Gaussian 09 GINC-KIMIK2133 CBGUSER 000092368 EM64L-G09RevD.01 20-Jun-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 240.1346999999999 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:36OOONNNN2N2N2C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s4;s2s5;s3s6;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30183.inp" -scrdir="/scratch/" chk=000092368.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 000092368 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 13 34 14 35 15 36 10 13 16 11 14 17 12 15 18 10 11 10 12 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4223 0.9721 1.4224 0.9722 1.4224 0.9722 1.3953 1.4596 1.4589 1.4117 1.4511 1.4508 1.4116 1.451 1.4508 1.3504 1.3427 1.3503 1.3428 1.3428 1.3428 1.0956 1.0959 1.0958 1.0952 1.0957 1.096 1.0952 1.0955 1.0956 1.0957 1.0956 1.0952 1.0956 1.0954 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|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 13 14 15 10 10 13 11 11 14 12 12 15 10 10 11 4 4 7 5 5 7 6 6 8 1 1 1 4 4 19 2 2 2 5 5 21 3 3 3 6 6 23 4 4 4 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 34 35 36 13 16 16 14 17 17 15 18 18 11 12 12 7 8 8 7 9 9 8 9 9 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 106.7104 106.636 106.7096 121.8401 120.5128 117.4209 121.2853 119.9575 118.5259 121.2899 119.9575 118.5208 113.9989 113.9963 113.3671 117.3106 117.3184 125.371 116.6852 116.6814 126.6334 116.6769 116.6898 126.6333 111.5837 108.4618 107.7348 111.7866 111.0074 106.0195 111.7151 108.1715 107.5953 110.551 112.0035 106.5767 111.7233 108.4464 107.5476 112.1008 110.897 105.8461 111.8847 110.6727 110.5037 107.3101 107.3906 108.9438 110.9078 110.5903 112.0432 108.8466 106.8955 107.3951 110.6966 111.8102 110.8621 107.2616 108.8953 107.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 35 35 35 36 36 36 13 13 16 16 10 10 10 16 16 16 10 10 10 13 13 13 14 14 17 17 11 11 11 17 17 17 11 11 11 14 14 14 15 15 18 18 12 12 12 18 18 18 12 12 12 15 15 15 11 11 10 10 12 12 10 10 12 12 11 11 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 14 14 14 15 15 15 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 10 10 11 11 10 10 12 12 11 11 12 12 4 19 20 5 21 22 6 23 24 7 8 7 8 1 19 20 1 19 20 25 26 27 25 26 27 7 9 7 9 2 21 22 2 21 22 28 29 30 28 29 30 8 9 8 9 3 23 24 3 23 24 31 32 33 31 32 33 4 8 5 9 4 7 6 9 5 7 6 8 50.0618 173.6257 -72.0297 51.2689 173.1669 -72.0551 49.7794 173.8234 -72.1371 5.6104 -174.3773 -179.9959 0.0164 82.5381 -39.1212 -157.2751 -92.0211 146.3195 28.1656 178.2657 58.6432 -62.1242 -7.0991 -126.7216 112.511 -174.3943 5.5766 -0.0018 179.9692 62.914 -57.6037 -176.297 -111.5567 127.9256 9.2323 56.3499 -64.5086 175.7121 -129.1039 110.0376 -9.7417 5.6181 -174.3528 -179.9956 0.0335 82.9043 -39.061 -157.1277 -91.5605 146.4741 28.4075 -62.1709 178.3011 58.7898 112.3698 -7.1582 -126.6695 -179.9652 0.0214 179.9429 -0.0248 179.9658 -0.0208 -179.9441 0.0235 -179.9411 0.0266 179.9417 -0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9387 LenP2D= 30097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.92D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00271 0.00399 0.00782 0.00968 0.01001 0.01020 0.01158 0.01198 0.01244 0.01389 0.01402 0.01541 0.01624 0.01758 0.02341 0.02419 0.02436 0.03462 0.03970 0.05079 0.06091 0.06179 0.06509 0.07255 0.07326 0.07384 0.07441 0.07585 0.07611 0.07634 0.07666 0.07680 0.11926 0.11963 0.12337 0.14093 0.14231 0.14619 0.15613 0.15877 0.15991 0.16000 0.16000 0.16000 0.16015 0.16024 0.16031 0.16115 0.16354 0.17056 0.22318 0.22450 0.23375 0.24184 0.24531 0.24621 0.24743 0.24882 0.24980 0.24990 0.25039 0.25102 0.25424 0.26023 0.26805 0.33815 0.34076 0.34137 0.34146 0.34161 0.34164 0.34170 0.34174 0.34179 0.34192 0.34208 0.34218 0.34253 0.34306 0.34474 0.36491 0.37236 0.37431 0.38102 0.38222 0.39163 0.40255 0.42085 0.42199 0.44451 0.44907 0.46550 0.51156 0.51627 0.52907 0.52932 0.52944 0.55228 0.56399 0.56605 0.57799 RFO step: Lambda=-1.84839751D-07. 1 2 3 0.00184417 0.00000274 0.00000000 0.00000255 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.78362 1.87343 2.78314 1.87352 2.78368 1.87348 2.62436 2.75673 2.78670 2.62414 2.75629 2.78677 2.62429 2.75622 2.78697 2.59738 2.58489 2.58473 2.59753 2.59734 2.58454 2.07250 2.09535 2.07258 2.09549 2.07245 2.09541 2.08749 2.08178 2.09006 2.08211 2.08984 2.08729 2.08983 2.08733 2.08205 1.91264 1.91336 1.91267 2.11021 2.07956 2.07748 2.11127 2.07935 2.07943 2.11136 2.07895 2.07897 2.00041 2.00032 2.00034 2.05524 2.03956 2.18836 2.03923 2.05554 2.18838 2.05576 2.03888 2.18852 1.99394 1.82016 1.92368 1.89113 1.89000 1.94492 1.99521 1.81942 1.92353 1.89226 1.88932 1.94409 1.99522 1.81938 1.92334 1.89257 1.88914 1.94420 1.89247 1.92665 1.95454 1.90540 1.91173 1.87265 1.92667 1.95436 1.89230 1.87285 1.90568 1.91159 1.95400 1.89299 1.92636 1.91198 1.87280 1.90530 1.15822 -3.06368 -0.97427 1.15360 -3.06673 -0.97880 1.14966 -3.07032 -0.98237 0.15797 -2.99039 3.10681 -0.04154 1.61829 -0.40207 -2.51408 -1.33078 2.93204 0.82003 2.99461 0.90811 -1.17718 -0.33608 -2.42258 1.77531 -3.00300 0.14576 -0.03633 3.11243 1.61862 -0.40231 -2.51358 -1.34804 2.91422 0.80295 0.90907 -1.17638 2.99582 -2.40422 1.79352 -0.31747 0.14487 -3.00350 3.10650 -0.04187 1.61591 -0.40518 -2.51666 -1.34572 2.91638 0.80490 -1.17512 2.99636 0.90983 1.78989 -0.32182 -2.40835 3.12953 -0.00466 -3.12648 0.00733 -3.13078 0.00347 3.12940 -0.00477 3.12531 -0.00843 -3.12720 0.00704 -0.00012 0.00000 -0.00001 0.00001 -0.00009 0.00000 0.00000 0.00005 0.00001 0.00005 0.00005 0.00001 0.00001 0.00005 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00006 0.00007 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00027 -0.00001 -0.00006 0.00002 -0.00025 -0.00001 -0.00012 -0.00004 -0.00010 -0.00011 -0.00014 -0.00012 0.00004 -0.00011 -0.00027 -0.00002 -0.00008 0.00003 -0.00010 -0.00003 -0.00006 0.00003 0.00007 0.00007 0.00007 0.00003 0.00010 0.00002 0.00004 -0.00001 0.00003 0.00001 0.00005 0.00004 0.00007 0.00002 0.00009 -0.00002 0.00010 0.00002 0.00000 0.00017 0.00012 0.00007 -0.00024 0.00001 0.00005 0.00007 -0.00001 0.00004 -0.00002 0.00007 -0.00001 -0.00006 0.00004 -0.00008 0.00004 0.00004 -0.00004 0.00000 0.00009 0.00008 0.00010 0.00018 -0.00009 -0.00037 0.00004 0.00010 -0.00008 0.00008 0.00018 -0.00035 0.00009 0.00015 0.00004 0.00012 0.00001 -0.00042 0.00006 0.00018 0.00002 -0.00016 -0.00011 0.00001 0.00021 0.00008 0.00013 -0.00001 -0.00031 -0.00012 0.00016 0.00012 0.00014 -0.00026 -0.00002 -0.00016 -0.00082 -0.00050 -0.00085 -0.00165 -0.00147 -0.00186 -0.00075 -0.00046 -0.00085 -0.00091 -0.00104 0.00027 0.00014 -0.00037 -0.00064 -0.00024 -0.00153 -0.00180 -0.00140 0.00117 0.00123 0.00108 0.00231 0.00237 0.00222 0.00009 -0.00011 -0.00026 -0.00046 0.00079 0.00059 0.00086 0.00111 0.00091 0.00118 0.00112 0.00094 0.00095 0.00082 0.00064 0.00065 -0.00038 -0.00054 0.00047 0.00030 0.00040 0.00008 0.00052 -0.00045 -0.00077 -0.00033 -0.00096 -0.00082 -0.00079 -0.00014 0.00001 0.00004 0.00020 0.00034 -0.00007 0.00015 -0.00039 -0.00054 0.00009 0.00027 -0.00015 -0.00037 0.00033 0.00015 -0.00024 -0.00001 -0.00003 0.00000 -0.00018 -0.00001 0.00000 0.00013 0.00002 0.00016 0.00012 0.00000 0.00006 0.00011 -0.00006 0.00003 0.00004 0.00005 0.00001 0.00011 0.00013 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00008 0.00001 -0.00007 0.00010 0.00005 0.00008 -0.00006 -0.00004 0.00019 0.00009 -0.00010 -0.00011 -0.00010 0.00019 -0.00012 0.00004 -0.00001 0.00007 0.00000 -0.00004 0.00004 -0.00011 0.00020 -0.00009 -0.00014 0.00019 -0.00004 0.00006 -0.00008 0.00016 -0.00008 -0.00015 0.00009 -0.00002 0.00001 0.00005 -0.00015 -0.00001 0.00013 0.00001 0.00000 0.00011 -0.00018 -0.00006 0.00012 -0.00004 0.00000 -0.00002 0.00011 0.00001 -0.00005 -0.00014 0.00000 -0.00005 -0.00005 0.00008 0.00017 0.00016 -0.00004 -0.00019 0.00001 -0.00010 0.00016 -0.00009 -0.00021 -0.00006 0.00002 -0.00017 0.00002 0.00064 0.00043 0.00063 -0.00009 -0.00005 0.00043 0.00047 -0.00074 -0.00063 -0.00060 -0.00124 -0.00112 -0.00110 0.00090 0.00080 0.00088 0.00138 0.00128 0.00136 0.00071 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-0.00006 -0.00005 -0.00030 0.00002 0.00017 0.00000 -0.00006 -0.00010 -0.00004 0.00007 0.00008 0.00008 -0.00007 -0.00023 0.00005 0.00032 0.00008 -0.00004 -0.00025 -0.00012 0.00000 -0.00091 -0.00071 -0.00091 -0.00163 -0.00164 -0.00185 -0.00010 -0.00003 -0.00023 -0.00099 -0.00109 0.00071 0.00061 -0.00111 -0.00126 -0.00084 -0.00277 -0.00292 -0.00249 0.00207 0.00203 0.00196 0.00369 0.00365 0.00358 0.00080 0.00064 -0.00035 -0.00050 0.00104 0.00094 0.00115 0.00215 0.00205 0.00226 0.00029 0.00027 0.00010 -0.00078 -0.00080 -0.00096 -0.00005 -0.00010 0.00058 0.00053 0.00066 0.00046 0.00089 0.00000 -0.00020 0.00023 -0.00431 -0.00426 -0.00429 -0.00370 -0.00364 -0.00367 0.00024 0.00035 0.00024 0.00041 -0.00060 -0.00070 0.00031 0.00036 -0.00053 -0.00070 0.00034 0.00029 2.78310 1.87342 2.78306 1.87354 2.78325 1.87346 2.62424 2.75682 2.78662 2.62419 2.75626 2.78664 2.62439 2.75623 2.78664 2.59739 2.58485 2.58481 2.59745 2.59742 2.58461 2.07252 2.09543 2.07259 2.09556 2.07247 2.09553 2.08750 2.08185 2.09005 2.08212 2.08986 2.08735 2.08995 2.08741 2.08200 1.91282 1.91339 1.91285 2.11017 2.07951 2.07784 2.11149 2.07932 2.07908 2.11127 2.07920 2.07892 2.00044 2.00036 2.00039 2.05531 2.03950 2.18835 2.03917 2.05566 2.18833 2.05566 2.03904 2.18847 1.99410 1.82016 1.92394 1.89123 1.88976 1.94463 1.99523 1.81953 1.92351 1.89219 1.88948 1.94387 1.99532 1.81953 1.92349 1.89250 1.88909 1.94390 1.89249 1.92682 1.95454 1.90534 1.91163 1.87261 1.92674 1.95444 1.89238 1.87279 1.90545 1.91165 1.95432 1.89308 1.92632 1.91173 1.87268 1.90530 1.15732 -3.06439 -0.97518 1.15197 -3.06837 -0.98064 1.14956 -3.07035 -0.98260 0.15697 -2.99148 3.10752 -0.04094 1.61718 -0.40334 -2.51492 -1.33355 2.92912 0.81754 2.99668 0.91014 -1.17523 -0.33238 -2.41893 1.77889 -3.00220 0.14641 -0.03668 3.11193 1.61966 -0.40137 -2.51243 -1.34588 2.91627 0.80521 0.90936 -1.17611 2.99592 -2.40500 1.79272 -0.31844 0.14482 -3.00360 3.10708 -0.04134 1.61657 -0.40472 -2.51577 -1.34572 2.91618 0.80513 -1.17943 2.99210 0.90554 1.78619 -0.32547 -2.41202 3.12977 -0.00431 -3.12624 0.00774 -3.13138 0.00277 3.12971 -0.00441 3.12478 -0.00914 -3.12687 0.00732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000021 0.008187 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.904307e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 13 34 14 35 15 36 10 13 16 11 14 17 12 15 18 10 11 10 12 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.473 0.9914 1.4728 0.9914 1.4731 0.9914 1.3888 1.4588 1.4747 1.3886 1.4586 1.4747 1.3887 1.4585 1.4748 1.3745 1.3679 1.3678 1.3746 1.3745 1.3677 1.0967 1.1088 1.0968 1.1089 1.0967 1.1088 1.1047 1.1016 1.106 1.1018 1.1059 1.1045 1.1059 1.1046 1.1018 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 14 15 10 10 13 11 11 14 12 12 15 10 10 11 4 4 7 5 5 7 6 6 8 1 1 1 4 4 19 2 2 2 5 5 21 3 3 3 6 6 23 4 4 4 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 34 35 36 13 16 16 14 17 17 15 18 18 11 12 12 7 8 8 7 9 9 8 9 9 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 109.5859 109.6273 109.588 120.9063 119.1497 119.0306 120.9669 119.1381 119.1425 120.9721 119.1152 119.1161 114.6149 114.6099 114.6111 117.7568 116.858 125.384 116.8395 117.774 125.3851 117.7862 116.8195 125.393 114.2441 104.2877 110.2187 108.354 108.2889 111.4355 114.3169 104.245 110.2102 108.4188 108.2498 111.388 114.3174 104.2425 110.1994 108.4362 108.24 111.3946 108.4308 110.3888 111.9868 109.1713 109.5342 107.2948 110.3899 111.9765 108.4209 107.3065 109.1874 109.5262 111.9562 108.4606 110.3723 109.5483 107.3035 109.1657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 35 35 35 36 36 36 13 13 16 16 10 10 10 16 16 16 10 10 10 13 13 13 14 14 17 17 11 11 11 17 17 17 11 11 11 14 14 14 15 15 18 18 12 12 12 18 18 18 12 12 12 15 15 15 11 11 10 10 12 12 10 10 12 12 11 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 10 10 11 11 10 10 12 12 11 11 12 4 19 20 5 21 22 6 23 24 7 8 7 8 1 19 20 1 19 20 25 26 27 25 26 27 7 9 7 9 2 21 22 2 21 22 28 29 30 28 29 30 8 9 8 9 3 23 24 3 23 24 31 32 33 31 32 33 4 8 5 9 4 7 6 9 5 7 6 66.3614 -175.5357 -55.8214 66.0965 -175.7108 -56.081 65.8709 -175.9164 -56.2857 9.0508 -171.3366 178.0071 -2.3802 92.7213 -23.0371 -144.0462 -76.248 167.9936 46.9845 171.5787 52.0311 -67.4476 -19.2559 -138.8035 101.7178 -172.0593 8.3516 -2.0817 178.3291 92.7403 -23.0506 -144.0175 -77.2368 166.9723 46.0054 52.0861 -67.4014 171.6479 -137.7516 102.7609 -18.1898 8.3004 -172.0877 177.9891 -2.3989 92.5847 -23.215 -144.1942 -77.104 167.0964 46.1172 -67.3292 171.6787 52.1294 102.553 -18.4392 -137.9885 179.3089 -0.2672 -179.1342 0.42 -179.3804 0.1991 179.3017 -0.2735 179.0672 -0.4832 -179.1756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.1346999999999 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:36OOONNNN2N2N2C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s4;s2s5;s3s6;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.847086 0.000000 6.848397 6.448199 0.000000 2.383442 6.372706 5.212288 0.000000 5.224286 2.378261 6.520937 4.689456 0.000000 6.531219 4.795170 2.378316 4.689365 4.689294 0.000000 3.297829 4.210177 5.446496 2.345041 2.344841 4.092621 0.000000 4.328751 5.157279 3.286310 2.345088 4.092782 2.344705 2.399561 0.000000 5.458711 2.951697 4.319598 4.092939 2.344858 2.344866 2.399481 2.399555 0.000000 3.184247 5.096511 4.528087 1.395271 3.550373 3.550178 1.350372 1.350313 2.697668 0.000000 4.534218 3.016037 5.272365 3.538015 1.411713 3.537831 1.342700 2.681069 1.342778 2.258590 0.000000 5.283267 4.170536 3.186648 3.538086 3.537877 1.411597 2.681025 1.342782 1.342780 2.258576 2.244185 0.000000 1.422298 6.855540 6.587287 1.459622 4.958613 6.013382 2.787711 3.700544 5.018474 2.495208 4.128594 4.752357 0.000000 6.590278 1.422366 6.894362 6.000373 1.451097 4.942418 3.688029 5.002408 2.771049 4.752350 2.495240 4.112004 6.380460 0.000000 6.902738 6.165770 1.422372 4.942485 6.000097 1.451017 5.002248 2.770934 3.687986 4.119801 4.737846 2.495125 6.374699 6.363965 0.000000 3.254933 7.496186 4.897736 1.458949 6.002559 4.923630 3.691740 2.756323 4.994502 2.478390 4.736897 4.098480 2.494075 7.230146 4.739582 0.000000 4.895252 3.426142 7.679229 4.907693 1.450757 5.989341 2.739749 4.978536 3.679429 4.089815 2.478518 4.722663 4.739626 2.494207 7.215753 6.340813 0.000000 7.690685 4.430361 3.254608 5.989480 4.907637 1.450766 4.978417 3.679316 2.739768 4.736989 4.081925 2.478425 7.230211 4.725297 2.494081 6.346480 6.330293 0.000000 2.051902 6.517330 7.147869 2.125561 4.407249 6.220652 2.520173 4.026661 4.882677 2.709445 3.811946 4.873947 1.095635 5.857252 6.784242 3.368548 3.987624 7.313531 0.000000 2.042904 7.932179 7.224972 2.116200 5.976302 6.791238 3.805748 4.450700 5.982672 3.374789 5.142341 5.605752 1.095879 7.407030 6.998874 2.600029 5.695630 8.072440 1.750446 0.000000 7.207088 2.048399 6.770734 6.276537 2.103028 4.614577 4.062046 5.013363 2.690513 4.966779 2.789418 3.981805 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AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:36OOONNNN2N2N2C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s4;s2s5;s3s6;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.187955 0.000000 7.167385 7.193025 0.000000 2.462245 6.691051 5.507842 0.000000 5.517300 2.462847 6.691033 4.712819 0.000000 6.681240 5.512588 2.463064 4.713495 4.712538 0.000000 3.538345 4.451210 5.697156 2.365534 2.348308 4.127782 0.000000 4.444295 5.700645 3.531737 2.348569 4.127796 2.365936 2.436643 0.000000 5.695329 3.533999 4.450449 4.128011 2.365628 2.347966 2.436707 2.436724 0.000000 3.329761 5.481585 4.798578 1.388751 3.575470 3.581510 1.374476 1.367781 2.739314 0.000000 4.802984 3.331322 5.480033 3.581383 1.388636 3.575201 1.367864 2.739252 1.374451 2.307905 0.000000 5.473864 4.802435 3.330330 3.575721 3.581158 1.388713 2.739141 1.374556 1.367681 2.307837 2.307680 0.000000 1.473027 6.997137 6.858380 1.458800 4.968278 6.026994 2.785201 3.697413 5.041331 2.477475 4.150385 4.782343 0.000000 6.870321 1.472777 7.003396 6.027918 1.458564 4.968506 3.698228 5.042576 2.785614 4.783531 2.477911 4.151095 6.390563 0.000000 6.989821 6.869172 1.473061 4.969606 6.027859 1.458529 5.042572 2.786023 3.697976 4.151436 4.783394 2.478011 6.390742 6.391838 0.000000 3.219857 7.874700 5.152451 1.474656 6.024618 4.914598 3.717001 2.726321 5.009273 2.469476 4.776726 4.100733 2.527962 7.250819 4.727340 0.000000 5.170364 3.231492 7.875263 4.912890 1.474694 6.024262 2.725486 5.008677 3.717048 4.099863 2.469262 4.776325 4.725594 2.529243 7.250788 6.355325 0.000000 7.863851 5.155945 3.230111 6.024747 4.912170 1.474801 5.008150 3.717138 2.724727 4.776281 4.099068 2.469133 7.248891 4.724552 2.528963 6.356686 6.354638 0.000000 2.042054 6.322124 7.262692 2.082898 4.201745 6.103110 2.302758 3.917423 4.725263 2.560877 3.623325 4.762086 1.096719 5.654447 6.700499 3.423567 3.764010 7.179699 0.000000 2.127965 8.014350 7.544612 2.091113 5.874846 6.762960 3.713780 4.411223 5.928202 3.303017 5.071587 5.580864 1.108813 7.314887 7.007432 2.698359 5.562618 8.042575 1.822383 0.000000 7.273332 2.041299 6.334222 6.104751 2.083548 4.205000 3.919014 4.728029 2.306639 4.764260 2.562970 3.626624 6.701252 1.096762 5.658546 7.182690 3.423466 3.767566 6.083572 7.606655 0.000000 7.554571 2.127694 8.022037 6.759240 2.090463 5.877618 4.408722 5.927484 3.716558 5.578685 3.302769 5.072981 7.003255 1.108885 7.317570 8.039920 2.693354 5.568125 6.159676 7.854445 1.821964 0.000000 6.324771 7.275944 2.041461 4.208415 6.105471 2.083690 4.729742 2.308516 3.919598 3.628850 4.765304 2.563921 5.661000 6.702542 1.096695 3.772662 7.183297 3.423622 6.088372 6.168783 6.086226 7.607423 0.000000 8.011921 7.547777 2.127775 5.881741 6.758939 2.090274 5.929128 3.718412 4.408515 5.075439 5.579073 3.303406 7.321057 7.001558 1.108843 5.574283 8.039477 2.693428 7.610985 7.866518 6.159437 7.855190 1.821945 0.000000 3.185452 8.754709 6.167788 2.103547 6.813039 6.006313 4.467372 3.804150 6.018617 3.366874 5.649820 5.175308 2.571278 8.114907 5.772935 1.104654 6.957562 7.449983 3.593198 2.314643 8.125299 8.846332 4.775653 6.572711 0.000000 4.252858 8.110305 4.827285 2.126062 6.223521 4.499225 4.037932 2.578271 4.933485 2.724337 4.916960 3.882256 3.355840 7.364400 4.184031 1.101633 6.719641 5.957464 4.100090 3.430320 7.154065 8.128562 3.147943 4.881753 1.798087 0.000000 3.406786 7.905743 4.564658 2.149218 6.331277 4.802772 4.117040 2.838165 5.136672 2.854632 5.051208 4.138880 3.154796 7.462256 4.450584 1.106013 6.754675 6.234348 4.063725 3.504426 7.357323 8.350069 3.560174 5.371782 1.805703 1.778005 0.000000 4.855497 4.261255 8.108510 4.499122 2.126241 6.221094 2.579995 4.931559 4.036816 3.881985 2.724536 4.914928 4.189898 3.352074 7.362083 5.956413 1.101807 6.717678 3.152553 4.875065 4.092796 3.418929 7.152232 8.126029 6.447650 6.292078 6.515859 0.000000 4.576912 3.430492 7.908678 4.798600 2.149031 6.332988 2.834320 5.137160 4.118147 4.136882 2.853865 5.052325 4.440488 3.163186 7.464612 6.231686 1.105894 6.755180 3.536607 5.351807 4.072354 3.505472 7.360522 8.351962 6.783124 6.760397 6.518358 1.778184 0.000000 6.186798 3.192305 8.755299 6.004855 2.103373 6.812281 3.803650 6.017805 4.467147 5.174537 3.366581 5.649123 5.772130 2.570167 8.114443 7.448699 1.104548 6.956617 4.769213 6.561633 3.590492 2.307817 8.125335 8.845192 8.039545 7.782780 7.856463 1.798322 1.805431 0.000000 7.890009 4.568254 3.426383 6.328797 4.799878 2.148875 5.134207 4.115739 2.834576 5.048932 4.135961 2.852853 7.455504 4.447538 3.161217 6.752077 6.233180 1.105891 7.348343 8.347420 3.553789 5.366383 4.070795 3.503977 7.853984 6.512947 6.516073 6.760500 6.520282 6.785264 0.000000 8.743789 6.170725 3.193149 6.814303 6.003682 2.103990 6.017944 4.468274 3.802813 5.650148 5.173836 3.366980 8.114357 5.769531 2.571156 6.960615 7.447584 1.104569 8.123966 8.851302 4.770093 6.565492 3.591492 2.308635 8.042499 6.450024 6.788190 7.780183 7.857084 8.037840 1.805692 0.000000 8.103309 4.829312 4.260378 6.224100 4.495642 2.126091 4.931865 4.037987 2.577370 4.916513 3.880144 2.724272 7.364610 4.180212 3.352763 6.722533 5.952843 1.101775 7.153847 8.132754 3.143239 4.873827 4.094155 3.420729 7.785530 6.295976 6.764136 6.288217 6.513066 6.443312 1.778121 1.798070 0.000000 0.991378 7.958714 7.103358 2.725139 6.349657 6.932744 4.262687 4.695472 6.254863 3.774528 5.512932 5.840983 2.032658 7.674727 7.038440 3.002417 6.110326 8.196505 2.879425 2.377589 7.997763 8.414110 6.299910 8.055070 2.787328 4.096795 3.020435 5.803321 5.521299 7.144122 8.246279 8.998980 8.538794 0.000000 7.123116 0.991423 7.958154 6.940305 2.724634 6.342574 4.700254 6.257422 4.256352 5.846216 3.773854 5.509754 7.043497 2.032958 7.670624 8.204711 3.015960 6.094325 6.294665 8.054801 2.879290 2.379405 7.997978 8.405649 9.007603 8.543831 8.258111 4.109266 3.044320 2.798080 5.508171 7.126699 5.778741 7.943655 0.000000 7.928356 7.121807 0.991403 6.335328 6.936634 2.722690 6.250389 4.251852 4.696053 5.503065 5.840987 3.770021 7.656287 7.046728 2.032732 6.089328 8.201755 3.011849 7.980340 8.399276 6.305181 8.061131 2.879182 2.380129 7.122314 5.776462 5.502603 8.538908 8.257256 9.004711 3.036685 2.797520 4.105514 7.914455 7.936121 0.000000 0.3642021 0.3632088 0.1967218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9315 LenP2D= 29795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.26D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -906.402805477054 -906.434266049777 -0.031460572723 -906.737046369035 -0.302780319259 -906.748494380992 -0.011448011956 -906.762562988055 -0.014068607064 -906.764305022496 -0.001742034441 -906.764355027550 -0.000050005053 -906.764361462904 -0.000006435354 -906.764581293079 -0.000219830176 -906.764580970667 0.000000322413 -906.764581784738 -0.000000814071 -906.764581877064 -0.000000092326 -906.764581883259 -0.000000006195 -906.764581883571 -0.000000000312 -906.764581883607 -0.000000000035 -906.764581883632 -0.000000000026 -906.764581884 16 9.037506918234e+02 -4.998488923093e+03 1.749289743197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.51739674e-02 -7.72357788e-02 -5.24022838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006095082 -0.023373762 0.017068382 0.026008075 0.006566437 0.010350364 -0.017761210 0.017812659 0.018018604 -0.006290455 -0.005465509 -0.009421059 -0.000863152 0.006524326 -0.004910803 -0.015230782 0.000092169 -0.010019825 -0.017362083 -0.009909826 0.000045539 -0.012269806 0.018641056 -0.000301434 0.019511913 -0.003870906 -0.002525580 -0.026652588 0.013198730 -0.001051657 0.003917850 -0.048472241 -0.001945761 0.040003320 0.027779384 -0.001340418 0.004324314 -0.003802131 -0.017617011 0.006083034 0.004703424 -0.014368002 -0.002760220 0.000857733 -0.018489910 0.007048516 0.008027681 0.001502974 -0.014063822 -0.001696773 0.000730485 0.008215101 -0.010117231 0.001894009 0.006256954 -0.005262141 0.005180342 -0.000630602 0.011990298 -0.008968703 0.006651520 0.006974313 0.002007579 -0.012624867 -0.007935379 -0.006639396 -0.007736006 -0.003035694 0.005309455 0.010940577 -0.005096683 -0.008894251 -0.006940130 -0.004742928 -0.000643730 0.004784922 0.003723733 -0.002229588 0.005803139 0.005821115 0.002628346 -0.005598613 0.002756519 -0.001766448 -0.008461681 0.001820152 0.003237616 0.007437056 -0.003593975 -0.000487073 0.001974914 -0.008266903 0.002569048 -0.000176671 0.008479810 -0.000786236 0.000825608 -0.006265905 -0.001995002 -0.001184518 0.012044141 0.013773659 -0.007886966 -0.002168317 0.016381720 0.010802442 -0.004737376 0.013703763 0.048472241 0.011456753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -906.792429625608 -906.792448651943 -0.000019026335 -906.792447758909 0.000000893034 -906.792449083861 -0.000001324953 -906.792449096755 -0.000000012894 -906.792449104599 -0.000000007843 -906.792449105283 -0.000000000684 -906.792449105326 -0.000000000044 -906.792449105325 0.000000000002 -906.792449105 9 9.027687937046e+02 -4.947832985793e+03 1.724621298645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758119 -18.758015 -18.757957 -14.027979 -14.027977 -14.027873 -13.981836 -13.981829 -13.981812 -9.997692 -9.997678 -9.997659 -9.971492 -9.971442 -9.971347 -9.925635 -9.925546 -9.925481 -0.948239 -0.932971 -0.932878 -0.924438 -0.877285 -0.877256 -0.833680 -0.791815 -0.791792 -0.661869 -0.661830 -0.655771 -0.633378 -0.633321 -0.610444 -0.535012 -0.534915 -0.507563 -0.498572 -0.470465 -0.470402 -0.445513 -0.435304 -0.435193 -0.417866 -0.417819 -0.413682 -0.396937 -0.386899 -0.386807 -0.373303 -0.364524 -0.362415 -0.362327 -0.353942 -0.353746 -0.351078 -0.305394 -0.304219 -0.304152 -0.284717 -0.284701 -0.282528 -0.229680 -0.229528 -0.229267 -0.201798 -0.201749 -0.198322 -0.193342 -0.193286 -0.033355 -0.033332 0.035185 0.040803 0.040944 0.085215 0.088572 0.088694 0.089907 0.104289 0.104421 0.104901 0.113005 0.113153 0.123062 0.133712 0.141005 0.141352 0.142276 0.147636 0.147833 0.161711 0.172294 0.172492 0.189206 0.189434 0.197567 0.212155 0.214880 0.215244 0.223712 0.223832 0.224787 0.233057 0.248916 0.249036 0.266105 0.272915 0.273016 0.293979 0.295457 0.295927 0.307261 0.313528 0.313827 0.323657 0.325775 0.326040 0.332903 0.332976 0.351108 0.362209 0.374354 0.374555 0.376358 0.385190 0.385469 0.425135 0.425296 0.433532 0.433922 0.462761 0.462890 0.464267 0.511322 0.562383 0.577227 0.597950 0.609273 0.609896 0.634042 0.634396 0.643901 0.664317 0.664608 0.667278 0.704352 0.704558 0.726924 0.747394 0.749176 0.749357 0.774643 0.790667 0.791055 0.801387 0.801845 0.841561 0.844985 0.845329 0.872733 0.880278 0.880505 0.903771 0.904204 0.907316 0.958621 0.958988 0.973040 0.988263 0.988600 1.027237 1.063006 1.063500 1.071090 1.086002 1.089196 1.090504 1.091407 1.110675 1.110974 1.127455 1.135617 1.136142 1.220569 1.221367 1.236131 1.271039 1.295851 1.296477 1.364274 1.423053 1.423304 1.500257 1.533858 1.534108 1.656476 1.685346 1.686408 22.390836 22.467297 22.467408 22.508684 22.516981 22.517222 22.561011 22.561146 22.565993 31.489353 31.518716 31.518756 31.537366 31.596320 31.596457 41.476676 41.481831 41.482136 29.118823 29.118815 29.118817 22.045817 22.045908 22.045872 22.044358 22.044826 22.045497 15.956944 15.957108 15.957722 15.960544 15.960553 15.960534 15.957740 15.957738 15.957742 1.895193 2.380719 2.380431 2.382798 2.078261 2.078211 2.020653 2.114715 2.114567 1.586127 1.586353 1.538288 1.774369 1.774804 1.663632 1.749499 1.749812 1.606276 1.474459 1.585711 1.585242 1.341543 1.411820 1.412228 1.510408 1.509267 1.495549 1.452633 1.212350 1.212038 1.377602 1.123194 1.495221 1.496328 1.193654 1.194117 1.258577 1.950341 1.448902 1.448446 2.005497 2.005516 2.067195 2.257646 2.257338 2.264903 1.955410 1.956014 1.920485 1.887131 1.887566 1.970654 1.970932 1.445144 1.388941 1.388858 1.993593 1.475562 1.477044 1.672301 1.365864 1.369237 1.405755 1.788765 1.791120 1.978832 1.528359 1.499162 1.513262 1.433537 1.504565 1.504910 1.070032 1.395890 1.396953 1.556071 1.557260 1.539629 1.542907 1.608550 1.615096 1.986211 2.004196 1.315070 1.722272 1.465841 1.463284 2.397900 1.803063 1.797474 1.357121 1.283721 1.281519 1.743826 2.145288 2.148595 1.804785 1.791159 1.785611 2.434179 2.433773 2.122021 2.029989 2.171414 2.166437 1.718162 1.549975 1.551502 1.636422 1.623956 1.906904 1.894052 3.423599 3.424366 1.404414 3.629439 2.840290 3.253540 2.454916 2.286296 2.286502 2.452217 2.452259 2.518236 2.394880 2.396045 2.282624 2.267735 2.269977 2.322931 2.436094 2.421417 2.420014 2.511605 2.612293 2.606486 2.600085 2.603596 3.056793 3.137219 3.138396 2.791430 2.669985 2.672266 3.058141 3.059274 2.857820 2.769554 2.762983 2.810829 2.647323 2.638877 2.481127 2.619457 2.619215 2.741470 2.564420 2.776848 2.607890 2.622545 2.650902 2.655814 2.615802 2.671490 2.670314 2.808232 2.806336 2.841816 2.939016 2.917718 2.923215 3.782070 4.015618 4.015560 4.153133 4.343436 4.343937 4.659908 4.660128 4.659638 57.391248 57.399950 57.399961 57.394033 57.391031 57.391025 57.393856 57.393877 57.394167 80.072215 80.073217 80.073212 80.075711 80.070381 80.070387 105.852786 105.851936 105.851907 9.027687937046D+02 PT3438.200S 2017-06-20T02:35:33.000+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 35 36 O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.405616 -0.405862 -0.407474 -0.130823 -0.138628 -0.134140 -0.073024 -0.075680 -0.036029 0.080079 0.059007 0.078691 -0.351151 -0.331836 -0.356004 -0.637193 -0.629928 -0.637538 0.258885 0.205391 0.245199 0.202587 0.257143 0.204819 0.212499 0.251731 0.255816 0.248369 0.249689 0.208017 0.257632 0.210169 0.250499 0.340566 0.334597 0.339541 0.00000 -14.02787 -13.98184 -13.98183 -13.98181 -9.99769 -9.99768 -9.99766 -9.97149 -9.97144 -9.97135 -9.92564 -9.92555 -9.92548 -0.94824 -0.93297 -0.93288 -0.92444 -0.87729 -0.87726 -0.83368 -0.79181 -0.79179 -0.66187 -0.66183 -0.65577 -0.63338 -0.63332 -0.61044 -0.53501 -0.53491 -0.50756 -0.49857 -0.47046 -0.47040 -0.44551 -0.43530 -0.43519 -0.41787 -0.41782 -0.41368 -0.39694 -0.38690 -0.38681 -0.37330 -0.36452 -0.36242 -0.36233 -0.35394 -0.35375 -0.35108 -0.30539 -0.30422 -0.30415 -0.28472 -0.28470 -0.28253 -0.22968 -0.22953 -0.22927 -0.20180 -0.20175 -0.19832 -0.19334 -0.19329 -0.03336 -0.03333 0.03519 0.04080 0.04094 0.08522 0.08857 0.08869 0.08991 0.10429 0.10442 0.10490 0.11301 0.11315 0.12306 0.13371 0.14100 0.14135 0.14228 0.14764 0.14783 0.16171 0.17229 0.17249 0.18921 0.18943 0.19757 0.21216 0.21488 0.21524 0.22371 0.22383 0.22479 0.23306 0.24892 0.24904 0.26611 0.27292 0.27302 0.29398 0.29546 0.29593 0.30726 0.31353 0.31383 0.32366 0.32577 0.32604 0.33290 0.33298 0.35111 0.36221 0.37435 0.37456 0.37636 0.38519 0.38547 0.42514 0.42530 0.43353 0.43392 0.46276 0.46289 0.46427 0.51132 0.56238 0.57723 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0.69060 0.84182 0.87797 0.96553 0.11336 0.15865 0.25036 1.17426 0.81438 0.73564 0.69066 0.78436 0.93584 0.96514 0.10557 0.16721 0.24942 0.51067 0.21142 0.51599 0.28113 0.51072 0.21213 0.51597 0.28163 0.51077 0.21225 0.51598 0.28151 0.51335 0.28376 0.50897 0.23310 0.50916 0.23943 0.50896 0.23354 0.50921 0.23927 0.51338 0.28379 0.50921 0.23932 0.51335 0.28375 0.50894 0.23343 0.49131 0.16947 0.49125 0.16983 0.49128 0.16979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.422741 -0.422525 -0.422577 -0.119915 -0.120139 -0.120132 -0.147846 -0.146766 -0.147036 0.149811 0.149423 0.148861 -0.368636 -0.367366 -0.367301 -0.623081 -0.622576 -0.622461 0.277915 0.202880 0.277148 0.202399 0.276986 0.202506 0.202898 0.257927 0.251417 0.257506 0.251523 0.202828 0.251472 0.202898 0.257629 0.339222 0.338920 0.338930 0.00000 -7.92284778e-03 -3.21164237e-02 -1.01131848e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0201 -0.0816 -2.5705 2.5719 -91.8087 -91.9225 -111.3338 0.0539 -0.0152 -0.3458 6.5463 6.4325 -12.9788 0.0539 -0.0152 -0.3458 24.3884 -102.1572 1.5987 -25.0943 100.5678 -18.1683 0.9834 1.0093 -13.4749 0.1719 -3030.9533 -3049.9067 -348.7648 4.1583 64.5136 -3.1190 -91.0359 9.4979 30.9634 -1007.6565 -613.0500 -600.2868 125.6215 -54.3769 2.1215 0 -906.7924491 3.135E-9 3.383E-5 4.8670174,4.7824039,-9.6494214,0.0400604,-0.0113154,-0.2570983 C01 [X(C9H18N6O3)] -0.0079228 -0.0321164 -1.0113185 @ 0.000049180 -0.000002489 -0.000119968 -0.000014429 0.000013990 -0.000012487 -0.000007470 -0.000055188 -0.000087811 0.000001644 0.000049662 0.000018358 -0.000029548 -0.000039520 -0.000060136 0.000031625 -0.000052024 -0.000017536 -0.000026631 -0.000011617 0.000008099 0.000013409 0.000043501 -0.000014017 0.000037371 -0.000019730 0.000008791 -0.000023837 -0.000013705 0.000024923 -0.000008217 -0.000008885 0.000019288 -0.000002363 0.000050921 -0.000027761 -0.000085395 -0.000069625 0.000114917 0.000074652 -0.000037329 0.000026096 0.000002680 0.000106485 0.000122140 0.000009126 0.000016524 -0.000031469 -0.000019278 -0.000019908 0.000037324 -0.000012472 0.000026301 -0.000025550 0.000001416 0.000006343 0.000002798 0.000012839 0.000027137 -0.000009608 -0.000021765 -0.000001905 0.000015389 -0.000018467 0.000002320 -0.000004288 -0.000000421 -0.000013825 0.000003188 0.000013479 -0.000018873 -0.000016316 0.000003557 -0.000007841 0.000021958 0.000003604 0.000008583 -0.000014932 0.000023305 0.000003080 -0.000013561 -0.000006992 0.000005045 0.000000522 -0.000008476 0.000021343 -0.000003781 0.000007268 0.000007614 -0.000003858 0.000018142 -0.000006136 0.000014182 -0.000002600 -0.000000079 -0.000014855 -0.000016211 -0.000019201 0.000022363 -0.000001680 0.000000046 0.000011171 0.000001061 -0.000008150 0.000007886 0.000001894 0.000017136 -0.000001459 240.1346999999999 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:36OOONNNN2N2N2C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s4;s2s5;s3s6;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000092368 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H18N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.1346999999999 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:36OOONNNN2N2N2C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s4;s2s5;s3s6;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8168.inp" -scrdir="/scratch/" chk=000092368-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 000092368 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000051 0.084895 0.019557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.643339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1413.6504715226 216 504 216 69 69 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.1346999999999 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:36OOONNNN2N2N2C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s4;s2s5;s3s6;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.187955 0.000000 7.167386 7.193025 0.000000 2.462245 6.691051 5.507842 0.000000 5.517301 2.462847 6.691034 4.712819 0.000000 6.681240 5.512587 2.463065 4.713494 4.712537 0.000000 3.538345 4.451210 5.697156 2.365533 2.348309 4.127781 0.000000 4.444296 5.700645 3.531737 2.348569 4.127796 2.365935 2.436643 0.000000 5.695329 3.533999 4.450450 4.128011 2.365628 2.347966 2.436707 2.436724 0.000000 3.329761 5.481584 4.798578 1.388751 3.575470 3.581509 1.374476 1.367782 2.739314 0.000000 4.802984 3.331321 5.480034 3.581383 1.388635 3.575201 1.367865 2.739252 1.374451 2.307906 0.000000 5.473864 4.802436 3.330330 3.575721 3.581159 1.388712 2.739141 1.374556 1.367681 2.307838 2.307680 0.000000 1.473027 6.997137 6.858380 1.458800 4.968279 6.026993 2.785201 3.697413 5.041331 2.477476 4.150385 4.782344 0.000000 6.870321 1.472777 7.003396 6.027918 1.458563 4.968505 3.698228 5.042575 2.785613 4.783531 2.477910 4.151095 6.390563 0.000000 6.989820 6.869172 1.473061 4.969605 6.027858 1.458529 5.042571 2.786023 3.697976 4.151436 4.783394 2.478010 6.390742 6.391838 0.000000 3.219857 7.874699 5.152451 1.474656 6.024618 4.914597 3.717000 2.726321 5.009273 2.469475 4.776726 4.100733 2.527962 7.250818 4.727340 0.000000 5.170365 3.231492 7.875263 4.912890 1.474693 6.024261 2.725486 5.008677 3.717048 4.099863 2.469262 4.776325 4.725595 2.529242 7.250787 6.355324 0.000000 7.863851 5.155945 3.230111 6.024747 4.912171 1.474801 5.008151 3.717138 2.724728 4.776282 4.099069 2.469133 7.248892 4.724552 2.528963 6.356686 6.354638 0.000000 2.042054 6.322124 7.262693 2.082897 4.201746 6.103110 2.302758 3.917424 4.725263 2.560877 3.623326 4.762086 1.096719 5.654447 6.700499 3.423566 3.764011 7.179700 0.000000 2.127964 8.014350 7.544612 2.091113 5.874846 6.762959 3.713779 4.411224 5.928201 3.303016 5.071587 5.580864 1.108812 7.314887 7.007432 2.698359 5.562618 8.042575 1.822383 0.000000 7.273333 2.041299 6.334221 6.104751 2.083549 4.205000 3.919015 4.728028 2.306639 4.764260 2.562970 3.626624 6.701253 1.096762 5.658546 7.182689 3.423467 3.767566 6.083573 7.606655 0.000000 7.554571 2.127694 8.022037 6.759239 2.090462 5.877617 4.408723 5.927483 3.716557 5.578684 3.302768 5.072981 7.003256 1.108885 7.317569 8.039920 2.693354 5.568125 6.159676 7.854445 1.821964 0.000000 6.324772 7.275944 2.041461 4.208415 6.105471 2.083690 4.729742 2.308517 3.919599 3.628851 4.765305 2.563921 5.661000 6.702542 1.096695 3.772661 7.183297 3.423622 6.088373 6.168783 6.086226 7.607424 0.000000 8.011921 7.547777 2.127774 5.881741 6.758939 2.090274 5.929128 3.718412 4.408514 5.075439 5.579072 3.303405 7.321057 7.001557 1.108843 5.574283 8.039477 2.693427 7.610985 7.866517 6.159436 7.855189 1.821945 0.000000 3.185452 8.754710 6.167788 2.103548 6.813039 6.006313 4.467372 3.804151 6.018617 3.366875 5.649821 5.175309 2.571278 8.114907 5.772935 1.104655 6.957563 7.449983 3.593198 2.314643 8.125300 8.846332 4.775653 6.572711 0.000000 4.252859 8.110304 4.827284 2.126062 6.223521 4.499224 4.037931 2.578271 4.933485 2.724337 4.916961 3.882255 3.355840 7.364399 4.184030 1.101633 6.719642 5.957464 4.100090 3.430321 7.154065 8.128562 3.147943 4.881752 1.798088 0.000000 3.406787 7.905744 4.564658 2.149218 6.331277 4.802772 4.117040 2.838165 5.136672 2.854632 5.051208 4.138880 3.154796 7.462256 4.450584 1.106013 6.754675 6.234348 4.063725 3.504426 7.357323 8.350069 3.560175 5.371782 1.805704 1.778005 0.000000 4.855498 4.261255 8.108511 4.499122 2.126241 6.221094 2.579995 4.931559 4.036815 3.881985 2.724536 4.914928 4.189899 3.352073 7.362083 5.956412 1.101808 6.717679 3.152554 4.875065 4.092797 3.418929 7.152232 8.126028 6.447650 6.292079 6.515860 0.000000 4.576912 3.430492 7.908678 4.798600 2.149032 6.332988 2.834321 5.137161 4.118147 4.136882 2.853866 5.052326 4.440489 3.163186 7.464612 6.231686 1.105894 6.755180 3.536608 5.351807 4.072355 3.505472 7.360523 8.351962 6.783125 6.760397 6.518359 1.778184 0.000000 6.186798 3.192304 8.755299 6.004855 2.103372 6.812280 3.803650 6.017805 4.467146 5.174536 3.366581 5.649123 5.772131 2.570166 8.114442 7.448698 1.104547 6.956618 4.769213 6.561633 3.590492 2.307817 8.125336 8.845191 8.039545 7.782780 7.856463 1.798322 1.805430 0.000000 7.890009 4.568255 3.426382 6.328796 4.799878 2.148875 5.134207 4.115738 2.834576 5.048932 4.135961 2.852852 7.455504 4.447538 3.161216 6.752076 6.233180 1.105891 7.348343 8.347419 3.553788 5.366383 4.070795 3.503976 7.853984 6.512946 6.516073 6.760500 6.520282 6.785264 0.000000 8.743789 6.170725 3.193149 6.814303 6.003682 2.103990 6.017944 4.468274 3.802813 5.650148 5.173836 3.366979 8.114357 5.769531 2.571156 6.960614 7.447583 1.104568 8.123966 8.851301 4.770093 6.565491 3.591492 2.308634 8.042499 6.450023 6.788190 7.780183 7.857084 8.037840 1.805692 0.000000 8.103309 4.829312 4.260378 6.224100 4.495641 2.126091 4.931865 4.037987 2.577370 4.916513 3.880144 2.724272 7.364610 4.180212 3.352763 6.722533 5.952843 1.101775 7.153848 8.132753 3.143239 4.873826 4.094156 3.420729 7.785531 6.295976 6.764137 6.288217 6.513066 6.443312 1.778120 1.798070 0.000000 0.991378 7.958714 7.103359 2.725140 6.349657 6.932744 4.262687 4.695472 6.254863 3.774527 5.512933 5.840984 2.032658 7.674727 7.038440 3.002416 6.110326 8.196506 2.879424 2.377589 7.997763 8.414110 6.299910 8.055070 2.787328 4.096795 3.020436 5.803321 5.521299 7.144122 8.246279 8.998980 8.538794 0.000000 7.123117 0.991422 7.958154 6.940305 2.724634 6.342573 4.700254 6.257422 4.256351 5.846216 3.773854 5.509754 7.043498 2.032958 7.670623 8.204710 3.015959 6.094326 6.294666 8.054801 2.879290 2.379405 7.997979 8.405648 9.007604 8.543831 8.258111 4.109267 3.044320 2.798080 5.508171 7.126699 5.778740 7.943656 0.000000 7.928356 7.121807 0.991403 6.335328 6.936634 2.722691 6.250389 4.251852 4.696053 5.503065 5.840987 3.770021 7.656288 7.046728 2.032732 6.089328 8.201755 3.011848 7.980340 8.399276 6.305180 8.061130 2.879182 2.380129 7.122315 5.776462 5.502604 8.538908 8.257257 9.004711 3.036684 2.797520 4.105514 7.914455 7.936120 0.000000 C9H18N6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.1346999999999 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:36OOONNNN2N2N2C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s7s8;s5s7s9;s6s8s9;s1s4;s2s5;s3s6;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3642021 0.3632088 0.1967218 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9315 LenP2D= 29795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.26D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -906.448371348459 -906.454959129861 -0.006587781402 -906.759816150691 -0.304857020830 -906.776720405748 -0.016904255056 -906.790486866829 -0.013766461081 -906.792429389954 -0.001942523126 -906.792493987732 -0.000064597778 -906.792501061407 -0.000007073676 -906.792424526975 0.000076534432 -906.792424922743 -0.000000395768 -906.792424879425 0.000000043318 -906.792424997200 -0.000000117775 -906.792425007754 -0.000000010555 -906.792425007904 -0.000000000150 -906.792425007987 -0.000000000082 -906.792425007958 0.000000000029 -906.792425008 16 9.027688905563e+02 -4.947833149081e+03 1.724621361994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 4160749568 MDV= 3885952829 LenX= 3885952829 LenY= 3885905732 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754423. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.15D+02 7.71D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.17D+02 1.92D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.07D-01 5.08D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.62D-04 1.06D-03. 68 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.16D-08 1.30D-05. 6 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.65D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 3.91D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.490 0.028 199.293 0.066 0.098 101.028 331.971 0.099 331.690 0.258 0.235 166.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1743.300S 2017-06-20T02:39:26.000+02:00 -18.75812 -18.75802 -18.75795 -14.02798 -14.02796 -14.02785 -13.98184 -13.98183 -13.98182 -9.99770 -9.99768 -9.99766 -9.97150 -9.97144 -9.97134 -9.92563 -9.92554 -9.92548 -0.94824 -0.93297 -0.93288 -0.92444 -0.87729 -0.87725 -0.83368 -0.79181 -0.79179 -0.66187 -0.66183 -0.65577 -0.63338 -0.63332 -0.61044 -0.53501 -0.53491 -0.50756 -0.49857 -0.47047 -0.47040 -0.44551 -0.43530 -0.43519 -0.41786 -0.41782 -0.41368 -0.39694 -0.38690 -0.38681 -0.37330 -0.36453 -0.36242 -0.36233 -0.35394 -0.35375 -0.35108 -0.30540 -0.30422 -0.30415 -0.28472 -0.28470 -0.28253 -0.22968 -0.22953 -0.22926 -0.20180 -0.20175 -0.19832 -0.19334 -0.19328 -0.03335 -0.03333 0.03519 0.04080 0.04095 0.08520 0.08857 0.08870 0.08990 0.10430 0.10442 0.10489 0.11300 0.11316 0.12305 0.13370 0.14101 0.14136 0.14227 0.14764 0.14784 0.16171 0.17229 0.17250 0.18921 0.18944 0.19754 0.21204 0.21488 0.21526 0.22371 0.22384 0.22474 0.23289 0.24894 0.24906 0.26605 0.27292 0.27302 0.29385 0.29551 0.29592 0.30719 0.31354 0.31383 0.32365 0.32581 0.32608 0.33291 0.33298 0.35107 0.36216 0.37437 0.37458 0.37631 0.38520 0.38550 0.42519 0.42529 0.43359 0.43395 0.46276 0.46290 0.46433 0.51121 0.56236 0.57721 0.59796 0.60929 0.60990 0.63404 0.63440 0.64389 0.66436 0.66462 0.66726 0.70437 0.70455 0.72683 0.74737 0.74917 0.74937 0.77461 0.79071 0.79104 0.80140 0.80186 0.84155 0.84499 0.84533 0.87273 0.88028 0.88053 0.90378 0.90421 0.90733 0.95863 0.95901 0.97304 0.98827 0.98861 1.02731 1.06302 1.06352 1.07105 1.08600 1.08920 1.09051 1.09141 1.11068 1.11097 1.12745 1.13563 1.13613 1.22057 1.22137 1.23612 1.27105 1.29585 1.29649 1.36408 1.42305 1.42333 1.50006 1.53390 1.53413 1.65648 1.68538 1.68639 22.39083 22.46729 22.46741 22.50868 22.51698 22.51723 22.56101 22.56115 22.56599 31.48935 31.51872 31.51877 31.53737 31.59632 31.59645 41.47667 41.48183 41.48214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.422789 -0.422487 -0.422614 -0.119879 -0.120074 -0.120250 -0.147657 -0.146574 -0.146925 0.149752 0.149159 0.148866 -0.368615 -0.367450 -0.367198 -0.623233 -0.622442 -0.622505 0.277908 0.202872 0.277166 0.202409 0.276963 0.202491 0.202933 0.257936 0.251414 0.257479 0.251486 0.202788 0.251479 0.202886 0.257635 0.339224 0.338919 0.338928 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 N N N N C C C C C C C C C -0.083565 -0.083568 -0.083685 -0.119879 -0.120074 -0.120250 -0.147657 -0.146574 -0.146925 0.149752 0.149159 0.148866 0.112165 0.112125 0.112255 0.089050 0.089311 0.089494 0.00000 9.39027438e-03 -6.30190823e-03 -1.01165564e+00 1.99490177e+02 2.84998436e-02 1.99292593e+02 6.57937269e-02 9.83189332e-02 1.01027879e+02 -7.2845 -1.2281 -0.0011 -0.0010 -0.0009 5.5655 40.4230 43.2855 46.5560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3676 43.2699 46.5476 54.7736 64.1030 67.5599 92.9671 98.2018 103.8652 122.2384 131.8353 134.0133 167.0930 170.5520 215.3112 216.1684 225.1707 265.5625 292.6728 293.3069 296.5917 342.5904 343.8193 345.0543 427.8924 429.1899 469.5601 502.5364 503.7488 589.4853 589.8876 608.4775 672.6672 709.9532 710.3670 791.8097 832.9013 833.0274 897.9982 904.0586 905.6638 906.4293 939.0808 978.3671 978.6817 1013.2163 1038.4568 1039.0376 1109.9285 1113.2193 1113.8014 1122.6163 1134.3947 1134.9424 1220.5093 1220.9450 1243.8700 1264.1479 1278.6915 1284.6762 1284.8700 1321.8888 1322.4979 1323.4211 1398.3708 1399.9557 1401.0973 1412.4884 1413.0930 1428.9342 1440.3754 1440.6664 1445.3146 1448.5863 1449.2452 1453.5962 1454.7945 1455.7383 1488.2914 1493.2367 1493.5082 1510.4740 1510.9112 1571.0194 2979.4356 2979.7171 2979.9046 2984.1179 2984.1987 2985.2735 3067.4722 3068.1498 3068.2734 3098.8949 3099.1197 3099.8525 3144.7785 3145.3740 3145.4061 3552.3806 3552.9864 3553.0671 4.9183 4.9207 5.9074 2.9250 3.5410 3.6904 1.6238 1.6578 1.3596 1.5144 4.2103 3.7327 1.9841 1.9467 7.1780 6.8141 5.5625 1.9354 1.2616 1.2610 1.8462 2.7252 2.6878 1.8950 3.1620 3.1823 4.0200 3.8106 3.7790 5.5369 5.5551 4.1518 5.7197 10.9766 10.9776 11.9526 4.9474 4.9436 5.7275 5.5128 6.3240 6.3986 3.2492 1.6963 1.7011 1.6505 1.8923 1.8975 1.4872 1.3467 1.3477 1.4128 1.8236 1.8265 2.1599 2.1473 2.1752 6.5401 2.9896 3.1082 3.1012 1.2656 1.2699 1.1828 1.1863 1.2029 1.1556 1.6855 1.7289 1.2094 1.4314 1.4202 1.0857 1.1478 1.1659 1.0869 1.3593 1.3209 1.1016 1.4925 1.4719 2.0624 2.1468 4.4617 1.0452 1.0489 1.0473 1.0566 1.0575 1.0570 1.0999 1.0999 1.0998 1.1006 1.1007 1.1003 1.0953 1.0954 1.0953 1.0664 1.0663 1.0663 0.0047 0.0054 0.0075 0.0052 0.0086 0.0099 0.0083 0.0094 0.0086 0.0133 0.0431 0.0395 0.0326 0.0334 0.1961 0.1876 0.1662 0.0804 0.0637 0.0639 0.0957 0.1885 0.1872 0.1329 0.3411 0.3454 0.5222 0.5670 0.5650 1.1336 1.1389 0.9057 1.5248 3.2597 3.2638 4.4152 2.0221 2.0212 2.7212 2.6547 3.0561 3.0975 1.6882 0.9566 0.9600 0.9983 1.2023 1.2070 1.0795 0.9833 0.9850 1.0491 1.3826 1.3861 1.8957 1.8860 1.9829 6.1579 2.8800 3.0223 3.0164 1.3030 1.3086 1.2205 1.3667 1.3890 1.3366 1.9813 2.0340 1.4549 1.7497 1.7367 1.3363 1.4191 1.4428 1.3531 1.6950 1.6493 1.4376 1.9608 1.9343 2.7723 2.8875 6.4880 5.4666 5.4872 5.4793 5.5438 5.5487 5.5500 6.0975 6.1001 6.1002 6.2273 6.2286 6.2296 6.3820 6.3849 6.3849 7.9286 7.9310 7.9312 0.2225 0.4059 0.5720 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