Gaussian 09 GINC-KIMIK2024 CBGUSER 000284767 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.1418 0 1 AuxInfo=1/0/N:10,9,13,14,11,12,7,6,8,5,4,3,1,2/E:(5,6)/CRV:1.3,2.3/rA:34NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1s3;s4;s5s9;s2;s2s11;s1;s2s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s11;s11;s12;s12;s14;s14;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-482.inp" -scrdir="/scratch/" chk=000284767.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000284767 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R36 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 8 13 26 11 12 14 4 6 8 15 7 9 16 6 7 10 17 18 19 20 21 22 23 10 24 25 12 27 28 29 30 14 33 34 31 32 1.4967 1.4952 1.0265 1.4951 1.4957 1.4865 1.5716 1.5629 1.535 1.1119 1.5662 1.5314 1.0921 1.5632 1.5661 1.532 1.0914 1.098 1.0985 1.0954 1.0936 1.1136 1.1121 1.3461 1.0705 1.069 1.5133 1.0938 1.09 1.0903 1.0933 1.5423 1.1123 1.112 1.1132 1.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 13 11 12 4 4 4 6 6 8 3 3 3 7 7 9 6 6 6 7 7 10 3 3 3 5 5 18 4 4 4 5 5 20 1 1 1 3 3 22 4 4 10 5 5 9 2 2 12 12 27 2 2 11 11 29 1 1 1 14 14 33 2 2 2 13 13 31 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 26 26 14 14 6 8 15 8 15 15 7 9 16 9 16 16 7 10 17 10 17 17 5 18 19 18 19 19 5 20 21 20 21 21 3 22 23 22 23 23 10 24 24 9 25 25 27 28 27 28 28 29 30 29 30 30 14 33 34 33 34 34 13 31 32 31 32 32 111.4447 109.5313 109.4701 116.996 117.4219 102.721 113.906 108.4967 112.6977 109.4714 109.2964 100.0162 107.3703 114.2238 99.7772 117.5037 115.8611 101.0514 105.8883 114.8755 99.8832 116.7482 116.2295 103.3587 111.3634 112.7468 111.1381 111.2639 107.0465 92.9592 113.5196 114.4787 113.5561 114.2905 107.7156 109.8271 107.7177 113.0055 110.179 109.5435 106.4899 107.7553 122.0145 130.2206 107.3981 122.456 130.1371 114.862 121.4249 120.3289 120.2824 111.411 121.2528 114.9901 120.2318 120.3149 111.4915 108.0948 108.7296 113.7669 109.7226 109.9877 106.4901 108.1912 106.6917 114.9664 110.6454 109.7425 106.5511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 13 13 26 26 26 8 8 8 26 26 26 14 14 14 14 11 11 11 12 12 12 6 6 6 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 6 6 6 15 15 15 3 3 3 9 9 9 16 16 16 3 3 7 7 16 16 7 7 7 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 7 7 17 17 4 4 24 24 27 27 28 28 1 1 1 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 13 13 13 13 13 13 11 11 12 12 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 3 22 23 3 22 23 14 33 34 14 33 34 27 28 29 30 13 31 32 13 31 32 7 9 16 7 9 16 7 9 16 5 18 19 5 18 19 5 18 19 1 22 23 1 22 23 1 22 23 5 20 21 5 20 21 5 20 21 10 24 10 24 10 24 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 9 25 9 25 9 25 5 25 5 25 29 30 29 30 2 31 32 2 31 32 2 31 32 173.71 -66.2807 51.0661 52.4241 172.4335 -70.2197 174.8228 55.7668 -62.7101 -63.8557 177.0883 58.6114 140.1701 1.1775 -1.861 -140.946 154.5025 -86.4198 31.4632 85.1525 -155.7699 -37.8868 38.9626 -64.6841 165.3823 161.1551 57.5084 -72.4253 -76.8772 179.4761 49.5424 -2.6172 -122.0158 117.6313 -125.6235 114.978 -5.375 112.5193 -6.8793 -127.2322 66.3004 -52.2002 -169.0307 -177.1809 64.3184 -52.5121 -55.2248 -173.7255 69.444 -58.7149 -176.0334 59.718 51.0444 -66.2741 169.4773 177.1118 59.7933 -64.4553 69.7239 -109.2555 -34.0934 146.9272 -161.2715 19.7491 -34.6823 84.8713 -155.9381 69.0522 -171.3942 -52.2036 -161.2684 -41.7148 77.4759 57.2731 174.5609 -61.3168 -51.2185 66.0692 -169.8085 -177.3893 -60.1016 64.0207 -70.2393 108.7788 34.3504 -146.6314 160.8725 -20.1093 -0.147 -179.0633 178.7196 -0.1967 -146.4474 -0.1492 -0.2056 146.0926 179.4047 62.86 -54.4403 -62.1709 -178.7156 63.9842 54.6538 -61.8909 -179.1911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 7750 NPrTT= 38580 LenC2= 6957 LenP2D= 23004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.77D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00309 0.00411 0.00416 0.00431 0.00567 0.01018 0.01436 0.01600 0.01689 0.01747 0.02370 0.02431 0.03067 0.03438 0.03605 0.03795 0.04089 0.04159 0.04184 0.04247 0.04277 0.04414 0.04497 0.04710 0.05040 0.05108 0.05343 0.05348 0.05434 0.05477 0.05533 0.05818 0.06639 0.06719 0.07429 0.07649 0.08529 0.08866 0.08989 0.09282 0.10262 0.11160 0.11518 0.11656 0.12078 0.12530 0.12554 0.12751 0.13283 0.13787 0.15707 0.15802 0.15962 0.17157 0.17948 0.21818 0.21966 0.22361 0.22535 0.22681 0.23566 0.23996 0.25326 0.25646 0.26587 0.27203 0.28424 0.28635 0.29479 0.29763 0.30604 0.32147 0.32304 0.32322 0.32374 0.32391 0.32406 0.32454 0.32737 0.33058 0.33863 0.33934 0.34241 0.34356 0.34407 0.34515 0.34592 0.34712 0.34793 0.35111 0.35562 0.37256 0.38307 0.43073 0.49607 RFO step: Lambda=-1.18879109D-06. 1 2 3 0.00165161 0.00000386 0.00000000 0.00000377 0.00000344 0.00000344 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.79954 2.79638 1.94963 2.84764 2.85331 2.81409 2.99992 2.97365 2.90600 2.09936 2.95144 2.89499 2.07644 2.98972 2.95192 2.89931 2.08046 2.08895 2.08835 2.08452 2.09116 2.09325 2.11810 2.58227 2.06604 2.06751 2.87714 2.06798 2.07796 2.07834 2.06792 2.90774 2.09351 2.11058 2.09484 2.11050 1.99790 1.93259 1.93636 2.02100 2.01625 1.79117 2.01134 1.87240 1.98372 1.90718 1.89245 1.73824 1.87134 1.98172 1.75192 2.06002 2.02486 1.75159 1.85023 1.99510 1.75023 2.04964 2.02941 1.79963 1.94753 1.95658 1.93262 1.94508 1.88284 1.63636 1.97043 1.97867 1.96914 1.97634 1.91995 1.94583 1.88883 1.96427 1.90431 1.89883 1.85902 1.87442 2.17782 2.22587 1.87234 2.17937 2.22593 2.01656 2.06249 2.10038 2.03914 2.00784 2.05861 2.01687 2.04073 2.10087 2.00964 1.92779 1.88478 1.98211 1.90749 1.89585 1.86379 1.91721 1.87226 1.97903 1.91657 1.89965 1.87816 3.14064 -1.04815 1.00140 0.93608 3.03047 -1.20316 3.05682 0.97182 -1.09160 -1.02376 -3.10876 1.11100 2.48222 0.00377 0.00163 -2.47493 2.72980 -1.47098 0.60013 1.54131 -2.65946 -0.58835 0.67192 -1.14500 2.87816 2.83741 1.02049 -1.23954 -1.33666 3.12961 0.86958 -0.03574 -2.11063 2.05839 -2.21943 1.98886 -0.12531 1.94747 -0.12742 -2.24159 1.05834 -1.02690 -3.04849 3.11887 1.03363 -0.98796 -1.03983 -3.12507 1.13653 -1.03501 -3.07224 1.01274 0.87865 -1.15859 2.92639 3.09628 1.05905 -1.13916 1.22543 -1.81481 -0.58170 2.66124 -2.82252 0.42043 -0.61310 1.47212 -2.71512 1.20130 -2.99667 -0.90072 -2.82307 -0.73785 1.35810 1.01469 3.05301 -1.03499 -0.87983 1.15848 -2.92951 -3.09552 -1.05721 1.13798 -1.22861 1.80709 0.58677 -2.66070 2.81589 -0.43159 -0.00327 -3.03529 3.03334 0.00132 -2.58533 0.00141 -0.00656 2.58018 3.09385 1.03878 -1.01308 -1.11812 3.10999 1.05813 0.90924 -1.14583 3.08549 -0.00024 -0.00014 -0.00010 0.00020 0.00001 0.00011 0.00000 -0.00010 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00006 -0.00005 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00007 0.00003 -0.00013 -0.00007 -0.00009 -0.00005 0.00003 -0.00004 -0.00004 0.00002 0.00005 0.00002 -0.00001 0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00003 -0.00013 0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00003 0.00003 -0.00006 -0.00007 0.00004 0.00005 0.00000 0.00001 -0.00002 0.00002 -0.00009 0.00007 0.00002 -0.00007 0.00004 -0.00005 0.00012 0.00003 0.00001 -0.00006 0.00012 -0.00013 0.00008 -0.00006 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00007 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00013 0.00013 -0.00001 0.00008 -0.00003 -0.00004 -0.00007 0.00007 0.00007 0.00004 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 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0.00002 -0.00003 0.00089 0.00022 -0.00007 0.00085 0.00018 -0.00112 -0.00078 -0.00046 0.00095 0.00051 0.00050 0.00020 -0.00063 -0.00003 -0.00014 0.00026 -0.00012 -0.00008 0.00006 0.00039 -0.00030 -0.00021 -0.00007 -0.00007 0.00006 -0.00012 0.00029 0.00009 -0.00034 -0.00040 -0.00045 -0.00037 0.00004 -0.00023 -0.00021 0.00000 0.00018 0.00015 -0.00004 0.00014 -0.00026 0.00085 0.00115 0.00059 -0.00008 -0.00193 0.00008 -0.00037 0.00035 -0.00050 0.00040 0.00011 -0.00005 0.00023 0.00002 -0.00019 -0.00034 0.00030 -0.00003 0.00029 -0.00018 -0.00016 -0.00038 0.00044 0.00012 0.00001 0.00034 -0.00004 -0.00016 -0.00026 -0.00023 0.00010 0.00059 0.00013 0.00055 -0.00095 -0.00012 0.00029 0.00056 -0.00029 -0.00011 -0.00036 0.00010 -0.00037 0.00039 0.00008 -0.00017 0.00025 -0.00020 0.00038 -0.00054 0.00088 -0.00036 0.00077 -0.00091 0.00038 -0.00004 -0.00026 -0.00027 0.00040 0.00028 0.00007 -0.00016 -0.00032 -0.00016 -0.00079 0.00030 0.00008 0.00065 -0.00010 -0.00075 -0.00100 -0.00092 -0.00322 -0.00346 -0.00339 -0.00449 -0.00466 -0.00470 -0.00172 -0.00190 -0.00193 0.00295 0.00336 0.00036 0.00107 0.00022 -0.00024 -0.00071 0.00141 0.00095 0.00047 0.00015 0.00032 -0.00029 -0.00063 -0.00046 -0.00107 -0.00047 -0.00030 -0.00091 -0.00004 -0.00008 0.00000 0.00064 0.00061 0.00069 0.00055 0.00052 0.00060 0.00260 0.00250 0.00315 0.00205 0.00196 0.00260 0.00231 0.00221 0.00286 0.00002 -0.00005 0.00069 0.00020 0.00013 0.00087 0.00022 0.00016 0.00089 -0.00026 -0.00146 -0.00019 -0.00139 0.00020 -0.00100 -0.00005 0.00002 -0.00044 -0.00015 -0.00008 -0.00054 0.00054 0.00061 0.00015 -0.00002 0.00001 -0.00072 -0.00027 -0.00024 -0.00098 -0.00049 -0.00046 -0.00120 0.00027 0.00178 0.00026 0.00177 -0.00006 0.00144 -0.00006 -0.00158 0.00113 -0.00039 0.00091 0.00099 0.00077 0.00085 -0.00039 0.00063 0.00032 -0.00002 0.00100 0.00069 -0.00045 0.00057 0.00026 2.79842 2.79560 1.94917 2.84859 2.85382 2.81459 3.00011 2.97302 2.90597 2.09922 2.95171 2.89487 2.07636 2.98979 2.95231 2.89901 2.08025 2.08888 2.08828 2.08458 2.09104 2.09354 2.11819 2.58193 2.06564 2.06706 2.87676 2.06802 2.07773 2.07813 2.06792 2.90792 2.09366 2.11054 2.09498 2.11025 1.99875 1.93374 1.93695 2.02091 2.01432 1.79125 2.01098 1.87276 1.98322 1.90758 1.89255 1.73819 1.87157 1.98174 1.75173 2.05968 2.02516 1.75156 1.85051 1.99492 1.75008 2.04926 2.02986 1.79975 1.94754 1.95693 1.93259 1.94492 1.88258 1.63613 1.97053 1.97925 1.96927 1.97689 1.91899 1.94571 1.88912 1.96483 1.90402 1.89872 1.85866 1.87451 2.17745 2.22626 1.87241 2.17921 2.22618 2.01636 2.06287 2.09984 2.04001 2.00748 2.05937 2.01596 2.04111 2.10083 2.00938 1.92752 1.88518 1.98239 1.90757 1.89569 1.86347 1.91705 1.87147 1.97933 1.91665 1.90030 1.87806 3.13989 -1.04915 1.00048 0.93286 3.02701 -1.20655 3.05233 0.96716 -1.09630 -1.02549 -3.11066 1.10907 2.48517 0.00713 0.00199 -2.47387 2.73002 -1.47121 0.59942 1.54272 -2.65852 -0.58788 0.67207 -1.14468 2.87787 2.83678 1.02003 -1.24060 -1.33713 3.12930 0.86867 -0.03578 -2.11071 2.05839 -2.21879 1.98947 -0.12462 1.94802 -0.12690 -2.24099 1.06094 -1.02439 -3.04534 3.12092 1.03559 -0.98536 -1.03752 -3.12285 1.13939 -1.03499 -3.07229 1.01343 0.87884 -1.15845 2.92727 3.09650 1.05921 -1.13826 1.22517 -1.81627 -0.58189 2.65985 -2.82231 0.41943 -0.61315 1.47214 -2.71556 1.20115 -2.99675 -0.90126 -2.82253 -0.73725 1.35824 1.01468 3.05302 -1.03571 -0.88011 1.15824 -2.93049 -3.09601 -1.05767 1.13679 -1.22834 1.80887 0.58704 -2.65894 2.81583 -0.43015 -0.00333 -3.03687 3.03447 0.00093 -2.58441 0.00240 -0.00579 2.58103 3.09346 1.03941 -1.01276 -1.11814 3.11099 1.05882 0.90879 -1.14526 3.08575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000045 0.009389 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.211311e-06 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 8 13 26 11 12 14 4 6 8 15 7 9 16 6 7 10 17 18 19 20 21 22 23 10 24 25 12 27 28 29 30 14 33 34 31 32 1.4815 1.4798 1.0317 1.5069 1.5099 1.4892 1.5875 1.5736 1.5378 1.1109 1.5618 1.532 1.0988 1.5821 1.5621 1.5343 1.1009 1.1054 1.1051 1.1031 1.1066 1.1077 1.1209 1.3665 1.0933 1.0941 1.5225 1.0943 1.0996 1.0998 1.0943 1.5387 1.1078 1.1169 1.1085 1.1168 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 13 11 12 4 4 4 6 6 8 3 3 3 7 7 9 6 6 6 7 7 10 3 3 3 5 5 18 4 4 4 5 5 20 1 1 1 3 3 22 4 4 10 5 5 9 2 2 12 12 27 2 2 11 11 29 1 1 1 14 14 33 2 2 2 13 13 31 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 26 26 14 14 6 8 15 8 15 15 7 9 16 9 16 16 7 10 17 10 17 17 5 18 19 18 19 19 5 20 21 20 21 21 3 22 23 22 23 23 10 24 24 9 25 25 27 28 27 28 28 29 30 29 30 30 14 33 34 33 34 34 13 31 32 31 32 32 114.4714 110.7291 110.9452 115.7946 115.5226 102.6263 115.2415 107.2809 113.6587 109.2734 108.4293 99.5938 107.2196 113.5441 100.3774 118.0303 116.0158 100.3584 106.0102 114.3109 100.2809 117.4357 116.2767 103.1111 111.585 112.104 110.7312 111.445 107.8786 93.7566 112.8973 113.3692 112.8232 113.2361 110.0048 111.488 108.2221 112.5444 109.1092 108.7948 106.5141 107.3962 124.7798 127.5329 107.2769 124.8689 127.5365 115.5406 118.172 120.3429 116.8339 115.0408 117.9494 115.558 116.925 120.3712 115.1439 110.4541 107.99 113.5664 109.2913 108.6239 106.7873 109.8481 107.2725 113.3902 109.8112 108.842 107.6109 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 13 13 26 26 26 8 8 8 26 26 26 14 14 14 14 11 11 11 12 12 12 6 6 6 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 6 6 6 15 15 15 3 3 3 9 9 9 16 16 16 3 3 7 7 16 16 7 7 7 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 7 7 17 17 4 4 24 24 27 27 28 28 1 1 1 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 8 8 8 8 8 8 13 13 13 13 13 13 11 11 12 12 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 3 22 23 3 22 23 14 33 34 14 33 34 27 28 29 30 13 31 32 13 31 32 7 9 16 7 9 16 7 9 16 5 18 19 5 18 19 5 18 19 1 22 23 1 22 23 1 22 23 5 20 21 5 20 21 5 20 21 10 24 10 24 10 24 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 9 25 9 25 9 25 5 25 5 25 29 30 29 30 2 31 32 2 31 32 2 31 179.9453 -60.0548 57.3763 53.6332 173.6331 -68.9358 175.1428 55.6812 -62.5441 -58.6573 -178.1189 63.6558 142.2207 0.216 0.0935 -141.8032 156.406 -84.2808 34.385 88.3107 -152.376 -33.7103 38.4984 -65.6034 164.9065 162.5715 58.4698 -71.0203 -76.5849 179.3133 49.8232 -2.0476 -120.93 117.9371 -127.1642 113.9533 -7.1795 111.582 -7.3005 -128.4334 60.6384 -58.8368 -174.6655 178.6979 59.2226 -56.6061 -59.5778 -179.0531 65.1182 -59.3015 -176.0264 58.0257 50.3428 -66.3821 167.67 177.4038 60.679 -65.2689 70.212 -103.981 -33.329 152.478 -161.7183 24.0887 -35.128 84.3463 -155.5647 68.8293 -171.6963 -51.6074 -161.7501 -42.2758 77.8132 58.1377 174.9245 -59.3003 -50.4108 66.3759 -167.8488 -177.3604 -60.5736 65.2016 -70.3943 103.5388 33.6197 -152.4471 161.3387 -24.7281 -0.1871 -173.9091 173.7975 0.0756 -148.1283 0.081 -0.3758 147.8335 177.2643 59.5176 -58.0454 -64.0638 178.1895 60.6264 52.0955 -65.6512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:10,9,13,14,11,12,7,6,8,5,4,3,1,2/E:(5,6)/CRV:1.3,2.3/rA:34NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1s3;s4;s5s9;s2;s2s11;s1;s2s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s11;s11;s12;s12;s14;s14;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.759369 0.000000 2.480899 6.215891 0.000000 3.098453 6.715225 1.571624 0.000000 4.769068 8.423372 2.452567 2.271254 0.000000 3.888022 7.496143 1.562910 2.448360 1.563160 0.000000 4.525917 8.225584 2.403963 1.566152 1.566053 2.415470 0.000000 1.496741 4.923339 1.534964 2.604092 3.627572 2.578800 3.811259 0.000000 3.681440 6.958915 2.500475 1.531429 2.322192 2.861100 2.369115 2.988132 0.000000 4.622371 7.986332 2.893827 2.326951 1.532045 2.470195 2.371350 3.568183 1.346141 0.000000 4.960220 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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 0 172.1418 AuxInfo=1/0/N:10,9,13,14,11,12,7,6,8,5,4,3,1,2/E:(5,6)/CRV:1.3,2.3/rA:34NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1s3;s4;s5s9;s2;s2s11;s1;s2s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s11;s11;s12;s12;s14;s14;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784826 0.000000 2.495696 6.264258 0.000000 3.102309 6.699437 1.587487 0.000000 4.783686 8.445160 2.471572 2.280163 0.000000 3.912136 7.567925 1.573589 2.467468 1.582094 0.000000 4.529771 8.219793 2.405388 1.561836 1.562090 2.414928 0.000000 1.481452 4.966883 1.537787 2.639497 3.671609 2.604435 3.829042 0.000000 3.651997 6.883443 2.511357 1.531961 2.338049 2.886346 2.376600 3.036403 0.000000 4.615275 7.953006 2.910525 2.337931 1.534250 2.489156 2.376872 3.625074 1.366478 0.000000 4.988334 1.506906 7.467771 7.679043 9.571845 8.834523 9.222432 6.265395 7.810574 8.977414 0.000000 4.605227 1.509906 6.979962 7.227641 8.912029 8.194936 8.782099 5.651050 7.106471 8.173873 1.522515 0.000000 1.479782 2.478141 3.844408 4.480050 6.038251 5.093540 5.942434 2.490114 4.735453 5.680495 3.827404 3.304857 0.000000 2.479675 1.489154 4.969338 5.314741 7.181588 6.375715 6.825283 3.833222 5.652961 6.779133 2.537969 2.536728 1.538712 0.000000 2.729950 6.422593 1.110931 2.191358 3.154171 2.205536 2.735256 2.163125 3.463009 3.885161 7.621043 7.333979 4.117895 5.085043 0.000000 2.959165 6.304878 2.262975 1.098805 3.338526 3.460947 2.293399 3.038444 2.242979 3.314974 7.144759 6.875041 4.325752 4.856799 2.512753 0.000000 5.843260 9.506687 3.463958 3.337986 1.100932 2.269186 2.288436 4.661762 3.318192 2.249784 10.655932 9.966783 7.078906 8.260858 4.019469 4.356827 0.000000 4.549732 8.199414 2.231140 3.241807 2.227809 1.105423 2.863353 3.310954 3.912814 3.464755 9.509453 8.960979 5.743163 7.006009 2.350756 4.124849 2.535556 0.000000 4.101574 7.487945 2.237445 3.223842 2.236678 1.105107 3.381798 2.639042 3.219953 2.674583 8.809048 8.015007 5.032567 6.448877 3.005693 4.222975 2.753081 1.786979 0.000000 5.326661 8.880263 3.426944 2.235344 2.234651 3.432360 1.103081 4.758201 2.686183 2.684632 9.766441 9.341185 6.712999 7.473413 3.763879 2.700936 2.692285 3.888997 4.315517 0.000000 4.805679 8.537515 2.632455 2.243875 2.242457 2.655727 1.106594 4.160587 3.387770 3.387975 9.575661 9.261304 6.268833 7.114641 2.507655 2.735735 2.726699 2.678810 3.745872 1.810114 0.000000 2.109027 5.099018 2.169581 2.871368 3.646842 2.835391 4.072002 1.107702 2.665298 3.185409 6.341815 5.494416 2.732008 4.111600 3.079300 3.399363 4.613107 3.752895 2.567547 4.881881 4.644876 0.000000 2.173538 5.172727 2.175255 3.585646 4.191417 2.814708 4.546876 1.120850 4.007446 4.348317 6.592311 5.968914 2.784551 4.229966 2.521633 4.045397 5.043196 3.254532 2.618823 5.562983 4.717221 1.785817 0.000000 3.669777 6.403713 3.264528 2.335170 3.408013 3.835851 3.398844 3.353281 1.093304 2.209725 7.201358 6.429584 4.501303 5.271316 4.207921 2.668182 4.350127 4.896718 4.000956 3.568327 4.390904 2.780212 4.382625 0.000000 5.403239 8.505477 3.864311 3.408454 2.338854 3.239942 3.400152 4.357475 2.210435 1.094080 9.515456 8.575927 6.300736 7.445555 4.882179 4.346551 2.679141 4.177305 3.107432 3.567221 4.392041 3.706300 4.982852 2.699123 0.000000 1.031701 4.053985 2.673742 3.343079 5.095726 4.166044 4.625668 2.083524 4.246413 5.188082 5.210726 5.108967 2.084627 2.693736 2.468670 3.032380 6.123185 4.594872 4.535683 5.448584 4.673043 2.977463 2.542925 4.405049 6.078775 0.000000 5.891400 2.211402 8.386433 8.685904 10.557402 9.743081 10.217324 7.152250 8.862031 10.007194 1.094329 2.280127 4.674217 3.430016 8.476857 8.150889 11.635076 10.366073 9.693012 10.793035 10.520535 7.271402 7.369527 8.275443 10.542979 6.033004 0.000000 5.057529 2.246001 7.468102 7.474430 9.505334 8.907394 9.002376 6.425930 7.647707 8.897667 1.099611 2.244696 4.145288 2.699728 7.593772 6.815943 10.603647 9.602353 8.996656 9.448799 9.359757 6.531533 6.905327 7.008789 9.485108 5.217155 1.850771 0.000000 4.410286 2.246338 6.636602 6.683811 8.372680 7.826030 8.237119 5.396938 6.408241 7.504386 2.245914 1.099813 3.314183 2.692867 7.105150 6.335770 9.425723 8.680741 7.666209 8.704173 8.815792 5.101451 5.887999 5.629165 7.861448 5.042151 3.169959 2.516916 0.000000 5.324801 2.214266 7.625635 7.988486 9.507220 8.723901 9.523213 6.205113 7.771282 8.737188 2.280412 1.094297 3.925083 3.427710 8.026790 7.739396 10.527138 9.483969 8.418682 10.121631 10.022039 5.962078 6.385644 7.093234 9.044222 5.879878 2.628617 3.168361 1.851974 0.000000 2.730457 2.103979 5.097277 5.503718 7.438463 6.572479 6.927822 4.147393 6.114286 7.239754 2.965780 3.410022 2.180071 1.108540 4.969051 4.942376 8.505014 7.062538 6.776308 7.602358 7.052395 4.675210 4.463023 5.875466 8.012740 2.505315 3.664019 3.003661 3.697304 4.278855 0.000000 2.707013 2.187551 5.031938 5.034021 7.046559 6.475635 6.572620 4.075871 5.267398 6.506021 2.700942 2.693692 2.173692 1.116829 5.237615 4.452525 8.145277 7.201494 6.627356 7.077219 6.960588 4.226643 4.720005 4.752217 7.168322 3.013806 3.738998 2.463438 2.446030 3.729546 1.795916 0.000000 2.104685 2.753863 4.121373 4.627799 6.009696 5.187071 6.103225 2.694166 4.514589 5.404513 3.988901 3.060252 1.107839 2.172848 4.649837 4.608043 7.029805 5.976424 4.955798 6.811309 6.598235 2.464335 3.060050 4.111907 5.859771 2.977818 4.883993 4.358211 2.853330 3.541975 3.092139 2.501674 0.000000 2.181446 2.650548 4.250669 5.186633 6.507119 5.347435 6.538748 2.836337 5.514976 6.300608 4.144903 3.660355 1.116869 2.170871 4.404703 5.140080 7.484740 5.851979 5.179000 7.410096 6.755525 3.187890 2.670522 5.398108 6.889661 2.523601 4.793346 4.673993 3.943398 4.054292 2.540783 3.092111 1.785896 0.000000 2.0161418 0.2306161 0.2253849 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= 176 176 176 176 176 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 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= 7750 NPrTT= 38580 LenC2= 6953 LenP2D= 22989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.85D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -577.609131754419 -577.683280161232 -0.074148406813 -577.854994399548 -0.171714238316 -577.855030377897 -0.000035978349 -577.859228528096 -0.004198150199 -577.859615382002 -0.000386853905 -577.859637805330 -0.000022423328 -577.859639862761 -0.000002057431 -577.859657233824 -0.000017371063 -577.859657480366 -0.000000246541 -577.859657457478 0.000000022888 -577.859657497595 -0.000000040117 -577.859657499074 -0.000000001480 -577.859657499255 -0.000000000180 -577.859657499271 -0.000000000017 -577.859657499 15 5.751320555420e+02 -3.096998153734e+03 1.066726989364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13366454e-01 2.31170766e-03 9.77680463e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001144913 0.000197024 -0.019525757 -0.003380135 -0.003874985 0.004977784 0.002881717 0.000195013 -0.005072493 -0.007790150 0.000458506 0.002789675 -0.000124159 0.003675116 0.006469639 -0.001942350 -0.003756386 0.000037694 0.003651266 0.001296147 -0.005096713 0.003528555 0.004951747 0.008611231 0.006644478 -0.005225596 0.015255603 -0.013602059 -0.009600268 0.002705050 0.012234413 -0.004117346 0.000632135 0.003876400 0.002157913 -0.009362857 -0.003495897 0.006812878 0.011630621 0.002511670 -0.006428258 -0.004962148 0.000956846 0.001033734 -0.000759152 0.003198470 0.000762146 0.003094799 -0.005740309 -0.000905033 -0.002645350 -0.002374008 -0.004372798 0.001363983 0.002036699 0.000781054 -0.003854804 -0.001582952 0.006118445 -0.000172792 0.000536380 -0.009518875 0.002358428 -0.001464293 -0.003309317 0.002496428 0.001464862 -0.004289709 -0.001257455 0.009939182 0.012526856 -0.005013044 -0.002571432 0.010353242 -0.014634467 -0.000371999 -0.003754558 0.004464990 0.001825807 -0.000571113 -0.002853553 -0.007589259 0.004904216 0.003523827 -0.005591057 0.004105051 0.006401015 0.002746181 -0.002037241 -0.000709971 -0.001343696 0.000873869 -0.002920068 -0.000168770 0.003522141 -0.002039225 -0.000766589 -0.000966549 0.003592003 0.000721275 -0.001997068 0.000474948 0.019525757 0.005491521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.865148514299 -577.865232133098 -0.000083618799 -577.865229862746 0.000002270352 -577.865233671942 -0.000003809196 -577.865338111536 -0.000104439594 -577.865338214580 -0.000000103045 -577.865338264467 -0.000000049886 -577.865338353107 -0.000000088641 -577.865338363799 -0.000000010691 -577.865338364091 -0.000000000292 -577.865338364123 -0.000000000033 -577.865338364125 -0.000000000002 -577.865338364 12 5.748316266749e+02 -3.091352856248e+03 1.064063698652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -13.996957 -13.973855 -9.920881 -9.920497 -9.917021 -9.910788 -9.908846 -9.899657 -9.897737 -9.893819 -9.888442 -9.888066 -9.886663 -9.885151 -0.875471 -0.816329 -0.791135 -0.695455 -0.667649 -0.641731 -0.625447 -0.587489 -0.556799 -0.548607 -0.522630 -0.505632 -0.492454 -0.453528 -0.449223 -0.443186 -0.434044 -0.420857 -0.399790 -0.396688 -0.381992 -0.372488 -0.350297 -0.338680 -0.330585 -0.328134 -0.316041 -0.308499 -0.298786 -0.295255 -0.291136 -0.286795 -0.279014 -0.273853 -0.265911 -0.253881 -0.198756 -0.182625 -0.162226 -0.015970 0.061565 0.063681 0.079069 0.091810 0.096513 0.100598 0.105995 0.114656 0.116809 0.124263 0.132301 0.136150 0.141850 0.148731 0.151975 0.154636 0.158153 0.167892 0.171086 0.173841 0.179454 0.185897 0.193457 0.197275 0.206919 0.211516 0.219447 0.222762 0.228386 0.232950 0.242326 0.246215 0.252001 0.262080 0.269899 0.276617 0.290029 0.293342 0.304738 0.309295 0.315820 0.321166 0.330046 0.338488 0.340188 0.351786 0.356170 0.370042 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2.984042 2.933931 2.955879 2.692774 2.778879 3.009340 2.812204 2.614219 2.664424 2.791253 2.550334 2.739477 2.686698 2.699294 2.710725 2.801581 2.677956 2.667748 2.807349 2.992084 2.941221 3.143637 3.516689 3.123586 3.531653 57.405192 57.408025 57.407463 57.413354 57.414551 57.379518 57.416235 57.387947 57.398041 57.369536 57.382324 57.380636 80.072889 80.072576 5.748316266749D+02 PT945.400S 2018-03-29T11:57:13.000+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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.285841 -0.092053 -0.124089 -0.211295 -0.208034 -0.519473 -0.534079 -0.444603 -0.254774 -0.248488 -0.420364 -0.420895 -0.370842 -0.411080 0.222091 0.256720 0.239477 0.227496 0.224566 0.249127 0.215537 0.231845 0.199985 0.259810 0.250528 0.233776 0.232953 0.217550 0.221603 0.233245 0.212044 0.198515 0.208718 0.210326 0.00000 -9.91079 -9.90885 -9.89966 -9.89774 -9.89382 -9.88844 -9.88807 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176 177 178 179 180 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 -13.99696 -13.97386 -9.92088 -9.92050 -9.91702 -9.91079 -9.90885 -9.89966 -9.89774 -9.89382 -9.88844 -9.88807 -9.88666 -9.88515 -0.87547 -0.81633 -0.79114 -0.69546 -0.66765 -0.64173 -0.62545 -0.58749 -0.55680 -0.54861 -0.52263 -0.50563 -0.49245 -0.45353 -0.44922 -0.44319 -0.43404 -0.42086 -0.39979 -0.39669 -0.38199 -0.37249 -0.35030 -0.33868 -0.33058 -0.32813 -0.31604 -0.30850 -0.29879 -0.29526 -0.29114 -0.28679 -0.27901 -0.27385 -0.26591 -0.25388 -0.19876 -0.18262 -0.16223 -0.01597 0.06156 0.06368 0.07907 0.09181 0.09651 0.10060 0.10599 0.11466 0.11681 0.12426 0.13230 0.13615 0.14185 0.14873 0.15198 0.15464 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0.05333 -0.01453 -0.03322 0.00066 0.03246 0.00779 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.15937 0.83098 0.83343 0.77107 0.89999 1.17183 0.96711 0.09255 0.37308 0.19133 1.15984 0.83032 0.87553 0.82686 0.89859 1.03059 0.96622 0.07184 0.24014 0.19678 1.17440 0.81405 0.72420 0.58019 0.85826 0.86650 0.86554 0.01947 0.11245 0.09656 1.17438 0.81410 0.72769 0.59791 0.86770 0.84509 0.88906 0.08044 0.01358 0.19737 1.17439 0.81414 0.72820 0.59547 0.90542 0.84731 0.84596 0.21729 0.03436 0.03916 1.17435 0.81418 0.72287 0.65458 0.85437 0.88014 0.90211 0.12217 0.18366 0.20056 1.17438 0.81412 0.72846 0.64648 0.84745 0.92334 0.86241 0.10532 0.31755 0.10787 1.17435 0.81417 0.73008 0.65950 0.82398 0.93575 0.86529 0.04971 0.25654 0.13249 1.17448 0.81409 0.75448 0.52650 0.88558 0.84144 0.84381 0.12191 0.16651 0.10666 1.17449 0.81411 0.75427 0.51744 0.86974 0.82728 0.87355 0.08482 0.12710 0.19149 1.17430 0.81435 0.74870 0.59463 0.88513 0.86587 0.89150 0.16103 0.14885 0.12897 1.17430 0.81434 0.74945 0.59403 0.91340 0.83161 0.89681 0.18686 0.11797 0.13913 1.17433 0.81425 0.73339 0.61415 0.80618 0.94107 0.88244 0.02868 0.24727 0.11734 1.17438 0.81416 0.73730 0.63536 0.79867 0.94061 0.88074 0.05851 0.22566 0.14316 0.51826 0.26271 0.51839 0.23241 0.51894 0.24815 0.51606 0.25976 0.51525 0.26581 0.51456 0.23783 0.51629 0.27366 0.51495 0.25937 0.51338 0.29091 0.51422 0.24305 0.51414 0.24954 0.50739 0.25717 0.51507 0.24670 0.51250 0.27530 0.51212 0.27204 0.51520 0.24676 0.51492 0.27267 0.51065 0.30037 0.51585 0.27633 0.51157 0.28478 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.290745 -0.096697 -0.111616 -0.207337 -0.201690 -0.509007 -0.527389 -0.441854 -0.235464 -0.234275 -0.413339 -0.417900 -0.359109 -0.408549 0.219031 0.249192 0.232914 0.224181 0.218939 0.247612 0.210051 0.225684 0.195706 0.242731 0.236318 0.235433 0.238226 0.212196 0.215848 0.238042 0.212413 0.188978 0.207817 0.203655 0.00000 -5.26078601e-02 -2.27232895e-03 1.37284070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1337 -0.0058 0.3489 0.3737 -86.4234 -86.0904 -83.9427 8.4564 3.6815 -3.3616 -0.9379 -0.6049 1.5428 8.4564 3.6815 -3.3616 -10.4166 3.1286 -8.4593 -6.9102 20.9731 3.2782 -0.0324 3.4417 -1.4188 0.1611 -5634.0558 -536.8114 -395.4256 111.2243 63.3476 -7.3379 -13.6346 -6.9919 -7.6961 -1112.2142 -987.5789 -146.9186 -29.8643 7.6111 -8.4059 0 -577.8653384 3.563E-9 1.042E-4 -0.6973108,-0.449711,1.1470219,6.2870957,2.737127,-2.4992717 C01 [X(C12H20N2)] -0.0526079 -0.0022723 0.1372841 @ -0.000057337 -0.000187940 -0.000134471 0.000135309 -0.000501037 -0.000104233 -0.000140887 -0.000105608 0.000045996 0.000141893 0.000061820 -0.000082652 0.000008546 0.000062058 -0.000184235 0.000135428 0.000046319 0.000070170 0.000019218 -0.000045531 0.000012810 0.000211149 0.000036226 0.000174964 -0.000128978 0.000027587 -0.000151408 0.000143733 0.000027217 0.000050733 -0.000090078 0.000216608 -0.000013783 -0.000135512 0.000119159 0.000307671 -0.000162513 -0.000022908 0.000065803 -0.000228250 0.000316905 -0.000036240 0.000032011 0.000033031 -0.000010827 -0.000015515 -0.000014625 0.000019215 0.000030047 -0.000019612 0.000035289 -0.000000961 0.000004088 -0.000014896 -0.000030258 -0.000009031 -0.000002097 -0.000037009 -0.000011069 0.000068778 -0.000051313 0.000058083 0.000061763 -0.000029792 0.000055054 -0.000037817 -0.000029667 0.000001686 -0.000056104 -0.000023795 -0.000066268 0.000091854 -0.000043130 -0.000050611 0.000099837 -0.000013595 0.000092619 -0.000058703 0.000056296 0.000040496 -0.000034645 0.000124753 -0.000063441 0.000012208 0.000084711 0.000028590 -0.000096732 -0.000016601 -0.000044585 -0.000032087 0.000073029 -0.000026913 -0.000018645 0.000021213 -0.000061726 -0.000001752 0.000014316 -0.000012418 -0.000039488 0.000003540 0.000015776 -0.000006277 172.1418 AuxInfo=1/0/N:10,9,13,14,11,12,7,6,8,5,4,3,1,2/E:(5,6)/CRV:1.3,2.3/rA:34NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1s3;s4;s5s9;s2;s2s11;s1;s2s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s11;s11;s12;s12;s14;s14;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000284767 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:10,9,13,14,11,12,7,6,8,5,4,3,1,2/E:(5,6)/CRV:1.3,2.3/rA:34NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1s3;s4;s5s9;s2;s2s11;s1;s2s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s11;s11;s12;s12;s14;s14;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-966.inp" -scrdir="/scratch/" chk=000284767-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 000284767 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000513 0.000108 0.008859 0.002987 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.058099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.5921862583 180 416 180 53 53 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 0 172.1418 AuxInfo=1/0/N:10,9,13,14,11,12,7,6,8,5,4,3,1,2/E:(5,6)/CRV:1.3,2.3/rA:34NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1s3;s4;s5s9;s2;s2s11;s1;s2s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s11;s11;s12;s12;s14;s14;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784826 0.000000 2.495695 6.264257 0.000000 3.102308 6.699437 1.587487 0.000000 4.783685 8.445160 2.471572 2.280163 0.000000 3.912136 7.567925 1.573589 2.467468 1.582093 0.000000 4.529770 8.219792 2.405389 1.561836 1.562089 2.414928 0.000000 1.481452 4.966882 1.537787 2.639497 3.671609 2.604435 3.829042 0.000000 3.651997 6.883442 2.511357 1.531961 2.338050 2.886346 2.376600 3.036403 0.000000 4.615274 7.953005 2.910525 2.337931 1.534250 2.489156 2.376872 3.625074 1.366478 0.000000 4.988334 1.506906 7.467771 7.679044 9.571845 8.834524 9.222432 6.265395 7.810574 8.977414 0.000000 4.605227 1.509906 6.979961 7.227641 8.912028 8.194936 8.782098 5.651050 7.106470 8.173872 1.522515 0.000000 1.479782 2.478140 3.844408 4.480051 6.038251 5.093540 5.942435 2.490114 4.735453 5.680495 3.827404 3.304856 0.000000 2.479676 1.489153 4.969338 5.314742 7.181589 6.375715 6.825283 3.833222 5.652961 6.779133 2.537969 2.536727 1.538712 0.000000 2.729950 6.422593 1.110931 2.191357 3.154170 2.205537 2.735256 2.163126 3.463009 3.885160 7.621044 7.333979 4.117896 5.085043 0.000000 2.959165 6.304878 2.262975 1.098805 3.338526 3.460948 2.293399 3.038444 2.242979 3.314974 7.144759 6.875041 4.325752 4.856800 2.512752 0.000000 5.843259 9.506687 3.463959 3.337985 1.100932 2.269186 2.288435 4.661762 3.318192 2.249784 10.655933 9.966782 7.078906 8.260859 4.019469 4.356827 0.000000 4.549731 8.199413 2.231140 3.241806 2.227808 1.105422 2.863352 3.310954 3.912814 3.464755 9.509453 8.960978 5.743163 7.006009 2.350756 4.124848 2.535556 0.000000 4.101573 7.487945 2.237445 3.223841 2.236677 1.105107 3.381798 2.639042 3.219953 2.674583 8.809048 8.015006 5.032567 6.448878 3.005694 4.222974 2.753081 1.786980 0.000000 5.326661 8.880263 3.426945 2.235344 2.234652 3.432360 1.103081 4.758202 2.686183 2.684633 9.766442 9.341186 6.713000 7.473413 3.763879 2.700937 2.692284 3.888997 4.315517 0.000000 4.805679 8.537514 2.632455 2.243875 2.242457 2.655727 1.106595 4.160587 3.387770 3.387975 9.575661 9.261304 6.268833 7.114641 2.507654 2.735735 2.726699 2.678810 3.745872 1.810114 0.000000 2.109026 5.099018 2.169580 2.871367 3.646842 2.835391 4.072001 1.107702 2.665298 3.185408 6.341816 5.494415 2.732008 4.111601 3.079300 3.399362 4.613107 3.752895 2.567546 4.881881 4.644875 0.000000 2.173537 5.172726 2.175255 3.585646 4.191417 2.814708 4.546876 1.120850 4.007446 4.348317 6.592311 5.968913 2.784551 4.229966 2.521633 4.045397 5.043197 3.254532 2.618823 5.562983 4.717221 1.785818 0.000000 3.669776 6.403713 3.264528 2.335170 3.408013 3.835852 3.398844 3.353281 1.093304 2.209725 7.201359 6.429583 4.501303 5.271317 4.207920 2.668182 4.350126 4.896717 4.000956 3.568328 4.390904 2.780212 4.382625 0.000000 5.403239 8.505477 3.864311 3.408454 2.338854 3.239943 3.400152 4.357475 2.210435 1.094080 9.515457 8.575927 6.300737 7.445555 4.882179 4.346551 2.679141 4.177305 3.107432 3.567222 4.392041 3.706300 4.982853 2.699123 0.000000 1.031701 4.053984 2.673742 3.343079 5.095726 4.166044 4.625668 2.083523 4.246412 5.188081 5.210726 5.108966 2.084627 2.693736 2.468670 3.032380 6.123184 4.594872 4.535683 5.448585 4.673042 2.977463 2.542925 4.405048 6.078775 0.000000 5.891400 2.211401 8.386432 8.685904 10.557401 9.743081 10.217324 7.152250 8.862030 10.007193 1.094328 2.280127 4.674217 3.430015 8.476857 8.150889 11.635076 10.366072 9.693012 10.793035 10.520534 7.271402 7.369526 8.275442 10.542978 6.033004 0.000000 5.057529 2.246001 7.468102 7.474430 9.505333 8.907394 9.002376 6.425929 7.647706 8.897666 1.099610 2.244696 4.145288 2.699728 7.593772 6.815942 10.603647 9.602352 8.996656 9.448799 9.359756 6.531532 6.905326 7.008788 9.485108 5.217155 1.850771 0.000000 4.410287 2.246339 6.636601 6.683811 8.372680 7.826030 8.237119 5.396938 6.408240 7.504385 2.245915 1.099813 3.314183 2.692868 7.105150 6.335770 9.425722 8.680741 7.666209 8.704174 8.815792 5.101451 5.887999 5.629164 7.861448 5.042151 3.169959 2.516915 0.000000 5.324802 2.214267 7.625635 7.988487 9.507220 8.723902 9.523213 6.205113 7.771283 8.737189 2.280412 1.094297 3.925083 3.427711 8.026791 7.739397 10.527138 9.483969 8.418682 10.121632 10.022039 5.962079 6.385645 7.093235 9.044223 5.879878 2.628617 3.168361 1.851975 0.000000 2.730458 2.103979 5.097278 5.503718 7.438463 6.572480 6.927823 4.147393 6.114286 7.239754 2.965779 3.410021 2.180071 1.108539 4.969052 4.942376 8.505015 7.062538 6.776308 7.602359 7.052395 4.675210 4.463023 5.875466 8.012741 2.505316 3.664019 3.003660 3.697305 4.278856 0.000000 2.707014 2.187550 5.031939 5.034022 7.046559 6.475635 6.572620 4.075871 5.267398 6.506021 2.700942 2.693691 2.173692 1.116829 5.237615 4.452525 8.145277 7.201494 6.627356 7.077219 6.960588 4.226643 4.720005 4.752217 7.168322 3.013806 3.738998 2.463437 2.446030 3.729546 1.795916 0.000000 2.104686 2.753864 4.121373 4.627799 6.009695 5.187071 6.103225 2.694166 4.514589 5.404512 3.988902 3.060251 1.107840 2.172849 4.649837 4.608043 7.029804 5.976424 4.955798 6.811310 6.598235 2.464335 3.060051 4.111907 5.859771 2.977818 4.883993 4.358211 2.853330 3.541976 3.092140 2.501675 0.000000 2.181446 2.650547 4.250668 5.186633 6.507118 5.347435 6.538748 2.836337 5.514975 6.300607 4.144903 3.660354 1.116869 2.170871 4.404703 5.140080 7.484739 5.851979 5.179000 7.410097 6.755525 3.187890 2.670522 5.398108 6.889661 2.523600 4.793346 4.673993 3.943399 4.054293 2.540784 3.092111 1.785896 0.000000 C12H20N2 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 0 172.1418 AuxInfo=1/0/N:10,9,13,14,11,12,7,6,8,5,4,3,1,2/E:(5,6)/CRV:1.3,2.3/rA:34NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1s3;s4;s5s9;s2;s2s11;s1;s2s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;s11;s11;s12;s12;s14;s14;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0161416 0.2306161 0.2253849 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= 7750 NPrTT= 38580 LenC2= 6953 LenP2D= 22989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.85D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -577.620914121459 -577.691785353972 -0.070871232513 -577.860363342993 -0.168577989022 -577.860216695125 0.000146647868 -577.864673993421 -0.004457298295 -577.865190623670 -0.000516630249 -577.865210550610 -0.000019926940 -577.865212608379 -0.000002057769 -577.865348338679 -0.000135730300 -577.865348572908 -0.000000234229 -577.865348543994 0.000000028914 -577.865348589148 -0.000000045155 -577.865348591512 -0.000000002364 -577.865348591656 -0.000000000144 -577.865348591670 -0.000000000015 -577.865348591661 0.000000000010 -577.865348592 16 5.748315882192e+02 -3.091352811800e+03 1.064063688731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664902. 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= 16290 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= 6.73D-15 1.00D-09 XBig12= 1.53D+02 5.86D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 4.65D+01 3.10D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.00D-01 3.29D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 1.58D-05 4.07D-04. 47 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 1.24D-09 4.33D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 6.04D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.535 4.285 118.309 5.594 -3.237 120.003 235.055 9.509 203.058 21.450 -7.682 213.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1703S 2018-03-29T12:04:28.000+02:00 -13.99696 -13.97386 -9.92088 -9.92050 -9.91702 -9.91079 -9.90885 -9.89966 -9.89774 -9.89382 -9.88844 -9.88807 -9.88666 -9.88515 -0.87547 -0.81633 -0.79114 -0.69545 -0.66765 -0.64173 -0.62545 -0.58749 -0.55680 -0.54861 -0.52263 -0.50563 -0.49245 -0.45353 -0.44922 -0.44319 -0.43404 -0.42086 -0.39979 -0.39669 -0.38199 -0.37249 -0.35030 -0.33868 -0.33059 -0.32813 -0.31604 -0.30850 -0.29878 -0.29525 -0.29113 -0.28679 -0.27901 -0.27385 -0.26591 -0.25388 -0.19876 -0.18263 -0.16223 -0.01597 0.06157 0.06368 0.07907 0.09181 0.09651 0.10060 0.10599 0.11466 0.11681 0.12426 0.13230 0.13615 0.14185 0.14873 0.15198 0.15464 0.15815 0.16789 0.17109 0.17384 0.17945 0.18590 0.19346 0.19727 0.20692 0.21152 0.21945 0.22276 0.22839 0.23295 0.24233 0.24622 0.25200 0.26208 0.26990 0.27662 0.29003 0.29334 0.30474 0.30929 0.31582 0.32117 0.33005 0.33849 0.34019 0.35179 0.35617 0.37004 0.37123 0.37602 0.37977 0.39100 0.41059 0.41806 0.43013 0.44316 0.44870 0.45963 0.46130 0.46889 0.47598 0.48797 0.49988 0.51407 0.52677 0.53407 0.55116 0.56919 0.58410 0.61953 0.65387 0.67084 0.67507 0.69533 0.77065 0.79108 0.81535 0.83775 0.84878 0.87655 0.89655 0.90510 0.93083 0.93831 0.96305 0.97295 0.98524 0.99868 1.01716 1.02464 1.05568 1.06715 1.07943 1.10019 1.10455 1.14033 1.14659 1.17121 1.18073 1.19233 1.19636 1.20940 1.22608 1.23712 1.25412 1.26884 1.31966 1.34105 1.41362 1.48129 1.49863 1.60915 22.43637 22.46255 22.52949 22.56490 22.59094 22.59692 22.61871 22.63541 22.66368 22.67317 22.68982 22.71418 31.50646 31.52567 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.290739 -0.096696 -0.111676 -0.207381 -0.201739 -0.508961 -0.527355 -0.441837 -0.235440 -0.234256 -0.413330 -0.417917 -0.359112 -0.408535 0.219043 0.249204 0.232920 0.224178 0.218933 0.247613 0.210049 0.225680 0.195706 0.242722 0.236318 0.235433 0.238222 0.212197 0.215854 0.238043 0.212409 0.188975 0.207817 0.203657 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 N N C C C C C C C C C C C C -0.055306 -0.096696 0.107367 0.041822 0.031180 -0.065850 -0.069693 -0.020451 0.007282 0.002063 0.037089 0.035980 0.052363 -0.007151 0.00000 -5.21598564e-02 -3.07117465e-03 1.37422475e-01 1.66535269e+02 4.28488142e+00 1.18309290e+02 5.59440092e+00 -3.23710356e+00 1.20003049e+02 -15.8955 -0.0010 -0.0010 -0.0008 5.2398 12.0965 25.8146 35.1200 60.2610 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 25.7045 34.6942 60.2008 75.0329 120.9027 129.8089 144.4304 204.3839 241.4732 271.5249 349.5397 361.8278 427.4219 442.8331 461.7964 479.8964 548.3951 654.8493 686.4265 722.1293 726.7561 737.1563 783.6385 792.6279 821.9737 822.2640 823.6878 833.8673 896.9591 913.0347 932.0170 935.7975 949.2399 963.3355 970.6783 977.6286 987.6313 1011.1355 1029.5598 1056.9846 1058.3377 1066.8562 1075.0781 1080.4446 1086.4645 1095.1304 1115.5932 1125.8037 1138.0911 1142.3560 1146.7364 1170.8680 1181.7002 1205.5920 1223.3000 1253.1249 1254.8327 1257.8200 1259.5061 1267.7911 1276.7355 1292.2529 1299.3765 1318.2839 1339.3588 1355.6204 1388.8330 1446.8870 1454.0580 1462.6998 1463.9422 1475.7659 1476.7308 1482.6772 1493.9499 1579.0361 2844.9291 2887.0394 2900.9574 2958.0303 2996.2434 2999.3442 3002.1508 3005.4289 3019.8482 3049.2511 3058.9937 3060.8159 3075.5206 3083.5839 3100.7714 3150.1318 3161.6410 3179.0620 3184.7549 3404.1626 4.1136 2.6381 3.2936 3.5460 2.4718 2.8193 3.0395 2.4311 3.7579 2.9320 2.3121 2.2612 2.8492 3.4328 1.9001 2.7947 2.7174 3.7676 1.3459 2.7125 1.6634 3.1181 3.5249 1.4703 1.9634 1.9610 1.8927 2.3709 2.1860 1.8037 1.7990 1.7188 2.2333 1.7347 1.2736 1.6463 1.9662 2.0079 1.7654 1.7016 1.7476 1.6529 1.3210 1.1806 1.9556 1.5452 1.2061 1.4111 1.9181 2.0581 1.5068 2.0924 1.4364 1.5465 1.4116 1.4786 1.3595 2.0037 1.4175 1.5560 1.2909 1.3667 1.4002 1.5084 1.4852 1.4587 1.4921 1.2148 1.0815 1.1058 1.0938 1.1017 1.1351 1.0962 1.0809 5.6863 1.0714 1.0693 1.0665 1.0827 1.0881 1.0603 1.0654 1.0835 1.0949 1.0506 1.0624 1.1045 1.0908 1.1033 1.0912 1.0874 1.1138 1.1150 1.1092 1.0735 0.0016 0.0019 0.0070 0.0118 0.0213 0.0280 0.0374 0.0598 0.1291 0.1274 0.1664 0.1744 0.3067 0.3966 0.2387 0.3792 0.4815 0.9519 0.3736 0.8334 0.5176 0.9983 1.2753 0.5442 0.7816 0.7812 0.7566 0.9713 1.0362 0.8859 0.9207 0.8868 1.1856 0.9485 0.7070 0.9271 1.1300 1.2095 1.1026 1.1200 1.1533 1.1084 0.8996 0.8120 1.3601 1.0918 0.8844 1.0537 1.4638 1.5824 1.1675 1.6901 1.1818 1.3243 1.2446 1.3680 1.2613 1.8678 1.3248 1.4736 1.2398 1.3447 1.3929 1.5445 1.5698 1.5794 1.6957 1.4984 1.3473 1.3939 1.3812 1.4137 1.4584 1.4198 1.4214 8.3535 5.1092 5.2512 5.2881 5.5816 5.7553 5.6199 5.6573 5.7660 5.8830 5.7555 5.8574 6.0969 6.0791 6.1810 6.1815 6.3577 6.5599 6.6392 6.6283 7.3295 0.3428 1.2554 0.4017 2.1638 1.4138 3.1031 3.1097 0.3318 0.0942 1.4182 0.6673 2.6276 4.0399 2.7861 8.2665 4.4811 4.3925 0.3822 80.2702 10.0319 59.1395 11.8609 4.4840 4.3233 5.1632 3.3239 3.5563 7.8158 2.9225 4.5591 2.6896 4.6385 3.0357 0.2714 2.0561 0.8682 24.7759 3.1349 10.8283 9.3155 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