Gaussian 09 GINC-KIMIK2073 CBGUSER 000107817 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.13419999999985 0 1 AuxInfo=1/0/N:19,13,11,12,18,15,17,16,20,14,10,9,7,8,4,3,5,6,2,1/CRV:8.3,9.3,10.3,16.1,18.1,19.1/rA:39OO1O1OOO1NNNCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s7s10;s11;s2s7s10;s9s13;s3s8s15;s8;s4s17;s18;s5s6s17;s11;s11;s12;s12;s13;s13;s7;s15;s1;s17;s8;s9;s9;s18;s19;s19;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31735.inp" -scrdir="/scratch/" chk=000107817.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 000107817 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 17 17 17 18 18 19 19 19 10 29 14 16 18 38 20 39 20 12 14 27 16 17 31 15 32 33 11 12 14 13 21 22 23 24 15 25 26 16 28 18 20 30 19 34 35 36 37 1.431 0.9727 1.2094 1.2294 1.4268 0.9719 1.359 0.981 1.2242 1.4536 1.3591 1.0107 1.3882 1.4452 1.0161 1.4616 1.0191 1.019 1.5247 1.5338 1.5315 1.5304 1.0966 1.0975 1.0937 1.0933 1.5354 1.0985 1.0975 1.5259 1.0962 1.532 1.5177 1.0972 1.5242 1.0969 1.0951 1.0941 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 20 12 12 14 16 16 17 15 15 32 1 1 1 11 11 12 10 10 10 13 13 21 7 7 7 10 10 23 11 11 11 15 15 25 2 2 7 9 9 9 13 13 16 3 3 8 8 8 8 18 18 20 4 4 4 17 17 19 18 18 18 35 35 36 5 5 6 1 4 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 29 38 39 14 27 27 17 31 31 32 33 33 11 12 14 12 14 14 13 21 22 21 22 22 10 23 24 23 24 24 15 25 26 25 26 26 7 10 10 13 16 28 16 28 28 8 15 15 18 20 30 20 30 30 17 19 34 19 34 34 35 36 37 36 37 37 6 17 17 105.6084 107.9476 111.8543 96.0005 133.7482 130.2501 123.2354 118.9693 117.6253 110.1028 109.9665 106.74 109.3378 117.0599 114.0733 114.7479 114.1135 86.0332 110.1103 110.6272 109.6364 110.691 108.9722 106.7285 87.2018 112.5803 112.823 115.6674 116.973 109.9222 113.435 109.6001 110.1197 109.8554 108.0541 105.4623 132.3913 136.8451 90.7605 112.1826 107.6387 108.1807 109.4343 109.7201 109.6346 124.8713 123.0217 112.0969 112.987 107.1599 107.4305 111.1531 109.8343 108.0771 110.5093 108.8131 106.8108 112.7489 109.3501 108.4132 111.4779 111.3275 110.1027 108.9346 106.318 108.5113 122.8262 111.9533 125.1829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 29 29 29 38 38 38 39 39 14 14 14 27 27 27 12 12 27 27 17 17 31 31 16 16 16 31 31 31 32 32 32 33 33 33 1 1 1 12 12 12 14 14 14 1 1 1 11 11 11 14 14 14 1 1 11 11 12 12 10 10 10 21 21 21 22 22 22 11 11 11 25 25 25 26 26 26 9 9 13 13 28 28 8 8 8 20 20 20 30 30 30 8 8 18 18 30 30 4 4 4 17 17 17 34 34 34 1 1 1 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 18 18 18 20 20 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 11 12 14 17 19 34 6 17 10 23 24 10 23 24 2 10 2 10 3 15 3 15 18 20 30 18 20 30 13 16 28 13 16 28 13 21 22 13 21 22 13 21 22 7 23 24 7 23 24 7 23 24 2 7 2 7 2 7 15 25 26 15 25 26 15 25 26 9 16 28 9 16 28 9 16 28 3 8 3 8 3 8 4 19 34 4 19 34 4 19 34 5 6 5 6 5 6 35 36 37 35 36 37 35 36 37 64.3763 -162.9777 -64.7479 65.34 -170.3546 -53.5134 0.7819 178.6561 0.4954 117.1969 -117.6764 -179.8877 -63.1863 61.9405 -179.9247 -0.4956 0.438 179.867 -0.0044 -178.8748 -175.1481 5.9814 151.6107 -85.6213 30.3124 -33.1845 89.5835 -154.4828 -59.2405 61.2034 179.5983 -176.5825 -56.1387 62.2563 52.4728 175.1474 -67.4107 -81.3672 41.3074 158.7493 -178.4252 -55.7506 61.6913 114.6315 0.8635 -131.1086 -115.2084 131.0236 -0.9485 -0.4383 -114.2063 113.8215 61.9165 -117.467 -64.7623 115.8542 179.8518 0.4683 -178.1364 58.6815 -56.9031 59.2265 -63.9556 -179.5402 -57.8513 178.9666 63.382 -62.2345 178.3679 58.0371 60.8072 -58.5904 -178.9212 175.3798 55.9822 -64.3486 -32.4154 146.4793 89.7463 -91.359 -149.8707 29.024 63.3628 -58.6562 -179.3381 -57.1535 -179.1725 60.1456 -176.7088 61.2722 -59.4097 145.9286 -36.257 -90.1728 87.6416 30.4247 -151.7609 -57.8047 -179.6726 59.94 65.1659 -56.702 -177.0894 -173.6178 64.5143 -55.8732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 10591 LenP2D= 33307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.55D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00288 0.00312 0.00346 0.00402 0.00438 0.00526 0.00645 0.00711 0.00780 0.01077 0.01352 0.01384 0.01572 0.01835 0.01993 0.02232 0.03158 0.03525 0.03605 0.03664 0.03867 0.04262 0.04528 0.04767 0.04796 0.04832 0.04935 0.04952 0.05135 0.05361 0.05429 0.05563 0.05743 0.05789 0.05937 0.06235 0.06793 0.07513 0.07914 0.08091 0.08182 0.08423 0.09934 0.10938 0.12013 0.12245 0.15133 0.15494 0.15775 0.15965 0.15976 0.16018 0.16037 0.16140 0.16180 0.16452 0.16846 0.17558 0.17850 0.18603 0.19516 0.20306 0.20712 0.21561 0.21901 0.22175 0.22705 0.24745 0.24993 0.25453 0.26669 0.26880 0.28120 0.28961 0.29429 0.29691 0.29898 0.30053 0.30587 0.33807 0.33849 0.33939 0.33990 0.33998 0.34039 0.34109 0.34177 0.34266 0.34327 0.34392 0.34418 0.35080 0.36171 0.37379 0.38210 0.41398 0.41849 0.44488 0.44743 0.45046 0.45837 0.46517 0.47913 0.48916 0.51314 0.52744 0.52974 0.83262 0.89708 0.98555 RFO step: Lambda=-1.64980297D-08. 1 2 0.00043253 0.00000010 0.00000008 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.77137 1.87487 2.36124 2.39697 2.79034 1.88611 2.61487 1.88440 2.38011 2.82738 2.63258 1.93102 2.61774 2.77707 1.93762 2.78446 1.94630 1.94005 2.89443 2.96796 2.98695 2.91392 2.09069 2.09773 2.08202 2.08377 2.94115 2.09477 2.09003 2.93442 2.09537 2.94270 2.90229 2.08658 2.88850 2.09911 2.08552 2.08699 2.08346 1.88848 1.86233 1.92392 1.67345 2.29968 2.30888 2.14413 2.11822 2.01119 1.92682 1.97795 1.92542 1.96670 1.91622 1.96587 2.05241 2.01803 1.49850 1.97134 1.91802 1.89247 1.89349 1.92370 1.86175 1.52640 1.99179 1.98931 1.96823 2.01369 1.94261 1.94475 1.92318 1.92085 1.88391 1.92624 1.86283 2.33899 2.36016 1.58388 1.92457 1.95151 1.89088 1.89060 1.89153 1.91393 2.14225 2.12049 2.02003 1.92061 1.90036 1.86920 1.91406 1.95678 1.90160 1.89829 1.87065 1.91737 1.96647 1.88867 1.92214 1.93257 1.93595 1.91080 1.89562 1.88831 1.89964 2.13516 1.96468 2.18323 1.28060 -2.67861 -1.04088 1.13900 -3.01347 -0.92523 0.04091 -3.08570 -0.03253 1.95482 -2.06980 -3.12560 -1.13825 1.12032 -3.09138 0.03229 0.00129 3.12496 0.01537 3.12653 3.00098 -0.17105 2.28229 -1.90255 0.15115 -0.71213 1.38622 -2.84327 -1.35099 0.75359 2.86475 2.76240 -1.41621 0.69495 1.00272 3.11974 -1.13463 -1.25290 0.86412 2.89293 -2.98469 -0.86766 1.16115 1.99356 -0.01619 -2.27525 -2.01054 2.26289 0.00383 0.02859 -1.98117 2.04297 1.17743 -1.94586 -1.11873 2.04116 3.09261 -0.03068 3.04340 0.95263 -1.09707 0.91255 -1.17822 3.05527 -1.11999 3.07243 1.02273 -1.11243 3.03002 0.95461 1.00142 -1.13931 3.06846 3.03113 0.89040 -1.18501 -0.55415 2.61746 1.57011 -1.54146 -2.65188 0.51973 0.91385 -1.15759 2.99610 -1.17619 3.03556 0.90606 2.99221 0.92077 -1.20873 1.54317 -1.58296 -2.63763 0.51943 -0.48991 2.66716 -1.07175 3.10547 1.00879 1.01576 -1.09020 3.09631 3.12625 1.02028 -1.07639 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00006 0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00048 -0.00052 -0.00041 -0.00045 -0.00043 -0.00047 0.00023 0.00025 0.00020 0.00024 0.00026 0.00021 0.00025 0.00027 0.00022 -0.00003 -0.00002 -0.00002 0.00003 0.00011 -0.00004 -0.00005 -0.00002 0.00004 -0.00001 -0.00005 0.00000 -0.00003 0.00005 -0.00002 -0.00006 0.00002 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00008 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00015 0.00004 0.00012 -0.00003 -0.00001 -0.00005 -0.00006 0.00004 0.00002 -0.00001 0.00005 -0.00002 -0.00004 0.00004 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 -0.00011 0.00004 0.00005 0.00004 0.00005 -0.00006 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00004 -0.00009 0.00007 0.00005 -0.00003 -0.00003 0.00006 0.00008 -0.00001 -0.00011 -0.00002 0.00001 0.00005 0.00004 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0.00037 0.00031 2.77133 1.87486 2.36122 2.39700 2.79045 1.88607 2.61482 1.88438 2.38014 2.82737 2.63253 1.93102 2.61771 2.77712 1.93760 2.78441 1.94632 1.94008 2.89445 2.96801 2.98696 2.91391 2.09069 2.09774 2.08204 2.08373 2.94119 2.09477 2.09002 2.93439 2.09536 2.94271 2.90221 2.08658 2.88848 2.09909 2.08551 2.08699 2.08345 1.88843 1.86234 1.92394 1.67347 2.29964 2.30889 2.14398 2.11826 2.01131 1.92678 1.97794 1.92537 1.96663 1.91626 1.96589 2.05239 2.01808 1.49848 1.97130 1.91806 1.89246 1.89352 1.92369 1.86174 1.52638 1.99176 1.98935 1.96812 2.01373 1.94266 1.94479 1.92323 1.92079 1.88387 1.92623 1.86285 2.33899 2.36015 1.58388 1.92455 1.95155 1.89084 1.89051 1.89160 1.91398 2.14223 2.12046 2.02009 1.92069 1.90034 1.86909 1.91404 1.95679 1.90165 1.89833 1.87060 1.91733 1.96646 1.88866 1.92221 1.93250 1.93596 1.91086 1.89562 1.88830 1.89965 2.13519 1.96470 2.18319 1.28126 -2.67799 -1.04026 1.13890 -3.01359 -0.92532 0.04072 -3.08571 -0.03269 1.95452 -2.07001 -3.12551 -1.13830 1.12036 -3.09118 0.03245 0.00124 3.12487 0.01539 3.12652 3.00116 -0.17090 2.28223 -1.90260 0.15110 -0.71234 1.38602 -2.84347 -1.35059 0.75389 2.86511 2.76290 -1.41580 0.69542 1.00273 3.11980 -1.13457 -1.25288 0.86419 2.89301 -2.98466 -0.86759 1.16122 1.99372 -0.01598 -2.27504 -2.01045 2.26304 0.00397 0.02873 -1.98097 2.04315 1.17720 -1.94604 -1.11894 2.04100 3.09242 -0.03083 3.04375 0.95298 -1.09674 0.91285 -1.17792 3.05554 -1.11969 3.07273 1.02300 -1.11248 3.02999 0.95454 1.00143 -1.13928 3.06845 3.03114 0.89043 -1.18502 -0.55457 2.61707 1.56963 -1.54191 -2.65231 0.51934 0.91382 -1.15758 2.99604 -1.17624 3.03555 0.90598 2.99210 0.92070 -1.20887 1.54298 -1.58295 -2.63774 0.51951 -0.48998 2.66727 -1.07145 3.10580 1.00906 1.01608 -1.08985 3.09659 3.12659 1.02066 -1.07608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.001655 0.000433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.222097e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 17 17 17 18 18 19 19 19 10 29 14 16 18 38 20 39 20 12 14 27 16 17 31 15 32 33 11 12 14 13 21 22 23 24 15 25 26 16 28 18 20 30 19 34 35 36 37 1.4665 0.9921 1.2495 1.2684 1.4766 0.9981 1.3837 0.9972 1.2595 1.4962 1.3931 1.0218 1.3852 1.4696 1.0253 1.4735 1.0299 1.0266 1.5317 1.5706 1.5806 1.542 1.1063 1.1101 1.1018 1.1027 1.5564 1.1085 1.106 1.5528 1.1088 1.5572 1.5358 1.1042 1.5285 1.1108 1.1036 1.1044 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 18 20 12 12 14 16 16 17 15 15 32 1 1 1 11 11 12 10 10 10 13 13 21 7 7 7 10 10 23 11 11 11 15 15 25 2 2 7 9 9 9 13 13 16 3 3 8 8 8 8 18 18 20 4 4 4 17 17 19 18 18 18 35 35 36 5 5 6 1 4 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 29 38 39 14 27 27 17 31 31 32 33 33 11 12 14 12 14 14 13 21 22 21 22 22 10 23 24 23 24 24 15 25 26 25 26 26 7 10 10 13 16 28 16 28 28 8 15 15 18 20 30 20 30 30 17 19 34 19 34 34 35 36 37 36 37 37 6 17 17 108.2017 106.7036 110.2325 95.8815 131.7619 132.2889 122.8495 121.365 115.2326 110.3984 113.3284 110.3184 112.6834 109.7912 112.6361 117.5943 115.6244 85.8577 112.9493 109.8943 108.4305 108.4889 110.2198 106.6707 87.4564 114.121 113.979 112.7711 115.3761 111.3031 111.4261 110.1899 110.0566 107.9399 110.3656 106.7323 134.014 135.2272 90.7494 110.2699 111.8133 108.3394 108.3235 108.3767 109.66 122.7421 121.4952 115.7392 110.0427 108.8824 107.0972 109.6678 112.1151 108.9535 108.7641 107.1803 109.857 112.6704 108.2129 110.1306 110.7284 110.9217 109.4808 108.6109 108.1924 108.8413 122.3359 112.5681 125.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 29 29 29 38 38 38 39 39 14 14 14 27 27 27 12 12 27 27 17 17 31 31 16 16 16 31 31 31 32 32 32 33 33 33 1 1 1 12 12 12 14 14 14 1 1 1 11 11 11 14 14 14 1 1 11 11 12 12 10 10 10 21 21 21 22 22 22 11 11 11 25 25 25 26 26 26 9 9 13 13 28 28 8 8 8 20 20 20 30 30 30 8 8 18 18 30 30 4 4 4 17 17 17 34 34 1 1 1 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 18 18 18 20 20 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 11 12 14 17 19 34 6 17 10 23 24 10 23 24 2 10 2 10 3 15 3 15 18 20 30 18 20 30 13 16 28 13 16 28 13 21 22 13 21 22 13 21 22 7 23 24 7 23 24 7 23 24 2 7 2 7 2 7 15 25 26 15 25 26 15 25 26 9 16 28 9 16 28 9 16 28 3 8 3 8 3 8 4 19 34 4 19 34 4 19 34 5 6 5 6 5 6 35 36 37 35 36 37 35 36 73.3732 -153.4728 -59.6379 65.2601 -172.6592 -53.0115 2.3442 -176.7975 -1.8637 112.0027 -118.5908 -179.0835 -65.217 64.1894 -177.1229 1.8502 0.0737 179.0468 0.8805 179.1371 171.9433 -9.8002 130.7657 -109.008 8.6603 -40.8019 79.4245 -162.9073 -77.406 43.1777 164.1383 158.2737 -81.1426 39.818 57.4517 178.7482 -65.0096 -71.7858 49.5107 165.7529 -171.0099 -49.7134 66.5288 114.2228 -0.9277 -130.362 -115.1956 129.6538 0.2195 1.6382 -113.5124 117.0533 67.462 -111.4894 -64.0987 116.95 177.1935 -1.7578 174.374 54.5819 -62.8573 52.2851 -67.507 175.0539 -64.1706 176.0373 58.5981 -63.7375 173.6075 54.6954 57.3771 -65.2778 175.81 173.671 51.0161 -67.8961 -31.7505 149.9693 89.9609 -88.3193 -151.9414 29.7784 52.3597 -66.3249 171.6637 -67.3907 173.9247 51.9132 171.4407 52.7561 -69.2553 88.417 -90.6967 -151.1253 29.761 -28.0695 152.8167 -61.4069 177.9301 57.7994 58.199 -62.4639 177.4054 179.121 58.458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.13419999999985 AuxInfo=1/0/N:19,13,11,12,18,15,17,16,20,14,10,9,7,8,4,3,5,6,2,1/CRV:8.3,9.3,10.3,16.1,18.1,19.1/rA:39OO1O1OOO1NNNCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s7s10;s11;s2s7s10;s9s13;s3s8s15;s8;s4s17;s18;s5s6s17;s11;s11;s12;s12;s13;s13;s7;s15;s1;s17;s8;s9;s9;s18;s19;s19;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.218534 0.000000 5.832861 7.917324 0.000000 6.855126 9.239628 5.123554 0.000000 7.329231 10.233035 3.975953 3.832165 0.000000 5.330030 8.323651 3.972466 3.112839 2.269209 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5.109790 4.383798 3.098779 0.000000 9.133838 10.976942 4.054524 3.395277 4.996097 4.911326 10.809815 3.506814 5.757892 9.015863 7.731350 9.695424 6.486566 10.360560 5.244205 4.033907 2.850309 2.182123 1.104385 4.213804 7.932327 7.730105 10.071824 9.254091 6.792951 6.436299 11.715764 5.236494 9.299407 2.640853 3.927488 5.818540 5.465228 2.517964 1.793199 0.000000 9.454772 11.147061 5.310518 2.635834 5.807970 4.963909 11.360001 4.021846 6.532408 9.444519 8.133242 10.363890 7.064133 10.705178 5.844779 4.893123 3.515821 2.162396 1.102518 4.687380 8.421342 7.885470 10.779669 10.069563 7.607911 6.886393 12.310240 5.497843 9.432333 3.832059 3.989347 6.844787 6.159359 2.516126 1.786970 1.794899 0.000000 7.358828 9.628854 5.317079 0.998086 3.999682 2.075744 9.957648 3.133565 6.665417 7.856575 6.935662 8.918705 5.879941 9.199624 5.372813 4.518535 2.652444 2.005907 3.274387 2.623121 7.649307 6.613522 9.082148 8.955028 6.516002 5.184840 10.972855 5.023771 7.225274 3.688993 2.733396 7.060092 6.774127 2.320876 3.616884 4.142380 3.512746 0.000000 6.488580 9.593393 4.598611 4.914646 0.997183 2.406052 8.934100 3.967536 6.853111 7.163761 6.818818 7.543729 5.435878 8.724163 5.682590 4.553343 3.302989 4.449345 5.769613 1.965568 7.595160 7.132891 7.243553 7.501260 5.333494 4.665999 9.831531 6.144167 6.872238 3.477858 4.486615 6.703057 7.460271 4.400962 6.111977 5.899262 6.587635 4.377108 0.000000 0.5859984 0.1296357 0.1230784 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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 10500 LenP2D= 32929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.70D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1044.34251640709 -1044.18227082229 0.160245584797 -1044.70958841298 -0.527317590690 -1044.71093741124 -0.001348998254 -1044.78985011142 -0.078912700181 -1044.87047566299 -0.080625551566 -1044.87142920922 -0.000953546238 -1044.87174021313 -0.000311003903 -1044.87177288537 -0.000032672247 -1044.87177728921 -0.000004403832 -1044.87167337565 0.000103913560 -1044.87167490586 -0.000001530215 -1044.87167449703 0.000000408830 -1044.87167499272 -0.000000495686 -1044.87167501118 -0.000000018467 -1044.87167501131 -0.000000000128 -1044.87167501142 -0.000000000106 -1044.87167501145 -0.000000000031 -1044.87167501 18 1.041691195906e+03 -5.720714078357e+03 1.997684215012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55201444e+00 -5.68081254e-03 -8.18870463e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 8 7 7 7 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 0.001421958 0.018286540 -0.018511345 0.022253508 -0.000272950 0.062693466 -0.017644397 -0.013353252 -0.047168599 0.012916485 0.002414376 0.027479500 -0.022783671 -0.010387378 -0.013299892 0.028388399 0.030968691 0.008787012 0.029083960 -0.005218393 -0.010642420 -0.000326327 -0.009626941 0.003298804 0.013278663 -0.007264308 0.005175071 -0.022839898 -0.020673989 0.012115516 -0.004630227 -0.002948279 -0.001140742 -0.003268564 0.013385928 -0.027961889 -0.002968600 -0.002124757 0.001131170 -0.009165841 0.002777497 -0.022807569 0.004589496 -0.005130102 -0.009429005 0.002193105 0.026023315 0.052469097 0.006779627 -0.006688526 -0.015892134 -0.014609984 -0.012225510 -0.002028573 0.001685056 0.001449795 0.004703294 -0.014175630 -0.017521952 0.002125913 0.000698088 -0.005282796 -0.001130137 0.001368432 -0.000346875 0.008315474 -0.004959674 0.005613814 -0.003110905 -0.006769418 -0.004857868 -0.002526840 -0.000718767 -0.001708503 -0.007426746 0.000337303 0.005499845 0.001553004 0.007764882 -0.001965292 -0.006244110 0.000405615 0.000835416 0.007670289 -0.003020073 0.005569107 0.017360211 -0.003440558 -0.002129999 -0.003455260 0.001077560 0.003192556 0.004695535 0.003267104 0.001262269 -0.009793950 -0.003209056 -0.009612361 0.004568808 -0.008195301 -0.002956972 -0.010621622 0.006009603 -0.001819210 0.000118398 -0.001341440 -0.004218499 -0.004090946 -0.004635342 0.002141107 0.002393678 0.003258057 0.018360901 -0.003240028 0.001925867 0.010553555 -0.006131525 0.062693466 0.013782385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1044.90314329623 -1044.90316547519 -0.000022178964 -1044.90318948288 -0.000024007688 -1044.90318824016 0.000001242719 -1044.90319070489 -0.000002464730 -1044.90319115323 -0.000000448342 -1044.90319142736 -0.000000274132 -1044.90319142960 -0.000000002239 -1044.90319142971 -0.000000000103 -1044.90319142980 -0.000000000094 -1044.90319143 10 1.040211157526e+03 -5.662129482325e+03 1.969427141262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V V V -18.838483 -18.797261 -18.772606 -18.767039 -18.747264 -18.746304 -14.044575 -14.031528 -13.982235 -10.064837 -10.008380 -10.001191 -9.974421 -9.973343 -9.973087 -9.951379 -9.945948 -9.904614 -9.901534 -9.897358 -1.047265 -0.966811 -0.961291 -0.959751 -0.937300 -0.936814 -0.874394 -0.862821 -0.816598 -0.732165 -0.720617 -0.680843 -0.669848 -0.629190 -0.605384 -0.594104 -0.565960 -0.546221 -0.538354 -0.520352 -0.497702 -0.477085 -0.470844 -0.452345 -0.450187 -0.443282 -0.441591 -0.431773 -0.422750 -0.412112 -0.402916 -0.398901 -0.390384 -0.379288 -0.370870 -0.368777 -0.358368 -0.351755 -0.349888 -0.349671 -0.343068 -0.336355 -0.332995 -0.318199 -0.311653 -0.304206 -0.299391 -0.296088 -0.290218 -0.265179 -0.245473 -0.243394 -0.227418 -0.226048 -0.219975 -0.203909 -0.190738 -0.085370 -0.035907 -0.028416 0.016841 0.038174 0.044134 0.050179 0.059508 0.066643 0.078213 0.079844 0.097102 0.099408 0.105419 0.111391 0.116277 0.121886 0.124130 0.130846 0.134264 0.138877 0.147171 0.153406 0.154861 0.159018 0.164310 0.171303 0.175065 0.177262 0.182337 0.192939 0.202984 0.203401 0.212806 0.224381 0.225331 0.230997 0.242855 0.250412 0.258194 0.259644 0.272915 0.276915 0.292171 0.297648 0.305343 0.314156 0.321230 0.327101 0.341024 0.348446 0.355714 0.357621 0.364547 0.377361 0.383248 0.392442 0.403110 0.414135 0.415677 0.424505 0.427059 0.440836 0.447333 0.455236 0.456809 0.467468 0.477298 0.488117 0.492738 0.503840 0.521611 0.533602 0.535170 0.544498 0.576086 0.582871 0.596690 0.609603 0.623499 0.629538 0.652956 0.659899 0.679611 0.698728 0.701090 0.719698 0.731433 0.740445 0.752645 0.773055 0.781586 0.790636 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85944 0.94516 0.92745 1.32178 1.02464 1.08949 0.52119 0.30929 0.33137 1.13253 0.85917 0.97755 0.84506 1.23324 1.05569 1.08752 0.38627 0.38242 0.26053 1.13252 0.85919 0.97299 0.85536 1.24316 1.09684 1.03796 0.43091 0.37597 0.25576 1.13236 0.85948 0.94290 0.92600 1.29886 1.02623 1.11109 0.51098 0.25056 0.40456 1.13238 0.85933 0.95864 0.88412 1.24429 1.12413 1.07527 0.48583 0.32475 0.28989 1.13253 0.85918 0.97428 0.85541 1.03574 1.14839 1.19369 0.38142 0.28458 0.38876 1.15928 0.83105 0.83632 0.70143 0.97016 1.15516 0.95331 0.18007 0.44627 0.13691 1.15917 0.83109 0.82404 0.72124 0.98476 1.09851 1.02629 0.16179 0.35253 0.21160 1.15935 0.83110 0.83547 0.78882 1.20423 0.89883 0.96494 0.55030 0.16173 0.17882 1.17452 0.81380 0.74575 0.55719 0.89228 0.73816 0.86322 0.02864 -0.04091 0.04829 1.17426 0.81417 0.72376 0.64236 0.85795 0.92044 0.89808 0.06682 0.17173 0.16118 1.17436 0.81422 0.73977 0.63056 0.74836 0.96715 0.90363 0.07060 0.25525 0.10668 1.17430 0.81413 0.72540 0.62060 0.85329 0.89671 0.90494 0.08630 0.15053 0.16899 1.17462 0.81396 0.79379 0.23911 0.88752 0.73589 0.83937 0.15154 0.18984 0.07522 1.17436 0.81406 0.72523 0.62541 0.85564 0.81688 0.91703 0.09625 0.03646 0.20331 1.17459 0.81390 0.78962 0.27381 0.88246 0.76027 0.82317 0.08166 0.13285 0.05982 1.17429 0.81406 0.73222 0.60223 0.80324 0.87380 0.94522 0.00432 0.08651 0.12678 1.17448 0.81411 0.74096 0.57638 0.89500 0.87294 0.76330 0.11486 0.10058 0.04045 1.17421 0.81431 0.72668 0.68452 0.93531 0.86128 0.92553 0.23105 0.12462 0.20704 1.17471 0.81385 0.81265 0.24551 0.70598 0.92453 0.78216 0.17504 0.11345 0.06341 0.50536 0.23950 0.51131 0.27816 0.51083 0.23545 0.51491 0.24705 0.51195 0.26816 0.51203 0.25771 0.48766 0.20105 0.51587 0.26215 0.48338 0.16772 0.50172 0.21116 0.48428 0.19252 0.49426 0.21672 0.50262 0.22057 0.51522 0.26839 0.50834 0.26715 0.50808 0.27868 0.50765 0.24984 0.47250 0.15665 0.47030 0.14338 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O N N N 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 -0.462155 -0.220001 -0.260657 -0.463018 -0.378647 -0.253978 -0.369983 -0.371023 -0.573579 0.179067 -0.430749 -0.410591 -0.395194 0.099146 -0.264627 0.207858 -0.162664 -0.093053 -0.684555 0.188708 0.255134 0.210530 0.253714 0.238034 0.219884 0.230259 0.311282 0.221987 0.348903 0.287121 0.323201 0.289019 0.276811 0.216387 0.224514 0.213244 0.242508 0.370845 0.386316 0.00000 -9.59889065e-01 -1.16598223e-01 -8.82643944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4398 -0.2964 -2.2435 3.3277 -123.1818 -116.5248 -123.5862 -4.5872 -14.5318 -7.2863 -2.0842 4.5728 -2.4886 -4.5872 -14.5318 -7.2863 -81.1955 -3.5390 -40.4213 -4.5827 -34.4651 -153.7146 21.1259 19.5638 -5.0068 34.4665 -8696.4093 -1293.9057 -977.2194 -128.3910 -422.9949 6.4959 1.5687 233.2504 1.8629 -1754.3669 -1760.3553 -310.2159 -47.0462 133.1973 -59.4267 0 -1044.9031914 8.317E-9 1.168E-5 -1.5495561,3.3997878,-1.8502317,-3.4104416,-10.8040678,-5.4172117 C01 [X(C11H19N3O6)] -0.9598891 -0.1165982 -0.8826439 @ -0.000013856 -0.000011558 0.000001937 -0.000007860 0.000001816 -0.000015302 -0.000003102 -0.000006629 -0.000018185 0.000001858 0.000030788 0.000023684 0.000002633 0.000001060 0.000009047 -0.000000250 0.000015183 0.000016497 -0.000012659 -0.000004174 0.000022420 0.000016988 0.000006182 0.000015713 0.000000601 0.000018816 0.000016178 0.000004284 0.000019392 0.000006600 -0.000010263 -0.000002296 -0.000003042 0.000007555 -0.000030068 -0.000014278 0.000009950 0.000007910 -0.000014346 0.000020687 0.000001468 -0.000010310 -0.000012356 -0.000018966 0.000002965 0.000002420 0.000010531 0.000029540 -0.000010156 0.000023869 -0.000026195 -0.000016902 -0.000012983 -0.000026787 -0.000001671 0.000008580 0.000003264 -0.000002457 -0.000040180 -0.000034796 -0.000001579 -0.000000325 0.000002668 -0.000000138 0.000003898 0.000003894 0.000000059 0.000002665 -0.000002103 0.000000742 0.000002120 0.000003757 -0.000004561 -0.000006600 -0.000000597 0.000003232 -0.000003422 0.000000280 0.000000221 -0.000003877 -0.000003148 0.000003934 -0.000001476 0.000000566 0.000010733 -0.000003152 -0.000013560 0.000003615 -0.000006149 0.000003527 0.000007446 0.000000974 -0.000006747 -0.000000981 -0.000000715 0.000001455 -0.000007287 -0.000006950 0.000011933 0.000004047 0.000004094 0.000002316 -0.000001428 0.000009122 0.000005861 0.000001073 0.000002153 0.000004967 0.000000934 0.000004178 0.000004864 0.000006642 -0.000002501 -0.000000080 -0.000002149 -0.000012777 -0.000004459 270.13419999999985 AuxInfo=1/0/N:19,13,11,12,18,15,17,16,20,14,10,9,7,8,4,3,5,6,2,1/CRV:8.3,9.3,10.3,16.1,18.1,19.1/rA:39OO1O1OOO1NNNCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s7s10;s11;s2s7s10;s9s13;s3s8s15;s8;s4s17;s18;s5s6s17;s11;s11;s12;s12;s13;s13;s7;s15;s1;s17;s8;s9;s9;s18;s19;s19;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000107817 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H19N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.13419999999985 0 1 AuxInfo=1/0/N:19,13,11,12,18,15,17,16,20,14,10,9,7,8,4,3,5,6,2,1/CRV:8.3,9.3,10.3,16.1,18.1,19.1/rA:39OO1O1OOO1NNNCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s7s10;s11;s2s7s10;s9s13;s3s8s15;s8;s4s17;s18;s5s6s17;s11;s11;s12;s12;s13;s13;s7;s15;s1;s17;s8;s9;s9;s18;s19;s19;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32476.inp" -scrdir="/scratch/" chk=000107817-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 000107817 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000054 0.107617 0.027642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409251e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.5880002061 238 556 238 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.13419999999985 AuxInfo=1/0/N:19,13,11,12,18,15,17,16,20,14,10,9,7,8,4,3,5,6,2,1/CRV:8.3,9.3,10.3,16.1,18.1,19.1/rA:39OO1O1OOO1NNNCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s7s10;s11;s2s7s10;s9s13;s3s8s15;s8;s4s17;s18;s5s6s17;s11;s11;s12;s12;s13;s13;s7;s15;s1;s17;s8;s9;s9;s18;s19;s19;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.299560 0.000000 6.080726 8.049648 0.000000 7.537506 9.578582 4.956694 0.000000 6.430154 9.374850 3.689692 4.359378 0.000000 6.779981 9.566893 4.963308 2.826484 2.316341 0.000000 3.135888 2.433311 7.255652 9.925051 8.718970 9.492368 0.000000 5.652525 7.788041 2.329906 2.816660 3.151520 3.242388 7.628042 0.000000 5.300459 6.093098 2.856407 6.161268 6.072725 6.825640 5.607246 3.699244 0.000000 1.466545 2.619885 5.739566 7.855071 6.923633 7.462890 2.120544 5.692927 4.384985 0.000000 2.495845 3.378933 4.682732 6.777103 6.391965 6.829011 3.271786 4.576569 3.022053 1.531666 0.000000 2.485407 3.394760 6.006028 8.920429 7.325627 8.279792 1.496183 6.492681 4.804676 1.570578 2.653545 0.000000 3.010224 4.854048 3.265946 5.737199 4.929441 5.585402 4.377995 3.258988 2.486457 2.562326 1.541981 3.301526 0.000000 2.536429 1.249512 7.150026 9.164480 8.499887 8.941745 1.393100 7.120864 5.376068 1.580625 2.634083 2.146266 3.997182 0.000000 4.485131 5.885633 2.465391 4.984740 4.958146 5.479858 5.614362 2.489678 1.473473 3.935431 2.559968 4.662040 1.556391 5.181289 0.000000 5.346231 7.267223 1.268421 4.147281 3.700662 4.432035 6.818549 1.385248 2.506554 5.082789 3.903825 5.662685 2.520561 6.486793 1.552830 0.000000 6.781250 9.162083 2.873374 2.466673 2.429952 2.483766 8.898528 1.469559 4.963276 6.971713 5.966673 7.669626 4.568783 8.456239 3.885232 2.507386 0.000000 7.897848 10.065488 4.118077 1.476586 3.711810 2.887735 10.081268 2.480538 5.857485 8.094958 6.979214 8.950643 5.729059 9.498021 4.841280 3.647705 1.557208 0.000000 8.622294 10.418931 4.216901 2.418686 4.922268 4.402299 10.466210 3.058421 5.624231 8.579714 7.288099 9.414505 6.130577 9.891425 4.922619 3.856105 2.568290 1.528526 0.000000 6.532922 9.292492 3.801545 2.998243 1.383729 1.259499 8.980258 2.445243 5.934097 7.023853 6.303235 7.692332 4.912147 8.557563 4.696281 3.457621 1.535828 2.528542 3.902626 0.000000 3.441949 3.518010 4.817173 7.372985 7.079416 7.645925 3.238539 5.075664 2.598982 2.173308 1.106347 2.843569 2.164187 2.813002 2.720020 4.188435 6.488090 7.468970 7.573191 7.013259 0.000000 2.780202 3.270306 5.192328 6.438959 6.715900 6.775118 3.913497 4.621419 3.473605 2.157161 1.110071 3.563828 2.189331 2.920610 2.844308 4.210134 6.046868 6.856863 7.149568 6.408462 1.777888 0.000000 2.520081 4.079167 6.337056 9.193144 7.157044 8.210455 2.190832 6.803453 5.582780 2.240555 3.458291 1.101758 3.816825 2.887960 5.282331 6.065950 7.846098 9.200068 9.809436 7.665256 3.836465 4.327262 0.000000 3.335797 4.153229 5.418692 8.870399 7.173754 8.331274 2.189851 6.268653 4.186977 2.273107 2.776215 1.102682 3.158468 2.937273 4.305464 5.256300 7.424498 8.739247 9.081689 7.597301 2.658709 3.834047 1.820033 0.000000 3.293299 5.268174 3.083111 6.406673 4.845030 5.939604 4.248114 3.731865 2.692759 2.780341 2.187772 2.953113 1.108503 4.226487 2.171166 2.770900 4.857663 6.186155 6.599635 5.124697 2.554517 3.107679 3.339182 2.567602 0.000000 2.712475 5.153164 3.552849 5.206606 4.283900 4.734158 4.855856 2.973772 3.441748 2.841576 2.184189 3.737548 1.105996 4.359748 2.200835 2.688357 4.162159 5.329493 5.986287 4.215647 3.084620 2.519813 4.007066 3.830729 1.777060 0.000000 4.088382 2.952325 8.084661 10.930753 9.627469 10.480553 1.021848 8.592768 6.372402 3.142316 4.239620 2.306363 5.334971 2.213733 6.519442 7.725381 9.855229 11.057159 11.407359 9.944681 4.065825 4.869484 2.801926 2.795972 5.120745 5.852563 0.000000 4.681107 5.793578 3.309659 4.567490 5.445999 5.505554 5.981479 2.602616 2.104462 4.207635 2.742083 5.218054 2.177148 5.305677 1.108822 2.190738 4.055553 4.704651 4.717357 4.915908 2.962957 2.571366 5.894868 5.018718 3.079585 2.570853 6.911103 0.000000 0.992141 3.091983 6.579129 7.416804 6.826564 6.845655 3.645503 5.835769 5.672596 2.010992 2.779651 3.300391 3.459659 2.704415 4.776217 5.696717 6.991278 7.956441 8.683947 6.748288 3.754869 2.657995 3.440037 4.164003 3.985944 3.069665 4.575560 4.741557 0.000000 7.261984 9.626108 2.396650 3.438264 2.500303 3.305143 9.118413 2.081560 4.920511 7.325724 6.319759 7.827625 4.845249 8.826563 4.090929 2.553380 1.104170 2.222319 2.802384 2.163230 6.717102 6.557660 7.994649 7.442240 4.917334 4.612240 10.027665 4.481107 7.594675 0.000000 5.470266 7.443243 3.246583 2.396575 3.805666 3.300465 7.602570 1.025346 3.968054 5.581497 4.437336 6.597212 3.359984 6.919998 2.652292 2.109218 2.120289 2.627057 3.213989 2.873152 5.014443 4.238981 6.959222 6.506012 4.086084 2.968375 8.595257 2.344741 5.479773 2.970515 0.000000 5.655499 6.659074 2.475232 6.590454 5.907739 6.991762 5.803302 3.958788 1.029937 4.749694 3.584234 4.862805 2.841415 5.803850 2.071181 2.604996 5.040068 6.078263 5.864347 5.975602 3.159112 4.240967 5.543171 4.076596 2.636804 3.782795 6.503993 2.958481 6.171593 4.785765 4.452949 0.000000 6.166057 6.702148 3.278740 6.140414 6.618771 7.200895 6.430353 3.971822 1.026629 5.243140 3.803565 5.746383 3.380840 6.116419 2.103131 2.930101 5.174641 5.832060 5.342654 6.331155 3.306970 4.041663 6.569564 5.136039 3.699592 4.251416 7.164968 2.332444 6.439735 5.123927 4.165975 1.687911 0.000000 8.704608 11.038842 4.841851 2.128014 3.773469 2.878346 10.984955 3.420605 6.855290 8.996253 7.956853 9.796484 6.649891 10.440263 5.848667 4.552750 2.177163 1.110801 2.176917 2.680477 8.481332 7.870296 9.960849 9.587541 7.021315 6.180463 11.959524 5.781808 8.784285 2.603431 3.642706 6.987505 6.853474 0.000000 8.046093 9.584175 3.857414 2.684980 5.233591 4.809357 9.708976 2.732678 4.752290 7.872093 6.500286 8.746305 5.466464 9.102329 4.139262 3.328876 2.813172 2.179095 1.103609 4.253620 6.702554 6.321903 9.239529 8.402969 6.015639 5.455186 10.635647 3.829120 8.085698 3.098697 2.768181 5.109790 4.383798 3.098778 0.000000 9.133837 10.976941 4.054524 3.395277 4.996096 4.911326 10.809815 3.506813 5.757891 9.015863 7.731349 9.695423 6.486566 10.360559 5.244204 4.033906 2.850308 2.182123 1.104386 4.213804 7.932327 7.730105 10.071824 9.254091 6.792951 6.436299 11.715763 5.236494 9.299407 2.640852 3.927488 5.818539 5.465228 2.517963 1.793198 0.000000 9.454771 11.147061 5.310519 2.635834 5.807970 4.963909 11.360001 4.021847 6.532408 9.444519 8.133242 10.363890 7.064134 10.705178 5.844779 4.893123 3.515821 2.162396 1.102518 4.687380 8.421342 7.885470 10.779670 10.069564 7.607911 6.886393 12.310240 5.497844 9.432333 3.832059 3.989348 6.844787 6.159359 2.516126 1.786970 1.794899 0.000000 7.358827 9.628853 5.317080 0.998086 3.999681 2.075743 9.957648 3.133565 6.665416 7.856575 6.935661 8.918704 5.879941 9.199624 5.372813 4.518534 2.652444 2.005907 3.274387 2.623121 7.649307 6.613522 9.082148 8.955028 6.516002 5.184839 10.972854 5.023772 7.225274 3.688993 2.733396 7.060092 6.774127 2.320876 3.616884 4.142380 3.512746 0.000000 6.488579 9.593392 4.598612 4.914646 0.997184 2.406052 8.934100 3.967536 6.853111 7.163761 6.818818 7.543728 5.435878 8.724163 5.682590 4.553342 3.302989 4.449346 5.769614 1.965568 7.595160 7.132890 7.243553 7.501260 5.333494 4.665999 9.831530 6.144167 6.872238 3.477859 4.486615 6.703057 7.460272 4.400963 6.111976 5.899262 6.587636 4.377109 0.000000 C11H19N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.13419999999985 AuxInfo=1/0/N:19,13,11,12,18,15,17,16,20,14,10,9,7,8,4,3,5,6,2,1/CRV:8.3,9.3,10.3,16.1,18.1,19.1/rA:39OO1O1OOO1NNNCCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s7s10;s11;s2s7s10;s9s13;s3s8s15;s8;s4s17;s18;s5s6s17;s11;s11;s12;s12;s13;s13;s7;s15;s1;s17;s8;s9;s9;s18;s19;s19;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5859984 0.1296357 0.1230784 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= 12561 NPrTT= 64023 LenC2= 10500 LenP2D= 32929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.70D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1044.37500387227 -1044.50864635737 -0.133642485100 -1044.62520958829 -0.116563230913 -1043.56180642040 1.063403167883 -1044.81605570978 -1.254249289374 -1044.85372822799 -0.037672518213 -1044.89044623426 -0.036718006265 -1044.90167209124 -0.011225856986 -1044.90310063631 -0.001428545073 -1044.90313424176 -0.000033605447 -1044.90313705547 -0.000002813707 -1044.90320553245 -0.000068476979 -1044.90320597971 -0.000000447257 -1044.90320485563 0.000001124073 -1044.90320730195 -0.000002446321 -1044.90320742174 -0.000000119786 -1044.90320742256 -0.000000000823 -1044.90320742267 -0.000000000105 -1044.90320742277 -0.000000000099 -1044.90320742277 -0.000000000005 -1044.90320742 20 1.040211060604e+03 -5.662129429366e+03 1.969427161133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.35D+02 5.83D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.03D+02 2.77D+00. 117 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.88D-01 5.94D-02. 117 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.94D-04 1.36D-03. 79 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.49D-08 9.42D-06. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.04D-12 1.50D-07. 1 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 8.74D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.236 -10.191 146.003 5.937 -3.453 152.415 240.866 -29.596 240.235 10.246 -28.442 326.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3769.100S Tue Aug 1 03:31:13 2017 -18.83849 -18.79726 -18.77260 -18.76704 -18.74726 -18.74629 -14.04459 -14.03153 -13.98225 -10.06484 -10.00837 -10.00120 -9.97442 -9.97335 -9.97309 -9.95138 -9.94595 -9.90461 -9.90153 -9.89736 -1.04727 -0.96681 -0.96129 -0.95975 -0.93730 -0.93681 -0.87439 -0.86282 -0.81660 -0.73216 -0.72062 -0.68084 -0.66985 -0.62919 -0.60538 -0.59410 -0.56596 -0.54622 -0.53835 -0.52035 -0.49771 -0.47708 -0.47085 -0.45235 -0.45019 -0.44328 -0.44159 -0.43177 -0.42275 -0.41211 -0.40292 -0.39890 -0.39038 -0.37929 -0.37087 -0.36878 -0.35836 -0.35175 -0.34989 -0.34967 -0.34307 -0.33635 -0.33299 -0.31820 -0.31165 -0.30421 -0.29939 -0.29609 -0.29021 -0.26518 -0.24547 -0.24340 -0.22742 -0.22605 -0.21997 -0.20391 -0.19074 -0.08537 -0.03591 -0.02842 0.01684 0.03817 0.04414 0.05018 0.05951 0.06664 0.07820 0.07984 0.09711 0.09940 0.10541 0.11139 0.11628 0.12188 0.12413 0.13084 0.13427 0.13887 0.14717 0.15341 0.15486 0.15902 0.16431 0.17130 0.17506 0.17726 0.18234 0.19294 0.20298 0.20340 0.21280 0.22437 0.22533 0.23099 0.24289 0.25039 0.25819 0.25965 0.27291 0.27692 0.29215 0.29764 0.30533 0.31414 0.32124 0.32709 0.34102 0.34846 0.35573 0.35761 0.36454 0.37736 0.38325 0.39246 0.40312 0.41413 0.41565 0.42451 0.42707 0.44083 0.44733 0.45522 0.45679 0.46747 0.47727 0.48812 0.49275 0.50386 0.52162 0.53360 0.53517 0.54449 0.57609 0.58288 0.59669 0.60961 0.62350 0.62954 0.65295 0.65990 0.67961 0.69874 0.70108 0.71969 0.73144 0.74046 0.75266 0.77307 0.78160 0.79065 0.79954 0.80113 0.82039 0.82796 0.83449 0.83857 0.84920 0.86056 0.87668 0.88137 0.89416 0.93285 0.93739 0.94781 0.96233 0.96715 0.97164 0.98229 1.00088 1.01272 1.02231 1.03144 1.04799 1.06471 1.07267 1.08605 1.09537 1.11304 1.13290 1.14174 1.15242 1.17534 1.19841 1.21451 1.22250 1.27138 1.30102 1.33057 1.39201 1.42205 1.47357 1.52533 1.59045 1.65809 1.67249 1.69428 1.70677 1.73277 22.36605 22.40587 22.49199 22.50436 22.51893 22.58133 22.60540 22.61134 22.62737 22.65296 22.68774 31.45499 31.47989 31.49732 41.42649 41.49621 41.50271 41.51660 41.54662 41.55783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O N N N 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 -0.462093 -0.219975 -0.260727 -0.463064 -0.378653 -0.253957 -0.369984 -0.371164 -0.573555 0.178752 -0.430641 -0.410465 -0.395100 0.099158 -0.264821 0.208076 -0.162541 -0.092907 -0.684618 0.188619 0.255137 0.210516 0.253707 0.238003 0.219895 0.230238 0.311282 0.222043 0.348901 0.287055 0.323225 0.289030 0.276815 0.216357 0.224519 0.213257 0.242505 0.370844 0.386332 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 18 19 20 O O O O O O N N N C C C C C C C C C C C -0.113191 -0.219975 -0.260727 -0.092221 0.007679 -0.253957 -0.058702 -0.047940 -0.007710 0.178752 0.035012 0.081245 0.055033 0.099158 -0.042779 0.208076 0.124514 0.123450 -0.004337 0.188619 0.00000 9.08714361e-01 -5.06788007e-02 -9.41143125e-01 1.82236118e+02 -1.01909681e+01 1.46002889e+02 5.93670184e+00 -3.45261895e+00 1.52415295e+02 -3.8726 0.0003 0.0007 0.0011 0.9903 9.4417 13.7475 17.2072 24.1634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4945 16.8940 24.1283 30.1995 45.1717 59.3304 76.0685 88.3767 107.5597 127.5845 146.3623 155.3776 157.1480 198.6159 207.6733 213.6675 226.1693 241.4005 259.4538 288.0602 296.8566 319.4242 332.5965 337.0090 352.3218 368.1125 392.1538 441.7760 487.2720 541.4256 579.6163 586.4262 600.0466 621.9855 650.6499 663.7284 686.6303 693.6528 699.9338 719.1420 732.1642 754.2482 774.4711 781.0588 829.7510 868.0771 894.4966 910.1749 932.9093 939.6203 954.7554 967.8008 990.8341 1012.0841 1040.1089 1050.4300 1071.4972 1080.0306 1098.5628 1116.0914 1125.1094 1132.7998 1141.9481 1151.2301 1183.1633 1193.3679 1231.7813 1233.5901 1248.1806 1253.2267 1265.1711 1277.2376 1286.6397 1301.0578 1316.2529 1324.0075 1350.7982 1357.6442 1360.1311 1370.7774 1381.3061 1399.3961 1454.7524 1454.9079 1461.1562 1469.8834 1476.7402 1477.1269 1609.0476 1622.8208 1651.7623 1735.2560 2971.2462 2971.4364 2983.7829 2994.9496 2999.4038 3024.7570 3037.5417 3057.2062 3060.3261 3098.0970 3102.0855 3108.3022 3418.9854 3454.5822 3492.1970 3504.5495 3543.7118 3547.2765 3548.9258 6.8445 6.0779 6.7605 6.5307 4.4931 5.0408 7.0836 4.4812 3.7664 4.4168 3.8753 3.3693 4.6448 1.1360 2.0163 1.8983 2.3042 2.9038 2.9546 2.4279 3.8756 3.7760 4.2050 5.9670 2.2137 3.5440 2.6433 3.2101 2.7263 1.3488 1.5716 1.9706 2.9223 1.4739 3.0253 1.8180 2.8813 4.7950 3.0184 4.8760 2.4277 3.2083 3.6310 1.3615 3.1170 3.4532 2.6816 3.0097 1.9105 2.7392 2.9735 2.5438 2.0165 2.0410 2.2072 2.4495 2.0917 2.0851 2.0981 1.2166 2.1674 2.0494 3.0923 1.6238 1.7962 2.2965 1.5013 1.4035 1.5393 1.5184 1.2162 1.4581 1.4748 1.3959 1.6753 1.3560 1.5570 1.9693 1.7108 1.4068 1.3336 1.5149 1.1468 1.4777 1.1613 1.0966 1.0479 1.0908 7.7625 7.3190 1.0911 10.3146 1.0640 1.0850 1.0690 1.0760 1.0362 1.0577 1.0954 1.0845 1.1019 1.0996 1.1101 1.1000 1.0458 1.0649 1.0639 1.0771 1.0949 1.0700 1.0776 0.0007 0.0010 0.0023 0.0035 0.0054 0.0105 0.0241 0.0206 0.0257 0.0424 0.0489 0.0479 0.0676 0.0264 0.0512 0.0511 0.0694 0.0997 0.1172 0.1187 0.2012 0.2270 0.2741 0.3993 0.1619 0.2829 0.2395 0.3691 0.3814 0.2330 0.3111 0.3993 0.6199 0.3360 0.7546 0.4719 0.8003 1.3593 0.8713 1.4857 0.7668 1.0754 1.2832 0.4894 1.2644 1.5332 1.2641 1.4690 0.9797 1.4249 1.5970 1.4038 1.1664 1.2318 1.4068 1.5924 1.4149 1.4330 1.4919 0.8929 1.6165 1.5495 2.3758 1.2680 1.4815 1.9270 1.3421 1.2584 1.4129 1.4050 1.1470 1.4015 1.4384 1.3922 1.7101 1.4006 1.6739 2.1386 1.8648 1.5574 1.4992 1.7479 1.4299 1.8429 1.4608 1.3959 1.3464 1.4023 11.8410 11.3565 1.7538 18.2990 5.5346 5.6441 5.6073 5.6862 5.4926 5.7017 5.9548 5.9724 6.0802 6.2185 6.2941 6.2614 7.2026 7.4875 7.6446 7.7941 8.1014 7.9327 7.9967 0.5937 1.0705 2.6710 0.1901 3.9432 0.2148 1.7003 8.4346 2.7057 4.0724 5.1433 1.0314 1.2927 0.7564 26.7101 58.9431 8.8100 19.0069 38.5446 40.3097 36.4770 7.9043 20.5196 9.3271 37.9962 11.9567 38.7992 9.9141 14.2362 117.2905 119.8550 63.0190 42.8135 80.4759 45.1192 149.3539 34.2487 29.2232 61.2327 7.0573 178.8142 52.2569 82.9530 20.9668 23.8387 11.1765 45.2959 0.5451 2.8563 23.6832 3.1291 8.5044 12.1444 2.6442 14.5157 43.8248 169.5600 19.4893 33.3592 1.4840 26.6834 33.2863 99.0295 38.0234 16.2590 19.4712 1.9798 22.1465 36.1694 0.8967 72.1660 90.1684 9.6773 0.6440 12.1948 6.6607 1.7626 8.5592 66.0433 5.1307 25.8930 51.8650 30.4781 82.9802 71.1880 16.1371 7.1154 7.8222 274.3491 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