Gaussian 09 GINC-KIMIK2124 CBGUSER 000052944 EM64L-G09RevD.01 18-May-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 232.15069999999992 0 1 AuxInfo=1/0/N:18,15,16,17,13,14,12,6,7,8,11,9,10,5,4,3,1,2/E:(3,4)(5,6)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s4s7;s2s4s8;s3s5s6;s5;s7;s8;s12;s13;s14s16;s15;s6;s6;s12;s12;s13;s14;s15;s15;s5;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15803.inp" -scrdir="/scratch/" chk=000052944.chk nprocshared=8 mem=31GB #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 000052944 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 9 10 11 6 9 10 11 12 27 11 19 20 8 9 13 10 14 15 21 22 16 23 17 24 18 25 26 17 28 29 30 31 32 1.217 1.217 1.2284 1.4494 1.3791 1.3788 1.3873 1.4453 1.0158 1.5139 1.0949 1.0947 1.3871 1.4624 1.3797 1.4626 1.3797 1.5239 1.0954 1.0952 1.3978 1.0837 1.3978 1.0836 1.5221 1.096 1.0965 1.4099 1.0869 1.0869 1.0945 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 11 11 12 4 4 4 11 11 19 8 8 9 7 7 10 1 1 4 2 2 4 3 3 5 5 5 5 15 15 21 7 7 16 8 8 17 12 12 12 18 18 25 13 13 17 14 14 16 15 15 15 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 10 10 12 27 27 11 19 20 19 20 20 9 13 13 10 14 14 4 7 7 4 8 8 5 6 6 15 21 22 21 22 22 16 23 23 17 24 24 18 25 26 25 26 26 17 28 28 16 29 29 30 31 32 31 32 32 123.7198 123.7235 112.5566 123.2782 119.3416 117.3764 109.561 108.8611 109.7313 110.5703 108.2947 109.8121 108.053 121.9509 129.996 108.067 121.9452 129.9878 130.1487 124.1852 105.666 130.3496 123.9949 105.6554 125.2618 123.1886 111.5077 112.3951 108.9149 107.2692 109.6557 110.5356 107.9398 117.1109 121.9743 120.9148 117.1128 121.9689 120.9183 112.7352 108.9671 109.9553 108.9863 108.9057 107.1311 120.9393 119.6691 119.3916 120.9409 119.6731 119.386 110.9931 110.0708 111.4981 108.0209 108.4002 107.7311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 12 12 27 27 11 11 11 27 27 27 4 4 19 19 20 20 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 5 5 5 21 21 21 22 22 22 7 7 23 23 8 8 24 24 12 12 12 25 25 25 26 26 26 13 13 28 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 11 19 20 11 19 20 1 7 1 7 2 8 2 8 3 6 3 6 15 21 22 15 21 22 3 5 3 5 3 5 10 14 10 14 1 4 1 4 16 23 16 23 2 4 2 4 17 24 17 24 18 25 26 18 25 26 18 25 26 17 28 17 28 16 29 16 29 30 31 32 30 31 32 30 31 32 14 29 14 29 -90.9319 30.0934 150.2944 89.0773 -149.8974 -29.6964 -0.2993 179.5671 179.6924 -0.4412 0.314 -179.5708 -179.6777 0.4375 0.0004 177.699 -179.2769 -1.5783 89.9956 -31.7249 -148.308 -90.714 147.5656 30.9824 -29.9936 152.2518 -149.9792 32.2662 89.6653 -88.0893 -0.0061 179.9176 -179.9264 -0.0027 -179.862 0.2615 0.0498 -179.8268 -0.0273 179.9707 -179.9284 0.0696 179.8543 -0.2516 -0.0612 179.8329 0.0276 -179.977 179.9329 -0.0717 60.9038 -177.9638 -60.8245 -177.7986 -56.6662 60.473 -58.9127 62.2197 179.359 0.032 -179.9929 -179.966 0.0091 -0.0223 179.9893 179.9822 -0.0061 57.1974 176.7343 -63.7676 -63.9241 55.6128 175.1109 179.5177 -60.9454 58.5527 -0.0075 179.9808 -179.9827 0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8172 LenP2D= 26674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.42D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00417 0.00454 0.00491 0.00726 0.00994 0.01385 0.01665 0.01698 0.01873 0.01965 0.02001 0.02020 0.02064 0.02068 0.02240 0.02246 0.02259 0.03118 0.03499 0.03538 0.04246 0.04463 0.04891 0.05301 0.05500 0.05516 0.05602 0.06672 0.08519 0.09699 0.09826 0.12355 0.12926 0.13156 0.15886 0.15962 0.15986 0.15999 0.16000 0.16005 0.16008 0.16033 0.21944 0.21999 0.22006 0.22097 0.22341 0.22663 0.24160 0.24523 0.24651 0.24752 0.24987 0.25022 0.25138 0.25770 0.30104 0.30276 0.31395 0.34097 0.34124 0.34171 0.34227 0.34256 0.34291 0.34297 0.34300 0.34432 0.34625 0.35174 0.35179 0.35546 0.35559 0.37056 0.38136 0.39160 0.40216 0.42921 0.43656 0.45056 0.45716 0.47141 0.47203 0.48040 0.48689 0.49844 0.88799 0.95910 0.96787 RFO step: Lambda=-1.24592594D-08. 1 2 0.00079634 0.00000034 0.00000016 0.00000006 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 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 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 2.37335 2.37011 2.38908 2.74579 2.69192 2.69855 2.60836 2.78959 1.93006 2.93314 2.08831 2.09004 2.67751 2.82988 2.65032 2.83062 2.65030 2.92444 2.08574 2.09201 2.68217 2.06818 2.68226 2.06815 2.91646 2.09415 2.08966 2.67964 2.06980 2.06975 2.09262 2.08756 2.09025 2.15692 2.15864 1.95961 2.12711 2.07990 2.07073 1.93862 1.91289 1.86999 1.93696 1.89758 1.90629 1.89365 2.11936 2.27017 1.89466 2.11971 2.26881 2.17517 2.26833 1.83958 2.17932 2.26656 1.83704 2.15840 2.13219 1.99172 1.97888 1.86349 1.88966 1.91306 1.92388 1.89216 2.05188 2.10824 2.12306 2.05178 2.10785 2.12355 1.98429 1.87880 1.89382 1.91547 1.92268 1.86449 2.11191 2.08829 2.08298 2.11172 2.08839 2.08308 1.94310 1.93618 1.94357 1.87859 1.88948 1.86993 -1.26918 0.87744 2.94384 1.72611 -2.41046 -0.34405 -0.12478 3.03101 -3.13490 0.02089 0.13598 -3.02839 -3.13724 -0.01842 0.01206 3.10934 3.04012 -0.14578 1.59882 -0.50969 -2.54377 -1.42982 2.74486 0.71078 -0.45071 2.73445 -2.58341 0.60176 1.60276 -1.49527 0.00417 -3.13902 -3.13870 0.00129 -3.14127 -0.01493 0.00175 3.12809 -0.00267 -3.14031 3.13733 -0.00030 3.12542 0.00818 -0.01439 -3.13164 0.00110 3.13899 3.14071 -0.00458 1.09793 -3.05963 -1.04783 -3.10496 -0.97933 1.03247 -1.02361 1.10201 3.11381 0.00173 -3.13776 3.13933 -0.00017 -0.00202 3.13757 -3.13988 -0.00029 1.00040 3.09205 -1.11010 -1.10473 0.98692 3.06796 3.13026 -1.06128 1.01976 0.00062 -3.13897 3.14012 0.00052 -0.00001 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 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 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 -0.00002 0.00001 -0.00006 -0.00007 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00003 -0.00002 0.00002 0.00002 -0.00006 0.00005 0.00002 0.00001 -0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00023 0.00024 0.00019 0.00076 0.00077 0.00072 0.00025 0.00044 -0.00023 -0.00004 -0.00048 -0.00047 0.00000 0.00001 0.00017 0.00017 -0.00009 -0.00009 0.00006 0.00006 0.00004 0.00031 0.00031 0.00030 0.00005 0.00004 0.00000 0.00000 0.00009 0.00009 -0.00005 0.00005 -0.00009 0.00000 0.00025 0.00005 0.00031 0.00010 0.00001 0.00001 -0.00004 -0.00005 0.00003 0.00003 -0.00008 -0.00008 -0.00002 0.00000 0.00010 0.00013 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00007 0.00006 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00021 0.00022 0.00019 0.00021 0.00022 0.00020 0.00022 0.00023 0.00021 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00001 0.00008 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00004 0.00001 0.00003 -0.00009 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00006 -0.00004 0.00000 0.00005 0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00028 0.00032 0.00029 0.00056 0.00060 0.00057 0.00017 0.00013 -0.00008 -0.00012 -0.00018 -0.00015 0.00007 0.00010 -0.00007 -0.00020 -0.00010 -0.00022 -0.00032 -0.00035 -0.00032 -0.00030 -0.00032 -0.00029 -0.00027 -0.00015 -0.00033 -0.00021 -0.00036 -0.00023 -0.00003 -0.00003 -0.00001 -0.00001 0.00005 0.00009 0.00003 0.00007 0.00007 -0.00002 0.00009 0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00006 0.00002 -0.00005 0.00002 0.00001 0.00004 0.00005 0.00006 0.00009 0.00010 0.00000 0.00003 0.00003 -0.00006 -0.00005 0.00002 0.00004 0.00006 0.00005 -0.00001 -0.00002 0.00015 0.00015 0.00015 0.00012 0.00011 0.00012 0.00011 0.00011 0.00011 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00008 -0.00011 0.00000 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00006 0.00006 -0.00008 -0.00002 0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00008 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00007 -0.00004 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00051 0.00056 0.00048 0.00132 0.00137 0.00129 0.00042 0.00057 -0.00031 -0.00016 -0.00066 -0.00062 0.00007 0.00011 0.00010 -0.00002 -0.00019 -0.00031 -0.00027 -0.00029 -0.00028 0.00001 -0.00001 0.00000 -0.00023 -0.00011 -0.00033 -0.00021 -0.00026 -0.00014 -0.00008 0.00002 -0.00011 0.00000 0.00030 0.00014 0.00033 0.00017 0.00008 -0.00001 0.00005 -0.00005 0.00003 -0.00002 -0.00009 -0.00013 -0.00008 0.00002 0.00005 0.00015 0.00004 0.00006 0.00006 0.00009 0.00012 0.00011 0.00006 0.00009 0.00008 -0.00008 -0.00006 0.00002 0.00003 0.00008 0.00007 -0.00002 -0.00003 0.00036 0.00037 0.00035 0.00033 0.00034 0.00032 0.00033 0.00034 0.00032 0.00000 0.00000 -0.00002 -0.00001 2.37334 2.37010 2.38904 2.74570 2.69181 2.69855 2.60839 2.78960 1.93006 2.93315 2.08832 2.09004 2.67752 2.82990 2.65030 2.83059 2.65030 2.92440 2.08575 2.09200 2.68217 2.06818 2.68226 2.06815 2.91646 2.09416 2.08966 2.67964 2.06980 2.06975 2.09261 2.08756 2.09026 2.15695 2.15866 1.95965 2.12709 2.07992 2.07070 1.93868 1.91294 1.86992 1.93693 1.89762 1.90623 1.89365 2.11936 2.27017 1.89466 2.11972 2.26881 2.17526 2.26824 1.83958 2.17933 2.26655 1.83703 2.15836 2.13226 1.99168 1.97888 1.86354 1.88964 1.91305 1.92389 1.89213 2.05187 2.10825 2.12306 2.05177 2.10787 2.12354 1.98430 1.87882 1.89380 1.91547 1.92267 1.86449 2.11192 2.08828 2.08298 2.11172 2.08839 2.08308 1.94312 1.93617 1.94360 1.87859 1.88946 1.86990 -1.26867 0.87800 2.94432 1.72743 -2.40909 -0.34276 -0.12436 3.03158 -3.13521 0.02074 0.13532 -3.02900 -3.13717 -0.01831 0.01216 3.10932 3.03993 -0.14609 1.59855 -0.50998 -2.54405 -1.42980 2.74485 0.71078 -0.45094 2.73434 -2.58373 0.60155 1.60249 -1.49541 0.00409 -3.13900 -3.13881 0.00129 -3.14097 -0.01478 0.00208 3.12827 -0.00259 -3.14032 3.13738 -0.00035 3.12545 0.00816 -0.01447 -3.13177 0.00102 3.13901 3.14076 -0.00443 1.09797 -3.05957 -1.04777 -3.10486 -0.97922 1.03258 -1.02355 1.10209 3.11389 0.00165 -3.13782 3.13934 -0.00013 -0.00194 3.13764 -3.13990 -0.00032 1.00076 3.09242 -1.10975 -1.10441 0.98726 3.06827 3.13059 -1.06094 1.02008 0.00062 -3.13897 3.14010 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.003408 0.000796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.402002e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 9 10 11 6 9 10 11 12 27 11 19 20 8 9 13 10 14 15 21 22 16 23 17 24 18 25 26 17 28 29 30 31 32 1.2559 1.2542 1.2642 1.453 1.4245 1.428 1.3803 1.4762 1.0213 1.5521 1.1051 1.106 1.4169 1.4975 1.4025 1.4979 1.4025 1.5475 1.1037 1.107 1.4193 1.0944 1.4194 1.0944 1.5433 1.1082 1.1058 1.418 1.0953 1.0953 1.1074 1.1047 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 11 11 12 4 4 4 11 11 19 8 8 9 7 7 10 1 1 4 2 2 4 3 3 5 5 5 5 15 15 21 7 7 16 8 8 17 12 12 12 18 18 25 13 13 17 14 14 16 15 15 15 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 10 10 12 27 27 11 19 20 19 20 20 9 13 13 10 14 14 4 7 7 4 8 8 5 6 6 15 21 22 21 22 22 16 23 23 17 24 24 18 25 26 25 26 26 17 28 28 16 29 29 30 31 32 31 32 32 123.5823 123.6809 112.2774 121.8742 119.1697 118.644 111.0746 109.6003 107.1428 110.9794 108.7235 109.2221 108.4983 121.4306 130.0711 108.5563 121.4505 129.9932 124.6281 129.9656 105.4003 124.8659 129.8642 105.2546 123.6672 122.1653 114.1171 113.3816 106.7701 108.2695 109.6101 110.2305 108.4127 117.564 120.793 121.6426 117.5583 120.7709 121.6705 113.6912 107.6473 108.5082 109.7482 110.1616 106.8275 121.0037 119.6501 119.3461 120.9928 119.6556 119.3515 111.3315 110.935 111.3582 107.6352 108.2592 107.1389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 12 12 27 27 11 11 11 27 27 27 4 4 19 19 20 20 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 5 5 5 21 21 21 22 22 22 7 7 23 23 8 8 24 24 12 12 12 25 25 25 26 26 26 13 13 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 11 19 20 11 19 20 1 7 1 7 2 8 2 8 3 6 3 6 15 21 22 15 21 22 3 5 3 5 3 5 10 14 10 14 1 4 1 4 16 23 16 23 2 4 2 4 17 24 17 24 18 25 26 18 25 26 18 25 26 17 28 17 28 16 29 16 29 30 31 32 30 31 32 30 31 32 14 29 14 -72.7184 50.2734 168.6698 98.8989 -138.1092 -19.7129 -7.1495 173.6641 -179.6165 1.1971 7.7911 -173.5138 -179.7506 -1.0555 0.6912 178.1521 174.1862 -8.3529 91.6055 -29.2033 -145.7473 -81.9226 157.2686 40.7247 -25.8239 156.6724 -148.0182 34.4781 91.8311 -85.6726 0.2389 -179.8527 -179.8345 0.0739 -179.9817 -0.8553 0.1001 179.2266 -0.1531 -179.9262 179.756 -0.0172 179.0736 0.4684 -0.8244 -179.4296 0.0628 179.8509 179.9495 -0.2624 62.9069 -175.304 -60.0361 -177.9009 -56.1117 59.1561 -58.6487 63.1404 178.4083 0.099 -179.7806 179.8701 -0.0095 -0.1159 179.7693 -179.902 -0.0168 57.3185 177.1614 -63.6039 -63.2965 56.5463 175.781 179.3504 -60.8068 58.4279 0.0356 -179.85 179.9155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:18,15,16,17,13,14,12,6,7,8,11,9,10,5,4,3,1,2/E:(3,4)(5,6)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s4s7;s2s4s8;s3s5s6;s5;s7;s8;s12;s13;s14s16;s15;s6;s6;s12;s12;s13;s14;s15;s15;s5;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.633269 0.000000 4.111325 3.436262 0.000000 2.355279 2.356962 2.761743 0.000000 4.309533 4.893488 2.324019 3.597236 0.000000 2.981154 2.984470 2.415882 1.449407 2.399227 0.000000 2.370552 3.469869 4.388820 2.264883 5.572088 3.671530 0.000000 3.470476 2.368707 4.210685 2.264675 5.713673 3.671405 1.387132 0.000000 1.216986 3.480277 3.584903 1.379115 4.292395 2.494403 1.462378 2.306501 0.000000 3.479434 1.217023 3.212181 1.378836 4.589865 2.494202 2.306876 1.462587 2.293909 0.000000 3.633591 3.607439 1.228365 2.421119 1.387293 1.513856 4.407779 4.400432 3.288221 3.271910 0.000000 5.439778 5.971763 2.896775 4.863974 1.445305 3.785073 6.695618 6.829055 5.486948 5.752417 2.492762 0.000000 3.033339 4.730505 5.580354 3.618588 6.756275 4.983777 1.379666 2.419325 2.575962 3.628846 5.655582 7.812669 0.000000 4.731718 3.030079 5.291238 3.618407 6.994909 4.983687 2.419314 1.379732 3.628530 2.576126 5.643940 8.046373 2.847268 0.000000 5.414653 6.861255 3.571188 5.430896 2.467672 4.592400 6.893571 7.268144 5.706081 6.428896 3.331368 1.523891 7.818266 8.486201 0.000000 4.403322 5.088882 6.435213 4.580203 7.874940 6.016442 2.369625 2.751559 3.785840 4.191508 6.671146 8.903294 1.397828 2.442995 8.966027 0.000000 5.091129 4.400210 6.313125 4.580107 7.977432 6.016378 2.751516 2.369654 4.191218 3.786019 6.666251 9.005771 2.443028 1.397768 9.261883 1.409936 0.000000 5.290583 7.586765 4.591567 5.812229 3.003745 4.937399 7.179357 7.770633 5.869516 7.004894 4.031956 2.536130 8.006561 9.069254 1.522116 9.275773 9.748116 0.000000 2.693889 3.947930 3.246883 2.079820 2.504729 1.094906 3.999768 4.299305 2.632915 3.323218 2.157626 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0.81415 0.79305 0.18114 0.87116 0.75188 0.88874 0.04870 0.14399 0.05177 1.17426 0.81427 0.73550 0.60408 0.83853 0.93258 0.89095 0.11407 0.12157 0.16738 1.17434 0.81399 0.75587 0.53454 0.90397 0.96459 0.76801 0.06875 0.17891 0.19154 1.17434 0.81399 0.75613 0.53542 0.90414 0.96523 0.76691 0.06516 0.18408 0.18761 1.17426 0.81428 0.72902 0.58379 0.93386 0.85496 0.89128 0.19589 0.04632 0.12399 1.17441 0.81412 0.75947 0.51155 0.91306 0.93108 0.76900 0.08565 0.04961 0.20845 1.17441 0.81412 0.75963 0.51192 0.92455 0.91701 0.77115 0.15581 -0.04011 0.22796 1.17421 0.81438 0.72649 0.66703 0.92165 0.90343 0.90102 0.21834 0.17876 0.19004 0.51224 0.23776 0.50847 0.20732 0.51436 0.22753 0.51972 0.27135 0.51617 0.21044 0.51586 0.20902 0.51771 0.27506 0.51584 0.24540 0.50057 0.19310 0.51867 0.24074 0.51865 0.24039 0.51593 0.28172 0.51479 0.25505 0.51493 0.25956 -0.7199 -1.3946 2.0377 2.5721 -71.3574 -114.7619 -104.2434 -4.9695 -9.7318 5.9691 25.4302 -17.9743 -7.4558 -4.9695 -9.7318 5.9691 43.1736 -13.2177 14.7439 28.3568 -2.0404 -15.5164 3.9640 8.5820 -8.0920 -9.3388 -5318.0036 -1195.4548 -435.7650 -107.1838 -138.3268 -101.1616 11.2711 -3.2020 2.1728 -1137.7088 -1060.8764 -268.6300 15.3018 -7.1902 -6.4923 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 0 232.15069999999992 AuxInfo=1/0/N:18,15,16,17,13,14,12,6,7,8,11,9,10,5,4,3,1,2/E:(3,4)(5,6)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s4s7;s2s4s8;s3s5s6;s5;s7;s8;s12;s13;s14s16;s15;s6;s6;s12;s12;s13;s14;s15;s15;s5;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705890 0.000000 3.713685 3.845717 0.000000 2.374827 2.379063 2.814435 0.000000 4.154542 5.028872 2.332009 3.677569 0.000000 2.950505 2.960146 2.469170 1.453008 2.462749 0.000000 2.497195 3.590857 4.256104 2.324805 5.626206 3.730800 0.000000 3.591933 2.495013 4.286505 2.325619 5.834238 3.732087 1.416877 0.000000 1.255922 3.566336 3.381225 1.424501 4.302806 2.535785 1.497507 2.365682 0.000000 3.567235 1.254207 3.449824 1.428009 4.745978 2.540039 2.366866 1.497900 2.368694 0.000000 3.382020 3.824490 1.264247 2.478372 1.380283 1.552149 4.398347 4.502967 3.212420 3.449543 0.000000 5.195020 6.180762 2.867764 4.945936 1.476188 3.864569 6.687621 6.931632 5.437553 5.929820 2.497238 0.000000 3.208965 4.881533 5.384222 3.702215 6.802770 5.067695 1.402489 2.459060 2.629354 3.706404 5.626972 7.764889 0.000000 4.883291 3.205162 5.432185 3.703180 7.149568 5.069453 2.459293 1.402481 3.705482 2.628874 5.792174 8.187592 2.879986 0.000000 5.151305 7.181659 3.592425 5.575460 2.527299 4.704566 6.942608 7.461952 5.685516 6.698998 3.381253 1.547548 7.813537 8.731799 0.000000 4.596924 5.270002 6.329814 4.681629 7.961249 6.116889 2.413251 2.798562 3.862688 4.275562 6.701561 8.906587 1.419344 2.469455 9.035850 0.000000 5.272914 4.593377 6.349894 4.682101 8.109504 6.117693 2.798874 2.413211 4.275232 3.862651 6.770509 9.091024 2.469547 1.419391 9.440658 1.418004 0.000000 5.293108 7.922808 4.692299 6.080334 3.109780 5.137423 7.450097 8.119183 6.067912 7.366730 4.149269 2.587679 8.269263 9.462799 1.543324 9.594989 10.123434 0.000000 2.813597 3.842248 3.309403 2.099936 2.611081 1.105086 4.140312 4.382341 2.780948 3.343540 2.204226 4.068451 5.374469 5.751343 4.737616 6.537662 6.693817 4.826731 0.000000 3.988000 2.525699 2.995280 2.069260 2.931179 1.106004 4.369603 4.027493 3.402075 2.602725 2.175897 4.287629 5.760637 5.229213 5.380900 6.655011 6.435443 5.864040 1.802568 0.000000 5.523523 5.944582 2.492932 5.011178 2.082681 4.088137 6.655702 6.759440 5.574695 5.783813 2.587727 1.103727 7.731536 7.911482 2.181659 8.758010 8.836707 3.529450 4.557051 4.412729 0.000000 6.106202 6.819634 3.826050 5.747405 2.104588 4.514149 7.642237 7.818273 6.353411 6.704882 3.321033 1.107046 8.768192 9.077500 2.192100 9.911890 10.048028 2.837901 4.613856 4.754570 1.793222 0.000000 3.069681 5.766698 5.746438 4.239049 6.972901 5.468511 2.176314 3.452174 2.934001 4.540564 5.929589 7.867280 1.094434 3.974369 7.710087 2.200497 3.468420 8.030784 5.613676 6.294945 7.929594 8.883703 0.000000 5.767591 3.064684 5.824841 4.240033 7.558374 5.470831 3.452173 2.176061 4.539052 2.932423 6.202702 8.587946 3.974350 1.094420 9.283092 3.468532 2.200820 10.086218 6.235906 5.416753 8.235534 9.414061 5.068693 0.000000 6.161447 8.012064 4.295639 6.545881 3.449763 5.696247 7.846557 8.330205 6.664259 7.586127 4.282443 2.159342 8.673105 9.545123 1.108176 9.848048 10.237399 2.183040 5.803909 6.304681 2.460079 2.517767 8.563849 10.064300 0.000000 4.465322 6.826269 3.151304 5.102254 2.772814 4.496336 6.170288 6.785454 5.012944 6.204768 3.184714 2.168908 6.932721 8.015602 1.105802 8.139870 8.615465 2.186568 4.617855 5.309483 2.492190 3.092080 6.790094 8.636378 1.777738 0.000000 4.274849 5.349085 3.228077 3.915894 1.021344 2.571751 5.950092 6.204315 4.536458 5.075392 2.079071 2.160497 7.133376 7.560468 3.019838 8.342741 8.525968 3.102340 2.313570 2.975734 2.980832 2.414439 7.257631 7.981815 3.986294 3.400775 0.000000 5.363235 6.360018 7.273579 5.719579 8.904314 7.139517 3.410538 3.893710 4.788528 5.369612 7.676542 9.798382 2.179981 3.453721 9.812912 1.095289 2.175482 10.336077 7.506966 7.720777 9.656187 10.827154 2.535426 4.365806 10.595980 8.867744 9.285515 0.000000 6.362961 5.359327 7.304040 5.720204 9.136223 7.140660 3.893994 3.410525 5.369235 4.788274 7.781967 10.091423 3.453784 2.180062 10.460936 2.175518 1.095264 11.186621 7.744985 7.386418 9.781111 11.045257 4.365573 2.536001 11.225443 9.624694 9.573390 2.491649 0.000000 6.177645 8.449408 5.357515 6.754127 3.466679 5.648534 8.319802 8.898083 6.898504 8.016730 4.707879 2.843950 9.216609 10.255418 2.202607 10.537916 11.000324 1.107367 5.288243 6.225348 3.841418 2.645396 9.021525 10.815606 2.563207 3.114340 3.283428 11.317139 12.065410 0.000000 5.693928 8.766863 5.440334 6.806059 4.123188 6.007685 7.918610 8.719645 6.594110 8.111831 5.028556 3.542083 8.585349 10.039287 2.195573 9.925425 10.575741 1.104691 5.672597 6.817359 4.360124 3.835893 8.220446 10.734280 2.512664 2.544771 4.152003 10.577507 11.632126 1.785445 0.000000 4.486840 7.375071 4.515985 5.396394 2.851370 4.482220 6.766763 7.488169 5.330582 6.754913 3.777839 2.892401 7.594169 8.863808 2.201995 8.956080 9.513155 1.106115 4.000895 5.271042 3.892992 3.250522 7.341705 9.521953 3.110843 2.536797 2.616071 9.705249 10.595665 1.793683 1.778764 0.000000 0.9225495 0.2071848 0.1850066 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8114 LenP2D= 26413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.86D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.505181711989 -837.280050566596 0.225131145393 -837.814935438207 -0.534884871612 -837.869733734711 -0.054798296503 -837.909328849732 -0.039595115021 -837.921646673223 -0.012317823491 -837.924007043590 -0.002360370368 -837.924086701570 -0.000079657980 -837.924104316965 -0.000017615395 -837.924108304221 -0.000003987256 -837.924135937896 -0.000027633675 -837.924136179045 -0.000000241149 -837.924136148778 0.000000030267 -837.924136268212 -0.000000119434 -837.924136284128 -0.000000015916 -837.924136284626 -0.000000000498 -837.924136284659 -0.000000000033 -837.924136284674 -0.000000000015 -837.924136285 18 8.353575194052e+02 -4.512384887787e+03 1.561007492846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83236613e-01 -5.48668361e-01 8.01706315e-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 8 8 8 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 -0.043912105 -0.045311130 0.021511223 -0.018846196 0.059764588 0.005299931 0.010127666 0.008226940 -0.045108830 -0.040239345 0.012904349 0.024564111 0.011411770 0.005866552 0.002989093 0.008282732 -0.003106880 0.002179458 0.006439163 -0.000981514 -0.002112707 0.006251027 -0.002607227 -0.002243355 0.034807385 0.004275330 -0.015911635 0.029105877 -0.016371945 -0.013733021 -0.029043908 -0.009880485 0.036632473 -0.004948963 0.004074336 -0.007238415 0.002166429 -0.013658599 0.000355974 0.007198287 0.010899232 -0.003576836 -0.001635461 -0.004472819 -0.002945704 0.011564435 -0.000537026 -0.004282792 0.010426466 -0.005695861 -0.003417965 -0.001218965 -0.004273236 0.000417570 0.000038811 -0.003290553 0.005525092 0.002937968 0.005833098 0.003455479 0.002164816 0.004733949 -0.003685483 -0.008218146 0.001977991 0.001592433 -0.003262351 -0.006680936 0.001743769 -0.000335350 0.007609948 -0.000654832 -0.004898323 0.002036064 -0.005831219 0.005123895 0.001318048 -0.004332221 0.001913652 -0.002441318 0.003981817 0.004374151 -0.003659977 -0.001394407 0.005374818 0.000972219 -0.002181277 -0.006841767 0.000868293 0.005068484 -0.001524483 -0.006601687 -0.001007616 0.005216015 -0.001789746 0.004341407 0.059764588 0.014413054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.947381469332 -837.947410261533 -0.000028792201 -837.947408966716 0.000001294818 -837.947410504235 -0.000001537520 -837.947410520196 -0.000000015961 -837.947410530285 -0.000000010089 -837.947410532157 -0.000000001872 -837.947410532289 -0.000000000132 -837.947410532278 0.000000000011 -837.947410532 9 8.339522144865e+02 -4.467310270198e+03 1.539438599965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85913 0.97872 0.85592 1.19849 1.13756 1.03157 0.35287 0.29219 0.36642 1.13255 0.85912 0.97930 0.85570 1.28175 1.04979 1.03568 0.42519 0.21370 0.36617 1.13252 0.85918 0.97411 0.85658 1.27412 1.03980 1.06315 0.43257 0.38525 0.23559 1.15922 0.83097 0.82659 0.70024 0.97826 0.97467 1.12948 0.14026 0.06529 0.40760 1.15917 0.83116 0.82534 0.70616 0.96375 1.16726 0.97681 0.09351 0.48638 0.15739 1.17423 0.81421 0.72972 0.69068 0.78246 0.97462 0.91354 0.07872 0.20856 0.15056 1.17431 0.81379 0.75126 0.49794 0.88843 0.93130 0.80322 -0.01381 -0.22794 0.19335 1.17431 0.81378 0.75151 0.49782 0.90827 0.90993 0.80428 -0.02691 -0.20963 0.19174 1.17454 0.81387 0.79389 0.22501 0.89691 0.83602 0.75296 0.11485 0.10723 0.16398 1.17455 0.81389 0.79504 0.21948 0.86696 0.86543 0.75108 0.16862 0.06859 0.16700 1.17456 0.81418 0.79260 0.21827 0.86074 0.73649 0.87866 0.03867 0.15979 0.04312 1.17433 0.81428 0.73429 0.62309 0.84561 0.91621 0.86773 0.12691 0.11372 0.15285 1.17439 0.81402 0.75549 0.55819 0.89484 0.95537 0.75865 0.07729 0.17156 0.19412 1.17439 0.81402 0.75565 0.55912 0.89328 0.95712 0.75815 0.07031 0.17768 0.19287 1.17431 0.81431 0.72723 0.60345 0.92438 0.84777 0.88261 0.18059 0.06258 0.12387 1.17444 0.81415 0.75938 0.52406 0.90392 0.92640 0.76431 0.07699 0.04546 0.22185 1.17444 0.81415 0.75939 0.52431 0.91995 0.90968 0.76503 0.15601 -0.03669 0.22480 1.17426 0.81441 0.72504 0.67959 0.90932 0.90447 0.88890 0.21050 0.19725 0.18344 0.50874 0.24521 0.50218 0.21808 0.50939 0.23467 0.51434 0.27811 0.51098 0.22070 0.51085 0.22009 0.51262 0.28528 0.51149 0.25031 0.49711 0.20009 0.51434 0.24777 0.51431 0.24759 0.51058 0.28733 0.51057 0.26057 0.51075 0.27213 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 O O O 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 -0.205403 -0.198945 -0.252869 -0.212588 -0.366925 -0.517286 0.188155 0.184915 0.120731 0.109380 0.282914 -0.369021 -0.353936 -0.352607 -0.341101 -0.210958 -0.211070 -0.687182 0.246042 0.279736 0.255940 0.207543 0.268314 0.269063 0.202100 0.238204 0.302800 0.237895 0.238103 0.202085 0.228856 0.217116 0.00000 -8.22329354e-02 -5.48900157e-01 6.34207486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2090 -1.3952 1.6120 2.1421 -68.5164 -114.0833 -105.3105 -5.7924 -10.3430 3.9282 27.4537 -18.1132 -9.3404 -5.7924 -10.3430 3.9282 47.8586 -17.6549 12.6699 25.2533 -1.8785 -22.7290 1.0555 4.5956 -15.0478 -6.5224 -5487.1309 -1214.3872 -457.0375 -150.9524 -137.3748 -171.6130 -56.6064 6.7063 -55.3716 -1173.4336 -1109.4207 -276.3713 10.7878 -17.4344 -41.3043 0 -837.9474105 7.47E-9 1.275E-5 20.4111262,-13.4667461,-6.9443801,-4.3064831,-7.6897452,2.9205569 C01 [X(C13H14N2O3)] -0.0822329 -0.5489002 0.6342075 @ 0.000016939 0.000001128 -0.000003670 0.000003128 0.000005974 0.000004299 -0.000023815 0.000000242 0.000041229 0.000009179 -0.000016647 -0.000019436 -0.000017345 0.000002245 0.000012646 0.000018892 -0.000006215 0.000014739 0.000022618 -0.000007666 -0.000002397 0.000005398 -0.000002382 0.000009406 -0.000057569 0.000019988 0.000007363 -0.000011090 -0.000007227 0.000012618 0.000034895 -0.000015856 -0.000060395 0.000011825 -0.000009702 0.000000593 -0.000011050 -0.000001565 -0.000006497 -0.000003724 0.000003149 -0.000002855 0.000002652 0.000016597 -0.000004041 -0.000000027 -0.000002386 0.000000735 0.000000886 0.000001665 0.000001606 -0.000002099 0.000002373 -0.000000298 -0.000000548 0.000001409 0.000004615 0.000007414 -0.000003452 0.000002039 -0.000007261 0.000010118 -0.000002532 0.000001326 -0.000000815 0.000001315 0.000000635 -0.000001888 -0.000003622 0.000003887 -0.000002391 0.000004812 -0.000001906 0.000005762 -0.000003777 -0.000001725 0.000005286 -0.000000372 -0.000000702 0.000002728 0.000001411 -0.000000490 -0.000000762 -0.000003043 0.000000478 -0.000002145 0.000001594 0.000000554 0.000000180 -0.000002876 0.000000407 0.000001807 -0.000005182 -0.000001761 0.000000450 -0.000000029 232.15069999999992 AuxInfo=1/0/N:18,15,16,17,13,14,12,6,7,8,11,9,10,5,4,3,1,2/E:(3,4)(5,6)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s4s7;s2s4s8;s3s5s6;s5;s7;s8;s12;s13;s14s16;s15;s6;s6;s12;s12;s13;s14;s15;s15;s5;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000052944 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,15,16,17,13,14,12,6,7,8,11,9,10,5,4,3,1,2/E:(3,4)(5,6)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s4s7;s2s4s8;s3s5s6;s5;s7;s8;s12;s13;s14s16;s15;s6;s6;s12;s12;s13;s14;s15;s15;s5;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17143.inp" -scrdir="/scratch/" chk=000052944-Freq.chk nprocshared=8 mem=31GB #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 000052944 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000205 0.000049 0.086770 0.030270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.086593e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.9720754761 208 488 208 65 65 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 32 32 32 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 0 232.15069999999992 AuxInfo=1/0/N:18,15,16,17,13,14,12,6,7,8,11,9,10,5,4,3,1,2/E:(3,4)(5,6)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s4s7;s2s4s8;s3s5s6;s5;s7;s8;s12;s13;s14s16;s15;s6;s6;s12;s12;s13;s14;s15;s15;s5;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705889 0.000000 3.713685 3.845717 0.000000 2.374827 2.379063 2.814435 0.000000 4.154542 5.028872 2.332010 3.677569 0.000000 2.950504 2.960146 2.469170 1.453008 2.462749 0.000000 2.497195 3.590857 4.256104 2.324805 5.626206 3.730799 0.000000 3.591934 2.495012 4.286505 2.325619 5.834238 3.732087 1.416878 0.000000 1.255922 3.566336 3.381224 1.424501 4.302805 2.535785 1.497507 2.365683 0.000000 3.567236 1.254206 3.449824 1.428009 4.745978 2.540039 2.366866 1.497900 2.368695 0.000000 3.382020 3.824490 1.264248 2.478372 1.380283 1.552149 4.398348 4.502967 3.212420 3.449544 0.000000 5.195019 6.180762 2.867764 4.945936 1.476189 3.864569 6.687620 6.931632 5.437553 5.929820 2.497238 0.000000 3.208966 4.881533 5.384222 3.702216 6.802770 5.067695 1.402489 2.459060 2.629355 3.706404 5.626973 7.764889 0.000000 4.883291 3.205161 5.432184 3.703179 7.149567 5.069452 2.459293 1.402480 3.705482 2.628874 5.792174 8.187591 2.879986 0.000000 5.151305 7.181659 3.592425 5.575460 2.527299 4.704566 6.942608 7.461952 5.685516 6.698998 3.381252 1.547548 7.813537 8.731799 0.000000 4.596924 5.270001 6.329813 4.681629 7.961249 6.116889 2.413252 2.798561 3.862688 4.275561 6.701561 8.906587 1.419344 2.469455 9.035850 0.000000 5.272914 4.593377 6.349894 4.682101 8.109504 6.117693 2.798875 2.413211 4.275232 3.862651 6.770510 9.091023 2.469547 1.419391 9.440658 1.418003 0.000000 5.293108 7.922808 4.692299 6.080334 3.109780 5.137423 7.450097 8.119183 6.067911 7.366730 4.149268 2.587679 8.269263 9.462799 1.543323 9.594989 10.123434 0.000000 2.813597 3.842247 3.309403 2.099936 2.611081 1.105085 4.140312 4.382341 2.780948 3.343540 2.204226 4.068451 5.374470 5.751343 4.737616 6.537662 6.693817 4.826731 0.000000 3.988000 2.525700 2.995280 2.069259 2.931179 1.106004 4.369602 4.027493 3.402075 2.602725 2.175897 4.287629 5.760638 5.229212 5.380900 6.655011 6.435443 5.864040 1.802567 0.000000 5.523523 5.944582 2.492933 5.011178 2.082681 4.088137 6.655703 6.759441 5.574695 5.783813 2.587727 1.103727 7.731537 7.911482 2.181659 8.758011 8.836707 3.529450 4.557050 4.412729 0.000000 6.106202 6.819634 3.826051 5.747405 2.104589 4.514149 7.642238 7.818274 6.353411 6.704883 3.321033 1.107047 8.768193 9.077500 2.192100 9.911890 10.048029 2.837900 4.613856 4.754571 1.793222 0.000000 3.069682 5.766698 5.746438 4.239049 6.972902 5.468511 2.176314 3.452175 2.934001 4.540565 5.929589 7.867280 1.094434 3.974370 7.710087 2.200497 3.468420 8.030784 5.613677 6.294945 7.929595 8.883704 0.000000 5.767590 3.064683 5.824840 4.240033 7.558373 5.470830 3.452173 2.176060 4.539052 2.932422 6.202702 8.587945 3.974350 1.094420 9.283092 3.468531 2.200820 10.086217 6.235905 5.416753 8.235534 9.414061 5.068692 0.000000 6.161446 8.012065 4.295640 6.545881 3.449764 5.696248 7.846557 8.330205 6.664258 7.586128 4.282443 2.159342 8.673105 9.545123 1.108177 9.848048 10.237399 2.183039 5.803909 6.304682 2.460080 2.517767 8.563849 10.064300 0.000000 4.465322 6.826270 3.151304 5.102255 2.772815 4.496337 6.170288 6.785454 5.012944 6.204768 3.184714 2.168907 6.932721 8.015602 1.105802 8.139869 8.615464 2.186568 4.617856 5.309483 2.492190 3.092080 6.790094 8.636377 1.777738 0.000000 4.274848 5.349085 3.228077 3.915893 1.021344 2.571751 5.950091 6.204315 4.536457 5.075392 2.079071 2.160498 7.133376 7.560467 3.019838 8.342740 8.525968 3.102340 2.313569 2.975734 2.980832 2.414440 7.257631 7.981814 3.986295 3.400776 0.000000 5.363235 6.360018 7.273579 5.719579 8.904313 7.139517 3.410538 3.893710 4.788528 5.369611 7.676542 9.798381 2.179980 3.453722 9.812912 1.095290 2.175481 10.336077 7.506966 7.720777 9.656187 10.827154 2.535426 4.365806 10.595979 8.867744 9.285514 0.000000 6.362961 5.359326 7.304039 5.720204 9.136222 7.140659 3.893995 3.410525 5.369235 4.788274 7.781967 10.091423 3.453783 2.180062 10.460936 2.175518 1.095264 11.186621 7.744985 7.386417 9.781111 11.045257 4.365573 2.536000 11.225443 9.624694 9.573390 2.491649 0.000000 6.177645 8.449408 5.357516 6.754128 3.466679 5.648535 8.319803 8.898084 6.898504 8.016731 4.707879 2.843951 9.216610 10.255419 2.202607 10.537917 11.000325 1.107368 5.288244 6.225348 3.841418 2.645396 9.021526 10.815606 2.563207 3.114341 3.283428 11.317139 12.065410 0.000000 5.693928 8.766863 5.440335 6.806060 4.123188 6.007685 7.918610 8.719645 6.594110 8.111831 5.028556 3.542083 8.585350 10.039287 2.195573 9.925425 10.575741 1.104691 5.672597 6.817360 4.360124 3.835893 8.220447 10.734279 2.512664 2.544771 4.152004 10.577507 11.632126 1.785444 0.000000 4.486839 7.375071 4.515984 5.396394 2.851370 4.482220 6.766763 7.488169 5.330581 6.754913 3.777838 2.892400 7.594169 8.863808 2.201994 8.956079 9.513154 1.106115 4.000895 5.271041 3.892991 3.250523 7.341705 9.521952 3.110843 2.536797 2.616071 9.705248 10.595664 1.793683 1.778764 0.000000 C13H14N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,15,16,17,13,14,12,6,7,8,11,9,10,5,4,3,1,2/E:(3,4)(5,6)(9,10)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s4s7;s2s4s8;s3s5s6;s5;s7;s8;s12;s13;s14s16;s15;s6;s6;s12;s12;s13;s14;s15;s15;s5;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9225496 0.2071848 0.1850066 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= 9316 NPrTT= 48006 LenC2= 8114 LenP2D= 26413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.86D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.531898120702 -837.178596241612 0.353301879091 -837.830363988500 -0.651767746888 -837.911827017929 -0.081463029429 -837.930851217333 -0.019024199404 -837.944890661601 -0.014039444267 -837.947185015331 -0.002294353730 -837.947284801915 -0.000099786584 -837.947300406500 -0.000015604585 -837.947305934783 -0.000005528284 -837.947340743703 -0.000034808920 -837.947340650633 0.000000093070 -837.947341035445 -0.000000384813 -837.947341143194 -0.000000107749 -837.947341184918 -0.000000041724 -837.947341185696 -0.000000000779 -837.947341185777 -0.000000000080 -837.947341185806 -0.000000000030 -837.947341185799 0.000000000007 -837.947341186 19 8.339526685285e+02 -4.467311217510e+03 1.539439132319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 4160749568 MDV= 3924360191 LenX= 3924360191 LenY= 3924316486 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811845. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 4.37D+02 1.47D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 2.20D+02 2.99D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 8.10D-01 9.92D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 5.87D-04 2.90D-03. 69 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 9.46D-08 2.19D-05. 12 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 6.23D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.44D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 467 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.462 2.664 164.136 27.492 -2.463 104.883 361.784 -15.452 385.212 82.234 -18.812 193.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1418.700S 2017-05-18T03:29:02.000+02:00 -18.76974 -18.76970 -18.73677 -14.05850 -14.03323 -10.02722 -10.02705 -10.00632 -9.95834 -9.94026 -9.93997 -9.93601 -9.93587 -9.93539 -9.93503 -9.93473 -9.89697 -9.88783 -0.98783 -0.96887 -0.95097 -0.88786 -0.84955 -0.80941 -0.74246 -0.71014 -0.70795 -0.67359 -0.62887 -0.61900 -0.58524 -0.56302 -0.55370 -0.52618 -0.52072 -0.47869 -0.47464 -0.45998 -0.43551 -0.43153 -0.41512 -0.41027 -0.40759 -0.40523 -0.39312 -0.38663 -0.38298 -0.37215 -0.36006 -0.35461 -0.34997 -0.34574 -0.33737 -0.33248 -0.33153 -0.30558 -0.30315 -0.29638 -0.25704 -0.25425 -0.24610 -0.24260 -0.22454 -0.22142 -0.20755 -0.12062 -0.07671 -0.02733 -0.01967 0.01386 0.03995 0.08363 0.09223 0.09449 0.10059 0.10591 0.10783 0.11176 0.11653 0.12355 0.12860 0.13114 0.13553 0.15148 0.15410 0.16285 0.16896 0.16953 0.18057 0.18864 0.18937 0.19370 0.20182 0.20488 0.21762 0.22496 0.23631 0.25321 0.25523 0.25898 0.26932 0.27605 0.27673 0.28629 0.28945 0.29213 0.29808 0.30284 0.30797 0.31863 0.32251 0.32623 0.33145 0.34449 0.34756 0.35235 0.35959 0.36457 0.37256 0.38052 0.38624 0.40066 0.41403 0.41964 0.43235 0.43508 0.43992 0.44456 0.45247 0.45695 0.47380 0.48714 0.49040 0.52125 0.52831 0.53528 0.53740 0.56813 0.59554 0.59856 0.61560 0.62166 0.64554 0.65666 0.66141 0.67735 0.70657 0.72459 0.74143 0.76484 0.77528 0.79728 0.80412 0.83625 0.83900 0.85355 0.88323 0.88613 0.89359 0.91200 0.91797 0.92999 0.94187 0.94801 0.98307 0.99242 1.00064 1.01374 1.03309 1.05037 1.07562 1.08912 1.09635 1.10024 1.12740 1.13201 1.14627 1.15920 1.16168 1.19371 1.21661 1.25266 1.30607 1.31500 1.43564 1.44119 1.47977 1.64462 1.72349 1.74146 22.24609 22.41956 22.46752 22.49334 22.54428 22.55965 22.56067 22.58498 22.60163 22.64645 22.66469 22.67149 22.76947 31.47940 31.48848 41.52207 41.55161 41.57097 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 O O O 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 -0.205493 -0.198827 -0.252853 -0.212445 -0.366981 -0.517330 0.188382 0.184840 0.120918 0.109032 0.283013 -0.369109 -0.353990 -0.352636 -0.340764 -0.210960 -0.211133 -0.687206 0.246026 0.279764 0.255944 0.207511 0.268304 0.269050 0.202036 0.238106 0.302777 0.237880 0.238139 0.202067 0.228836 0.217100 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 O O O N N C C C C C C C C C C C C C -0.205493 -0.198827 -0.252853 -0.212445 -0.064204 0.008461 0.188382 0.184840 0.120918 0.109032 0.283013 0.094347 -0.085686 -0.083586 0.099378 0.026920 0.027006 -0.039203 0.00000 -1.07083581e-01 4.38887491e-01 -7.11593607e-01 2.18461568e+02 2.66380196e+00 1.64135525e+02 2.74920541e+01 -2.46252369e+00 1.04883435e+02 -26.1184 -7.8567 -4.1966 -0.4810 -0.0007 -0.0004 0.0002 17.8428 36.0405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.4623 17.5140 35.8774 44.0100 73.4596 95.4694 126.6198 139.5713 179.3428 216.7588 221.4637 238.2419 249.5168 264.6671 319.8150 346.6800 363.4375 414.7509 447.1254 455.7772 514.8000 525.0130 548.2255 578.0568 604.1213 658.4818 673.4473 683.0451 703.5725 725.9353 766.1799 787.7131 797.3763 831.1709 844.7450 863.1445 906.6803 930.0850 939.7625 963.3695 974.1275 999.2101 1005.9587 1021.4470 1072.1494 1084.3521 1092.4519 1103.0455 1137.7502 1169.0075 1172.5556 1210.2741 1216.5486 1249.6545 1281.8167 1283.7356 1310.6788 1336.3160 1341.6169 1359.8999 1369.4166 1387.4549 1415.6832 1429.3220 1449.1524 1454.2096 1454.5089 1463.8129 1478.1210 1484.8254 1494.1493 1614.6369 1619.8882 1633.2599 1639.8047 1683.1655 2971.4628 2989.2212 2998.7737 3004.6101 3043.7351 3069.3578 3070.0128 3076.5344 3080.2104 3139.0817 3152.9460 3164.8417 3174.5671 3549.8588 3.1517 5.7351 4.8504 6.0346 3.6379 2.6345 5.0214 5.1140 6.3695 2.0895 1.9583 3.5024 3.7778 2.7584 6.4491 8.3907 2.5317 3.2536 2.0168 4.8097 4.6750 6.5524 1.6065 2.8703 5.7087 4.8282 4.4989 6.7366 4.5456 2.5009 1.5234 5.1732 1.7511 3.9997 2.7281 2.1157 1.4048 2.1988 3.2546 3.8449 1.4143 2.3755 1.3472 1.9986 2.5447 2.7911 2.6782 2.1958 1.9966 1.1558 2.0229 3.1262 2.0389 1.2245 1.2392 1.4715 1.3962 1.5501 1.4272 1.2966 4.7358 1.2340 5.1798 1.1623 1.1143 2.7066 2.5287 1.0739 1.0548 1.1979 1.4890 7.6905 7.8017 11.6550 7.3951 11.7805 1.0365 1.0621 1.0640 1.0579 1.0978 1.1032 1.0999 1.0991 1.1015 1.0864 1.0906 1.0956 1.1004 1.0776 0.0011 0.0010 0.0037 0.0069 0.0116 0.0141 0.0474 0.0587 0.1207 0.0578 0.0566 0.1171 0.1386 0.1138 0.3886 0.5942 0.1970 0.3298 0.2376 0.5887 0.7300 1.0641 0.2845 0.5651 1.2275 1.2335 1.2022 1.8518 1.3257 0.7765 0.5269 1.8913 0.6560 1.6280 1.1470 0.9287 0.6804 1.1207 1.6935 2.1024 0.7907 1.3974 0.8033 1.2286 1.7234 1.9336 1.8832 1.5741 1.5228 0.9306 1.6387 2.6979 1.7779 1.1267 1.1996 1.4288 1.4132 1.6309 1.5135 1.4128 5.2326 1.3995 6.1164 1.3990 1.3787 3.3723 3.1520 1.3558 1.3578 1.5560 1.9585 11.8129 12.0617 18.3178 11.7160 19.6638 5.3919 5.5917 5.6376 5.6271 5.9921 6.1237 6.1079 6.1295 6.1575 6.3072 6.3878 6.4656 6.5336 8.0006 0.5595 2.4087 3.6736 6.0853 1.6807 1.9565 2.1478 0.0462 1.9805 0.7093 1.6308 0.3616 6.5000 6.4373 7.0658 14.6618 7.0094 2.9922 15.0025 0.3042 24.8065 18.9671 70.6808 4.6555 16.5848 0.0105 8.6637 0.8206 23.7706 54.5083 27.9259 0.1189 21.5317 2.7019 0.9800 7.3125 0.0204 13.5504 63.2118 10.4329 2.0066 8.8438 0.0036 0.6517 25.0477 28.8056 8.8395 0.5405 4.2448 10.7538 6.1958 56.2911 62.4567 17.8641 56.6580 2.2821 22.8244 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