Gaussian 09 GINC-KIMIK2075 CBGUSER 000029498 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.1658999999999 0 1 AuxInfo=1/0/N:11,17,16,15,14,6,7,8,9,10,5,13,12,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.2,15.2/rA:35NNN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s5;s1s6;s1s7;s1s2;s5;s2;s4s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24148.inp" -scrdir="/scratch/" chk=000029498.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 000029498 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 14 14 14 14 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 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 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 2 2 2 2 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 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 1 1 1 2 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 8 9 10 3 10 12 4 13 6 7 11 18 8 19 20 9 21 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 17 34 35 1.469 1.469 1.4627 1.3353 1.4576 1.3553 1.3286 1.3699 1.5324 1.5324 1.5261 1.0982 1.5301 1.0967 1.0981 1.5301 1.098 1.0967 1.0948 1.0987 1.098 1.0969 1.096 1.0948 1.095 1.095 1.0953 1.3883 1.3932 1.4025 1.3993 1.0835 1.401 1.0851 1.3983 1.0873 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 3 3 10 2 3 6 6 6 7 7 11 5 5 5 8 8 19 5 5 5 9 9 21 1 1 1 6 6 23 1 1 1 7 7 25 1 1 1 2 2 27 5 5 5 29 29 30 2 2 13 4 4 12 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 10 12 12 4 13 7 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 2 27 28 27 28 28 29 30 31 30 31 31 13 14 14 12 15 15 16 32 32 17 33 33 17 34 34 16 35 35 111.1594 110.4749 110.4924 119.6004 112.9281 127.4715 106.9535 108.049 109.7371 111.074 108.4293 111.0746 108.4172 108.0167 111.3411 109.8071 110.045 109.3589 109.3514 106.828 111.3256 110.0045 109.9305 109.3271 109.3347 106.8086 111.1428 112.8595 110.5833 106.0268 109.2555 106.7553 111.1375 110.8687 109.7162 109.6357 108.1153 107.2497 106.962 111.7678 112.7281 106.0716 109.4795 109.565 110.7367 110.7412 111.3825 107.8604 107.9907 107.9946 102.6831 133.7255 123.5914 109.3862 131.1599 119.4538 116.3888 122.4566 121.1545 118.1428 121.2745 120.5827 121.3315 119.2987 119.3698 121.0916 119.403 119.5054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 10 12 3 3 3 12 12 12 3 3 10 10 2 3 3 7 7 7 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 14 14 2 2 13 13 4 4 12 12 12 12 32 32 13 13 33 33 14 14 34 34 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 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 3 10 10 10 10 10 10 12 12 12 12 4 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 23 24 6 23 24 7 25 26 7 25 26 2 27 28 2 27 28 4 4 1 27 28 1 27 28 13 14 13 14 13 12 15 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 29 30 31 29 30 31 29 30 31 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 4 15 4 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -59.1295 -178.0949 62.3992 177.8301 58.8648 -60.6412 59.1553 -63.0507 178.6717 -177.8144 59.9796 -58.298 -61.5309 -177.2174 58.8502 175.0415 59.355 -64.5774 179.9203 -0.0022 -44.9084 74.5212 -167.3433 135.0016 -105.5688 12.5668 -0.0047 -179.9902 -179.9197 0.0947 0.0084 -0.0116 -179.997 -52.7187 -173.983 68.6974 -175.9255 62.8102 -54.5095 65.5334 -55.7308 -173.0505 52.7376 -68.61 174.0445 175.9441 54.5966 -62.7489 -65.522 173.1304 55.7849 -178.5929 -58.9861 61.2144 58.9717 178.5785 -61.221 -59.8034 59.8034 -179.996 56.2817 179.2682 -66.0196 177.8073 -59.2063 55.506 -65.5377 57.4487 172.161 -56.3274 66.591 -176.7944 65.4145 -171.6671 -55.0525 -177.9815 -55.063 61.5515 0.0097 179.9971 179.9972 -0.0154 179.9965 0.0601 0.0134 -179.923 179.9897 -0.007 0.0055 -179.9912 -0.002 -179.9899 179.9353 -0.0526 0.0053 179.9992 -179.998 -0.004 -0.0071 179.999 179.9808 -0.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 48616 LenC2= 8629 LenP2D= 28409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.28D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00415 0.00557 0.00603 0.00716 0.01004 0.01176 0.01599 0.02065 0.02086 0.02093 0.02102 0.02117 0.02124 0.02144 0.02191 0.02299 0.02494 0.02853 0.03784 0.04325 0.04458 0.04570 0.04896 0.05015 0.05042 0.05496 0.05583 0.05666 0.05920 0.05931 0.06104 0.06510 0.07400 0.08090 0.08133 0.08645 0.08929 0.09093 0.09537 0.10235 0.12470 0.13459 0.13889 0.15535 0.15968 0.15998 0.16000 0.16000 0.16008 0.16018 0.16068 0.16625 0.19485 0.20361 0.21928 0.22525 0.22950 0.24047 0.25025 0.25089 0.28043 0.28265 0.28402 0.28873 0.29812 0.31821 0.33703 0.33874 0.33894 0.33905 0.33946 0.34031 0.34043 0.34060 0.34179 0.34213 0.34238 0.34250 0.34363 0.34547 0.34774 0.35135 0.35143 0.35394 0.35640 0.35744 0.36573 0.37382 0.40229 0.42058 0.43018 0.45535 0.45763 0.46822 0.47561 0.49113 0.55794 0.60102 RFO step: Lambda=-4.03213727D-07. 1 2 3 0.00188255 0.00000223 0.00000000 0.00000150 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.79995 2.80319 2.76732 2.69676 2.77940 2.62266 2.52762 2.66851 2.92541 2.92671 2.91551 2.10315 2.91286 2.09311 2.09345 2.91340 2.09312 2.09335 2.08805 2.12402 2.12108 2.09029 2.08386 2.11378 2.09035 2.09044 2.09189 2.70854 2.67687 2.67504 2.65908 2.06838 2.65682 2.06713 2.70513 2.07066 2.06929 1.97460 1.99120 1.98162 2.08237 1.92135 2.27947 1.88470 1.89505 1.90085 1.95066 1.88290 1.95043 1.88263 1.89394 1.94857 1.92596 1.90522 1.90655 1.89843 1.87754 1.94679 1.90491 1.92511 1.89938 1.90653 1.87972 1.93682 1.89541 1.93535 1.91177 1.90745 1.87591 1.93037 1.94825 1.89035 1.89831 1.91972 1.87608 1.97873 1.89535 1.97746 1.86329 1.85498 1.88890 1.94294 1.94281 1.93133 1.88293 1.88053 1.88071 1.82082 2.33813 2.12420 1.90285 2.26909 2.11122 2.03597 2.13268 2.11454 2.04977 2.10396 2.12945 2.12882 2.07930 2.07507 2.11637 2.09003 2.07678 -0.98962 -3.09194 1.13379 2.99294 0.89062 -1.16684 0.99562 -1.12055 3.10057 -2.98223 1.18479 -0.87728 -1.32967 2.88568 0.78644 2.65629 0.58845 -1.51079 3.13521 -0.00353 -1.47559 0.61067 2.62402 1.66247 -2.53446 -0.52111 0.00505 -3.12638 -3.13326 0.01849 0.00033 0.00285 3.13689 -0.94636 -3.07016 1.15314 -3.10981 1.04957 -1.01031 1.09267 -1.03114 -3.09102 0.95487 -1.14447 3.07686 3.11846 1.01912 -1.04274 -1.08432 3.09952 1.03766 -3.11804 -1.01651 1.07439 1.02982 3.13135 -1.06094 -1.04387 1.05765 -3.13463 0.96537 3.05797 -1.17430 3.10035 -1.09024 0.96068 -1.13810 0.95449 3.00542 -0.97953 1.16594 -3.06689 1.12306 -3.01466 -0.96430 -3.11225 -0.96678 1.08358 -0.00483 -3.13967 3.12817 -0.00667 3.13371 -0.00674 0.00369 -3.13677 -3.12901 0.01000 0.00425 -3.13993 0.00135 -3.14040 -3.14137 0.00007 0.00073 3.14055 -3.13824 0.00158 -0.00364 3.13971 3.13811 -0.00173 0.00013 0.00006 0.00011 0.00006 -0.00012 -0.00007 -0.00015 0.00008 0.00006 0.00004 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00006 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00014 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00011 -0.00008 -0.00003 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00006 -0.00007 0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00027 0.00017 -0.00002 0.00031 -0.00033 0.00003 -0.00010 0.00021 0.00007 0.00005 -0.00006 0.00001 -0.00015 -0.00001 -0.00001 -0.00010 0.00001 -0.00003 0.00007 -0.00003 -0.00004 -0.00001 -0.00006 0.00009 -0.00003 -0.00002 0.00001 -0.00025 -0.00005 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00010 -0.00032 0.00010 0.00021 -0.00011 -0.00011 0.00001 -0.00006 -0.00009 0.00010 -0.00007 0.00004 -0.00007 0.00007 -0.00016 0.00002 -0.00009 0.00013 0.00008 0.00003 -0.00011 -0.00008 0.00000 -0.00004 0.00016 0.00008 -0.00021 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-0.00035 -0.00003 0.00014 -0.00001 0.00028 0.00013 0.00003 -0.00019 -0.00016 -0.00037 -0.00019 -0.00012 0.00000 0.00007 0.00006 -0.00003 0.00028 0.00018 -0.00010 0.00011 -0.00016 0.00005 0.00007 -0.00015 0.00016 -0.00005 0.00040 0.00023 0.00041 -0.00023 -0.00022 0.00007 -0.00006 0.00015 0.00012 0.00009 -0.00011 0.00000 -0.00009 0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00010 -0.00008 -0.00012 -0.00001 0.00008 -0.00004 0.00001 0.00001 -0.00001 -0.00025 0.00008 0.00002 0.00000 -0.00007 0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00051 -0.00005 -0.00068 0.00018 -0.00011 -0.00007 0.00014 -0.00008 -0.00010 0.00010 -0.00001 0.00010 -0.00002 -0.00007 -0.00005 -0.00004 -0.00008 0.00022 0.00000 -0.00004 0.00003 0.00000 -0.00003 -0.00009 0.00016 -0.00007 0.00001 0.00011 -0.00013 -0.00004 0.00000 0.00005 0.00001 -0.00010 -0.00008 0.00008 0.00003 0.00006 0.00029 -0.00025 -0.00021 -0.00030 0.00052 -0.00006 -0.00007 -0.00002 0.00021 -0.00004 -0.00005 -0.00004 0.00012 -0.00010 -0.00003 -0.00005 -0.00009 0.00015 -0.00005 0.00002 0.00003 -0.00009 -0.00005 0.00014 0.00004 -0.00004 0.00000 -0.00002 0.00008 -0.00006 -0.00050 -0.00053 -0.00058 0.00104 0.00101 0.00096 0.00040 0.00036 0.00040 -0.00082 -0.00086 -0.00082 0.00028 0.00064 0.00102 0.00174 0.00210 0.00249 0.00006 0.00067 -0.00004 -0.00038 -0.00034 -0.00080 -0.00114 -0.00110 -0.00096 -0.00017 -0.00026 0.00054 -0.00007 -0.00054 -0.00035 -0.00001 -0.00023 -0.00011 -0.00013 -0.00035 -0.00023 -0.00009 -0.00031 -0.00019 -0.00004 0.00005 0.00016 0.00008 0.00017 0.00028 0.00004 0.00013 0.00024 0.00013 0.00002 0.00010 0.00011 0.00000 0.00008 0.00012 0.00001 0.00009 0.00044 0.00056 0.00060 0.00051 0.00063 0.00067 0.00058 0.00070 0.00074 -0.00032 -0.00039 -0.00026 -0.00037 -0.00043 -0.00030 -0.00042 -0.00048 -0.00035 0.00092 0.00075 0.00024 0.00007 -0.00095 -0.00091 -0.00005 -0.00001 -0.00029 -0.00003 -0.00008 0.00018 0.00003 0.00021 -0.00001 0.00017 0.00006 -0.00007 -0.00021 -0.00033 -0.00003 0.00009 -0.00021 -0.00009 0.00067 0.00039 0.00039 0.00007 -0.00055 0.00010 -0.00015 0.00036 0.00019 0.00014 -0.00017 0.00001 -0.00024 0.00000 -0.00003 -0.00015 -0.00001 -0.00004 -0.00003 -0.00011 -0.00015 -0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00051 0.00003 -0.00002 -0.00002 -0.00006 0.00000 -0.00002 0.00009 0.00000 -0.00003 -0.00040 -0.00036 -0.00057 0.00039 -0.00021 -0.00018 0.00015 -0.00014 -0.00018 0.00020 -0.00008 0.00014 -0.00009 0.00000 -0.00021 -0.00002 -0.00018 0.00035 0.00007 -0.00001 -0.00008 -0.00008 -0.00002 -0.00013 0.00032 0.00001 -0.00020 -0.00014 -0.00023 0.00037 0.00012 0.00010 -0.00020 -0.00013 -0.00025 0.00019 0.00025 0.00016 0.00018 -0.00013 -0.00011 0.00005 0.00037 -0.00038 -0.00007 -0.00002 0.00020 0.00000 -0.00006 -0.00006 0.00020 -0.00011 -0.00009 0.00001 -0.00034 0.00033 -0.00006 0.00000 0.00007 -0.00016 -0.00022 0.00038 0.00010 -0.00003 -0.00007 -0.00011 0.00027 -0.00016 -0.00067 -0.00091 -0.00081 0.00091 0.00067 0.00077 0.00050 0.00049 0.00053 -0.00097 -0.00098 -0.00094 0.00062 0.00052 0.00116 0.00212 0.00203 0.00266 -0.00021 -0.00002 -0.00090 -0.00091 -0.00114 -0.00113 -0.00115 -0.00138 -0.00064 -0.00001 -0.00042 0.00021 0.00070 -0.00112 -0.00076 -0.00060 -0.00089 -0.00076 -0.00078 -0.00107 -0.00094 -0.00084 -0.00113 -0.00101 0.00051 0.00078 0.00084 0.00072 0.00099 0.00105 0.00075 0.00102 0.00108 0.00025 0.00019 0.00024 0.00024 0.00019 0.00023 0.00027 0.00021 0.00026 0.00074 0.00067 0.00108 0.00082 0.00075 0.00116 0.00105 0.00098 0.00139 -0.00053 -0.00070 -0.00025 -0.00077 -0.00094 -0.00050 -0.00066 -0.00083 -0.00038 0.00106 0.00074 0.00053 0.00020 -0.00092 -0.00110 -0.00021 -0.00038 -0.00047 -0.00015 -0.00007 0.00025 0.00009 0.00018 0.00026 0.00035 -0.00004 0.00005 -0.00037 -0.00028 0.00004 -0.00005 -0.00005 -0.00014 2.80061 2.80358 2.76771 2.69683 2.77885 2.62275 2.52747 2.66887 2.92560 2.92685 2.91535 2.10317 2.91262 2.09311 2.09342 2.91325 2.09311 2.09331 2.08802 2.12391 2.12092 2.09027 2.08389 2.11383 2.09033 2.09042 2.09189 2.70803 2.67690 2.67502 2.65906 2.06832 2.65682 2.06711 2.70522 2.07066 2.06926 1.97420 1.99084 1.98105 2.08276 1.92113 2.27929 1.88485 1.89491 1.90067 1.95085 1.88282 1.95056 1.88254 1.89394 1.94835 1.92594 1.90504 1.90690 1.89850 1.87754 1.94670 1.90483 1.92509 1.89925 1.90685 1.87973 1.93662 1.89527 1.93512 1.91214 1.90757 1.87602 1.93017 1.94812 1.89010 1.89850 1.91997 1.87624 1.97891 1.89522 1.97735 1.86334 1.85534 1.88853 1.94287 1.94280 1.93154 1.88293 1.88047 1.88065 1.82102 2.33802 2.12410 1.90286 2.26875 2.11155 2.03591 2.13268 2.11460 2.04961 2.10374 2.12984 2.12892 2.07927 2.07500 2.11626 2.09031 2.07662 -0.99029 -3.09285 1.13298 2.99385 0.89129 -1.16607 0.99612 -1.12006 3.10109 -2.98321 1.18380 -0.87823 -1.32905 2.88621 0.78759 2.65841 0.59048 -1.50813 3.13500 -0.00355 -1.47649 0.60976 2.62287 1.66134 -2.53560 -0.52249 0.00441 -3.12639 -3.13369 0.01870 0.00103 0.00173 3.13613 -0.94696 -3.07105 1.15238 -3.11059 1.04850 -1.01125 1.09182 -1.03227 -3.09203 0.95538 -1.14369 3.07769 3.11918 1.02011 -1.04169 -1.08358 3.10054 1.03874 -3.11779 -1.01632 1.07463 1.03006 3.13153 -1.06070 -1.04360 1.05786 -3.13437 0.96611 3.05864 -1.17321 3.10117 -1.08949 0.96185 -1.13705 0.95548 3.00681 -0.98006 1.16524 -3.06714 1.12229 -3.01560 -0.96479 -3.11291 -0.96761 1.08319 -0.00377 -3.13893 3.12870 -0.00647 3.13279 -0.00785 0.00348 -3.13715 -3.12948 0.00985 0.00418 -3.13967 0.00144 -3.14022 -3.14110 0.00042 0.00069 3.14060 -3.13861 0.00130 -0.00360 3.13966 3.13806 -0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000030 0.007865 0.001883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.602213e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 8 9 10 3 10 12 4 13 6 7 11 18 8 19 20 9 21 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 17 34 35 1.4817 1.4834 1.4644 1.4271 1.4708 1.3879 1.3376 1.4121 1.5481 1.5488 1.5428 1.1129 1.5414 1.1076 1.1078 1.5417 1.1076 1.1078 1.105 1.124 1.1224 1.1061 1.1027 1.1186 1.1062 1.1062 1.107 1.4333 1.4165 1.4156 1.4071 1.0945 1.4059 1.0939 1.4315 1.0957 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 8 8 9 3 3 10 2 3 6 6 6 7 7 11 5 5 5 8 8 19 5 5 5 9 9 21 1 1 1 6 6 23 1 1 1 7 7 25 1 1 1 2 2 27 5 5 5 29 29 30 2 2 13 4 4 12 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 10 12 12 4 13 7 11 18 11 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 2 27 28 27 28 28 29 30 31 30 31 31 13 14 14 12 15 15 16 32 32 17 33 33 17 34 34 16 35 35 113.1363 114.0876 113.5387 119.3109 110.085 130.6039 107.9854 108.5786 108.9108 111.7643 107.8823 111.7514 107.8666 108.5149 111.6446 110.3492 109.1611 109.2372 108.7722 107.5753 111.5426 109.1433 110.3008 108.8265 109.236 107.7002 110.9717 108.5991 110.8877 109.5362 109.2886 107.4819 110.6022 111.6265 108.3092 108.7652 109.9919 107.4913 113.3727 108.5953 113.3003 106.7587 106.2824 108.2261 111.3221 111.315 110.6572 107.8841 107.7466 107.757 104.325 133.9649 121.7076 109.0251 130.0093 120.9641 116.6524 122.1935 121.1541 117.4431 120.5481 122.0086 121.9725 119.1349 118.8926 121.2592 119.7501 118.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 10 12 3 3 3 12 12 12 3 3 10 10 2 3 3 7 7 7 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 14 14 2 2 13 13 4 4 12 12 12 12 32 32 13 13 33 33 14 14 34 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 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 3 10 10 10 10 10 10 12 12 12 12 4 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 23 24 6 23 24 7 25 26 7 25 26 2 27 28 2 27 28 4 4 1 27 28 1 27 28 13 14 13 14 13 12 15 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 29 30 31 29 30 31 29 30 31 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 4 15 4 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -56.701 -177.155 64.9616 171.4826 51.0286 -66.8548 57.0446 -64.2026 177.6494 -170.8695 67.8833 -50.2647 -76.1844 165.3376 45.0595 152.1939 33.7159 -86.5621 179.6342 -0.202 -84.5449 34.9889 150.3452 95.2525 -145.2137 -29.8574 0.2892 -179.1287 -179.5226 1.0595 0.0189 0.1635 179.7303 -54.2223 -175.9072 66.0701 -178.1791 60.136 -57.8868 62.6052 -59.0797 -177.1025 54.7103 -65.5734 176.2909 178.6747 58.3911 -59.7446 -62.1272 177.5891 59.4535 -178.6504 -58.2419 61.5581 59.0044 179.413 -60.7871 -59.8095 60.5991 -179.601 55.3117 175.2085 -67.2822 177.637 -62.4662 55.043 -65.2084 54.6885 172.1977 -56.1231 66.8032 -175.7197 64.3466 -172.7272 -55.2501 -178.3188 -55.3926 62.0845 -0.2766 -179.8896 179.2309 -0.3821 179.5482 -0.3864 0.2112 -179.7235 -179.279 0.5731 0.2434 -179.9045 0.0774 -179.9315 -179.9872 0.0039 0.0418 179.9405 -179.808 0.0907 -0.2084 179.8922 179.8005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:11,17,16,15,14,6,7,8,9,10,5,13,12,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.2,15.2/rA:35NNN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s5;s1s6;s1s7;s1s2;s5;s2;s4s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.452880 0.000000 3.256047 1.427062 0.000000 4.358525 2.237038 1.337559 0.000000 2.950020 5.307694 6.004790 6.993418 0.000000 2.491214 4.422991 5.206137 5.994399 1.548061 0.000000 2.487313 4.863719 5.327746 6.476153 1.548750 2.519762 0.000000 1.481669 3.133138 4.173153 4.999578 2.555929 1.541421 2.932865 0.000000 1.483385 3.727144 4.331351 5.568057 2.555187 2.936169 1.541704 2.474461 0.000000 1.464405 1.470796 2.500957 3.616696 4.366611 3.819312 3.811379 2.472029 2.465763 0.000000 4.374334 6.654254 7.209631 8.127645 1.542823 2.558901 2.559276 3.929179 3.928901 5.826764 0.000000 3.450876 1.387850 2.307148 2.316889 6.047221 4.904758 5.895584 3.602994 4.852524 2.597375 7.353012 0.000000 4.475889 2.228186 2.233089 1.412115 7.045423 5.860360 6.800683 4.745859 5.857008 3.683120 8.233259 1.433297 0.000000 4.061109 2.581145 3.708865 3.662173 6.310074 5.084032 6.447480 3.754814 5.437954 3.329945 7.623216 1.416541 2.489004 0.000000 5.741135 3.580657 3.617430 2.562852 8.141289 6.830115 8.054122 5.779787 7.169187 4.992345 9.267199 2.479105 1.415572 2.906147 0.000000 5.391822 3.762881 4.631056 4.193164 7.493037 6.152937 7.734499 4.968375 6.804211 4.700282 8.711680 2.403087 2.801327 1.407122 2.472753 0.000000 6.101528 4.151590 4.600659 3.775529 8.319853 6.937972 8.446954 5.850432 7.556628 5.381014 9.466127 2.801020 2.411413 2.482406 1.405930 1.431493 0.000000 3.316779 5.668427 6.544376 7.564817 1.112941 2.166380 2.166775 2.796712 2.791337 4.568995 2.170128 6.351117 7.497084 6.430266 8.572705 7.638445 8.614923 0.000000 3.440399 5.139061 6.025524 6.677945 2.194505 1.107626 3.491503 2.174367 3.936026 4.633466 2.815337 5.373011 6.350230 5.290582 7.151183 6.208700 7.069019 2.499082 0.000000 2.773722 4.411373 4.927874 5.614733 2.179338 1.107807 2.797045 2.168466 3.348940 4.081120 2.779008 4.903559 5.618402 5.287447 6.568873 6.262635 6.836254 3.083605 1.787485 0.000000 2.761961 4.860686 5.052549 6.136841 2.179582 2.792531 1.107632 3.335166 2.169290 4.065246 2.783059 5.920881 6.619432 6.646603 7.870053 7.867884 8.408639 3.083788 3.815575 2.612878 0.000000 3.438520 5.788928 6.208401 7.415733 2.194588 3.491295 1.107752 3.936510 2.174692 4.626190 2.811885 6.883794 7.804849 7.428818 9.090263 8.747819 9.492224 2.501263 4.350770 3.817383 1.788871 0.000000 2.112011 2.773533 3.846244 4.410721 3.507287 2.176235 3.916076 1.104951 3.413582 2.652615 4.727125 2.860000 3.942319 2.914854 4.834372 4.004921 4.836580 3.813685 2.520068 2.462324 4.124501 4.967110 0.000000 2.155509 3.685283 4.907114 5.742677 2.861058 2.187218 3.389110 1.123985 2.797943 2.817302 4.280505 4.032904 5.340152 3.866507 6.305093 5.091096 6.178039 2.642654 2.476985 3.095126 4.061371 4.211663 1.797340 0.000000 2.165075 4.251869 5.064954 6.291693 2.847237 3.383521 2.179456 2.802564 1.122426 2.827748 4.264721 5.268153 6.429167 5.631416 7.698468 7.021555 7.932773 2.622919 4.199839 4.065432 3.089909 2.470507 3.804060 2.659168 0.000000 2.110656 3.818084 4.127244 5.442860 3.512152 3.923966 2.183218 3.411921 1.106133 2.634081 4.734547 5.109343 5.961103 5.896650 7.343504 7.263413 7.890295 3.811161 4.971256 4.146109 2.474558 2.525259 4.212912 3.793926 1.797135 0.000000 2.095326 2.077157 2.587954 3.849868 4.855011 4.585026 3.969197 3.393748 2.525458 1.102733 6.278289 3.361489 4.224839 4.240224 5.594115 5.570937 6.136095 5.063209 5.499449 4.791726 4.174441 4.603002 3.707596 3.709907 2.889010 2.223523 0.000000 2.165990 2.082534 3.344973 4.284346 4.728996 4.180610 4.388215 2.688844 2.997279 1.118563 6.253474 2.743036 4.042704 3.022612 5.198361 4.415202 5.324384 4.681025 4.815275 4.666415 4.852791 5.129213 2.842107 2.586042 2.945970 3.317272 1.799663 0.000000 5.011653 7.392412 7.916091 8.923758 2.201134 3.526551 2.819503 4.750008 4.259139 6.429547 1.106165 8.197321 9.108193 8.498094 10.205009 9.647470 10.432741 2.522838 3.825128 3.803694 3.137549 2.619106 5.648843 4.985165 4.466219 4.945940 6.741587 6.835799 0.000000 5.009797 7.188606 7.852188 8.674665 2.201081 2.813252 3.527122 4.257573 4.749308 6.429883 1.106213 7.715721 8.625940 7.811103 9.544515 8.799313 9.605938 2.527907 2.616642 3.121770 3.803644 3.825897 4.935101 4.483678 4.970959 5.654903 7.010275 6.741501 1.788536 0.000000 4.555524 6.666269 7.026072 7.872439 2.193332 2.829873 2.823855 4.245234 4.243811 6.014641 1.106981 7.380595 8.091119 7.794349 9.109845 8.828035 9.430015 3.098724 3.197057 2.594935 2.592117 3.182464 4.902794 4.836033 4.820471 4.909202 6.434452 6.603521 1.787592 1.787749 0.000000 3.842278 2.964058 4.297793 4.520107 5.860253 4.740704 6.108475 3.357627 5.084611 3.215163 7.222452 2.203794 3.490376 1.094538 4.000633 2.184393 3.476672 5.807369 4.869673 5.167717 6.482065 7.027830 2.705656 3.169029 5.082327 5.663600 4.176767 2.615310 8.045106 7.360193 7.542865 0.000000 6.592269 4.411035 4.139262 2.882812 8.974179 7.668249 8.826365 6.708200 7.992818 5.868075 10.031000 3.471630 2.185056 3.999985 1.093881 3.474609 2.191701 9.481048 8.012179 7.292812 8.537092 9.859532 5.771892 7.309272 8.597342 8.086423 6.370769 6.170331 10.973971 10.331023 9.779648 5.094490 0.000000 6.095845 4.708181 5.679458 5.288206 7.960534 6.619535 8.355349 5.484338 7.458568 5.471276 9.153122 3.402685 3.896724 2.163794 3.450994 1.095746 2.183022 7.993987 6.514270 6.837899 8.580166 9.347593 4.551120 5.430262 7.556825 8.008291 6.381291 5.024600 10.090250 9.128223 9.353414 2.506938 4.365016 0.000000 7.165071 5.245044 5.635075 4.707566 9.278955 7.853772 9.478902 6.831543 8.626436 6.470443 10.373812 3.895595 3.411671 3.458081 2.168775 2.183502 1.095020 9.565723 7.892726 7.733601 9.429100 10.534698 5.787563 7.126902 8.989097 8.980232 7.226554 6.375751 11.367599 10.446602 10.323766 4.360613 2.529213 2.491644 0.000000 1.0286386 0.2316940 0.2115070 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 48616 LenC2= 8622 LenP2D= 28277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.63D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -723.827647730804 -723.830862537198 -0.003214806394 -724.063592387799 -0.232729850601 -724.045290310628 0.018302077171 -724.139214905313 -0.093924594685 -724.147517748537 -0.008302843224 -724.148114072961 -0.000596324424 -724.148261091441 -0.000147018480 -724.148274255795 -0.000013164354 -724.148429347123 -0.000155091328 -724.148429288397 0.000000058725 -724.148429633763 -0.000000345366 -724.148429695473 -0.000000061710 -724.148429726442 -0.000000030968 -724.148429728173 -0.000000001732 -724.148429728299 -0.000000000126 -724.148429728314 -0.000000000015 -724.148429728321 -0.000000000007 -724.148429728 18 7.217733086033e+02 -4.086545713967e+03 1.439163140893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76772607e-01 1.94165192e+00 -7.16836505e-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 7 7 7 7 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 0.000298229 0.004566226 0.003931784 -0.022584446 0.055505823 -0.002299866 -0.010571816 -0.040158283 0.019822285 0.002247189 -0.040439858 0.008940482 -0.003190124 -0.006823579 0.002100761 -0.000970020 0.003602494 0.001047125 0.001440683 0.002162114 -0.000937368 -0.006357677 -0.012971127 -0.007741136 -0.006698567 -0.007043951 0.008833307 -0.003437632 -0.020388041 0.008922968 -0.002613337 0.001584340 -0.002302523 -0.000886734 0.021134438 -0.004754143 0.032481036 -0.010553590 -0.012178543 0.003793070 0.011013648 -0.004756924 0.011300396 -0.005590836 -0.003946688 -0.008160484 0.019206144 -0.001311380 0.009054580 -0.019198273 0.000652041 0.001244081 0.007713971 -0.004306179 0.000982592 -0.000940961 -0.007088671 0.000108789 -0.004206884 0.004318336 0.001017960 -0.005529936 0.002564659 -0.005270290 0.004919191 0.001750938 0.007992606 -0.000943713 0.005427914 0.000529134 0.012910218 -0.008686642 -0.001044379 0.013536660 -0.007964556 0.003694250 0.001353726 0.006551239 -0.008366840 0.005083903 0.006130823 0.006131057 0.011347186 -0.007516840 -0.007018133 0.002841676 0.001396982 -0.001317094 -0.002637780 -0.006952627 0.000210628 -0.005803475 0.003894222 -0.003046149 0.006750162 -0.000022841 0.001896444 -0.006154995 0.000719274 0.002170050 0.004722664 -0.002190804 0.004940945 -0.000569301 -0.002047409 0.055505823 0.011172243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.171532958730 -724.171549294140 -0.000016335410 -724.171548016720 0.000001277420 -724.171549559854 -0.000001543133 -724.171549620307 -0.000000060453 -724.171549626691 -0.000000006385 -724.171549628218 -0.000000001527 -724.171549628329 -0.000000000111 -724.171549628328 0.000000000001 -724.171549628 9 7.205707915628e+02 -4.040300688642e+03 1.416819297370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.15935 0.83093 0.82923 0.72697 0.89537 1.21227 0.92169 0.03407 0.39766 0.04015 1.15934 0.83076 0.83959 0.73462 1.02194 1.01891 0.99338 0.17521 0.22670 0.20321 1.16043 0.82958 0.94501 0.86958 0.94783 0.81056 0.95614 0.15056 0.13424 0.23226 1.16006 0.82992 0.91430 0.81346 0.86979 1.00305 0.95544 0.08029 0.26834 0.21056 1.17434 0.81420 0.72455 0.53410 0.85748 0.89306 0.85746 0.01692 0.11488 0.02445 1.17429 0.81418 0.72362 0.63641 0.85657 0.89958 0.90492 0.05372 0.17242 0.17793 1.17429 0.81418 0.72412 0.63217 0.88563 0.90508 0.86957 0.12876 0.17552 0.09901 1.17433 0.81416 0.73000 0.64246 0.93246 0.91516 0.78297 0.15422 0.18701 0.05153 1.17434 0.81421 0.73090 0.63676 0.80904 0.90456 0.91325 0.04590 0.17027 0.18196 1.17432 0.81420 0.74035 0.65517 0.78126 0.86898 0.97047 0.03999 0.14115 0.18012 1.17426 0.81430 0.72496 0.70225 0.89089 0.89993 0.91180 0.18408 0.20173 0.22225 1.17430 0.81401 0.76499 0.29399 0.83736 0.90014 0.87361 -0.00353 0.01770 -0.00291 1.17435 0.81388 0.76817 0.40158 0.91352 0.84983 0.84279 0.02825 0.16106 0.09596 1.17434 0.81417 0.75021 0.50141 0.89902 0.87174 0.85831 0.13343 0.19586 0.11351 1.17439 0.81410 0.75569 0.53502 0.87862 0.86842 0.86291 0.12888 0.16899 0.08985 1.17443 0.81415 0.75658 0.53431 0.86755 0.85120 0.87634 0.03247 0.12937 0.17486 1.17441 0.81420 0.75411 0.52781 0.89256 0.84439 0.86860 0.15489 0.08083 0.10827 0.51585 0.29443 0.51334 0.29326 0.51087 0.27976 0.51095 0.28007 0.51327 0.29406 0.51764 0.24814 0.51009 0.32019 0.51134 0.31487 0.51629 0.26488 0.51160 0.24561 0.51065 0.29371 0.51086 0.27644 0.51084 0.27691 0.50989 0.27767 0.51374 0.24201 0.51131 0.23428 0.51516 0.25792 0.51500 0.25372 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 N N N N 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 -0.047692 -0.203647 -0.036213 -0.105202 -0.011451 -0.413632 -0.408348 -0.384304 -0.381196 -0.365993 -0.726460 0.330351 -0.049394 -0.311996 -0.276881 -0.211266 -0.220062 0.189724 0.193401 0.209366 0.208974 0.192671 0.234214 0.169720 0.173781 0.218835 0.242786 0.195639 0.212704 0.212258 0.212446 0.244255 0.254407 0.226918 0.231288 0.00000 -6.65028790e-01 1.45861747e+00 -1.32065219e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6903 3.7074 -3.3568 5.2792 -92.8726 -102.4225 -106.4248 -0.2607 -9.5747 5.2572 7.7007 -1.8492 -5.8515 -0.2607 -9.5747 5.2572 60.1666 -9.8745 -39.3991 8.5474 -13.3747 -31.7358 1.3439 18.3958 -14.6196 1.7695 -5438.4133 -537.4722 -1091.1778 -23.4569 -248.4114 102.8250 36.4277 -158.3541 60.9126 -1041.7385 -1111.2410 -282.5756 12.4248 -56.4405 68.9491 0 -724.1715496 8.179E-9 7.073E-5 5.7252712,-1.3748235,-4.3504477,-0.1937979,-7.1185661,3.9086006 C01 [X(C13H18N4)] -0.6650288 1.4586175 -1.3206522 @ -0.000053031 -0.000123587 0.000090499 -0.000165740 0.000189491 -0.000018089 0.000255047 -0.000059475 -0.000037888 -0.000171332 -0.000094457 0.000090173 -0.000090071 -0.000017091 -0.000030499 0.000117182 0.000015683 -0.000001417 0.000023730 0.000034433 0.000046927 -0.000020204 0.000042815 -0.000178510 -0.000108588 0.000106994 -0.000002241 0.000239826 -0.000014278 -0.000042655 0.000040117 0.000025743 0.000012440 0.000050133 -0.000220742 0.000126343 -0.000052870 0.000249037 -0.000127472 -0.000031690 0.000044637 -0.000029878 0.000044286 -0.000025196 0.000051789 -0.000014834 -0.000003450 0.000016593 0.000022171 -0.000023520 -0.000004844 0.000002773 -0.000004253 -0.000002106 -0.000013441 -0.000020924 0.000000204 -0.000019697 0.000009446 0.000004381 0.000007201 0.000012800 -0.000001048 -0.000001526 -0.000019247 -0.000016811 0.000007221 0.000010368 -0.000004359 0.000002250 -0.000037481 0.000025253 0.000020689 -0.000051925 -0.000003021 0.000008808 -0.000000685 -0.000009286 0.000006184 0.000002824 0.000010431 -0.000043934 -0.000007344 0.000027350 0.000005410 -0.000000155 -0.000004749 -0.000001544 -0.000003324 0.000003704 -0.000019676 0.000004350 -0.000011920 -0.000004878 -0.000026329 -0.000005900 -0.000026878 -0.000007837 0.000019808 0.000000500 0.000003947 0.000005630 -0.000013592 0.000008732 0.000001167 212.1658999999999 AuxInfo=1/0/N:11,17,16,15,14,6,7,8,9,10,5,13,12,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.2,15.2/rA:35NNN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s5;s1s6;s1s7;s1s2;s5;s2;s4s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000029498 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1658999999999 0 1 AuxInfo=1/0/N:11,17,16,15,14,6,7,8,9,10,5,13,12,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.2,15.2/rA:35NNN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s5;s1s6;s1s7;s1s2;s5;s2;s4s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21653.inp" -scrdir="/scratch/" chk=000029498-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029498 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 14 14 14 14 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 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 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 2 2 2 2 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 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| 0.000250 0.000085 0.083588 0.029172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.257735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.7390371317 206 480 206 62 62 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 35 35 35 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 0 212.1658999999999 AuxInfo=1/0/N:11,17,16,15,14,6,7,8,9,10,5,13,12,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.2,15.2/rA:35NNN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s5;s1s6;s1s7;s1s2;s5;s2;s4s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.452881 0.000000 3.256047 1.427063 0.000000 4.358525 2.237037 1.337559 0.000000 2.950020 5.307695 6.004791 6.993418 0.000000 2.491215 4.422992 5.206138 5.994399 1.548062 0.000000 2.487313 4.863720 5.327746 6.476153 1.548751 2.519763 0.000000 1.481670 3.133138 4.173154 4.999578 2.555929 1.541421 2.932866 0.000000 1.483384 3.727144 4.331351 5.568057 2.555187 2.936169 1.541704 2.474461 0.000000 1.464404 1.470796 2.500958 3.616696 4.366611 3.819312 3.811379 2.472029 2.465762 0.000000 4.374334 6.654254 7.209631 8.127645 1.542823 2.558901 2.559276 3.929179 3.928902 5.826763 0.000000 3.450876 1.387850 2.307148 2.316888 6.047222 4.904758 5.895583 3.602993 4.852523 2.597375 7.353011 0.000000 4.475889 2.228186 2.233089 1.412114 7.045423 5.860359 6.800683 4.745859 5.857008 3.683119 8.233259 1.433297 0.000000 4.061109 2.581145 3.708866 3.662173 6.310074 5.084032 6.447480 3.754814 5.437954 3.329945 7.623216 1.416541 2.489004 0.000000 5.741135 3.580658 3.617430 2.562852 8.141289 6.830115 8.054122 5.779787 7.169187 4.992346 9.267199 2.479106 1.415572 2.906147 0.000000 5.391823 3.762881 4.631056 4.193164 7.493037 6.152936 7.734499 4.968375 6.804210 4.700282 8.711680 2.403088 2.801327 1.407122 2.472752 0.000000 6.101528 4.151590 4.600660 3.775529 8.319854 6.937972 8.446954 5.850432 7.556627 5.381014 9.466127 2.801020 2.411414 2.482406 1.405930 1.431492 0.000000 3.316780 5.668428 6.544377 7.564817 1.112941 2.166381 2.166775 2.796713 2.791338 4.568995 2.170128 6.351117 7.497084 6.430266 8.572706 7.638445 8.614923 0.000000 3.440399 5.139062 6.025524 6.677945 2.194505 1.107626 3.491503 2.174366 3.936026 4.633465 2.815337 5.373011 6.350229 5.290582 7.151183 6.208700 7.069019 2.499082 0.000000 2.773722 4.411374 4.927875 5.614733 2.179338 1.107807 2.797046 2.168466 3.348940 4.081119 2.779008 4.903559 5.618401 5.287447 6.568873 6.262635 6.836254 3.083605 1.787484 0.000000 2.761961 4.860686 5.052549 6.136841 2.179582 2.792532 1.107632 3.335167 2.169290 4.065246 2.783059 5.920880 6.619431 6.646604 7.870053 7.867884 8.408639 3.083788 3.815576 2.612878 0.000000 3.438520 5.788928 6.208401 7.415733 2.194588 3.491295 1.107752 3.936510 2.174692 4.626189 2.811886 6.883793 7.804848 7.428818 9.090263 8.747819 9.492223 2.501263 4.350770 3.817383 1.788870 0.000000 2.112011 2.773533 3.846245 4.410722 3.507287 2.176234 3.916076 1.104950 3.413582 2.652614 4.727124 2.860000 3.942318 2.914854 4.834372 4.004922 4.836581 3.813685 2.520067 2.462324 4.124501 4.967109 0.000000 2.155510 3.685284 4.907115 5.742678 2.861058 2.187218 3.389110 1.123985 2.797943 2.817302 4.280504 4.032904 5.340152 3.866508 6.305094 5.091097 6.178040 2.642654 2.476984 3.095125 4.061371 4.211663 1.797340 0.000000 2.165075 4.251869 5.064954 6.291692 2.847237 3.383521 2.179455 2.802564 1.122426 2.827747 4.264721 5.268152 6.429167 5.631416 7.698468 7.021555 7.932773 2.622919 4.199839 4.065432 3.089909 2.470507 3.804059 2.659168 0.000000 2.110655 3.818084 4.127244 5.442859 3.512152 3.923967 2.183218 3.411922 1.106133 2.634081 4.734547 5.109342 5.961102 5.896650 7.343504 7.263413 7.890295 3.811161 4.971256 4.146110 2.474558 2.525259 4.212912 3.793926 1.797135 0.000000 2.095326 2.077157 2.587954 3.849868 4.855011 4.585026 3.969197 3.393748 2.525457 1.102733 6.278289 3.361489 4.224838 4.240224 5.594115 5.570938 6.136095 5.063209 5.499448 4.791726 4.174440 4.603001 3.707596 3.709907 2.889010 2.223522 0.000000 2.165990 2.082535 3.344973 4.284346 4.728997 4.180610 4.388215 2.688845 2.997279 1.118563 6.253474 2.743036 4.042704 3.022613 5.198362 4.415203 5.324384 4.681025 4.815275 4.666415 4.852791 5.129213 2.842107 2.586042 2.945969 3.317271 1.799663 0.000000 5.011653 7.392412 7.916092 8.923759 2.201134 3.526551 2.819504 4.750008 4.259139 6.429547 1.106166 8.197321 9.108193 8.498094 10.205009 9.647470 10.432742 2.522838 3.825128 3.803694 3.137549 2.619106 5.648842 4.985164 4.466219 4.945941 6.741587 6.835799 0.000000 5.009798 7.188606 7.852189 8.674664 2.201080 2.813252 3.527122 4.257573 4.749308 6.429883 1.106213 7.715720 8.625939 7.811102 9.544515 8.799313 9.605938 2.527907 2.616642 3.121769 3.803644 3.825898 4.935100 4.483678 4.970959 5.654903 7.010274 6.741501 1.788536 0.000000 4.555524 6.666270 7.026073 7.872440 2.193332 2.829873 2.823856 4.245235 4.243812 6.014641 1.106981 7.380595 8.091119 7.794350 9.109845 8.828035 9.430015 3.098725 3.197058 2.594936 2.592118 3.182464 4.902794 4.836032 4.820472 4.909203 6.434452 6.603522 1.787592 1.787749 0.000000 3.842278 2.964058 4.297793 4.520107 5.860253 4.740704 6.108474 3.357626 5.084611 3.215163 7.222452 2.203794 3.490375 1.094538 4.000632 2.184393 3.476671 5.807370 4.869673 5.167716 6.482065 7.027830 2.705656 3.169030 5.082327 5.663600 4.176767 2.615311 8.045106 7.360193 7.542866 0.000000 6.592269 4.411035 4.139262 2.882812 8.974179 7.668249 8.826366 6.708199 7.992818 5.868075 10.031000 3.471630 2.185056 3.999985 1.093880 3.474608 2.191701 9.481048 8.012179 7.292811 8.537092 9.859531 5.771893 7.309273 8.597342 8.086423 6.370769 6.170332 10.973972 10.331023 9.779648 5.094490 0.000000 6.095846 4.708181 5.679458 5.288205 7.960535 6.619534 8.355350 5.484337 7.458568 5.471276 9.153122 3.402685 3.896723 2.163794 3.450994 1.095746 2.183021 7.993988 6.514271 6.837899 8.580167 9.347593 4.551121 5.430263 7.556825 8.008291 6.381292 5.024600 10.090250 9.128223 9.353415 2.506939 4.365015 0.000000 7.165071 5.245043 5.635075 4.707565 9.278955 7.853772 9.478902 6.831542 8.626435 6.470443 10.373812 3.895595 3.411671 3.458081 2.168774 2.183502 1.095019 9.565723 7.892726 7.733601 9.429100 10.534697 5.787563 7.126903 8.989097 8.980231 7.226554 6.375752 11.367599 10.446602 10.323767 4.360613 2.529212 2.491643 0.000000 C13H18N4 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 0 212.1658999999999 AuxInfo=1/0/N:11,17,16,15,14,6,7,8,9,10,5,13,12,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.2,15.2/rA:35NNN2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s5;s1s6;s1s7;s1s2;s5;s2;s4s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0286385 0.2316940 0.2115070 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= 48616 LenC2= 8622 LenP2D= 28277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.63D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -723.869912189506 -723.837096497584 0.032815691922 -724.083812154365 -0.246715656781 -724.061103088420 0.022709065945 -724.153095406793 -0.091992318373 -724.170572080336 -0.017476673543 -724.171292408644 -0.000720328308 -724.171521422464 -0.000229013820 -724.171548824741 -0.000027402278 -724.171564983175 -0.000016158434 -724.171564732426 0.000000250750 -724.171565363487 -0.000000631062 -724.171565411492 -0.000000048005 -724.171565460897 -0.000000049405 -724.171565464679 -0.000000003782 -724.171565465038 -0.000000000359 -724.171565465093 -0.000000000055 -724.171565465094 -0.000000000001 -724.171565465 18 7.205707135397e+02 -4.040300457796e+03 1.416819141660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748268. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 3.00D+02 8.50D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 1.49D+02 2.73D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 6.10D-01 7.23D-02. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 3.77D-04 1.82D-03. 58 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 8.61D-08 2.28D-05. 6 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 5.25D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 1.32D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 486 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.444 22.579 159.467 -15.749 13.390 126.112 327.054 62.053 324.782 -55.351 57.895 246.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2388.100S Wed May 3 05:42:34 2017 -14.07471 -14.06187 -14.02445 -13.99899 -9.97670 -9.95875 -9.93778 -9.92711 -9.92640 -9.92478 -9.92262 -9.92045 -9.91641 -9.90341 -9.89290 -9.89258 -9.88318 -0.99942 -0.86981 -0.82728 -0.79128 -0.73683 -0.70824 -0.69359 -0.68635 -0.66426 -0.61855 -0.59294 -0.57243 -0.56322 -0.54971 -0.52778 -0.49641 -0.47911 -0.47695 -0.45778 -0.42373 -0.42182 -0.41024 -0.40638 -0.40300 -0.40086 -0.39308 -0.38305 -0.36688 -0.35615 -0.34940 -0.33961 -0.32872 -0.32655 -0.31876 -0.31594 -0.30739 -0.28574 -0.28110 -0.27467 -0.27201 -0.26974 -0.23084 -0.22169 -0.21441 -0.17610 -0.08059 -0.03174 -0.01616 0.06436 0.07416 0.08078 0.08757 0.09307 0.09972 0.10100 0.10221 0.11190 0.11837 0.12393 0.12743 0.13243 0.13585 0.14272 0.14930 0.15471 0.15819 0.16485 0.17058 0.18134 0.18421 0.18926 0.19357 0.19694 0.20365 0.21317 0.21855 0.22113 0.22483 0.23430 0.23584 0.24358 0.25394 0.26758 0.27068 0.27581 0.28475 0.28736 0.30487 0.31090 0.31884 0.32153 0.32685 0.33330 0.34595 0.35068 0.35400 0.35586 0.36483 0.37206 0.37735 0.37946 0.38384 0.40110 0.40421 0.41204 0.41342 0.42469 0.43723 0.44412 0.45113 0.45968 0.47056 0.47381 0.48190 0.49609 0.50011 0.50563 0.52535 0.53913 0.55319 0.57371 0.58519 0.59327 0.60758 0.61453 0.62026 0.63708 0.66687 0.68202 0.70108 0.72501 0.76375 0.78427 0.81632 0.82187 0.83459 0.87602 0.88230 0.90656 0.91834 0.92494 0.93941 0.95659 0.96417 0.97258 0.97907 1.01002 1.01678 1.05018 1.06534 1.07239 1.08475 1.09345 1.12068 1.13092 1.15325 1.16545 1.17570 1.18712 1.19271 1.20200 1.22650 1.25668 1.26510 1.29253 1.33570 1.42576 1.44724 1.45987 1.47308 1.52724 1.58278 22.26563 22.46483 22.51824 22.55499 22.56223 22.58380 22.60549 22.64324 22.64872 22.66050 22.67753 22.68628 22.76247 31.39792 31.50114 31.53564 31.54908 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 N N N N 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 -0.047718 -0.203552 -0.036215 -0.105205 -0.011589 -0.413500 -0.408497 -0.384344 -0.380957 -0.366178 -0.726412 0.330353 -0.049355 -0.312071 -0.276921 -0.211277 -0.220042 0.189757 0.193405 0.209337 0.208999 0.192688 0.234214 0.169739 0.173721 0.218813 0.242827 0.195690 0.212706 0.212259 0.212446 0.244280 0.254413 0.226918 0.231271 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 C C C C C C C C C C C C C -0.047718 -0.203552 -0.036215 -0.105205 0.178167 -0.010759 -0.006810 0.019608 0.011577 0.072338 -0.089001 0.330353 -0.049355 -0.067791 -0.022508 0.015642 0.011228 0.00000 -7.76349950e-01 1.42192127e+00 1.29972419e+00 2.05444414e+02 2.25785472e+01 1.59467022e+02 -1.57494585e+01 1.33904809e+01 1.26111937e+02 -13.2535 -5.3404 -0.0005 0.0007 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