9718 109.3486 110.6459 109.0362 105.9013 117.9254 123.884 118.0206 121.57 119.7712 118.5281 121.2032 119.7043 118.9055 123.0004 116.2951 120.7044 122.8431 116.1382 121.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 13 32 32 32 12 12 32 32 35 35 36 36 37 37 38 38 17 17 16 16 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 28 28 28 29 29 29 2 2 15 15 2 2 14 14 3 3 13 13 4 4 13 13 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 3 3 3 3 4 4 4 4 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 18 19 8 18 19 9 20 21 9 20 21 12 28 29 12 28 29 11 30 31 11 30 31 14 15 14 15 13 16 13 16 13 17 13 17 14 33 15 34 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 2 30 31 2 30 31 2 30 31 3 16 3 16 4 17 4 17 5 33 5 33 5 34 5 34 60.0055 -62.7729 179.2262 -175.9981 61.2235 -56.7774 -59.7961 -178.671 63.0783 176.2757 57.4008 -60.8499 87.5968 -154.2699 -35.3558 -148.3424 -30.2091 88.705 -66.899 170.0833 55.83 59.7997 -63.2179 -177.4712 -86.8931 97.9489 146.1977 -28.9603 -156.6969 27.5203 -22.9546 161.2625 -169.7283 15.2967 -39.7382 145.2869 -0.6773 179.1967 -0.231 179.3028 -57.5803 63.3978 179.8382 66.907 -172.1149 -55.6745 -175.7779 -54.7998 61.6406 57.288 179.9377 -63.7419 175.1887 -62.1616 54.1588 -67.3102 55.3395 171.6599 55.2143 176.7248 -66.4662 -65.611 55.8995 172.7085 177.2764 -61.2132 55.5958 -55.1222 -176.6413 66.5562 -177.2201 61.2608 -55.5417 65.7071 -55.812 -172.6145 -166.0555 -45.0396 71.0468 74.968 -164.0161 -47.9297 -41.5001 79.5157 -164.3978 9.1809 -174.9854 -175.3719 0.4618 -1.1545 173.8598 -176.3082 -1.2939 176.4641 -3.4046 0.5534 -179.3152 176.3221 -3.1894 1.2316 -178.28 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9299 LenP2D= 30031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.06D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00368 0.00428 0.00491 0.00540 0.00612 0.00745 0.01305 0.01366 0.01490 0.01635 0.01685 0.01749 0.01794 0.01838 0.01881 0.01965 0.02018 0.02131 0.02243 0.02290 0.02884 0.03382 0.03933 0.04091 0.04227 0.04310 0.04447 0.04894 0.04989 0.05386 0.05472 0.05562 0.05829 0.06063 0.06611 0.07890 0.07939 0.07964 0.08425 0.08861 0.09039 0.09131 0.09250 0.09861 0.11966 0.12365 0.12561 0.12875 0.14292 0.15060 0.15163 0.15782 0.15947 0.15988 0.15999 0.16008 0.16088 0.18558 0.18891 0.21260 0.22461 0.23102 0.23255 0.23672 0.24198 0.25007 0.25304 0.27455 0.27759 0.27974 0.28260 0.28724 0.29718 0.31320 0.31804 0.32069 0.32277 0.32300 0.32355 0.32400 0.32426 0.32470 0.32545 0.32703 0.32726 0.33014 0.33064 0.33153 0.33165 0.33295 0.34429 0.34503 0.36049 0.39243 0.39990 0.41074 0.42116 0.42574 0.43245 0.44097 0.44351 0.44945 0.45443 0.45657 0.47894 0.53050 0.54461 RFO step: Lambda=-9.95118207D-08. 1 2 0.00105242 0.00000076 0.00000286 0.00000283 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 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 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 2.80656 2.80854 2.79171 2.80338 2.71186 1.93750 2.63241 1.92022 1.92716 2.64780 1.92141 1.92483 2.56913 2.56713 2.91483 2.12430 2.08847 2.91499 2.08948 2.12267 2.92075 2.09190 2.09232 2.92142 2.09206 2.09212 2.09075 2.09778 2.93656 2.09103 2.12801 2.09102 2.08657 2.70037 2.69615 2.69404 2.69693 2.07361 2.07448 1.94346 1.97414 1.98039 2.08766 2.00504 2.01101 2.09519 2.04500 2.08178 2.07727 2.08999 2.05305 2.06977 1.94073 1.93077 1.90193 1.90317 1.91584 1.87006 1.93591 1.88955 1.94121 1.92084 1.90080 1.87458 1.93154 1.89724 1.90924 1.91260 1.93191 1.88027 1.93406 1.90914 1.89558 1.93227 1.91140 1.88024 1.92084 1.92987 1.90799 1.92913 1.90859 1.86649 1.96273 1.89392 1.95224 1.87970 1.90255 1.86892 1.98748 1.88903 1.89996 1.92526 1.88461 1.87422 2.07289 2.14499 2.06464 2.07847 2.13430 2.07039 2.10517 2.11043 2.06737 2.14503 2.03684 2.10113 2.14849 2.03630 2.09828 1.02999 -1.08752 -3.13912 -2.99862 1.16705 -0.88456 -1.02953 -3.13872 1.08882 3.00239 0.89321 -1.16244 1.38146 -2.82421 -0.76632 -2.66622 -0.58870 1.46919 -1.27945 2.85602 0.82410 1.22519 -0.92251 -2.95444 -1.36582 1.81567 2.41479 -0.68690 -3.02608 0.10845 -0.25567 2.87886 -3.11904 0.04536 -0.35953 2.80487 -0.01265 -3.13368 -0.01831 3.13897 -0.98473 1.11653 -3.11782 1.14885 -3.03307 -0.98424 -3.09063 -0.98936 1.05947 0.98776 3.12287 -1.11252 3.07835 -1.06972 0.97808 -1.15417 0.98094 3.02873 0.93865 3.07493 -1.15787 -1.15343 0.98285 3.03324 3.05841 -1.08850 0.96189 -0.94236 -3.07907 1.15380 -3.06393 1.08254 -0.96777 1.14848 -0.98824 -3.03855 3.13601 -1.01937 1.02387 1.05019 -3.10519 -1.06195 -0.97180 1.15601 -3.08394 0.00229 -3.13250 3.10583 -0.02896 -0.01671 3.10263 -3.11858 0.00076 -3.09813 0.02217 0.03643 -3.12645 -3.13984 -0.01447 0.02408 -3.13374 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00001 -0.00017 0.00014 0.00002 0.00018 -0.00018 0.00003 0.00023 0.00013 -0.00025 -0.00011 0.00013 -0.00015 -0.00012 0.00015 -0.00003 -0.00013 0.00008 0.00005 0.00009 -0.00008 -0.00001 -0.00006 -0.00008 0.00013 0.00000 -0.00004 0.00003 -0.00009 -0.00009 0.00001 0.00043 0.00044 0.00054 0.00013 0.00013 0.00011 -0.00024 -0.00024 -0.00025 -0.00013 0.00009 0.00022 0.00030 0.00051 0.00065 -0.00087 -0.00098 -0.00074 -0.00079 -0.00090 -0.00065 -0.00041 -0.00048 -0.00048 -0.00054 0.00073 0.00082 -0.00043 -0.00033 -0.00003 -0.00035 0.00097 0.00065 -0.00005 -0.00003 0.00016 0.00020 0.00003 0.00001 0.00005 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00008 -0.00008 -0.00006 -0.00001 -0.00001 0.00001 -0.00009 -0.00008 -0.00006 0.00007 -0.00003 -0.00002 0.00011 0.00001 0.00002 0.00014 0.00004 0.00004 -0.00007 0.00001 0.00001 -0.00015 -0.00007 -0.00006 -0.00013 -0.00004 -0.00004 0.00004 0.00029 0.00012 -0.00016 0.00009 -0.00007 -0.00019 0.00006 -0.00011 -0.00011 -0.00020 -0.00004 -0.00014 -0.00002 0.00030 -0.00008 0.00024 -0.00005 -0.00008 0.00004 0.00001 0.00006 0.00002 -0.00026 -0.00030 -0.00006 0.00002 0.00010 0.00001 0.00003 -0.00003 0.00012 -0.00003 0.00007 -0.00006 -0.00007 -0.00006 0.00008 -0.00005 0.00001 -0.00004 0.00005 0.00002 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00002 -0.00004 -0.00007 0.00003 -0.00008 0.00008 -0.00004 0.00011 0.00001 -0.00017 -0.00001 -0.00002 -0.00001 0.00010 0.00015 0.00044 -0.00037 0.00003 -0.00003 -0.00012 -0.00069 -0.00003 0.00001 -0.00004 0.00006 0.00004 -0.00004 0.00007 -0.00002 -0.00004 0.00011 -0.00008 -0.00004 0.00009 0.00007 -0.00005 -0.00004 -0.00004 -0.00003 0.00002 0.00008 -0.00003 -0.00005 0.00001 0.00004 0.00010 -0.00005 -0.00005 -0.00004 0.00002 0.00004 -0.00008 0.00003 -0.00004 0.00002 0.00003 -0.00021 0.00016 0.00004 0.00022 -0.00020 0.00001 -0.00002 0.00042 -0.00027 -0.00020 0.00023 -0.00017 -0.00009 0.00008 0.00001 -0.00028 0.00025 0.00003 0.00004 0.00003 -0.00006 -0.00005 -0.00015 0.00020 0.00003 -0.00011 0.00008 0.00006 0.00009 0.00016 0.00088 0.00091 0.00099 0.00005 0.00007 0.00002 -0.00062 -0.00060 -0.00065 0.00001 0.00026 0.00040 0.00068 0.00093 0.00106 -0.00113 -0.00117 -0.00105 -0.00171 -0.00174 -0.00163 -0.00022 -0.00046 0.00034 0.00010 0.00140 0.00172 -0.00105 -0.00074 -0.00021 -0.00049 -0.00013 -0.00041 0.00000 -0.00029 0.00018 0.00016 -0.00002 -0.00007 0.00001 0.00001 -0.00003 0.00004 -0.00005 -0.00009 -0.00002 -0.00017 -0.00014 -0.00010 -0.00011 -0.00008 -0.00004 -0.00020 -0.00018 -0.00014 -0.00001 -0.00009 -0.00008 0.00000 -0.00008 -0.00007 0.00004 -0.00004 -0.00003 0.00008 0.00018 0.00015 -0.00003 0.00007 0.00004 0.00001 0.00011 0.00008 0.00031 0.00069 0.00051 0.00010 0.00048 0.00030 0.00007 0.00045 0.00027 0.00020 -0.00010 0.00043 0.00012 0.00000 0.00027 -0.00024 0.00004 -0.00047 -0.00017 -0.00015 0.00014 0.00008 0.00009 -0.00020 -0.00018 2.80650 2.80856 2.79181 2.80339 2.71189 1.93746 2.63253 1.92019 1.92722 2.64774 1.92135 1.92477 2.56920 2.56707 2.91484 2.12426 2.08852 2.91502 2.08950 2.12262 2.92079 2.09188 2.09233 2.92146 2.09207 2.09210 2.09073 2.09774 2.93649 2.09106 2.12794 2.09110 2.08654 2.70048 2.69616 2.69388 2.69692 2.07359 2.07448 1.94356 1.97429 1.98083 2.08729 2.00507 2.01099 2.09507 2.04431 2.08175 2.07728 2.08995 2.05311 2.06982 1.94068 1.93084 1.90191 1.90314 1.91595 1.86997 1.93587 1.88964 1.94128 1.92079 1.90076 1.87454 1.93152 1.89726 1.90932 1.91256 1.93186 1.88028 1.93410 1.90923 1.89552 1.93222 1.91136 1.88025 1.92088 1.92979 1.90801 1.92909 1.90861 1.86652 1.96252 1.89408 1.95228 1.87992 1.90236 1.86893 1.98746 1.88945 1.89969 1.92506 1.88484 1.87405 2.07280 2.14507 2.06465 2.07819 2.13455 2.07042 2.10520 2.11046 2.06731 2.14498 2.03670 2.10133 2.14852 2.03620 2.09836 1.03006 -1.08743 -3.13896 -2.99774 1.16796 -0.88357 -1.02949 -3.13865 1.08884 3.00177 0.89260 -1.16309 1.38147 -2.82395 -0.76592 -2.66554 -0.58777 1.47025 -1.28059 2.85485 0.82305 1.22349 -0.92426 -2.95606 -1.36604 1.81522 2.41512 -0.68680 -3.02468 0.11017 -0.25672 2.87812 -3.11925 0.04487 -0.35966 2.80446 -0.01265 -3.13397 -0.01813 3.13913 -0.98476 1.11647 -3.11781 1.14886 -3.03311 -0.98420 -3.09067 -0.98945 1.05946 0.98759 3.12273 -1.11262 3.07825 -1.06980 0.97804 -1.15438 0.98076 3.02860 0.93865 3.07484 -1.15795 -1.15342 0.98277 3.03317 3.05845 -1.08854 0.96186 -0.94228 -3.07889 1.15396 -3.06396 1.08261 -0.96773 1.14848 -0.98813 -3.03847 3.13633 -1.01867 1.02438 1.05029 -3.10471 -1.06165 -0.97172 1.15646 -3.08367 0.00249 -3.13261 3.10626 -0.02884 -0.01671 3.10290 -3.11881 0.00080 -3.09859 0.02200 0.03628 -3.12631 -3.13976 -0.01438 0.02388 -3.13392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.004218 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.112338e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 6 7 11 12 13 32 14 35 36 15 37 38 16 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 12 28 29 30 31 14 15 16 17 33 34 1.4852 1.4862 1.4773 1.4835 1.4351 1.0253 1.393 1.0161 1.0198 1.4012 1.0168 1.0186 1.3595 1.3585 1.5425 1.1241 1.1052 1.5425 1.1057 1.1233 1.5456 1.107 1.1072 1.5459 1.1071 1.1071 1.1064 1.1101 1.554 1.1065 1.1261 1.1065 1.1042 1.429 1.4267 1.4256 1.4272 1.0973 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 12 12 13 14 14 35 15 15 37 16 1 1 1 8 8 18 1 1 1 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 1 1 1 12 12 28 2 2 2 11 11 30 2 2 14 3 3 13 4 4 13 5 5 14 5 5 15 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 11 11 13 32 32 35 36 36 37 38 38 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 14 15 15 13 16 16 13 17 17 14 33 33 15 34 34 111.3522 113.1101 113.468 119.614 114.8802 115.2226 120.0456 117.1697 119.2774 119.0191 119.7475 117.6311 118.5892 111.1954 110.6253 108.9728 109.0438 109.7695 107.1463 110.9195 108.2631 111.2234 110.0558 108.9079 107.4056 110.6692 108.7038 109.3912 109.5837 110.6905 107.7315 110.8133 109.3856 108.6085 110.7109 109.5153 107.7298 110.056 110.5734 109.3196 110.531 109.3541 106.942 112.456 108.5139 111.8551 107.6988 109.0084 107.0814 113.8742 108.2332 108.8597 110.3095 107.9801 107.3848 118.768 122.8989 118.295 119.0876 122.2866 118.6247 120.6171 120.9187 118.4517 122.901 116.7026 120.3858 123.0995 116.6715 120.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 13 32 32 32 12 12 32 32 35 35 36 36 37 37 38 38 17 17 16 16 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 28 28 28 29 29 29 2 2 15 15 2 2 14 14 3 3 13 13 4 4 13 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 3 3 3 3 4 4 4 4 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 18 19 8 18 19 9 20 21 9 20 21 12 28 29 12 28 29 11 30 31 11 30 31 14 15 14 15 13 16 13 16 13 17 13 17 14 33 15 34 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 2 30 31 2 30 31 2 30 31 3 16 3 16 4 17 4 17 5 33 5 33 5 34 5 59.0144 -62.3102 -179.8586 -171.8084 66.867 -50.6813 -58.9879 -179.8354 62.3847 172.0245 51.177 -66.6029 79.1517 -161.8152 -43.9068 -152.7629 -33.7297 84.1786 -73.3073 163.6381 47.2175 70.1985 -52.8561 -169.2768 -78.2559 104.0305 138.3571 -39.3566 -173.3814 6.2138 -14.6487 164.9466 -178.7077 2.5991 -20.5996 160.7072 -0.7248 -179.5468 -1.0493 179.8499 -56.421 63.9726 -178.6378 65.8241 -173.7823 -56.3926 -177.0799 -56.6863 60.7034 56.5944 178.9274 -63.7426 176.3766 -61.2904 56.0396 -66.1293 56.2036 173.5337 53.7809 176.1804 -66.341 -66.0864 56.3131 173.7917 175.2342 -62.3663 55.1123 -53.993 -176.4175 66.1081 -175.5502 62.0252 -55.4492 65.8028 -56.6218 -174.0962 179.6802 -58.4055 58.6634 60.1716 -177.9141 -60.8452 -55.6799 66.2344 -176.6966 0.131 -179.4792 177.9509 -1.6593 -0.9574 177.7675 -178.6813 0.0437 -177.5096 1.2705 2.0875 -179.1325 -179.8993 -0.8292 1.3798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:10,8,9,12,6,7,11,16,17,14,15,13,3,4,5,2,1/E:(2,3)(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2/rA:38NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8s9;s1;s2s11;s2;s3s13;s4s13;s5s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.806608 0.000000 5.516892 2.843491 0.000000 4.842843 2.959022 4.939884 0.000000 6.784867 4.279690 3.700137 3.709718 0.000000 1.500722 4.391027 6.493017 5.418609 7.882517 0.000000 1.500654 4.985856 6.463408 5.405388 7.216096 2.475445 0.000000 2.484975 5.775074 7.593331 6.926213 9.223284 1.537725 2.930324 0.000000 2.484761 6.246756 7.570060 6.915452 8.653690 2.927712 1.538090 2.510255 0.000000 2.934169 6.662635 8.344148 7.392822 9.596047 2.531647 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2.523434 2.481197 3.842593 4.358095 0.000000 2.761729 6.294873 7.075488 7.359004 8.356679 3.342770 2.166801 2.817260 1.107103 2.181545 4.085175 4.927148 6.738186 7.121843 7.260733 7.914023 8.060128 4.040321 4.160649 2.477460 3.090733 2.652943 3.841045 1.788230 0.000000 3.942672 7.721659 8.950021 8.820859 10.476256 3.504764 3.506463 2.194254 2.194026 1.106375 5.399234 6.297225 8.484843 9.076023 9.006015 10.042016 10.005769 3.842509 4.345803 4.349646 3.843298 2.505446 2.561030 2.558742 2.506051 0.000000 3.378652 7.074045 8.788246 7.756822 9.935354 2.829337 2.830884 2.180929 2.181687 1.110095 4.632618 5.793004 7.864891 8.700671 8.186445 9.674023 9.258731 2.657048 3.836446 3.842955 2.660001 3.094140 2.497542 2.500755 3.094400 1.781058 0.000000 2.108312 2.780794 4.460170 3.170406 4.844451 3.392055 2.537555 4.601463 3.990256 4.857786 1.106525 2.164414 2.953735 3.872821 3.162595 4.697193 4.180249 3.679661 3.713421 2.241111 2.878670 4.816582 5.507975 4.618479 4.202585 5.863639 5.119086 0.000000 2.165438 2.775129 5.241894 3.297394 5.994101 2.654940 2.975547 4.152892 4.369924 4.689410 1.126097 2.196086 3.585722 4.794015 3.812934 5.844814 5.122138 2.537881 2.800887 3.304200 2.894688 4.643064 4.778990 5.104627 4.843397 5.777338 4.701828 1.795689 0.000000 2.778120 2.110054 3.834051 4.614303 6.171968 2.919570 4.231486 4.144757 5.180519 5.290300 2.198367 1.106521 3.409237 4.099377 4.468271 5.475837 5.750103 3.515573 2.198262 4.569461 4.713884 4.094315 4.664883 6.196360 5.180620 6.173868 5.716860 3.089904 2.575275 0.000000 2.742764 2.116340 2.741830 4.453176 5.032676 3.620129 3.920595 4.628217 4.871028 5.454026 2.166398 1.104167 2.716180 2.986633 3.873793 4.228203 4.878028 4.401477 3.320445 3.849139 4.667800 4.351556 5.442615 5.796451 4.616277 6.278221 6.060296 2.472608 3.095798 1.781482 0.000000 4.253013 1.025280 3.668422 2.732923 4.819565 4.694087 5.379225 6.162960 6.714456 7.055404 2.908553 2.128792 2.089153 3.273796 2.753766 4.474415 4.121251 4.842994 4.210622 5.432388 5.544741 6.325911 6.688073 7.549076 6.884760 8.071196 7.244701 3.269215 2.725886 2.429309 3.004604 0.000000 7.130831 4.655333 2.734629 5.285331 2.095976 8.319241 7.737381 9.343506 8.809535 9.852926 6.150361 5.360412 3.456476 2.195235 3.885376 1.097308 3.314469 8.918256 8.112869 7.040309 8.356826 9.015790 10.245592 9.397444 8.429854 10.642022 10.422201 5.584709 6.806319 6.204448 4.848314 5.418117 0.000000 6.890769 4.699178 5.273566 2.711594 2.095070 8.060555 7.103062 9.376966 8.538967 9.583026 5.603998 5.649111 3.453365 3.881357 2.195244 3.314872 1.097769 8.143900 8.133786 6.410540 7.156982 9.538239 10.229230 8.880612 8.670926 10.577711 9.720322 4.790237 5.667091 6.633698 5.838892 4.891765 4.186015 0.000000 6.276314 3.809024 1.016137 5.784775 4.036927 7.171907 7.256259 8.081463 8.155747 8.904912 5.486034 4.233700 3.355125 2.095341 4.539367 2.685435 4.758877 7.933616 6.712462 6.852565 8.017418 7.593843 8.853227 8.969766 7.672468 9.620607 9.590508 5.359252 6.232197 4.726704 3.574306 4.654968 2.526315 5.834002 0.000000 5.117530 2.402163 1.019808 4.958822 4.501133 5.797163 6.309285 6.830087 7.280711 7.813048 4.259367 2.805693 2.590361 2.068299 3.999040 3.354540 4.732070 6.495267 5.206599 6.132839 6.981103 6.455069 7.497619 8.195333 6.947650 8.599087 8.414596 4.423310 4.880753 3.106251 2.418425 3.186931 3.726336 5.817763 1.756727 0.000000 5.744833 3.936286 5.774350 1.016769 4.004182 6.629106 6.006775 8.065319 7.544411 8.312203 4.397026 4.777188 3.369088 4.542311 2.092666 4.745639 2.649412 6.431547 6.727794 5.629675 5.763774 8.466627 8.764270 7.930310 7.944036 9.388768 8.232042 3.848226 4.004943 5.585515 5.395212 3.709753 5.818117 2.466915 6.623761 5.920871 0.000000 4.314679 2.630685 5.039334 1.018576 4.529686 5.035234 4.856986 6.526441 6.384357 6.960006 2.912269 3.279344 2.681513 4.089270 2.101668 4.796665 3.360629 4.863519 5.038365 4.722967 4.677697 6.935594 7.163211 6.943367 6.791811 8.049877 6.918991 2.707461 2.389336 3.963138 4.092405 2.300176 5.885184 3.695005 6.008514 4.931528 1.741248 0.000000 0.9339207 0.1954974 0.1871313 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9276 LenP2D= 29908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.03D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -742.321480676324 -742.402964594505 -0.081483918181 -742.596703933599 -0.193739339094 -742.600797579028 -0.004093645429 -742.613756522210 -0.012958943182 -742.614786335946 -0.001029813736 -742.614840520794 -0.000054184848 -742.614847438348 -0.000006917554 -742.614986335222 -0.000138896874 -742.614986210197 0.000000125025 -742.614986631681 -0.000000421484 -742.614986718274 -0.000000086593 -742.614986735131 -0.000000016857 -742.614986735561 -0.000000000430 -742.614986735564 -0.000000000003 -742.614986735592 -0.000000000028 -742.614986736 16 7.390895572219e+02 -4.162063737672e+03 1.463075640927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82267419e+00 -1.85407840e-01 -7.82521575e-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 7 7 7 7 7 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 0.005501789 -0.021328495 -0.000461515 0.001451363 -0.005665747 0.010418245 0.001037841 -0.007921561 -0.009882788 -0.000623089 0.007166589 0.006719011 0.008269362 -0.003743493 0.004883025 0.002780971 0.014644214 0.002531284 0.000938458 0.012848981 0.004060287 -0.002002072 0.003570542 -0.005755884 -0.000769492 -0.000136043 0.007098222 -0.006059295 0.000863539 0.000768872 -0.005256413 0.015685539 0.009728735 0.000202262 0.010771674 -0.006473228 0.001589295 0.009360968 -0.006791786 0.000471899 0.006322187 0.011402299 0.003106536 -0.010300120 -0.005889002 -0.002579405 0.004609566 -0.000272661 -0.000870186 -0.001334655 -0.000940324 0.000880050 -0.006073386 0.001314995 -0.001100832 -0.002402859 0.001960298 -0.001215115 -0.001024730 -0.003461854 -0.000182498 -0.004929198 -0.003225658 0.001600105 -0.001307667 0.000623309 -0.000471384 -0.001251139 -0.001961304 -0.000154976 -0.001857752 0.001233387 0.001432925 -0.000797516 -0.001589955 -0.000749393 0.000457619 0.000135857 0.001282373 -0.002394776 -0.000760259 -0.003435036 0.001255686 -0.002305191 -0.004551531 -0.002918900 -0.005597858 0.000044114 -0.003855319 0.003633676 0.000398022 -0.005653828 -0.004148849 0.000173380 -0.000009423 -0.004498023 0.000733037 0.002898840 0.000673367 -0.000803634 -0.003802333 -0.000122942 0.007275236 0.006087445 0.008081470 -0.007949702 -0.002117600 -0.005700263 0.007191112 -0.008610446 0.000308182 -0.007586076 0.002893596 -0.005735174 0.021328495 0.005435222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.625170923966 -742.625199835924 -0.000028911958 -742.625199740569 0.000000095356 -742.625199994528 -0.000000253960 -742.625200008037 -0.000000013509 -742.625200014519 -0.000000006482 -742.625200014651 -0.000000000133 -742.625200014676 -0.000000000025 -742.625200015 8 7.388572765700e+02 -4.149465592237e+03 1.457090689609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.004949 -13.999918 -13.996538 -13.988491 -13.973425 -9.940410 -9.937317 -9.925481 -9.925293 -9.920171 -9.918144 -9.916385 -9.901342 -9.900330 -9.891497 -9.891314 -9.889640 -0.863771 -0.842280 -0.829238 -0.826254 -0.805975 -0.721660 -0.688362 -0.678512 -0.651573 -0.647199 -0.585612 -0.560059 -0.559467 -0.550754 -0.532799 -0.494274 -0.489534 -0.475160 -0.467105 -0.446918 -0.437732 -0.422003 -0.409440 -0.407390 -0.400065 -0.393330 -0.385509 -0.373217 -0.369361 -0.356669 -0.353170 -0.345419 -0.338920 -0.328707 -0.323694 -0.305019 -0.301527 -0.289633 -0.281521 -0.274218 -0.271153 -0.266173 -0.209444 -0.179502 -0.168596 -0.161965 -0.159395 -0.026181 -0.000671 0.034922 0.066326 0.081526 0.082392 0.091703 0.098503 0.100546 0.104677 0.109948 0.118480 0.122369 0.123671 0.125990 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1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.15938 0.83089 0.82735 0.76487 0.89667 1.16658 0.95035 0.04574 0.34931 0.08417 1.15917 0.83122 0.81175 0.76474 0.93824 1.18060 0.97269 0.14936 0.44674 0.19389 1.15905 0.83136 0.81275 0.76815 1.13049 0.94862 1.07144 0.42621 0.18299 0.34084 1.15905 0.83136 0.81120 0.77001 1.04412 0.95677 1.14643 0.32011 0.19680 0.44860 1.15976 0.83038 0.89085 0.72356 0.99843 0.93424 0.98786 0.29094 -0.10359 0.28314 1.17435 0.81419 0.73140 0.62929 0.85993 0.92335 0.84191 0.06651 0.19961 0.11914 1.17436 0.81421 0.73240 0.62706 0.89933 0.86715 0.85524 0.12437 0.15808 0.12138 1.17429 0.81423 0.72413 0.62376 0.87010 0.89745 0.89169 0.08618 0.17422 0.13923 1.17429 0.81423 0.72426 0.62211 0.85914 0.91614 0.88381 0.05934 0.18547 0.14860 1.17431 0.81428 0.72422 0.61312 0.88881 0.89905 0.86536 0.16937 0.16761 0.08326 1.17437 0.81413 0.73521 0.62030 0.81199 0.88151 0.92838 0.04246 0.14048 0.16431 1.17436 0.81413 0.73160 0.64217 0.77935 0.89872 0.94072 0.07958 0.14334 0.23586 1.17424 0.81413 0.74647 0.30584 0.85323 0.91309 0.84332 0.08776 -0.01622 0.08199 1.17440 0.81394 0.76459 0.35209 0.85042 0.84330 0.87511 0.04047 -0.04386 0.03403 1.17440 0.81395 0.76234 0.35665 0.86858 0.86387 0.83709 0.03371 -0.05247 0.05102 1.17427 0.81423 0.74815 0.50832 0.86588 0.88663 0.87331 0.22332 0.17540 0.21641 1.17427 0.81422 0.74796 0.51063 0.86423 0.90831 0.85332 0.21784 0.16847 0.22867 0.50997 0.31990 0.51925 0.27663 0.51725 0.26488 0.51068 0.32324 0.51206 0.28124 0.51385 0.29482 0.51373 0.29333 0.51196 0.28199 0.51551 0.26888 0.51303 0.29857 0.51488 0.25305 0.51134 0.34632 0.51756 0.26707 0.51170 0.23782 0.50024 0.22881 0.51642 0.25925 0.51638 0.26234 0.49677 0.20647 0.48858 0.18297 0.49589 0.20358 0.49452 0.21200 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 N N N N N 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 -0.075318 -0.448393 -0.671907 -0.684442 0.004424 -0.359694 -0.373582 -0.395285 -0.387374 -0.399390 -0.313145 -0.439833 0.196155 0.295504 0.290867 -0.485935 -0.487923 0.170138 0.204118 0.217862 0.166075 0.206696 0.191329 0.192943 0.206052 0.215606 0.188400 0.232067 0.142340 0.215376 0.250481 0.270952 0.224334 0.221281 0.296759 0.328448 0.300535 0.293480 0.00000 -1.71326620e+00 -1.91745521e-01 -1.24261271e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3547 -0.4874 -3.1584 5.4015 -120.2437 -87.1335 -105.8022 5.0108 -6.6183 1.4053 -15.8505 17.2596 -1.4091 5.0108 -6.6183 1.4053 -72.1735 10.8846 -20.5374 65.0831 19.8799 -31.6063 -9.5947 5.6414 -1.2213 9.3968 -6986.0191 -740.6028 -739.4230 9.1585 -278.4821 -39.8515 42.5952 -162.8888 40.1168 -1111.9644 -1303.5908 -278.1080 39.2994 -11.9439 -1.4500 0 -742.6252 9.466E-9 2.157E-5 -11.7844844,12.8320966,-1.0476122,3.7254354,-4.9205086,1.0448293 C01 [X(C12H21N5)] -1.7132662 -0.1917455 -1.2426127 @ -0.000002034 -0.000050897 -0.000026725 0.000016089 0.000012009 -0.000037446 -0.000037720 0.000058204 0.000034910 -0.000017748 -0.000013524 0.000031373 -0.000001461 -0.000050287 -0.000010745 0.000009130 -0.000004705 0.000032112 -0.000006370 0.000027766 -0.000015786 -0.000003835 0.000015093 -0.000012826 -0.000001684 -0.000004683 0.000016405 -0.000006270 -0.000009089 -0.000004574 -0.000017324 0.000016499 -0.000005046 0.000003088 -0.000039133 0.000007677 -0.000016294 -0.000024393 -0.000005395 0.000085831 -0.000012134 0.000051182 -0.000005391 -0.000034209 -0.000038188 -0.000047504 0.000056182 -0.000042961 -0.000003373 0.000008864 0.000023013 -0.000001691 0.000018255 -0.000000945 0.000013070 -0.000001565 -0.000013709 -0.000004906 -0.000003391 0.000007864 -0.000002436 0.000015692 0.000015189 0.000000293 -0.000001361 -0.000003260 -0.000006874 0.000005636 -0.000001908 -0.000011594 0.000007878 0.000003896 0.000002428 -0.000001755 -0.000007683 0.000001885 0.000009931 -0.000003842 -0.000000325 0.000016247 0.000004067 0.000013467 -0.000010458 -0.000002355 0.000012965 0.000027589 0.000002344 -0.000036426 0.000017599 0.000004337 0.000018393 0.000002076 -0.000018273 0.000001426 -0.000003546 0.000020351 0.000008013 -0.000020014 0.000010972 0.000000148 0.000001010 0.000012193 0.000008576 -0.000020314 -0.000014969 0.000011048 -0.000037127 -0.000019258 -0.000002062 0.000024127 -0.000006607 0.000027472 0.000001927 0.000014616 214.1618999999999 AuxInfo=1/0/N:10,8,9,12,6,7,11,16,17,14,15,13,3,4,5,2,1/E:(2,3)(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2/rA:38NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8s9;s1;s2s11;s2;s3s13;s4s13;s5s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000199345 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H21N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:10,8,9,12,6,7,11,16,17,14,15,13,3,4,5,2,1/E:(2,3)(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2/rA:38NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8s9;s1;s2s11;s2;s3s13;s4s13;s5s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13668.inp" -scrdir="/scratch/" chk=000199345-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 000199345 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 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| 0.000293 0.000075 0.079659 0.028033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.8924149207 212 492 212 64 64 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 38 38 38 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 0 214.1618999999999 AuxInfo=1/0/N:10,8,9,12,6,7,11,16,17,14,15,13,3,4,5,2,1/E:(2,3)(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2/rA:38NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8s9;s1;s2s11;s2;s3s13;s4s13;s5s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.847014 0.000000 5.435928 2.797117 0.000000 5.033770 2.919878 4.887798 0.000000 6.776785 4.285399 3.719310 3.717783 0.000000 1.485167 4.517915 6.322066 5.903033 8.009605 0.000000 1.486215 4.977580 6.459098 5.497537 7.197967 2.453954 0.000000 2.498280 5.894065 7.336184 7.362779 9.209539 1.542464 2.934529 0.000000 2.495083 6.262461 7.455436 7.030030 8.487434 2.929240 1.542549 2.533312 0.000000 2.946881 6.748126 8.168792 7.747537 9.568163 2.539891 2.542460 1.545596 1.545950 0.000000 1.477311 2.545889 4.545417 3.611977 5.588829 2.471942 2.477907 3.828989 3.830404 4.368098 0.000000 2.520123 1.483485 3.281207 3.812296 5.191421 3.198852 3.806933 4.477065 4.941170 5.364448 1.553960 0.000000 4.575915 1.435055 2.432666 2.456641 2.851252 5.547325 5.426017 6.870663 6.767673 7.519045 3.243220 2.522718 0.000000 5.335177 2.464785 1.393011 3.743019 2.446694 6.379904 6.174510 7.540498 7.359224 8.203969 4.216768 3.275749 1.428973 0.000000 5.123818 2.513794 3.722749 1.401155 2.449421 6.163515 5.682553 7.543712 7.141472 7.989238 3.723743 3.536833 1.426742 2.451604 0.000000 6.377214 3.761789 2.468697 4.188916 1.359524 7.556296 6.991888 8.681971 8.176682 9.186336 5.278893 4.574615 2.454850 1.425628 2.788481 0.000000 6.229521 3.791772 4.176506 2.460679 1.358464 7.399179 6.607238 8.703384 8.016805 9.027206 4.928678 4.765075 2.452041 2.784015 1.427154 2.336938 0.000000 2.155362 4.875632 7.023042 5.810503 8.369918 1.124132 2.745338 2.185040 3.352863 2.826275 2.808265 3.766477 5.908864 6.922345 6.321180 8.067112 7.597180 0.000000 2.120000 4.088197 5.870572 5.903560 7.945003 1.105172 3.404817 2.180316 3.929653 3.498229 2.648820 2.825373 5.295903 6.085041 6.087276 7.373705 7.387260 1.793768 0.000000 2.112199 4.911109 6.108056 5.180902 6.461831 3.399114 1.105707 3.931386 2.184462 3.502706 2.648817 3.901506 5.064015 5.696135 5.211837 6.331731 5.948698 3.742625 4.218265 0.000000 2.163154 5.329364 7.156714 5.385519 7.564721 2.754877 1.123267 3.362314 2.182690 2.829458 2.821697 4.323521 5.795877 6.729842 5.837283 7.520888 6.796759 2.567458 3.754729 1.796487 0.000000 2.769287 5.915096 6.948028 7.696041 9.126217 2.167879 3.352759 1.106983 2.820565 2.182028 4.088145 4.443143 6.850762 7.321986 7.678929 8.462914 8.778131 3.093629 2.478270 4.165363 4.052349 0.000000 3.447856 6.542255 8.100814 8.060576 10.110947 2.176962 3.930111 1.107210 3.502232 2.196374 4.637528 5.186337 7.641698 8.362045 8.331596 9.567926 9.559264 2.485058 2.515064 4.973317 4.169416 1.788266 0.000000 3.445824 7.108892 8.286564 7.535967 8.960075 3.926982 2.176860 3.502384 1.107071 2.196840 4.642219 5.868342 7.484112 8.080779 7.700591 8.770076 8.466239 4.162476 4.972576 2.523434 2.481196 3.842593 4.358095 0.000000 2.761730 6.294873 7.075488 7.359004 8.356679 3.342770 2.166801 2.817260 1.107102 2.181544 4.085175 4.927149 6.738186 7.121844 7.260733 7.914024 8.060128 4.040321 4.160649 2.477460 3.090733 2.652943 3.841046 1.788230 0.000000 3.942672 7.721659 8.950021 8.820859 10.476255 3.504764 3.506463 2.194254 2.194026 1.106374 5.399233 6.297226 8.484843 9.076022 9.006015 10.042016 10.005769 3.842509 4.345803 4.349647 3.843299 2.505446 2.561030 2.558742 2.506051 0.000000 3.378652 7.074045 8.788246 7.756822 9.935354 2.829337 2.830884 2.180929 2.181687 1.110095 4.632617 5.793004 7.864891 8.700670 8.186445 9.674024 9.258731 2.657048 3.836446 3.842956 2.660001 3.094140 2.497542 2.500755 3.094399 1.781058 0.000000 2.108312 2.780794 4.460170 3.170406 4.844451 3.392055 2.537555 4.601463 3.990256 4.857786 1.106525 2.164414 2.953736 3.872820 3.162595 4.697194 4.180249 3.679661 3.713420 2.241110 2.878670 4.816581 5.507975 4.618478 4.202585 5.863639 5.119086 0.000000 2.165438 2.775128 5.241894 3.297395 5.994101 2.654940 2.975547 4.152892 4.369924 4.689411 1.126097 2.196086 3.585722 4.794014 3.812935 5.844815 5.122138 2.537881 2.800886 3.304200 2.894689 4.643063 4.778989 5.104627 4.843397 5.777338 4.701828 1.795690 0.000000 2.778121 2.110053 3.834051 4.614302 6.171968 2.919570 4.231487 4.144758 5.180519 5.290300 2.198366 1.106521 3.409236 4.099377 4.468270 5.475838 5.750103 3.515572 2.198262 4.569461 4.713884 4.094315 4.664883 6.196360 5.180621 6.173869 5.716860 3.089904 2.575275 0.000000 2.742764 2.116340 2.741830 4.453176 5.032676 3.620128 3.920596 4.628216 4.871028 5.454026 2.166399 1.104167 2.716180 2.986633 3.873793 4.228204 4.878028 4.401477 3.320444 3.849139 4.667801 4.351555 5.442615 5.796451 4.616277 6.278221 6.060295 2.472608 3.095798 1.781482 0.000000 4.253013 1.025280 3.668423 2.732923 4.819565 4.694087 5.379226 6.162960 6.714456 7.055404 2.908553 2.128791 2.089153 3.273796 2.753767 4.474416 4.121251 4.842994 4.210622 5.432388 5.544741 6.325911 6.688072 7.549076 6.884761 8.071196 7.244701 3.269215 2.725886 2.429309 3.004605 0.000000 7.130831 4.655333 2.734629 5.285330 2.095975 8.319240 7.737381 9.343505 8.809535 9.852925 6.150360 5.360412 3.456475 2.195235 3.885375 1.097306 3.314468 8.918255 8.112868 7.040308 8.356825 9.015789 10.245591 9.397443 8.429854 10.642022 10.422200 5.584708 6.806319 6.204447 4.848314 5.418117 0.000000 6.890769 4.699178 5.273566 2.711595 2.095070 8.060556 7.103062 9.376967 8.538968 9.583026 5.603999 5.649112 3.453365 3.881357 2.195244 3.314873 1.097769 8.143901 8.133785 6.410540 7.156982 9.538239 10.229230 8.880612 8.670927 10.577711 9.720322 4.790237 5.667092 6.633698 5.838893 4.891765 4.186015 0.000000 6.276315 3.809024 1.016137 5.784775 4.036926 7.171907 7.256260 8.081463 8.155748 8.904913 5.486034 4.233700 3.355124 2.095341 4.539366 2.685434 4.758877 7.933616 6.712462 6.852565 8.017419 7.593844 8.853227 8.969766 7.672469 9.620607 9.590508 5.359252 6.232197 4.726704 3.574307 4.654968 2.526314 5.834001 0.000000 5.117529 2.402163 1.019808 4.958822 4.501133 5.797162 6.309285 6.830087 7.280711 7.813047 4.259367 2.805692 2.590361 2.068299 3.999040 3.354541 4.732070 6.495267 5.206598 6.132839 6.981103 6.455068 7.497619 8.195332 6.947651 8.599087 8.414595 4.423309 4.880753 3.106251 2.418425 3.186931 3.726336 5.817763 1.756727 0.000000 5.744833 3.936286 5.774350 1.016769 4.004182 6.629106 6.006775 8.065319 7.544411 8.312203 4.397027 4.777188 3.369088 4.542311 2.092666 4.745639 2.649412 6.431547 6.727793 5.629674 5.763774 8.466627 8.764270 7.930310 7.944037 9.388768 8.232042 3.848227 4.004943 5.585514 5.395212 3.709753 5.818117 2.466915 6.623761 5.920871 0.000000 4.314679 2.630685 5.039334 1.018576 4.529686 5.035234 4.856986 6.526442 6.384357 6.960007 2.912269 3.279344 2.681513 4.089270 2.101668 4.796666 3.360629 4.863519 5.038365 4.722967 4.677697 6.935594 7.163211 6.943367 6.791811 8.049877 6.918991 2.707461 2.389336 3.963138 4.092406 2.300176 5.885183 3.695005 6.008514 4.931528 1.741248 0.000000 C12H21N5 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 0 214.1618999999999 AuxInfo=1/0/N:10,8,9,12,6,7,11,16,17,14,15,13,3,4,5,2,1/E:(2,3)(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,15.2/rA:38NNNNN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s8s9;s1;s2s11;s2;s3s13;s4s13;s5s14;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s16;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9339206 0.1954974 0.1871313 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= 10440 NPrTT= 52423 LenC2= 9276 LenP2D= 29908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.03D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -742.333184087169 -742.415925356389 -0.082741269220 -742.608300853136 -0.192375496747 -742.611709298069 -0.003408444933 -742.624071319897 -0.012362021828 -742.625185953450 -0.001114633553 -742.625230822735 -0.000044869285 -742.625237473956 -0.000006651221 -742.625195712616 0.000041761341 -742.625195654713 0.000000057903 -742.625195948550 -0.000000293837 -742.625196038467 -0.000000089918 -742.625196055597 -0.000000017130 -742.625196056176 -0.000000000578 -742.625196056211 -0.000000000035 -742.625196056218 -0.000000000007 -742.625196056 16 7.388574131809e+02 -4.149466116398e+03 1.457091092240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737150. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.39D+02 7.98D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 6.85D+01 2.02D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.84D-01 5.92D-02. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 2.91D-04 1.35D-03. 57 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.48D-08 1.30D-05. 4 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.42D-12 8.69D-08. 1 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 4.63D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 518 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.712 -7.818 171.089 21.912 8.526 137.104 272.653 -20.340 346.804 62.846 33.244 253.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2450.500S Thu Nov 2 14:26:55 2017 -14.00495 -13.99991 -13.99653 -13.98848 -13.97343 -9.94040 -9.93731 -9.92547 -9.92529 -9.92016 -9.91814 -9.91638 -9.90134 -9.90033 -9.89149 -9.89131 -9.88965 -0.86377 -0.84228 -0.82924 -0.82625 -0.80597 -0.72166 -0.68836 -0.67851 -0.65157 -0.64720 -0.58561 -0.56005 -0.55946 -0.55075 -0.53279 -0.49427 -0.48954 -0.47516 -0.46710 -0.44691 -0.43773 -0.42200 -0.40944 -0.40739 -0.40007 -0.39333 -0.38551 -0.37322 -0.36936 -0.35667 -0.35317 -0.34541 -0.33892 -0.32870 -0.32369 -0.30502 -0.30152 -0.28963 -0.28152 -0.27422 -0.27115 -0.26617 -0.20943 -0.17950 -0.16859 -0.16196 -0.15939 -0.02618 -0.00067 0.03493 0.06633 0.08153 0.08240 0.09171 0.09850 0.10054 0.10468 0.10995 0.11849 0.12237 0.12367 0.12598 0.13534 0.14169 0.15477 0.15831 0.16480 0.16702 0.17128 0.18151 0.18666 0.18872 0.19701 0.19865 0.20115 0.20441 0.21426 0.21655 0.22321 0.22661 0.23797 0.24171 0.24764 0.25715 0.26545 0.27169 0.27738 0.28227 0.28878 0.29916 0.30023 0.30371 0.31919 0.32672 0.33379 0.34259 0.35525 0.35689 0.36303 0.36677 0.37384 0.38635 0.39436 0.40521 0.40813 0.41896 0.42334 0.43150 0.43684 0.43760 0.44532 0.44892 0.46036 0.46617 0.47421 0.48529 0.48555 0.50225 0.51702 0.52816 0.54010 0.55368 0.56466 0.57942 0.60611 0.62321 0.65270 0.65366 0.66292 0.67817 0.69110 0.69820 0.73440 0.76214 0.78201 0.81185 0.82759 0.84159 0.85432 0.85725 0.87426 0.88785 0.89645 0.93318 0.93897 0.95636 0.95994 0.96719 0.97921 0.99349 1.00692 1.01355 1.02673 1.04345 1.06557 1.08569 1.10653 1.11534 1.12826 1.13760 1.14183 1.15594 1.16567 1.17049 1.19082 1.21459 1.21997 1.24538 1.28330 1.28411 1.37680 1.38607 1.41772 1.46331 1.48386 1.50380 1.52755 1.60270 22.34115 22.48171 22.56102 22.58394 22.60101 22.60422 22.63634 22.65700 22.67052 22.67197 22.67637 22.74299 31.48847 31.51899 31.53608 31.54576 31.55913 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 N N N N N 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 -0.075211 -0.448405 -0.671954 -0.684410 0.004353 -0.359854 -0.373327 -0.395463 -0.388026 -0.398897 -0.313058 -0.439894 0.196346 0.295444 0.290781 -0.485940 -0.487832 0.170212 0.204141 0.217832 0.166010 0.206744 0.191329 0.193017 0.206183 0.215565 0.188326 0.232036 0.142299 0.215378 0.250496 0.270945 0.224362 0.221260 0.296750 0.328442 0.300536 0.293484 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N C C C C C C C C C C C C -0.075211 -0.177459 -0.046761 -0.090390 0.004353 0.014498 0.010515 0.002610 0.011174 0.004993 0.061277 0.025980 0.196346 0.295444 0.290781 -0.261578 -0.266573 0.00000 -1.75944477e+00 1.12653052e-01 -1.18641708e+00 1.89711950e+02 -7.81780351e+00 1.71089339e+02 2.19122717e+01 8.52615815e+00 1.37104156e+02 -7.1430 -1.2079 -0.0009 -0.0008 -0.0008 11.8560 23.8809 37.0490 42.5759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7402 35.7982 42.0542 69.5249 101.5460 121.4686 168.3947 194.1578 223.9928 240.9548 242.4895 289.4633 294.4856 311.3166 345.3239 366.0091 385.5646 399.5368 411.8860 421.4609 449.4167 471.8992 476.3933 487.6113 528.3517 555.4206 567.4432 589.7360 603.3673 611.8224 669.5805 746.2551 756.6042 781.4737 804.7877 818.8722 826.2814 850.6075 852.7307 854.9520 905.1659 959.0744 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