Gaussian 09 GINC-KIMIK2034 CBGUSER 000131525 EM64L-G09RevD.01 16-Jul-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 214.1552999999999 0 1 AuxInfo=1/0/N:14,11,17,9,16,15,5,13,12,7,6,4,10,8,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s4;s5;s2s7s8;s3;s6;s7;s9;s12;s13s15;s1;s5;s5;s9;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10730.inp" -scrdir="/scratch/" chk=000131525.chk nprocshared=4 mem=7GB #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 000131525 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 8 17 10 4 6 11 5 8 9 18 19 7 12 10 13 10 14 20 21 22 23 24 15 25 16 26 27 28 29 16 30 31 32 33 34 1.3788 1.4147 1.2252 1.4066 1.4237 1.4667 1.5136 1.3492 1.5196 1.0959 1.0947 1.409 1.4093 1.477 1.4031 1.483 1.5209 1.0962 1.0967 1.0968 1.096 1.0914 1.3992 1.0867 1.3902 1.0868 1.0948 1.0948 1.0945 1.3888 1.0865 1.0857 1.094 1.0953 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 6 3 3 5 4 4 4 9 9 18 3 3 7 6 6 10 1 1 4 5 5 5 14 14 20 2 2 7 3 3 3 22 22 23 6 6 15 7 7 16 9 9 9 27 27 28 12 12 16 13 13 15 1 1 1 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 11 11 5 8 8 9 18 19 18 19 19 7 12 12 10 13 13 4 10 10 14 20 21 20 21 21 7 8 8 22 23 24 23 24 24 15 25 25 16 26 26 27 28 29 28 29 29 16 30 30 15 31 31 32 33 34 33 34 34 110.8208 120.1377 123.7889 116.0733 117.9168 123.1351 118.9481 111.1086 110.8207 112.0773 107.6619 112.2253 102.5497 119.9585 123.4118 116.6297 119.7231 121.7885 118.4884 122.9325 117.4733 119.5942 110.6549 110.7056 110.5824 108.9693 108.8439 106.9869 121.5671 120.9825 117.4503 110.8337 110.4856 114.6131 109.4377 104.2208 106.9582 121.7296 121.7271 116.541 119.9881 121.3297 118.6822 111.0395 111.1093 110.1983 108.3625 108.022 107.9973 120.257 119.7889 119.9539 119.6071 120.1943 120.1986 108.1052 113.0944 110.4375 107.9412 107.7787 109.3099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 8 6 6 11 11 4 4 11 11 4 4 4 6 6 6 3 3 3 8 8 8 3 3 5 5 4 4 4 18 18 18 19 19 19 3 3 12 12 3 3 7 7 6 6 13 13 6 6 10 10 1 1 4 4 5 5 5 20 20 20 21 21 21 6 6 25 25 7 7 26 26 12 12 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 8 8 17 17 17 4 4 4 4 6 6 6 6 11 11 11 11 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 10 32 33 34 5 8 5 8 7 12 7 12 22 23 24 22 23 24 9 18 19 9 18 19 1 10 1 10 14 20 21 14 20 21 14 20 21 10 13 10 13 15 25 15 25 2 8 2 8 16 26 16 26 2 7 2 7 27 28 29 27 28 29 27 28 29 16 30 16 30 15 31 15 31 13 31 13 31 -90.0087 89.9986 170.458 51.003 -71.8536 179.6649 -0.2969 -0.2222 179.816 0.3053 -179.6647 -179.7992 0.2309 -126.1687 112.3469 -8.5592 53.94 -67.5444 171.5495 90.0339 -150.3131 -36.4156 -90.0027 29.6503 143.5478 -179.9834 0.0092 0.0553 -179.9522 179.1478 -59.9305 58.4656 57.6291 178.5508 -63.0531 -54.4843 66.4374 -175.1666 -0.0366 -179.993 179.9353 -0.0211 179.9836 0.5575 0.0127 -179.4134 179.8402 -0.2365 -0.202 179.7213 0.0195 179.9844 -179.9374 0.0275 0.1702 -179.7536 -179.8227 0.2535 60.2505 -60.4337 179.9014 -61.6961 177.6197 57.9548 -178.0385 61.2772 -58.3877 -0.0027 -179.8692 179.4516 -0.4148 -0.0086 179.956 -179.9744 -0.0098 0.0004 -179.9642 179.8666 -0.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 47379 LenC2= 8576 LenP2D= 28271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.88D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00487 0.00507 0.00548 0.00861 0.01251 0.01418 0.01518 0.01601 0.01737 0.01793 0.01924 0.01972 0.02036 0.02074 0.02131 0.02166 0.02187 0.02230 0.02483 0.03712 0.04115 0.04264 0.04996 0.05445 0.05550 0.05612 0.07187 0.07372 0.08363 0.09601 0.10286 0.10799 0.12178 0.13213 0.14899 0.15279 0.15970 0.15998 0.16000 0.16001 0.16007 0.16013 0.16026 0.16036 0.16135 0.16221 0.16563 0.21865 0.21934 0.22241 0.22618 0.22979 0.23894 0.24627 0.24879 0.25221 0.25519 0.26660 0.30102 0.30747 0.31492 0.32037 0.33792 0.33999 0.34036 0.34058 0.34107 0.34141 0.34192 0.34229 0.34261 0.34269 0.34301 0.34498 0.34618 0.35051 0.35158 0.35217 0.35234 0.35702 0.36394 0.36944 0.39096 0.40549 0.41366 0.41982 0.44241 0.45150 0.45690 0.47237 0.49128 0.51167 0.55896 0.58902 0.88870 RFO step: Lambda=-6.64053049D-08. 1 2 3 0.00099727 0.00000114 0.00000000 0.00000108 0.00000005 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 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 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 2.65980 2.80350 2.43243 2.65480 2.66681 2.79362 2.86497 2.64876 2.94214 2.08414 2.09180 2.70590 2.69857 2.80021 2.68573 2.76472 2.91524 2.09528 2.08942 2.08700 2.08966 2.06965 2.65266 2.06458 2.64808 2.06965 2.09178 2.08964 2.08816 2.68614 2.07078 2.06883 2.08058 2.09314 2.08036 2.04887 2.10611 2.12087 2.05619 2.09809 2.10621 2.07813 1.98058 1.86245 1.94729 1.87454 1.92441 1.86854 2.08678 2.11775 2.07864 2.12570 2.08432 2.07287 2.01830 2.11988 2.14169 1.95259 1.92712 1.88526 1.91630 1.92010 1.85997 2.12757 2.16136 1.99426 1.91942 1.93865 1.92811 1.89896 1.88247 1.89500 2.09873 2.11053 2.07387 2.11533 2.03548 2.13237 1.94551 1.93439 1.93966 1.87996 1.88078 1.88085 2.10837 2.08081 2.09400 2.08094 2.10448 2.09776 1.82575 1.92371 1.92148 1.92028 1.94746 1.92317 -2.41463 0.81216 -3.12532 1.09428 -1.03083 3.09641 -0.08722 -0.04937 3.05018 0.07251 -3.07251 -3.06504 0.07312 -2.21274 1.96725 -0.13675 0.92478 -1.17842 3.00077 1.51378 -2.70833 -0.67294 -1.58645 0.47464 2.51003 -3.04384 0.01139 0.05618 3.11141 3.11379 -1.02953 0.99801 1.05972 -3.08360 -1.05606 -0.97048 1.16938 -3.08626 0.01636 3.13144 -3.12188 -0.00680 -3.13817 0.01511 0.00000 -3.12990 3.05585 -0.08421 -0.05939 3.08373 0.00956 -3.12932 3.12545 -0.01343 -0.01872 3.12131 -3.06902 0.07101 1.06093 -1.03285 -3.12388 -1.08508 3.10433 1.01330 -3.12674 1.06267 -1.02836 0.00430 -3.13596 3.13445 -0.00582 -0.00531 3.13608 3.13341 -0.00837 -0.00169 3.14010 3.13857 -0.00283 -0.00005 0.00011 -0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 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 0.00011 0.00033 -0.00006 0.00001 0.00001 0.00001 -0.00002 -0.00007 0.00006 -0.00001 -0.00002 -0.00006 0.00000 0.00006 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00003 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-0.00013 -0.00014 -0.00016 -0.00015 -0.00015 -0.00016 -0.00016 -0.00004 0.00004 -0.00032 -0.00023 0.00013 0.00007 0.00023 0.00017 -0.00018 -0.00012 -0.00027 -0.00021 2.65982 2.80398 2.43236 2.65482 2.66689 2.79361 2.86492 2.64865 2.94219 2.08416 2.09178 2.70590 2.69861 2.80033 2.68572 2.76472 2.91526 2.09527 2.08940 2.08694 2.08967 2.06970 2.65266 2.06458 2.64810 2.06962 2.09179 2.08965 2.08817 2.68615 2.07078 2.06884 2.08056 2.09312 2.08034 2.04846 2.10606 2.12084 2.05628 2.09797 2.10629 2.07817 1.98061 1.86250 1.94726 1.87447 1.92445 1.86850 2.08673 2.11787 2.07858 2.12572 2.08440 2.07277 2.01831 2.11989 2.14167 1.95256 1.92715 1.88525 1.91630 1.92011 1.85998 2.12764 2.16131 1.99423 1.91927 1.93880 1.92811 1.89907 1.88219 1.89516 2.09875 2.11057 2.07381 2.11527 2.03558 2.13233 1.94552 1.93440 1.93970 1.87996 1.88074 1.88082 2.10837 2.08086 2.09395 2.08096 2.10452 2.09770 1.82559 1.92361 1.92126 1.92037 1.94772 1.92328 -2.41424 0.81257 -3.12664 1.09299 -1.03206 3.09597 -0.08775 -0.04886 3.05061 0.07321 -3.07176 -3.06526 0.07296 -2.21583 1.96401 -0.14029 0.92261 -1.18073 2.99815 1.51428 -2.70786 -0.67249 -1.58586 0.47519 2.51055 -3.04381 0.01139 0.05613 3.11133 3.11390 -1.02943 0.99813 1.05979 -3.08353 -1.05598 -0.97035 1.16951 -3.08612 0.01598 3.13113 -3.12231 -0.00717 -3.13791 0.01566 0.00032 -3.12930 3.05589 -0.08431 -0.05943 3.08356 0.00971 -3.12927 3.12566 -0.01331 -0.01859 3.12158 -3.06886 0.07130 1.06081 -1.03298 -3.12400 -1.08522 3.10417 1.01315 -3.12689 1.06250 -1.02852 0.00426 -3.13592 3.13413 -0.00605 -0.00518 3.13616 3.13364 -0.00820 -0.00187 3.13998 3.13830 -0.00305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000014 0.005640 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.501489e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 8 17 10 4 6 11 5 8 9 18 19 7 12 10 13 10 14 20 21 22 23 24 15 25 16 26 27 28 29 16 30 31 32 33 34 1.4075 1.4835 1.2872 1.4049 1.4112 1.4783 1.5161 1.4017 1.5569 1.1029 1.1069 1.4319 1.428 1.4818 1.4212 1.463 1.5427 1.1088 1.1057 1.1044 1.1058 1.0952 1.4037 1.0925 1.4013 1.0952 1.1069 1.1058 1.105 1.4214 1.0958 1.0948 1.101 1.1076 1.1009 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 6 3 3 5 4 4 4 9 9 18 3 3 7 6 6 10 1 1 4 5 5 5 14 14 20 2 2 7 3 3 3 22 22 23 6 6 15 7 7 16 9 9 9 27 27 28 12 12 16 13 13 15 1 1 1 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 11 11 5 8 8 9 18 19 18 19 19 7 12 12 10 13 13 4 10 10 14 20 21 20 21 21 7 8 8 22 23 24 23 24 24 15 25 25 16 26 26 27 28 29 28 29 29 16 30 30 15 31 31 32 33 34 33 34 34 117.3915 120.6713 121.5172 117.8111 120.2116 120.6771 119.0682 113.4788 106.7104 111.5713 107.4034 110.2604 107.0597 119.5639 121.3384 119.0975 121.7937 119.4225 118.7668 115.64 121.46 122.7099 111.875 110.4157 108.0176 109.7959 110.0136 106.5686 121.9008 123.8366 114.2625 109.9747 111.0763 110.4726 108.8026 107.8577 108.5757 120.2482 120.9242 118.8242 121.1995 116.6244 122.1759 111.4693 110.8322 111.1342 107.7137 107.7605 107.7649 120.8009 119.2218 119.9772 119.2293 120.5781 120.1926 104.6076 110.2203 110.0925 110.0241 111.5815 110.1893 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 8 8 8 6 6 11 11 4 4 11 11 4 4 4 6 6 6 3 3 3 8 8 8 3 3 5 5 4 4 4 18 18 18 19 19 19 3 3 12 12 3 3 7 7 6 6 13 13 6 6 10 10 1 1 4 4 5 5 5 20 20 20 21 21 21 6 6 25 25 7 7 26 26 12 12 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 8 8 17 17 17 4 4 4 4 6 6 6 6 11 11 11 11 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 10 32 33 34 5 8 5 8 7 12 7 12 22 23 24 22 23 24 9 18 19 9 18 19 1 10 1 10 14 20 21 14 20 21 14 20 21 10 13 10 13 15 25 15 25 2 8 2 8 16 26 16 26 2 7 2 7 27 28 29 27 28 29 27 28 29 16 30 16 30 15 31 15 31 13 31 13 -138.3479 46.5332 -179.0677 62.6973 -59.0625 177.4113 -4.9976 -2.8286 174.7624 4.1548 -176.0419 -175.614 4.1894 -126.7806 112.7151 -7.8352 52.9861 -67.5183 171.9315 86.733 -155.1757 -38.5565 -90.8966 27.1947 143.8139 -174.3991 0.6523 3.2191 178.2706 178.4071 -58.9878 57.1818 60.7175 -176.6773 -60.5078 -55.6047 67.0005 -176.8299 0.9373 179.4181 -178.8705 -0.3897 -179.804 0.8658 0.0002 -179.3299 175.0876 -4.8246 -3.4029 176.6849 0.548 -179.2966 179.0749 -0.7696 -1.0725 178.8378 -175.8416 4.0687 60.7868 -59.1778 -178.9849 -62.1706 177.8648 58.0577 -179.1491 60.8863 -58.9208 0.2465 -179.6774 179.5906 -0.3333 -0.3045 179.6844 179.5314 -0.4798 -0.0967 179.9144 179.8266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:14,11,17,9,16,15,5,13,12,7,6,4,10,8,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s4;s5;s2s7s8;s3;s6;s7;s9;s12;s13s15;s1;s5;s5;s9;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755265 0.000000 3.698212 4.077787 0.000000 2.396739 3.559921 1.406635 0.000000 2.836389 4.827380 2.502669 1.513627 0.000000 4.239124 3.616214 1.423728 2.452879 3.822047 0.000000 3.776451 2.361638 2.452706 2.833593 4.346531 1.408993 0.000000 1.378823 2.360324 2.423608 1.349235 2.467480 2.860777 2.529940 0.000000 3.465755 5.502602 3.309371 2.501353 1.519553 4.568831 5.097022 3.281627 0.000000 2.446893 1.225170 2.852715 2.448718 3.841028 2.496113 1.477035 1.483041 4.589145 0.000000 4.931265 5.543292 1.466657 2.534634 2.933359 2.452271 3.758444 3.778503 3.538511 4.318130 0.000000 5.647893 4.758868 2.494582 3.764416 4.997165 1.409319 2.398236 4.269870 5.662113 3.762182 2.847897 0.000000 4.920883 2.794081 3.749736 4.236250 5.749459 2.456989 1.403095 3.808839 6.457510 2.475341 4.908842 2.780624 0.000000 4.524034 6.863590 4.642700 3.847584 2.500521 5.983807 6.568346 4.610036 1.520903 6.004426 4.589575 7.018678 7.945467 0.000000 6.468620 4.988746 3.773268 4.905206 6.252800 2.453208 2.777606 5.130851 6.909229 4.254235 4.246947 1.399242 2.401855 8.318388 0.000000 6.166937 4.183464 4.263494 5.096266 6.569690 2.840183 2.418917 4.948833 7.251041 3.757007 5.103542 2.417601 1.390187 8.726268 1.388754 0.000000 1.414702 3.321313 4.383895 3.141746 3.383936 4.921262 4.450637 2.299830 4.347973 3.172277 5.539491 6.288421 5.515341 5.156174 7.081440 6.753876 0.000000 2.482285 4.880337 3.371766 2.161317 1.095905 4.573044 4.864003 2.622093 2.126156 4.082262 3.933408 5.829509 6.239018 2.688780 7.015346 7.190896 2.692890 0.000000 3.795299 5.629982 2.686983 2.176005 1.094698 4.078786 4.846089 3.316101 2.183072 4.572514 2.624166 5.061964 6.227267 2.734606 6.392997 6.889577 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0.87745 0.05509 0.20682 0.12043 1.17443 0.81368 0.78078 0.30455 0.93115 0.87786 0.73832 0.06770 0.08313 0.18130 1.17417 0.81435 0.73260 0.71727 0.97679 0.78261 0.95789 0.23654 0.09136 0.21058 1.17429 0.81403 0.74688 0.52198 0.91724 0.93299 0.80013 -0.00249 0.18526 0.26606 1.17436 0.81397 0.75516 0.54870 0.91920 0.96425 0.74363 0.05988 0.17458 0.21110 1.17421 0.81434 0.72630 0.67322 0.88041 0.92024 0.92442 0.13868 0.21538 0.22805 1.17438 0.81405 0.75588 0.53231 0.93102 0.93431 0.75725 0.07944 0.04456 0.22525 1.17434 0.81409 0.75230 0.52836 0.94791 0.91888 0.77201 0.14984 -0.04028 0.23702 1.17428 0.81428 0.74655 0.66778 0.97662 0.93103 0.76403 0.22366 0.16445 0.08891 0.51592 0.23854 0.51874 0.26710 0.52054 0.27328 0.51527 0.22973 0.51399 0.24053 0.51422 0.23869 0.51525 0.22414 0.52180 0.23292 0.51302 0.20212 0.51592 0.27991 0.51505 0.26484 0.51527 0.25500 0.52004 0.24640 0.52042 0.24101 0.51844 0.24990 0.52063 0.28011 0.51581 0.23482 1.3179 6.1203 -2.6189 6.7863 -89.0918 -101.8307 -102.1089 -2.0745 -3.8146 4.2137 8.5853 -4.1535 -4.4318 -2.0745 -3.8146 4.2137 -71.6099 37.0122 5.2260 -6.6194 -5.5493 0.3963 0.6399 -7.9436 -21.9943 10.8580 -3590.5737 -1731.6509 -303.2013 -65.4886 -31.4354 -86.3059 22.1836 8.3587 -13.4555 -871.1934 -711.3576 -331.1738 5.8355 -19.6415 -4.0297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:14,11,17,9,16,15,5,13,12,7,6,4,10,8,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s4;s5;s2s7s8;s3;s6;s7;s9;s12;s13s15;s1;s5;s5;s9;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917389 0.000000 3.682498 4.194366 0.000000 2.377622 3.698181 1.404858 0.000000 2.748838 4.941951 2.532903 1.516077 0.000000 4.244754 3.719019 1.411214 2.446999 3.834763 0.000000 3.792909 2.422497 2.456805 2.835979 4.352021 1.431902 0.000000 1.407505 2.427864 2.438767 1.401662 2.515559 2.841832 2.473436 0.000000 3.406122 5.653574 3.376355 2.569684 1.556912 4.646859 5.179198 3.395940 0.000000 2.504187 1.287185 2.909141 2.514243 3.887221 2.545956 1.481808 1.463029 4.692937 0.000000 4.886379 5.667518 1.478319 2.516027 2.941646 2.474599 3.793429 3.799398 3.518711 4.384554 0.000000 5.672507 4.886268 2.475278 3.758765 5.005819 1.428023 2.465430 4.269594 5.735336 3.838843 2.846492 0.000000 4.992544 2.850935 3.750510 4.256843 5.772794 2.463665 1.421224 3.782187 6.564365 2.498525 4.936535 2.824546 0.000000 4.456169 7.014975 4.746115 3.930289 2.567799 6.087956 6.663985 4.730409 1.542680 6.112587 4.633278 7.121088 8.065540 0.000000 6.510746 5.090047 3.752094 4.901774 6.261851 2.455459 2.831739 5.117338 6.994957 4.312864 4.249539 1.403727 2.435043 8.430007 0.000000 6.235039 4.251544 4.262083 5.113653 6.595960 2.850980 2.459038 4.932088 7.362308 3.797156 5.131819 2.456496 1.401303 8.857159 1.421441 0.000000 1.483547 2.919333 4.832781 3.618103 4.013027 5.169021 4.436675 2.470490 4.808468 3.028827 6.112839 6.565483 5.399179 5.686862 7.223271 6.730098 0.000000 2.293702 4.890259 3.371889 2.115743 1.102878 4.530789 4.782814 2.575995 2.160432 4.025500 3.964109 5.797963 6.176910 2.782530 6.970440 7.142822 3.323873 0.000000 3.733492 5.772932 2.737831 2.181236 1.106932 4.104107 4.868287 3.373035 2.200648 4.641967 2.673846 5.070481 6.257839 2.788100 6.400356 6.918742 4.862706 1.777056 0.000000 4.158241 5.978196 3.177711 2.831126 2.204017 4.401781 5.135010 3.832640 1.108772 4.931857 3.014630 5.292961 6.456961 2.183534 6.571384 7.084838 5.620332 3.088658 2.594193 0.000000 2.930214 5.152277 3.746515 2.778307 2.170575 4.819247 5.074669 3.158752 1.105672 4.374541 4.207171 6.012282 6.403066 2.184011 7.150657 7.329199 4.332267 2.467995 3.094004 1.775125 0.000000 5.563156 6.068301 2.126157 3.272342 3.775766 2.719493 4.065075 4.434214 4.002506 4.828504 1.104391 2.727937 5.040598 5.144944 4.045153 5.048076 6.850644 4.844771 3.629210 3.237314 4.591147 0.000000 5.552409 6.205639 2.141016 3.204270 3.600067 2.839160 4.196275 4.436080 4.409160 4.928655 1.105800 2.885041 5.209805 5.373440 4.226174 5.236026 6.634970 4.509978 3.072270 4.000434 5.170840 1.797137 0.000000 4.826464 6.143765 2.125439 2.605845 2.422721 3.390603 4.574023 3.996442 2.788462 4.882751 1.095213 3.928066 5.827568 3.683133 5.329230 6.150946 6.124922 3.482746 1.991734 2.299574 3.668004 1.777918 1.787145 0.000000 6.290345 5.865053 2.736650 4.134091 5.142821 2.199183 3.464467 4.924863 5.796174 4.738583 2.498860 1.092528 3.916736 7.063351 2.154727 3.436683 7.286215 6.040358 5.008125 5.228340 6.239536 2.214125 2.331848 3.572247 0.000000 5.090296 2.463369 4.602743 4.857108 6.349967 3.434644 2.148130 4.087402 7.124229 2.644604 5.892023 3.918921 1.095211 8.613350 3.445697 2.190361 5.247140 6.606280 6.941464 7.125035 6.824312 6.038033 6.207713 6.714268 5.011333 0.000000 5.169579 7.657386 4.877382 4.265427 2.843607 6.277721 7.035477 5.275440 2.203438 6.650389 4.472908 7.174705 8.440422 1.106925 8.541693 9.114405 6.371294 3.177650 2.611961 2.558117 3.113189 5.026313 5.047151 3.417762 6.967568 9.082741 0.000000 4.237293 7.023081 5.265934 4.229317 2.820597 6.575709 6.987320 4.802987 2.194533 6.241939 5.353383 7.720478 8.394391 1.105793 8.993550 9.302116 5.264242 2.582428 3.119720 3.107117 2.541422 5.989327 6.024722 4.460336 7.757023 8.842430 1.786871 0.000000 5.174534 7.650262 5.496820 4.757219 3.533259 6.787234 7.352255 5.489731 2.197761 6.803928 5.322490 7.772400 8.717679 1.105006 9.058896 9.491004 6.428618 3.787186 3.815594 2.525779 2.533022 5.651287 6.141478 4.376687 7.690943 9.249854 1.786768 1.785904 0.000000 7.583978 6.162742 4.633690 5.873051 7.163922 3.443999 3.927534 6.184218 7.858753 5.408653 4.873213 2.161746 3.428944 9.254366 1.095812 2.185832 8.308945 7.924651 7.204062 7.346491 8.077293 4.536581 4.713452 5.963080 2.465434 4.359553 9.289225 9.876716 9.857585 0.000000 7.159150 4.906604 5.356859 6.182853 7.674796 3.945742 3.452228 5.909147 8.429930 4.671199 6.196723 3.445501 2.173254 9.933767 2.187292 1.094777 7.537232 8.190050 8.006667 8.145915 8.353232 6.060079 6.256306 7.228600 4.333465 2.541512 10.206099 10.368332 10.550813 2.519546 0.000000 2.058389 3.849964 5.674058 4.361231 4.445431 6.141542 5.464137 3.340883 5.021775 4.032152 6.863560 7.557111 6.442051 5.664282 8.263546 7.783910 1.100994 3.606142 5.316002 5.943130 4.453608 7.600160 7.436709 6.732827 8.234143 6.255658 6.427966 5.075117 6.320868 9.351284 8.588658 0.000000 2.136281 3.378890 4.872328 3.736657 4.094601 5.212905 4.572843 2.787528 5.170423 3.343072 6.095844 6.548881 5.520419 5.972515 7.214829 6.778513 1.107644 3.342401 4.741064 5.992987 4.911075 6.948266 6.443876 6.133749 7.228510 5.429846 6.497561 5.514687 6.839334 8.269320 7.585165 1.809481 0.000000 2.129550 2.202115 5.141643 4.100001 4.787031 5.192211 4.197896 2.756574 5.526069 2.758865 6.534710 6.535324 4.921839 6.549263 6.995327 6.305556 1.100881 4.253713 5.669307 6.218356 4.953556 7.171323 7.067844 6.696485 7.376060 4.573417 7.269113 6.213923 7.229534 8.084177 7.004517 1.820927 1.811213 0.000000 0.6857722 0.3567568 0.2447329 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 47379 LenC2= 8537 LenP2D= 28017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -747.521048920358 -746.944948358846 0.576100561511 -747.570089462556 -0.625141103709 -747.856485051403 -0.286395588847 -747.867611503202 -0.011126451800 -747.877060209145 -0.009448705943 -747.877540555450 -0.000480346304 -747.877626486335 -0.000085930885 -747.877644152102 -0.000017665767 -747.877657728181 -0.000013576079 -747.877663948350 -0.000006220170 -747.877604413518 0.000059534832 -747.877604339607 0.000000073912 -747.877604659762 -0.000000320155 -747.877604711060 -0.000000051298 -747.877604761729 -0.000000050669 -747.877604764630 -0.000000002901 -747.877604764685 -0.000000000055 -747.877604764732 -0.000000000048 -747.877604764730 0.000000000002 -747.877604765 20 7.451678707869e+02 -4.175387987542e+03 1.465927032375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.18516155e-01 2.40791768e+00 -1.03037337e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013921573 0.010203537 0.023080372 -0.015945507 -0.074366705 0.012954434 -0.011677115 -0.004140836 0.005169216 0.019566107 0.036789711 -0.017237279 -0.005353697 -0.006160857 -0.005914968 0.006358342 0.004503966 -0.000944429 0.016068483 -0.011982966 0.001263649 -0.047972913 -0.009699974 0.012230145 0.006753469 0.005399235 0.005121411 0.022170770 0.044837113 -0.008510550 0.004072064 0.005233453 0.001088403 -0.001864168 0.019403499 -0.004040436 -0.007363385 -0.000969618 0.000666006 0.004546431 0.002816299 0.003970734 0.004534021 0.013529463 -0.002927356 -0.012295278 -0.012501649 0.003365585 0.008794050 -0.025720004 -0.021236737 -0.000735222 -0.008325134 0.001252799 -0.001153975 0.009221805 -0.001718862 -0.005453621 0.004750415 0.003885256 -0.003658573 -0.005340132 0.001717740 -0.006120902 0.001554267 0.003087390 -0.004218549 0.002701293 -0.004992689 0.006165170 -0.006629031 -0.000068026 0.003218776 0.004431273 -0.001058196 0.006860971 -0.006297093 0.000650078 0.001982582 0.005795867 -0.004922387 0.004320828 -0.004750511 -0.002982915 0.005065362 0.002333114 0.004884972 -0.003253383 0.005308587 -0.000674424 -0.006139025 -0.002091125 0.000957778 0.005115774 -0.003393542 0.002216073 0.000203161 0.007335403 -0.006516457 -0.006512621 -0.003779123 -0.003816330 0.074366705 0.013312932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.903597382928 -747.903605715710 -0.000008332782 -747.903605630219 0.000000085491 -747.903605752259 -0.000000122040 -747.903605752699 -0.000000000440 -747.903605754547 -0.000000001847 -747.903605754841 -0.000000000295 -747.903605754809 0.000000000033 -747.903605755 8 7.441526734402e+02 -4.141352844485e+03 1.449645657005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 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 -18.774310 -18.713603 -14.069160 -9.961250 -9.961232 -9.960746 -9.950975 -9.950589 -9.923290 -9.916061 -9.915709 -9.914053 -9.909500 -9.906649 -9.904541 -9.902478 -9.889156 -0.949618 -0.910231 -0.901084 -0.781017 -0.743358 -0.718822 -0.690212 -0.681798 -0.653275 -0.634116 -0.613344 -0.571146 -0.560345 -0.537796 -0.525528 -0.500359 -0.477321 -0.457211 -0.434491 -0.432822 -0.414783 -0.403761 -0.400177 -0.396291 -0.393670 -0.391819 -0.372313 -0.368535 -0.365393 -0.356820 -0.341228 -0.334872 -0.326908 -0.319373 -0.312381 -0.310125 -0.301890 -0.294015 -0.292919 -0.282197 -0.244027 -0.228013 -0.217053 -0.177169 -0.169005 -0.075268 -0.042617 -0.020256 0.041022 0.046449 0.064594 0.073657 0.081783 0.095514 0.101847 0.111055 0.117210 0.123330 0.129597 0.134130 0.136404 0.142020 0.151715 0.158462 0.164480 0.171242 0.174640 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PT3396.300S 2017-07-16T09:55:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.234869 -0.219076 -0.193940 0.257144 -0.549271 0.222103 0.173858 0.023162 -0.371709 0.047100 -0.694162 -0.356370 -0.364816 -0.695256 -0.248446 -0.254475 -0.551587 0.245539 0.214151 0.206184 0.255000 0.245474 0.247087 0.260614 0.245277 0.284862 0.204171 0.220107 0.229732 0.233556 0.238570 0.231659 0.199251 0.249378 0.00000 -9.96075 -9.95098 -9.95059 -9.92329 -9.91606 -9.91571 -9.91405 -9.90950 -9.90665 -9.90454 -9.90248 -9.88916 -0.94962 -0.91023 -0.90108 -0.78102 -0.74336 -0.71882 -0.69021 -0.68180 -0.65328 -0.63412 -0.61334 -0.57115 -0.56035 -0.53780 -0.52553 -0.50036 -0.47732 -0.45721 -0.43449 -0.43282 -0.41478 -0.40376 -0.40018 -0.39629 -0.39367 -0.39182 -0.37231 -0.36854 -0.36539 -0.35682 -0.34123 -0.33487 -0.32691 -0.31937 -0.31238 -0.31012 -0.30189 -0.29402 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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 -18.77431 -18.71360 -14.06916 -9.96125 -9.96123 -9.96075 -9.95098 -9.95059 -9.92329 -9.91606 -9.91571 -9.91405 -9.90950 -9.90665 -9.90454 -9.90248 -9.88916 -0.94962 -0.91023 -0.90108 -0.78102 -0.74336 -0.71882 -0.69021 -0.68180 -0.65328 -0.63412 -0.61334 -0.57115 -0.56035 -0.53780 -0.52553 -0.50036 -0.47732 -0.45721 -0.43449 -0.43282 -0.41478 -0.40376 -0.40018 -0.39629 -0.39367 -0.39182 -0.37231 -0.36854 -0.36539 -0.35682 -0.34123 -0.33487 -0.32691 -0.31937 -0.31238 -0.31012 -0.30189 -0.29402 -0.29292 -0.28220 -0.24403 -0.22801 -0.21705 -0.17717 -0.16900 -0.07527 -0.04262 -0.02026 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85942 0.93979 0.91313 1.13446 1.05787 1.23639 0.36187 0.23484 0.43489 1.13251 0.85921 0.96838 0.87604 1.31202 1.03525 1.02351 0.46032 0.24333 0.38752 1.15913 0.83109 0.81826 0.73179 0.97531 0.95980 1.15400 0.07239 0.07757 0.41388 1.17439 0.81388 0.75946 0.35590 0.86536 0.88931 0.79976 -0.09189 0.00696 0.19434 1.17424 0.81414 0.72016 0.68458 0.85847 0.93886 0.88657 0.10468 0.20867 0.13917 1.17434 0.81382 0.75946 0.35112 0.83221 0.93915 0.81355 -0.00308 -0.09518 0.19567 1.17431 0.81378 0.74889 0.48492 0.92778 0.89377 0.80110 -0.06246 -0.20795 0.23798 1.17434 0.81387 0.75338 0.40069 0.82619 0.86829 0.86497 0.02276 -0.02628 0.24050 1.17431 0.81427 0.72564 0.61414 0.86016 0.92404 0.86321 0.05735 0.19468 0.12634 1.17448 0.81377 0.77602 0.31726 0.91888 0.86352 0.74042 0.06723 0.05699 0.19655 1.17421 0.81433 0.73284 0.73013 0.97465 0.76558 0.95957 0.23211 0.08265 0.21438 1.17432 0.81406 0.74677 0.53344 0.91164 0.92976 0.79448 -0.00097 0.17073 0.27400 1.17439 0.81398 0.75501 0.56492 0.91052 0.96675 0.73107 0.05642 0.17164 0.21667 1.17426 0.81437 0.72494 0.68545 0.87050 0.91337 0.91831 0.14243 0.21898 0.22648 1.17442 0.81409 0.75509 0.55263 0.92756 0.92621 0.74640 0.07780 0.02847 0.23765 1.17438 0.81413 0.75120 0.54584 0.94126 0.90770 0.76532 0.14374 -0.02856 0.24813 1.17438 0.81428 0.74827 0.69361 0.99062 0.75183 0.88231 0.21023 0.10107 0.15805 0.50729 0.23108 0.51373 0.28183 0.51605 0.28906 0.51168 0.24128 0.51024 0.24326 0.51024 0.24508 0.51399 0.22367 0.51867 0.23412 0.50877 0.20974 0.51091 0.28591 0.51042 0.26845 0.51068 0.26427 0.51599 0.25673 0.51559 0.25148 0.51475 0.26447 0.51332 0.28309 0.50334 0.20917 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.304993 -0.298076 -0.193215 0.232533 -0.529517 0.218927 0.187878 0.061307 -0.354152 0.074884 -0.680471 -0.348230 -0.361367 -0.689092 -0.240322 -0.263148 -0.524638 0.261629 0.204444 0.194899 0.247046 0.246505 0.244678 0.262346 0.247202 0.281489 0.203179 0.221130 0.225056 0.227289 0.232934 0.220785 0.203592 0.287488 0.00000 4.38650120e-01 2.21980408e+00 -5.94539369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1149 5.6422 -1.5112 5.9465 -91.1557 -96.9292 -103.3263 -3.2974 -2.1927 3.1877 5.9814 0.2079 -6.1892 -3.2974 -2.1927 3.1877 -76.7200 17.2872 24.6861 -1.0610 -6.5639 8.9671 -0.8728 -11.5803 -8.2790 6.9361 -3633.3530 -1878.1480 -254.6848 -77.7982 -33.3581 -144.0870 -35.3696 -16.9648 -55.9700 -902.2493 -720.4263 -359.3868 -9.7593 -24.5673 -13.7443 0 -747.9036058 9.604E-9 2.739E-5 4.4469898,0.1545462,-4.601536,-2.4515549,-1.6302188,2.3700129 C01 [X(C14H17N1O2)] 0.4386501 2.2198041 -0.5945394 @ -0.000024131 0.000123633 0.000086845 0.000021937 0.000026745 -0.000002368 0.000030371 0.000036884 0.000033375 -0.000001898 -0.000052064 -0.000014487 -0.000019152 0.000000381 0.000034087 -0.000009031 0.000002744 0.000004101 -0.000021504 0.000032051 -0.000007085 0.000056041 0.000014024 -0.000041418 -0.000004692 -0.000004114 -0.000005881 -0.000019908 -0.000061634 0.000008700 -0.000018608 -0.000021132 -0.000034845 0.000007271 0.000004823 0.000003138 0.000033738 -0.000028624 -0.000000627 0.000000549 -0.000001876 0.000001008 -0.000001360 0.000002794 0.000001452 -0.000017587 0.000007043 0.000000927 -0.000006719 -0.000138998 -0.000078508 0.000000700 -0.000010931 -0.000007051 -0.000002385 0.000009470 -0.000015034 0.000003026 -0.000002197 0.000009247 0.000001550 -0.000004658 0.000004153 0.000003979 -0.000002043 0.000005265 0.000006884 0.000002000 -0.000003372 0.000012046 0.000003456 0.000019372 -0.000006271 0.000001266 -0.000001689 -0.000007292 0.000005813 -0.000001176 0.000001886 0.000005876 -0.000002996 0.000004035 -0.000006484 -0.000002108 0.000004525 -0.000000266 0.000006707 -0.000003777 0.000001990 0.000002135 -0.000008320 0.000001622 -0.000000111 0.000005337 0.000022851 -0.000005000 -0.000012253 0.000015034 -0.000007254 -0.000008986 0.000014520 0.000010496 214.1552999999999 AuxInfo=1/0/N:14,11,17,9,16,15,5,13,12,7,6,4,10,8,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s4;s5;s2s7s8;s3;s6;s7;s9;s12;s13s15;s1;s5;s5;s9;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000131525 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:14,11,17,9,16,15,5,13,12,7,6,4,10,8,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s4;s5;s2s7s8;s3;s6;s7;s9;s12;s13s15;s1;s5;s5;s9;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5089.inp" -scrdir="/scratch/" chk=000131525-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131525 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000144 0.000039 0.019938 0.005755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.595612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.6508739061 204 476 204 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 214.1552999999999 AuxInfo=1/0/N:14,11,17,9,16,15,5,13,12,7,6,4,10,8,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s4;s5;s2s7s8;s3;s6;s7;s9;s12;s13s15;s1;s5;s5;s9;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917389 0.000000 3.682499 4.194366 0.000000 2.377623 3.698182 1.404858 0.000000 2.748838 4.941951 2.532904 1.516076 0.000000 4.244754 3.719019 1.411213 2.446999 3.834763 0.000000 3.792909 2.422497 2.456805 2.835980 4.352021 1.431902 0.000000 1.407505 2.427863 2.438767 1.401662 2.515558 2.841833 2.473437 0.000000 3.406122 5.653574 3.376356 2.569684 1.556913 4.646859 5.179198 3.395940 0.000000 2.504188 1.287185 2.909142 2.514244 3.887221 2.545957 1.481808 1.463030 4.692938 0.000000 4.886379 5.667519 1.478319 2.516027 2.941646 2.474600 3.793430 3.799399 3.518711 4.384555 0.000000 5.672507 4.886268 2.475278 3.758766 5.005819 1.428024 2.465430 4.269595 5.735337 3.838843 2.846493 0.000000 4.992544 2.850935 3.750510 4.256842 5.772794 2.463665 1.421224 3.782187 6.564365 2.498524 4.936535 2.824546 0.000000 4.456168 7.014974 4.746115 3.930288 2.567800 6.087955 6.663985 4.730409 1.542680 6.112588 4.633277 7.121089 8.065539 0.000000 6.510747 5.090047 3.752093 4.901774 6.261850 2.455459 2.831739 5.117338 6.994957 4.312864 4.249539 1.403726 2.435043 8.430006 0.000000 6.235039 4.251544 4.262083 5.113653 6.595960 2.850981 2.459038 4.932088 7.362309 3.797156 5.131820 2.456496 1.401304 8.857159 1.421442 0.000000 1.483547 2.919333 4.832781 3.618103 4.013027 5.169021 4.436675 2.470489 4.808468 3.028826 6.112840 6.565483 5.399178 5.686861 7.223271 6.730098 0.000000 2.293702 4.890259 3.371889 2.115743 1.102878 4.530789 4.782814 2.575995 2.160432 4.025501 3.964109 5.797964 6.176910 2.782530 6.970439 7.142822 3.323873 0.000000 3.733492 5.772932 2.737832 2.181236 1.106931 4.104107 4.868287 3.373035 2.200647 4.641967 2.673846 5.070482 6.257839 2.788100 6.400356 6.918743 4.862705 1.777056 0.000000 4.158242 5.978196 3.177711 2.831126 2.204017 4.401781 5.135010 3.832640 1.108773 4.931857 3.014630 5.292962 6.456960 2.183534 6.571384 7.084838 5.620332 3.088658 2.594193 0.000000 2.930214 5.152276 3.746515 2.778307 2.170575 4.819247 5.074670 3.158751 1.105673 4.374541 4.207172 6.012283 6.403066 2.184010 7.150657 7.329199 4.332267 2.467995 3.094003 1.775126 0.000000 5.563156 6.068302 2.126157 3.272341 3.775766 2.719494 4.065076 4.434215 4.002506 4.828505 1.104390 2.727938 5.040598 5.144944 4.045153 5.048077 6.850644 4.844771 3.629210 3.237313 4.591148 0.000000 5.552410 6.205640 2.141016 3.204270 3.600067 2.839160 4.196276 4.436081 4.409160 4.928655 1.105800 2.885042 5.209805 5.373440 4.226173 5.236027 6.634970 4.509978 3.072271 4.000433 5.170841 1.797137 0.000000 4.826464 6.143765 2.125439 2.605845 2.422721 3.390603 4.574023 3.996442 2.788462 4.882751 1.095213 3.928067 5.827568 3.683133 5.329229 6.150947 6.124922 3.482745 1.991734 2.299573 3.668004 1.777918 1.787145 0.000000 6.290345 5.865054 2.736649 4.134090 5.142821 2.199183 3.464468 4.924863 5.796174 4.738584 2.498859 1.092528 3.916737 7.063350 2.154726 3.436684 7.286215 6.040358 5.008126 5.228339 6.239536 2.214125 2.331848 3.572247 0.000000 5.090297 2.463369 4.602744 4.857108 6.349967 3.434644 2.148130 4.087403 7.124229 2.644604 5.892024 3.918922 1.095211 8.613350 3.445697 2.190361 5.247141 6.606281 6.941465 7.125035 6.824313 6.038034 6.207714 6.714268 5.011334 0.000000 5.169579 7.657386 4.877383 4.265427 2.843608 6.277721 7.035478 5.275439 2.203437 6.650390 4.472908 7.174706 8.440421 1.106925 8.541692 9.114406 6.371294 3.177650 2.611961 2.558117 3.113189 5.026312 5.047151 3.417762 6.967568 9.082741 0.000000 4.237293 7.023081 5.265935 4.229317 2.820597 6.575709 6.987320 4.802987 2.194533 6.241940 5.353383 7.720479 8.394390 1.105793 8.993550 9.302116 5.264242 2.582428 3.119719 3.107118 2.541422 5.989327 6.024722 4.460335 7.757023 8.842431 1.786870 0.000000 5.174534 7.650262 5.496820 4.757218 3.533260 6.787233 7.352256 5.489730 2.197760 6.803928 5.322490 7.772400 8.717678 1.105006 9.058895 9.491004 6.428617 3.787186 3.815594 2.525779 2.533022 5.651287 6.141478 4.376687 7.690943 9.249854 1.786768 1.785904 0.000000 7.583979 6.162742 4.633691 5.873051 7.163922 3.443999 3.927534 6.184219 7.858754 5.408653 4.873214 2.161746 3.428944 9.254366 1.095812 2.185832 8.308945 7.924652 7.204063 7.346491 8.077294 4.536582 4.713453 5.963081 2.465435 4.359553 9.289226 9.876717 9.857585 0.000000 7.159150 4.906604 5.356858 6.182852 7.674795 3.945741 3.452227 5.909147 8.429930 4.671198 6.196723 3.445501 2.173254 9.933767 2.187292 1.094776 7.537231 8.190049 8.006667 8.145915 8.353232 6.060079 6.256306 7.228600 4.333465 2.541511 10.206099 10.368332 10.550813 2.519546 0.000000 2.058389 3.849964 5.674059 4.361232 4.445431 6.141542 5.464137 3.340883 5.021775 4.032152 6.863560 7.557112 6.442051 5.664282 8.263546 7.783910 1.100994 3.606142 5.316002 5.943131 4.453608 7.600160 7.436709 6.732827 8.234143 6.255658 6.427966 5.075117 6.320868 9.351284 8.588657 0.000000 2.136282 3.378890 4.872329 3.736658 4.094601 5.212905 4.572844 2.787528 5.170424 3.343072 6.095845 6.548882 5.520419 5.972515 7.214829 6.778514 1.107645 3.342401 4.741064 5.992987 4.911075 6.948267 6.443876 6.133749 7.228510 5.429847 6.497561 5.514688 6.839334 8.269320 7.585165 1.809481 0.000000 2.129550 2.202116 5.141643 4.100001 4.787031 5.192211 4.197897 2.756574 5.526070 2.758865 6.534710 6.535325 4.921839 6.549263 6.995328 6.305556 1.100881 4.253713 5.669307 6.218356 4.953556 7.171323 7.067845 6.696485 7.376060 4.573418 7.269113 6.213923 7.229534 8.084178 7.004518 1.820927 1.811213 0.000000 C14H17NO2 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 0 214.1552999999999 AuxInfo=1/0/N:14,11,17,9,16,15,5,13,12,7,6,4,10,8,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s1s4;s5;s2s7s8;s3;s6;s7;s9;s12;s13s15;s1;s5;s5;s9;s9;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6857721 0.3567568 0.2447329 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= 47379 LenC2= 8537 LenP2D= 28017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -747.561696703680 -746.879271364626 0.682425339054 -747.586389521380 -0.707118156753 -747.877960197593 -0.291570676213 -747.890850890558 -0.012890692965 -747.902655038322 -0.011804147764 -747.903213532142 -0.000558493821 -747.903444954373 -0.000231422231 -747.903489021805 -0.000044067432 -747.903520890263 -0.000031868458 -747.903532525388 -0.000011635126 -747.903585243947 -0.000052718559 -747.903584783282 0.000000460666 -747.903585641827 -0.000000858545 -747.903585642760 -0.000000000933 -747.903585786684 -0.000000143924 -747.903585791316 -0.000000004631 -747.903585791646 -0.000000000330 -747.903585791697 -0.000000000051 -747.903585791690 0.000000000007 -747.903585792 20 7.441528351212e+02 -4.141353341926e+03 1.449646047107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941989. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 6.53D+02 1.53D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 2.88D+02 2.26D+00. 102 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 1.02D+00 9.25D-02. 102 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 2.63D-04 1.18D-03. 65 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 2.39D-08 1.72D-05. 4 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 2.43D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 9.92D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 479 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.413 7.975 196.698 7.961 -8.178 92.418 398.568 -2.232 462.487 24.027 -46.669 154.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2361.900S 2017-07-16T10:05:13.000+02:00 -18.77431 -18.71360 -14.06917 -9.96124 -9.96123 -9.96074 -9.95098 -9.95057 -9.92329 -9.91605 -9.91570 -9.91404 -9.90949 -9.90664 -9.90453 -9.90247 -9.88915 -0.94961 -0.91023 -0.90108 -0.78102 -0.74336 -0.71882 -0.69021 -0.68179 -0.65327 -0.63411 -0.61334 -0.57114 -0.56034 -0.53779 -0.52553 -0.50036 -0.47732 -0.45721 -0.43449 -0.43282 -0.41478 -0.40376 -0.40017 -0.39629 -0.39367 -0.39182 -0.37231 -0.36853 -0.36539 -0.35681 -0.34122 -0.33487 -0.32691 -0.31937 -0.31238 -0.31012 -0.30189 -0.29401 -0.29292 -0.28219 -0.24402 -0.22801 -0.21705 -0.17716 -0.16900 -0.07527 -0.04261 -0.02025 0.04102 0.04645 0.06460 0.07366 0.08179 0.09553 0.10185 0.11106 0.11722 0.12333 0.12960 0.13413 0.13641 0.14203 0.15172 0.15847 0.16448 0.17125 0.17465 0.17738 0.18367 0.18796 0.19204 0.20038 0.21277 0.21763 0.22480 0.22996 0.23205 0.23632 0.24454 0.25112 0.25946 0.26759 0.27420 0.27915 0.28619 0.28804 0.29570 0.30801 0.31307 0.32239 0.32325 0.32805 0.33335 0.33982 0.34560 0.34993 0.35776 0.37025 0.37264 0.38614 0.39204 0.39661 0.40235 0.41462 0.41746 0.42086 0.42866 0.44607 0.44696 0.45796 0.47909 0.48736 0.49744 0.51899 0.52893 0.53391 0.54423 0.56075 0.57182 0.58191 0.60882 0.62550 0.64374 0.66276 0.67939 0.71098 0.71840 0.73048 0.77758 0.79826 0.83133 0.83385 0.86315 0.87518 0.88441 0.90391 0.90542 0.92311 0.94931 0.97090 0.98011 0.99745 1.01300 1.03160 1.03329 1.05225 1.05724 1.06893 1.07904 1.09395 1.09936 1.11701 1.12770 1.13811 1.14092 1.16179 1.17514 1.18030 1.18831 1.20365 1.22801 1.25521 1.27242 1.32037 1.34252 1.45518 1.47729 1.53411 1.71977 1.77988 22.30768 22.47409 22.52803 22.54558 22.55665 22.56657 22.58137 22.62458 22.65044 22.67041 22.67818 22.70228 22.74358 22.78185 31.51974 41.57260 41.59632 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.305063 -0.298125 -0.193477 0.232487 -0.529355 0.219157 0.187981 0.061447 -0.354232 0.074970 -0.680398 -0.348326 -0.361483 -0.689095 -0.240320 -0.263186 -0.524556 0.261597 0.204415 0.194906 0.247062 0.246503 0.244665 0.262341 0.247198 0.281501 0.203177 0.221133 0.225057 0.227290 0.232939 0.220766 0.203555 0.287470 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 O O N C C C C C C C C C C C C C C -0.305063 -0.298125 -0.193477 0.232487 -0.063343 0.219157 0.187981 0.061447 0.087735 0.074970 0.073112 -0.101128 -0.079982 -0.039728 -0.013031 -0.030247 0.187235 0.00000 5.27858989e-01 -2.15121561e+00 7.53127422e-01 2.31412974e+02 7.97489111e+00 1.96698366e+02 7.96134044e+00 -8.17766032e+00 9.24184834e+01 -9.7678 -0.0005 -0.0003 0.0003 1.1815 3.4692 36.2019 57.3461 65.3385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1405 57.2866 65.3379 83.9706 96.8162 126.4508 144.7465 169.5319 187.9159 199.3347 225.6497 230.0650 278.0488 298.4497 327.5193 342.1266 352.9250 380.3477 416.6164 435.5782 448.2371 490.7355 504.3386 548.3899 589.4227 615.0450 659.9565 681.8430 703.1697 742.1036 762.9308 785.0891 795.2617 863.9009 867.1391 884.6440 892.2467 920.6534 963.9572 1000.6785 1013.7136 1037.7202 1050.1282 1084.7724 1091.1370 1102.2156 1112.3645 1114.9652 1130.1033 1132.4510 1158.3368 1177.5130 1205.8045 1230.0439 1277.2580 1284.2975 1291.5536 1293.0487 1304.9136 1342.1669 1391.0271 1397.4356 1403.4347 1416.5479 1442.0180 1451.0255 1460.1736 1464.5408 1468.9599 1474.4868 1477.3957 1482.0706 1490.2079 1495.4571 1508.1467 1526.3606 1547.4957 1592.8772 1620.0405 2971.5359 2974.0807 2979.7358 2988.2809 2997.5563 3038.4118 3063.6895 3066.5991 3076.5263 3079.8981 3084.5060 3130.0168 3132.2930 3147.6495 3163.4273 3165.7649 3175.9376 3.2520 3.6043 4.1502 2.2603 2.0941 2.7854 1.6226 1.6857 3.1104 1.4203 1.2638 3.4018 3.2779 3.5365 5.3553 6.3108 3.7628 6.5387 3.3593 3.0837 4.0942 6.0314 5.2622 3.8769 5.0166 4.5273 4.9447 5.1576 4.7318 1.1975 1.5765 3.4773 2.8877 2.1866 1.5038 1.7412 3.5151 3.6006 1.3544 1.3287 4.4802 2.2005 3.0467 1.9767 2.1988 1.9710 1.2451 1.3235 1.7895 2.5173 1.4765 1.2031 1.9961 1.3894 1.3332 2.0475 3.5673 1.7107 1.6833 1.4071 1.2113 2.7604 4.5904 1.3497 1.2830 1.0824 2.3480 1.2682 1.9279 1.0833 1.0628 1.0700 1.0718 1.1444 1.1830 6.0503 6.4544 7.6786 6.5572 1.0349 1.0363 1.0633 1.0406 1.0656 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