Gaussian 09 GINC-KIMIK2025 CBGUSER 000233155 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:12,14,9,10,13,7,8,5,6,11,15,4,3,1,2/CRV:2.3,5.3,10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s6;s10;s8;s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;s13;s3;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17897.inp" -scrdir="/scratch/" chk=000233155.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 000233155 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 11 15 11 15 31 15 34 35 6 7 9 16 8 11 17 10 18 19 13 20 21 22 23 24 12 25 26 27 28 29 14 30 32 33 1.2067 1.2091 1.4326 1.444 1.0225 1.4112 1.014 1.0073 1.557 1.5428 1.5293 1.1217 1.5416 1.5286 1.1181 1.5358 1.1078 1.1059 1.4993 1.1129 1.1128 1.0974 1.0955 1.0985 1.5269 1.1086 1.1076 1.0964 1.0954 1.0962 1.3314 1.0916 1.0803 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 15 15 34 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 10 10 18 6 6 6 13 13 20 5 5 5 22 22 23 7 7 7 12 12 25 1 1 3 10 10 10 27 27 28 8 8 14 13 13 32 2 2 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 31 31 34 35 35 7 9 16 9 16 16 8 11 17 11 17 17 10 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 3 6 6 27 28 29 28 29 29 14 30 30 32 33 33 3 4 4 123.3374 119.0914 117.0588 116.4098 121.1095 114.2856 110.6218 111.7634 106.4381 111.311 108.281 108.2131 111.5313 110.4829 108.4502 108.1683 108.0688 110.1091 111.8356 110.0584 110.2381 109.2927 109.0237 106.2272 112.3658 109.3505 109.9065 111.6214 108.913 104.3773 111.6506 111.3262 112.4491 107.4485 106.676 106.9862 111.646 109.7639 110.0098 109.6198 109.7687 105.8682 120.5755 125.6017 113.7419 111.6134 111.8327 111.0913 107.4756 107.2308 107.3564 123.3963 115.1121 121.4816 123.2319 123.9321 112.8359 124.3694 122.1218 113.2889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 31 31 11 11 31 31 34 34 35 35 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 11 11 11 17 17 17 5 5 8 8 17 17 5 5 5 18 18 18 19 19 19 6 6 20 20 21 21 7 7 7 25 25 25 26 26 26 8 8 30 30 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 1 6 1 6 2 4 2 4 2 3 2 3 8 11 17 8 11 17 8 11 17 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 13 20 21 13 20 21 13 20 21 1 3 1 3 1 3 12 25 26 12 25 26 12 25 26 14 30 14 30 14 30 27 28 29 27 28 29 27 28 29 32 33 32 33 17.988 -165.1048 -170.4733 6.434 36.429 -148.8739 -135.2695 39.4276 -11.6129 173.5551 -158.3369 26.831 160.7495 -78.9057 41.8598 -74.6154 45.7294 166.4949 43.3326 163.6775 -75.557 -161.8923 76.4249 -40.4267 73.2154 -48.4674 -165.319 -45.6136 -167.2964 75.852 50.9607 171.0465 -68.9113 175.2107 -64.7035 55.3387 -65.9197 54.1661 174.2084 -68.8469 55.6807 169.7016 169.4582 -66.0141 48.0068 50.2697 174.7973 -71.1818 -96.4906 86.7844 25.8482 -150.8768 143.7383 -32.9867 179.0542 -59.1792 56.9281 -58.8232 62.9434 179.0507 56.8904 178.657 -65.2357 138.7618 -42.3708 15.497 -165.6356 -99.2208 79.6467 59.7871 -60.6572 179.4115 -62.0627 177.493 57.5617 -177.9483 61.6074 -58.3239 178.5237 -1.3312 -0.2738 179.8713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7833 LenP2D= 25550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.10D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00173 0.00283 0.00300 0.00323 0.00414 0.00447 0.00581 0.00725 0.01141 0.01228 0.01314 0.01685 0.01725 0.02971 0.03002 0.03315 0.03432 0.03537 0.03889 0.03996 0.04040 0.04771 0.04827 0.04855 0.05028 0.05095 0.05410 0.05455 0.05493 0.05500 0.05553 0.05597 0.06241 0.08335 0.08606 0.09456 0.12188 0.12370 0.12960 0.14756 0.15057 0.15972 0.15988 0.16000 0.16002 0.16004 0.16013 0.16017 0.16026 0.16084 0.16185 0.17273 0.17970 0.18989 0.19625 0.21618 0.21970 0.22098 0.22342 0.23587 0.24346 0.24749 0.25452 0.26437 0.28303 0.28912 0.29014 0.29614 0.29927 0.30162 0.30869 0.31620 0.31915 0.32276 0.32395 0.32822 0.32863 0.32902 0.32961 0.33209 0.33938 0.34071 0.34110 0.34157 0.34297 0.34507 0.34713 0.35962 0.36400 0.38328 0.39515 0.44010 0.44742 0.45926 0.46670 0.59317 0.85486 0.99582 RFO step: Lambda=-1.69051422D-08. 1 2 0.00129757 0.00000090 0.00000056 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.37157 2.36785 2.67752 2.71135 1.93333 2.63912 1.92420 1.92480 2.97663 2.93729 2.92318 2.09966 2.94359 2.91341 2.10350 2.92420 2.09645 2.10467 2.86017 2.08464 2.09746 2.08563 2.08678 2.08829 2.91811 2.09147 2.09627 2.09081 2.09154 2.08876 2.56428 2.08476 2.07112 2.07325 2.20968 2.02745 2.04032 2.03596 2.14826 2.07307 1.94989 1.96717 1.82898 1.95290 1.87345 1.88338 1.97197 1.94506 1.85855 1.90219 1.88288 1.90068 1.99278 1.91825 1.90293 1.90039 1.88120 1.86366 1.97322 1.91287 1.88148 1.93801 1.90442 1.84878 1.94903 1.92965 1.94515 1.87406 1.87439 1.88862 1.96339 1.91528 1.90494 1.90535 1.91370 1.85822 2.14972 2.14989 1.98355 1.93711 1.93936 1.94441 1.87953 1.88014 1.88051 2.18814 2.02257 2.07215 2.12471 2.11958 2.03887 2.18158 2.15071 1.95019 0.18839 -2.96146 -3.07238 0.06095 0.37367 -2.80715 -2.64797 0.45439 0.03228 -3.07090 -2.86337 0.31665 2.89134 -1.24309 0.82744 -1.17526 0.97349 3.04402 0.86826 3.01701 -1.19564 -2.88982 1.25224 -0.78498 1.16908 -0.97205 -3.00927 -0.89404 -3.03517 1.21080 0.93160 3.01708 -1.16481 -3.13661 -1.05113 1.05017 -1.07941 1.00607 3.10736 -1.06583 1.10630 3.11083 3.04501 -1.06604 0.93849 0.98383 -3.12723 -1.12269 -1.58439 1.56546 0.60369 -2.52964 2.65364 -0.47969 3.05474 -1.10360 0.92655 -1.07762 1.04723 3.07737 0.93784 3.06269 -1.19035 2.22591 -0.94366 0.06755 -3.10202 -1.96385 1.14976 1.03795 -1.05302 3.13307 -1.09254 3.09968 1.00258 -3.12203 1.07019 -1.02691 3.11016 -0.02486 -0.00273 -3.13775 0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00006 0.00002 0.00006 -0.00004 0.00025 -0.00002 -0.00006 -0.00001 -0.00001 0.00004 0.00006 -0.00001 0.00002 -0.00005 -0.00007 -0.00002 0.00004 0.00008 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00009 0.00000 0.00000 0.00002 -0.00004 -0.00009 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00002 -0.00005 0.00000 -0.00003 0.00004 -0.00015 -0.00011 0.00012 0.00016 -0.00012 0.00006 -0.00039 -0.00021 0.00000 -0.00018 -0.00087 -0.00104 0.00018 0.00013 0.00017 0.00017 0.00013 0.00016 0.00015 0.00010 0.00014 -0.00020 -0.00021 -0.00017 -0.00017 -0.00018 -0.00014 -0.00022 -0.00022 -0.00018 0.00025 0.00025 0.00024 0.00019 0.00019 0.00018 0.00027 0.00028 0.00027 0.00052 0.00062 0.00051 0.00058 0.00067 0.00057 0.00047 0.00056 0.00046 0.00081 0.00077 0.00079 0.00075 0.00087 0.00083 -0.00025 -0.00027 -0.00029 -0.00022 -0.00025 -0.00027 -0.00028 -0.00031 -0.00033 0.00079 0.00070 0.00070 0.00062 0.00082 0.00074 0.00002 0.00002 0.00002 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 -0.00009 -0.00012 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00006 0.00004 0.00004 0.00002 -0.00012 0.00016 -0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00001 -0.00005 -0.00003 0.00003 0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00014 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0.00000 0.00029 0.00000 -0.00019 0.00016 -0.00002 0.00005 0.00004 -0.00005 0.00006 -0.00004 -0.00012 0.00000 0.00005 0.00004 0.00002 -0.00003 -0.00002 0.00002 0.00005 -0.00005 0.00009 -0.00003 0.00001 0.00002 -0.00005 -0.00005 -0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00002 -0.00005 -0.00001 -0.00007 0.00008 -0.00029 -0.00018 -0.00001 0.00011 -0.00021 0.00002 -0.00049 -0.00026 0.00013 -0.00010 -0.00121 -0.00144 0.00076 0.00078 0.00074 0.00081 0.00083 0.00078 0.00082 0.00084 0.00079 -0.00016 -0.00018 -0.00009 -0.00026 -0.00028 -0.00019 -0.00026 -0.00028 -0.00019 0.00025 0.00021 0.00021 0.00017 0.00012 0.00013 0.00022 0.00017 0.00018 0.00105 0.00111 0.00104 0.00105 0.00111 0.00104 0.00096 0.00103 0.00096 0.00116 0.00104 0.00122 0.00110 0.00131 0.00119 -0.00037 -0.00039 -0.00039 -0.00037 -0.00039 -0.00040 -0.00040 -0.00041 -0.00042 0.00136 0.00122 0.00132 0.00118 0.00140 0.00126 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00017 -0.00020 -0.00002 -0.00005 2.37159 2.36781 2.67755 2.71142 1.93331 2.63907 1.92422 1.92480 2.97667 2.93723 2.92315 2.09966 2.94354 2.91340 2.10349 2.92421 2.09644 2.10467 2.86019 2.08465 2.09751 2.08563 2.08680 2.08830 2.91810 2.09148 2.09628 2.09083 2.09156 2.08878 2.56427 2.08477 2.07114 2.07328 2.20958 2.02745 2.04044 2.03595 2.14855 2.07307 1.94970 1.96732 1.82896 1.95295 1.87349 1.88333 1.97203 1.94502 1.85842 1.90220 1.88293 1.90072 1.99280 1.91822 1.90291 1.90041 1.88125 1.86360 1.97331 1.91283 1.88149 1.93803 1.90437 1.84873 1.94901 1.92962 1.94519 1.87405 1.87441 1.88862 1.96337 1.91525 1.90497 1.90537 1.91371 1.85821 2.14973 2.14984 1.98358 1.93711 1.93936 1.94441 1.87953 1.88013 1.88051 2.18813 2.02255 2.07217 2.12475 2.11960 2.03882 2.18157 2.15064 1.95028 0.18810 -2.96163 -3.07239 0.06106 0.37346 -2.80713 -2.64846 0.45413 0.03240 -3.07100 -2.86458 0.31521 2.89210 -1.24231 0.82818 -1.17446 0.97432 3.04481 0.86908 3.01785 -1.19485 -2.88998 1.25206 -0.78507 1.16882 -0.97233 -3.00946 -0.89430 -3.03545 1.21061 0.93185 3.01728 -1.16460 -3.13644 -1.05100 1.05030 -1.07919 1.00624 3.10754 -1.06479 1.10741 3.11188 3.04606 -1.06493 0.93953 0.98479 -3.12619 -1.12173 -1.58324 1.56650 0.60491 -2.52854 2.65495 -0.47851 3.05437 -1.10398 0.92616 -1.07800 1.04684 3.07698 0.93744 3.06227 -1.19077 2.22728 -0.94244 0.06888 -3.10084 -1.96245 1.15102 1.03793 -1.05306 3.13303 -1.09252 3.09969 1.00259 -3.12202 1.07019 -1.02691 3.10999 -0.02506 -0.00275 -3.13780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.007039 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.704569e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 11 15 11 15 31 15 34 35 6 7 9 16 8 11 17 10 18 19 13 20 21 22 23 24 12 25 26 27 28 29 14 30 32 33 1.255 1.253 1.4169 1.4348 1.0231 1.3966 1.0182 1.0186 1.5752 1.5543 1.5469 1.1111 1.5577 1.5417 1.1131 1.5474 1.1094 1.1137 1.5135 1.1031 1.1099 1.1037 1.1043 1.1051 1.5442 1.1068 1.1093 1.1064 1.1068 1.1053 1.357 1.1032 1.096 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 15 15 34 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 10 10 18 6 6 6 13 13 20 5 5 5 22 22 23 7 7 7 12 12 25 1 1 3 10 10 10 27 27 28 8 8 14 13 13 32 2 2 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 31 31 34 35 35 7 9 16 9 16 16 8 11 17 11 17 17 10 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 3 6 6 27 28 29 28 29 29 14 30 30 32 33 33 3 4 4 126.6052 116.1644 116.9015 116.6516 123.0862 118.7783 111.7202 112.7105 104.7927 111.893 107.3406 107.9096 112.9856 111.4436 106.487 108.9876 107.8809 108.9008 114.1776 109.9074 109.0298 108.8843 107.785 106.7796 113.0574 109.5991 107.8007 111.0397 109.1151 105.9273 111.6709 110.5609 111.4489 107.3756 107.3948 108.2099 112.4937 109.7377 109.145 109.1686 109.6472 106.4679 123.17 123.1794 113.6488 110.9883 111.1169 111.4067 107.689 107.7242 107.7451 125.3715 115.8845 118.7253 121.7371 121.4431 116.8188 124.9954 123.2267 111.7378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 15 15 31 31 11 11 31 31 34 34 35 35 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 11 11 11 17 17 17 5 5 8 8 17 17 5 5 5 18 18 18 19 19 19 6 6 20 20 21 21 7 7 7 25 25 25 26 26 26 8 8 30 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 1 6 1 6 2 4 2 4 2 3 2 3 8 11 17 8 11 17 8 11 17 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 13 20 21 13 20 21 13 20 21 1 3 1 3 1 3 12 25 26 12 25 26 12 25 26 14 30 14 30 14 30 27 28 29 27 28 29 27 28 29 32 33 32 10.794 -169.6792 -176.0346 3.4923 21.4099 -160.8381 -151.7174 26.0346 1.8492 -175.9493 -164.0589 18.1426 165.6617 -71.2238 47.4088 -67.3375 55.777 174.4096 49.7475 172.8621 -68.5053 -165.5746 71.748 -44.9761 66.9831 -55.6943 -172.4184 -51.2249 -173.9023 69.3736 53.3767 172.8659 -66.7388 -179.7143 -60.2251 60.1702 -61.8458 57.6434 178.0388 -61.0677 63.3863 178.2377 174.4663 -61.0798 53.7716 56.3691 -179.1769 -64.3255 -90.7791 89.694 34.5891 -144.9377 152.0424 -27.4844 175.0236 -63.2313 53.0875 -61.7434 60.0017 176.3205 53.7341 175.4791 -68.2021 127.5353 -54.0679 3.8705 -177.7328 -112.5203 65.8765 59.4702 -60.3335 179.5116 -62.5977 177.5985 57.4437 -178.8789 61.3174 -58.8374 178.1988 -1.4246 -0.1564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:12,14,9,10,13,7,8,5,6,11,15,4,3,1,2/CRV:2.3,5.3,10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s6;s10;s8;s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;s13;s3;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.969915 0.000000 2.295084 2.349118 0.000000 4.089353 2.295213 2.384995 0.000000 3.334581 4.766402 3.264414 5.563821 0.000000 2.437325 4.391162 2.480441 4.847783 1.556979 0.000000 4.216151 4.713005 3.260918 5.203909 1.542806 2.548818 0.000000 2.806301 5.452352 3.729526 6.006449 2.561761 1.541619 3.893531 0.000000 3.190111 4.530343 3.770858 5.922438 1.529262 2.555089 2.536497 3.198104 0.000000 5.575582 5.936489 4.755604 6.548710 2.549818 3.897870 1.535809 5.025501 3.164973 0.000000 1.206720 2.999552 1.432639 3.680943 2.535066 1.528625 3.206931 2.486539 2.880642 4.665505 0.000000 6.643164 6.424014 5.386693 6.745067 3.908136 5.060106 2.533766 6.334306 4.533651 1.526854 5.657728 0.000000 4.297156 6.818609 4.905439 7.183544 3.126052 2.526552 4.336736 1.499290 4.018732 5.185447 3.833169 6.491353 0.000000 5.210906 7.868982 6.114410 8.425065 3.978986 3.687400 5.280030 2.493619 4.585032 5.880058 4.932129 7.266485 1.331437 0.000000 2.866443 1.209080 1.444027 1.411233 4.452057 3.840729 4.304951 4.994103 4.612572 5.672574 2.532100 6.113410 6.272340 7.436735 0.000000 4.192100 5.879217 4.271358 6.593585 1.121671 2.161187 2.173487 2.631342 2.160799 2.668924 3.459712 4.115964 2.635104 3.265805 5.530416 0.000000 3.250710 4.828285 2.590661 4.762920 2.185427 1.118059 2.636617 2.166988 3.494421 3.996331 2.182190 4.945826 2.685969 3.983302 4.034609 2.584200 0.000000 3.969540 3.819536 2.771277 4.431967 2.186313 2.932752 1.107834 4.394232 2.699968 2.170320 3.033353 2.765401 5.115748 6.110974 3.519392 3.090882 3.118233 0.000000 4.572050 5.059048 3.243832 5.053960 2.187156 2.649038 1.105891 4.010350 3.481737 2.165399 3.420384 2.745049 4.289059 5.363086 4.400058 2.618473 2.255505 1.770598 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|35 H 1S|2S 1.13243 0.85920 0.97357 0.83801 1.32269 1.03935 1.05222 0.41519 0.26467 0.26506 1.13245 0.85923 0.97586 0.82784 1.29742 1.03275 1.08109 0.40961 0.36088 0.20597 1.15921 0.83105 0.82556 0.73879 0.95597 1.09986 1.05003 0.14415 0.38668 0.29642 1.15918 0.83126 0.83051 0.72966 0.96897 1.18623 0.97649 0.20906 0.54893 0.18035 1.17433 0.81404 0.72403 0.56967 0.90175 0.84706 0.86323 0.12588 -0.00223 -0.03109 1.17431 0.81396 0.72142 0.62361 0.85613 0.88489 0.89218 0.06957 0.04655 0.16868 1.17430 0.81416 0.72459 0.62759 0.89469 0.86896 0.89738 0.17437 0.04942 0.16861 1.17425 0.81413 0.72301 0.67634 0.87587 0.88361 0.92292 0.11806 0.14638 0.19086 1.17419 0.81427 0.72293 0.71145 0.93240 0.93084 0.86828 0.24446 0.23009 0.13597 1.17428 0.81424 0.72380 0.60828 0.89180 0.85857 0.91238 0.15567 0.05036 0.18937 1.17454 0.81389 0.79054 0.27651 0.89597 0.79687 0.79274 0.05481 0.09160 0.07507 1.17422 0.81433 0.72603 0.67606 0.91261 0.89251 0.91483 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0 192.1298999999999 AuxInfo=1/0/N:12,14,9,10,13,7,8,5,6,11,15,4,3,1,2/CRV:2.3,5.3,10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s6;s10;s8;s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;s13;s3;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966065 0.000000 2.351234 2.385532 0.000000 4.261845 2.331988 2.343764 0.000000 3.340539 5.029110 3.320833 5.523359 0.000000 2.463648 4.486570 2.477279 4.786639 1.575167 0.000000 4.157931 4.905395 3.280140 5.045808 1.554346 2.590230 0.000000 2.864874 5.514687 3.719097 5.977745 2.612239 1.557683 3.970404 0.000000 3.259311 5.074495 4.015235 6.169052 1.546881 2.599117 2.569416 3.201208 0.000000 5.527652 6.167055 4.782626 6.359568 2.603977 3.976700 1.547419 5.165248 3.180126 0.000000 1.254982 3.027071 1.416885 3.686027 2.575584 1.541711 3.190029 2.523087 3.045953 4.675077 0.000000 6.589472 6.618326 5.395486 6.474538 3.971995 5.137257 2.570493 6.468128 4.610817 1.544200 5.652487 0.000000 4.360879 6.917688 4.934265 7.159830 3.120357 2.562010 4.429566 1.513536 3.875135 5.336220 3.890972 6.659107 0.000000 5.249009 7.965443 6.133287 8.414221 3.888106 3.697815 5.278114 2.551454 4.279822 5.921191 4.975791 7.337138 1.356958 0.000000 2.968031 1.253012 1.434785 1.396564 4.555246 3.857298 4.321685 5.011631 4.980439 5.695278 2.547671 6.087980 6.313855 7.480665 0.000000 4.229390 6.110537 4.257826 6.454898 1.111090 2.146946 2.163329 2.703022 2.164355 2.754842 3.484375 4.178152 2.622437 3.203381 5.569424 0.000000 3.296940 4.856163 2.544113 4.604247 2.171496 1.113124 2.687161 2.174896 3.521166 4.074801 2.174332 5.022255 2.763827 4.048766 3.974409 2.486479 0.000000 3.829578 4.005284 2.789288 4.310195 2.195687 2.932339 1.109391 4.412361 2.784791 2.176349 2.958623 2.820584 5.161799 6.063475 3.541776 3.087931 3.143551 0.000000 4.560638 5.162334 3.222751 4.794512 2.187540 2.705958 1.113744 4.107739 3.519400 2.165124 3.408312 2.740911 4.438349 5.441051 4.335923 2.550119 2.329454 1.784538 0.000000 2.650106 5.539800 4.141416 6.413173 2.880721 2.190000 4.363299 1.103143 2.891677 5.455571 2.764349 6.851831 2.169463 2.697149 5.281199 3.068897 3.091024 4.690829 4.744941 0.000000 2.909748 5.476832 3.733166 5.786813 3.548763 2.171498 4.748508 1.109930 4.166761 6.067448 2.678503 7.268646 2.150110 3.209674 4.926162 3.727657 2.506203 5.069117 4.732905 1.766599 0.000000 3.240617 5.556617 4.531489 6.773364 2.207216 2.819921 3.537196 2.844993 1.103666 4.172937 3.313729 5.652860 3.488987 3.665839 5.524084 2.533492 3.848345 3.809535 4.369223 2.222336 3.806809 0.000000 4.330600 5.887531 4.927374 6.971572 2.193650 3.553561 2.826602 4.141994 1.104275 2.853021 4.092969 4.288799 4.549530 4.747803 5.832531 2.489712 4.348424 3.128974 3.864333 3.833624 5.169025 1.779164 0.000000 2.788224 4.204960 3.616991 5.582265 2.205496 2.921955 2.840052 3.698612 1.105078 3.586164 2.777861 4.813860 4.666681 5.190036 4.316114 3.099279 3.869301 2.602197 3.814155 3.321338 4.485694 1.780030 1.789780 0.000000 5.572734 6.242957 5.190427 6.804985 2.882299 4.382901 2.185447 5.464757 2.875264 1.106760 4.932102 2.175271 5.727678 6.155677 5.987632 3.124716 4.727610 2.508615 3.086491 5.535555 6.427814 3.868883 2.252639 3.196085 0.000000 6.042060 7.041208 5.430044 7.152479 2.795606 4.172964 2.179671 5.132886 3.494191 1.109298 5.172117 2.183344 4.984527 5.423063 6.497750 2.484617 4.192251 3.090256 2.542906 5.479639 6.089237 4.307849 3.090630 4.170988 1.775254 0.000000 6.441738 6.019158 5.142885 5.929603 4.311596 5.360204 2.832708 6.795609 4.797402 2.198317 5.570718 1.106408 7.208149 7.966622 5.589330 4.765001 5.308488 2.631422 3.084329 7.121005 7.526049 5.891950 4.557411 4.743537 2.544378 3.109441 0.000000 6.872819 6.866633 5.406623 6.347704 4.267293 5.206831 2.841627 6.547063 5.204939 2.200237 5.804944 1.106796 6.643797 7.423423 6.155672 4.380350 4.853867 3.208131 2.553585 7.093283 7.256012 6.201936 5.033364 5.464005 3.104013 2.546670 1.786983 0.000000 7.548480 7.612203 6.477047 7.542190 4.797341 6.084733 3.534855 7.328963 5.275377 2.202780 6.665049 1.105324 7.399222 7.937828 7.147949 4.863083 6.008281 3.826442 3.767430 7.657880 8.192201 6.283096 4.749214 5.537433 2.516919 2.534358 1.786195 1.786746 0.000000 4.952503 7.231602 5.042285 7.117372 3.464173 2.856031 4.485914 2.228392 4.540933 5.377687 4.255154 6.541947 1.103205 2.120694 6.460202 2.882729 2.605565 5.297711 4.228076 3.131326 2.607140 4.360929 5.167183 5.322468 5.959673 4.950788 7.153501 6.346893 7.294133 0.000000 3.224507 3.221873 1.023073 2.494022 3.273451 2.535982 2.945635 3.904697 4.293870 4.418697 2.081495 4.880797 4.876639 6.136068 2.105613 4.070466 2.185954 2.634045 2.568307 4.533919 3.972076 4.908712 5.106260 4.086546 5.023878 5.000634 4.717358 4.713478 5.982816 4.773418 0.000000 6.310299 8.963761 7.029465 9.273306 4.662710 4.585771 5.922796 3.547610 5.147073 6.395986 5.953722 7.752179 2.146423 1.095987 8.413323 3.805895 4.765631 6.810495 5.993470 3.789798 4.130387 4.601658 5.471587 6.124882 6.687715 5.734672 8.490173 7.766974 8.264028 2.463937 6.923253 0.000000 5.143076 7.981090 6.404512 8.723723 4.127285 4.037974 5.622511 2.821344 4.112695 6.229648 5.115573 7.722835 2.144343 1.097117 7.662848 3.591000 4.632346 6.301891 5.973178 2.511544 3.506193 3.277233 4.549397 4.969809 6.275688 5.815707 8.284208 7.950667 8.292680 3.110012 6.564044 1.868115 0.000000 4.973582 2.543850 3.272755 1.018243 6.418099 5.744318 5.879764 6.918719 6.945948 7.111755 4.555483 7.113905 8.143190 9.380957 2.064695 7.386273 5.612571 5.048453 5.682770 7.285337 6.708459 7.562788 7.712115 6.258622 7.491446 7.969920 6.451577 7.023667 8.143495 8.128028 3.489876 10.260177 9.646453 0.000000 4.654680 3.242289 2.552067 1.018561 5.621313 4.769394 5.134587 5.921086 6.487225 6.470774 3.903652 6.549508 6.971435 8.282322 2.130945 6.437015 4.362171 4.576330 4.670905 6.512597 5.656348 7.073063 7.303647 6.051763 7.060026 7.156837 6.124261 6.256956 7.632905 6.782541 2.367860 9.068604 8.708946 1.752966 0.000000 0.5640989 0.3876278 0.2680203 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7819 LenP2D= 25481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.15D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.733779126678 -689.584746139797 0.149032986882 -690.033226317507 -0.448480177710 -690.091556827496 -0.058330509989 -690.193238492525 -0.101681665029 -690.212655497970 -0.019417005445 -690.213396060679 -0.000740562709 -690.213581556146 -0.000185495466 -690.213586369626 -0.000004813481 -690.213350444118 0.000235925509 -690.213349956757 0.000000487361 -690.213350812004 -0.000000855247 -690.213350859525 -0.000000047521 -690.213350893953 -0.000000034428 -690.213350895687 -0.000000001734 -690.213350895798 -0.000000000112 -690.213350895854 -0.000000000056 -690.213350895828 0.000000000027 -690.213350896 18 6.873997489439e+02 -3.682281509942e+03 1.268195789618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05032300e-01 7.31349239e-01 2.06010412e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004964224 -0.050916470 -0.051302794 0.011885907 -0.002635041 -0.065536569 0.001679338 0.001135913 0.001954077 -0.008190159 -0.004651392 -0.003907068 -0.002430676 0.002502776 0.007690933 -0.002146254 -0.006881481 0.002253090 -0.003253023 0.001398034 -0.004226622 0.004486476 -0.009610139 -0.005803879 -0.001451089 -0.001329449 -0.007143050 -0.000224023 0.001019361 -0.002356365 0.006984947 0.048403004 0.055200513 -0.001403001 0.006058715 -0.001850054 0.017698220 0.002729197 -0.000527055 -0.024480167 -0.002663267 -0.002460070 -0.005040701 0.005815345 0.060421378 0.006888822 -0.000679025 0.000359633 0.001381609 -0.000091799 -0.004545823 0.000507315 0.000133785 -0.001109145 -0.001573099 0.000418973 0.004088368 -0.000943709 0.000907879 0.005670273 0.001528176 0.002608181 0.000670067 -0.002292410 -0.003342196 -0.002243216 -0.003583054 0.003984162 -0.002330578 0.005065410 -0.000023703 0.000615291 0.000738333 0.000155643 0.000834395 -0.000511685 -0.001165951 0.001175346 0.005981418 -0.000368994 -0.002499640 0.000053522 -0.000979856 0.007267174 -0.002766247 0.005806146 -0.001326682 -0.002696206 0.001998104 0.006954154 -0.001279041 -0.000632838 0.000473288 -0.008200001 0.003039345 0.009348608 0.004273927 -0.004410772 -0.011479721 0.004864398 0.004410995 -0.006313133 -0.006517496 -0.002143181 0.011984877 0.065536569 0.014250744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.226949411851 -690.226957782167 -0.000008370317 -690.226957676322 0.000000105845 -690.226957815632 -0.000000139310 -690.226957825805 -0.000000010174 -690.226957826737 -0.000000000932 -690.226957826841 -0.000000000104 -690.226957826844 -0.000000000003 -690.226957827 8 6.867313660946e+02 -3.660550781005e+03 1.257729626816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.743827 -18.742277 -14.047043 -14.032967 -10.044233 -10.011312 -9.922574 -9.909724 -9.909677 -9.900803 -9.896100 -9.894478 -9.894218 -9.885168 -9.875478 -0.976171 -0.950691 -0.864463 -0.826758 -0.755684 -0.719042 -0.690551 -0.657408 -0.622303 -0.608751 -0.574352 -0.539632 -0.528226 -0.521586 -0.509967 -0.494478 -0.469945 -0.444400 -0.421795 -0.415194 -0.401814 -0.396226 -0.385993 -0.371707 -0.365601 -0.361872 -0.354663 -0.344385 -0.343436 -0.332548 -0.321823 -0.320111 -0.303340 -0.300559 -0.294606 -0.283717 -0.277927 -0.273378 -0.244296 -0.242732 -0.226872 -0.226098 -0.199313 -0.056899 -0.027610 0.004488 0.025328 0.061217 0.084545 0.086171 0.094730 0.098599 0.106856 0.111598 0.118344 0.127996 0.132544 0.133671 0.135319 0.145808 0.152203 0.156025 0.165493 0.168939 0.173097 0.176945 0.182481 0.191179 0.194457 0.198899 0.213402 0.214098 0.222666 0.230568 0.243680 0.250045 0.253401 0.265259 0.269959 0.275939 0.281879 0.292160 0.294302 0.302691 0.310245 0.320709 0.330120 0.331076 0.338635 0.354744 0.361760 0.363226 0.378155 0.381536 0.398189 0.409695 0.417819 0.432273 0.440050 0.443730 0.451261 0.465183 0.473315 0.480834 0.491775 0.502517 0.511992 0.517931 0.538566 0.544389 0.560130 0.565613 0.580655 0.589442 0.615505 0.652730 0.679698 0.728103 0.749325 0.755883 0.772384 0.785483 0.800564 0.823378 0.838961 0.852147 0.863737 0.878841 0.894632 0.914784 0.942858 0.961339 0.974336 0.989033 1.002958 1.028997 1.039722 1.054565 1.064464 1.076934 1.082254 1.097210 1.111683 1.123864 1.128384 1.149903 1.168153 1.202400 1.208583 1.228620 1.245184 1.269177 1.305178 1.335469 1.353806 1.419190 1.428211 1.525139 1.653999 1.777917 22.365630 22.406340 22.454998 22.529893 22.592393 22.617329 22.648907 22.681775 22.684079 22.691583 22.701683 31.423375 31.477573 41.533426 41.578743 29.116482 29.117393 22.044304 22.046458 15.960805 15.957138 15.957010 15.956972 15.958946 15.956622 15.957766 15.956832 15.958543 15.957650 15.956443 2.360946 2.620037 2.230836 2.082846 1.370414 1.397130 1.473654 1.479010 1.616507 1.411174 1.531003 1.505354 1.585002 1.403987 1.296866 1.285143 1.539816 1.174762 1.045407 1.015425 1.056069 1.272640 1.304490 1.487201 1.700754 1.975520 1.203039 1.339940 1.609372 1.283627 1.225921 1.283640 1.217873 1.169456 1.215857 1.142516 1.253237 1.365678 1.949896 2.131004 1.272405 2.175057 2.445809 2.147721 1.324625 2.297759 1.341054 1.401875 0.987678 1.123503 1.457073 1.082666 1.137064 1.061997 1.148593 1.247475 1.162292 1.304112 1.247609 1.739651 1.256569 1.169049 1.310472 1.305155 1.536599 1.281149 1.262791 1.261088 1.281671 1.107842 1.177075 1.471286 1.320798 1.132096 1.403961 1.366705 1.518977 1.630772 1.400802 1.512321 1.329356 1.483624 1.264180 1.873374 1.675045 1.557947 1.396012 1.559956 1.494653 1.814707 1.696530 1.669018 1.707816 2.026976 2.345395 2.079018 1.958842 2.343310 2.289250 1.977044 2.183130 2.267935 2.164083 2.673057 2.614971 2.067668 2.649511 2.268729 1.891515 2.646560 1.841717 1.937954 2.740331 1.981077 1.824831 2.284692 2.320245 2.408799 2.512312 2.489782 2.194357 2.715986 2.677971 2.731101 2.725444 2.800030 3.020810 3.084824 2.930729 3.054967 2.981272 3.056102 3.020646 2.956703 3.009693 2.626498 2.758257 2.903718 2.656114 2.712283 2.623537 2.769766 2.604807 2.794862 2.635962 2.660799 2.724735 2.657574 2.813628 2.618682 3.050826 2.725975 2.840570 2.951242 3.156338 2.977232 3.104121 3.356133 5.055253 5.187312 57.395598 57.403866 57.401856 57.408236 57.405721 57.408583 57.387937 57.378701 57.395053 57.392576 57.386083 80.074111 80.075396 105.847286 105.842045 6.867313660946D+02 PT3269.200S 2017-12-14T19:17:28.000+01:00 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.162375 -0.183109 -0.487726 -0.620650 0.013310 -0.251285 -0.394078 -0.525445 -0.764882 -0.378766 0.237462 -0.710226 -0.029106 -0.617090 0.233354 0.213894 0.204289 0.218042 0.171278 0.232812 0.230019 0.226736 0.219536 0.246259 0.211574 0.197277 0.217833 0.209106 0.221561 0.218819 0.314050 0.218212 0.230238 0.334329 0.304747 0.00000 -10.01131 -9.92257 -9.90972 -9.90968 -9.90080 -9.89610 -9.89448 -9.89422 -9.88517 -9.87548 -0.97617 -0.95069 -0.86446 -0.82676 -0.75568 -0.71904 -0.69055 -0.65741 -0.62230 -0.60875 -0.57435 -0.53963 -0.52823 -0.52159 -0.50997 -0.49448 -0.46994 -0.44440 -0.42180 -0.41519 -0.40181 -0.39623 -0.38599 -0.37171 -0.36560 -0.36187 -0.35466 -0.34438 -0.34344 -0.33255 -0.32182 -0.32011 -0.30334 -0.30056 -0.29461 -0.28372 -0.27793 -0.27338 -0.24430 -0.24273 -0.22687 -0.22610 -0.19931 -0.05690 -0.02761 0.00449 0.02533 0.06122 0.08454 0.08617 0.09473 0.09860 0.10686 0.11160 0.11834 0.12800 0.13254 0.13367 0.13532 0.14581 0.15220 0.15603 0.16549 0.16894 0.17310 0.17695 0.18248 0.19118 0.19446 0.19890 0.21340 0.21410 0.22267 0.23057 0.24368 0.25004 0.25340 0.26526 0.26996 0.27594 0.28188 0.29216 0.29430 0.30269 0.31024 0.32071 0.33012 0.33108 0.33863 0.35474 0.36176 0.36323 0.37816 0.38154 0.39819 0.40969 0.41782 0.43227 0.44005 0.44373 0.45126 0.46518 0.47332 0.48083 0.49178 0.50252 0.51199 0.51793 0.53857 0.54439 0.56013 0.56561 0.58065 0.58944 0.61551 0.65273 0.67970 0.72810 0.74933 0.75588 0.77238 0.78548 0.80056 0.82338 0.83896 0.85215 0.86374 0.87884 0.89463 0.91478 0.94286 0.96134 0.97434 0.98903 1.00296 1.02900 1.03972 1.05457 1.06446 1.07693 1.08225 1.09721 1.11168 1.12386 1.12838 1.14990 1.16815 1.20240 1.20858 1.22862 1.24518 1.26918 1.30518 1.33547 1.35381 1.41919 1.42821 1.52514 1.65400 1.77792 22.36563 22.40634 22.45500 22.52989 22.59239 22.61733 22.64891 22.68178 22.68408 22.69158 22.70168 31.42337 31.47757 41.53343 41.57874 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 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|35 H 1S|2S 1.13253 0.85912 0.97777 0.85925 1.32990 1.01261 1.03040 0.43291 0.29803 0.25924 1.13254 0.85916 0.97936 0.84704 1.27853 1.04227 1.05473 0.41080 0.37341 0.23830 1.15920 0.83106 0.82785 0.73222 0.96543 1.10365 1.04180 0.13129 0.38879 0.27255 1.15912 0.83134 0.82362 0.72573 0.98431 1.19747 0.96169 0.23959 0.54901 0.17217 1.17436 0.81404 0.72306 0.58759 0.89658 0.83671 0.86550 0.09530 0.00764 -0.00151 1.17435 0.81397 0.72121 0.63808 0.85046 0.87513 0.88930 0.07788 0.05523 0.14444 1.17432 0.81418 0.72369 0.63480 0.89091 0.86267 0.89531 0.17460 0.04824 0.16590 1.17426 0.81415 0.72311 0.68316 0.86738 0.87545 0.93303 0.11301 0.13947 0.20498 1.17422 0.81431 0.72194 0.71699 0.92954 0.92507 0.85952 0.24962 0.22069 0.13679 1.17430 0.81426 0.72353 0.61524 0.88903 0.84970 0.91365 0.15205 0.05175 0.19215 1.17459 0.81396 0.78896 0.29091 0.88649 0.77100 0.80300 0.05753 0.10265 0.06389 1.17426 0.81436 0.72451 0.68790 0.90449 0.88700 0.90795 0.20881 0.17205 0.21623 1.17450 0.81411 0.76086 0.44695 0.91301 0.75192 0.89928 -0.03324 0.22828 0.07449 1.17446 0.81427 0.75488 0.59453 0.93123 0.76280 0.91334 0.14571 0.27874 0.22669 1.17452 0.81444 0.79479 0.13630 0.83816 0.77636 0.86225 0.14477 0.15161 0.03609 0.51369 0.27322 0.51581 0.28732 0.51344 0.26814 0.51446 0.32625 0.51012 0.24358 0.50887 0.27042 0.51184 0.26440 0.51238 0.27338 0.50919 0.24997 0.51506 0.27282 0.51364 0.29192 0.51060 0.27513 0.51117 0.28460 0.51109 0.26920 0.51576 0.27510 0.49521 0.19910 0.51318 0.27130 0.51250 0.26415 0.48700 0.16661 0.49261 0.19705 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.191742 -0.216141 -0.453837 -0.644035 0.000727 -0.240039 -0.384637 -0.527998 -0.748698 -0.375659 0.247027 -0.697554 -0.030169 -0.596655 0.270701 0.213085 0.196868 0.218411 0.159292 0.246305 0.220701 0.223759 0.214245 0.240832 0.212119 0.194443 0.214267 0.204230 0.219712 0.209141 0.305687 0.215529 0.223358 0.346388 0.310338 0.00000 -2.23311713e-01 1.15758053e+00 2.41841448e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5676 2.9423 6.1470 6.8385 -85.9695 -98.9111 -90.1859 4.0806 17.5982 -5.0575 5.7193 -7.2223 1.5030 4.0806 17.5982 -5.0575 68.6606 -27.7823 21.9469 1.3337 -3.8314 59.9588 9.4285 -8.7046 -0.0840 -13.9244 -2612.9013 -2232.5533 -499.4400 21.6754 238.4190 -63.3613 0.1170 55.1260 11.3843 -923.1366 -558.3502 -464.9926 -5.7909 24.8403 2.6962 0 -690.2269578 8.077E-9 1.05E-5 4.2521746,-5.3696013,1.1174267,3.0338178,13.0838281,-3.7601283 C01 [X(C11H20N2O2)] -0.2233117 1.1575805 2.4184145 @ 0.000002954 -0.000001280 -0.000020098 0.000000276 -0.000001699 0.000006835 -0.000013550 0.000025982 0.000045197 -0.000025014 -0.000030845 -0.000021489 -0.000006718 0.000003779 -0.000019011 0.000006966 -0.000007314 0.000020652 -0.000001573 -0.000004114 0.000002740 0.000005053 -0.000002798 0.000002487 -0.000001639 0.000002853 0.000008793 0.000001526 0.000006687 -0.000001039 -0.000007043 -0.000017302 0.000012470 -0.000008678 -0.000009392 -0.000004095 -0.000002838 -0.000002071 -0.000007012 0.000016580 -0.000000036 0.000016011 0.000035399 0.000021841 -0.000015320 0.000002079 -0.000001191 -0.000001001 0.000000566 0.000008767 -0.000010593 0.000002443 -0.000004788 -0.000001224 0.000002143 -0.000003820 -0.000000867 0.000003184 0.000002840 0.000001357 0.000001705 -0.000002790 0.000004876 -0.000000190 -0.000004931 -0.000002122 -0.000006026 0.000004964 -0.000001013 0.000004379 -0.000001775 -0.000004728 0.000000362 -0.000003139 -0.000003911 -0.000004917 -0.000001270 -0.000001480 0.000006133 0.000000895 -0.000005547 -0.000001284 0.000000694 0.000005945 -0.000005138 0.000004772 -0.000006070 0.000001657 0.000006180 0.000006261 -0.000005681 -0.000002758 -0.000006773 -0.000013046 -0.000002002 0.000002932 -0.000004004 -0.000005228 -0.000013267 0.000012291 0.000005312 -0.000000737 0.000001644 0.000014979 0.000010842 192.1298999999999 AuxInfo=1/0/N:12,14,9,10,13,7,8,5,6,11,15,4,3,1,2/CRV:2.3,5.3,10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s6;s10;s8;s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;s13;s3;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000233155 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,14,9,10,13,7,8,5,6,11,15,4,3,1,2/CRV:2.3,5.3,10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s6;s10;s8;s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;s13;s3;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24631.inp" -scrdir="/scratch/" chk=000233155-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 000233155 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000074 0.000020 0.028330 0.005288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.347881e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.8628448481 190 440 190 58 58 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 35 35 35 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 0 192.1298999999999 AuxInfo=1/0/N:12,14,9,10,13,7,8,5,6,11,15,4,3,1,2/CRV:2.3,5.3,10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s6;s10;s8;s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;s13;s3;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966065 0.000000 2.351234 2.385533 0.000000 4.261845 2.331987 2.343764 0.000000 3.340539 5.029110 3.320832 5.523359 0.000000 2.463648 4.486570 2.477278 4.786638 1.575167 0.000000 4.157931 4.905395 3.280140 5.045807 1.554346 2.590230 0.000000 2.864874 5.514687 3.719096 5.977745 2.612239 1.557683 3.970404 0.000000 3.259311 5.074495 4.015235 6.169052 1.546881 2.599117 2.569416 3.201209 0.000000 5.527653 6.167056 4.782626 6.359568 2.603977 3.976700 1.547419 5.165248 3.180126 0.000000 1.254983 3.027072 1.416885 3.686027 2.575583 1.541710 3.190029 2.523086 3.045953 4.675077 0.000000 6.589472 6.618326 5.395486 6.474538 3.971995 5.137257 2.570494 6.468128 4.610817 1.544200 5.652487 0.000000 4.360879 6.917688 4.934264 7.159830 3.120357 2.562010 4.429566 1.513536 3.875135 5.336220 3.890971 6.659107 0.000000 5.249009 7.965443 6.133287 8.414221 3.888106 3.697815 5.278114 2.551455 4.279822 5.921191 4.975790 7.337138 1.356958 0.000000 2.968030 1.253012 1.434785 1.396564 4.555245 3.857297 4.321685 5.011631 4.980439 5.695279 2.547670 6.087980 6.313854 7.480664 0.000000 4.229390 6.110537 4.257825 6.454898 1.111090 2.146946 2.163329 2.703021 2.164355 2.754842 3.484374 4.178153 2.622437 3.203381 5.569423 0.000000 3.296941 4.856164 2.544113 4.604247 2.171496 1.113124 2.687161 2.174895 3.521166 4.074801 2.174332 5.022255 2.763826 4.048766 3.974409 2.486478 0.000000 3.829578 4.005284 2.789288 4.310195 2.195687 2.932339 1.109391 4.412361 2.784791 2.176349 2.958623 2.820584 5.161798 6.063475 3.541776 3.087930 3.143551 0.000000 4.560638 5.162334 3.222750 4.794512 2.187540 2.705957 1.113744 4.107739 3.519400 2.165125 3.408311 2.740912 4.438349 5.441051 4.335922 2.550119 2.329454 1.784538 0.000000 2.650107 5.539800 4.141416 6.413173 2.880721 2.190000 4.363299 1.103144 2.891678 5.455571 2.764349 6.851831 2.169463 2.697149 5.281199 3.068897 3.091025 4.690829 4.744941 0.000000 2.909748 5.476832 3.733166 5.786813 3.548763 2.171499 4.748508 1.109930 4.166762 6.067448 2.678502 7.268646 2.150110 3.209674 4.926162 3.727657 2.506203 5.069117 4.732904 1.766599 0.000000 3.240617 5.556617 4.531489 6.773363 2.207216 2.819921 3.537196 2.844993 1.103666 4.172937 3.313728 5.652861 3.488987 3.665839 5.524084 2.533492 3.848345 3.809534 4.369223 2.222336 3.806809 0.000000 4.330600 5.887531 4.927374 6.971572 2.193651 3.553561 2.826602 4.141994 1.104274 2.853021 4.092969 4.288799 4.549530 4.747804 5.832531 2.489712 4.348424 3.128974 3.864333 3.833624 5.169025 1.779164 0.000000 2.788225 4.204961 3.616992 5.582265 2.205496 2.921956 2.840053 3.698612 1.105078 3.586164 2.777862 4.813860 4.666681 5.190037 4.316114 3.099279 3.869301 2.602197 3.814155 3.321339 4.485695 1.780030 1.789779 0.000000 5.572735 6.242958 5.190427 6.804985 2.882299 4.382900 2.185447 5.464757 2.875264 1.106759 4.932102 2.175271 5.727678 6.155677 5.987632 3.124716 4.727610 2.508615 3.086491 5.535555 6.427814 3.868884 2.252639 3.196086 0.000000 6.042060 7.041208 5.430043 7.152479 2.795606 4.172964 2.179671 5.132886 3.494191 1.109297 5.172117 2.183345 4.984526 5.423063 6.497749 2.484618 4.192250 3.090256 2.542907 5.479639 6.089237 4.307849 3.090630 4.170988 1.775254 0.000000 6.441737 6.019158 5.142885 5.929602 4.311595 5.360203 2.832708 6.795608 4.797401 2.198316 5.570717 1.106408 7.208148 7.966621 5.589330 4.765000 5.308487 2.631421 3.084329 7.121005 7.526049 5.891949 4.557410 4.743536 2.544377 3.109440 0.000000 6.872819 6.866633 5.406623 6.347704 4.267292 5.206830 2.841627 6.547063 5.204938 2.200237 5.804944 1.106796 6.643796 7.423422 6.155672 4.380350 4.853867 3.208130 2.553585 7.093282 7.256012 6.201936 5.033364 5.464005 3.104012 2.546669 1.786983 0.000000 7.548480 7.612203 6.477047 7.542190 4.797341 6.084733 3.534855 7.328963 5.275377 2.202780 6.665050 1.105324 7.399222 7.937828 7.147948 4.863083 6.008281 3.826442 3.767430 7.657880 8.192201 6.283096 4.749214 5.537433 2.516919 2.534358 1.786195 1.786746 0.000000 4.952503 7.231602 5.042285 7.117373 3.464173 2.856032 4.485914 2.228392 4.540933 5.377688 4.255154 6.541947 1.103205 2.120694 6.460202 2.882729 2.605565 5.297711 4.228076 3.131326 2.607140 4.360929 5.167184 5.322469 5.959673 4.950787 7.153500 6.346892 7.294134 0.000000 3.224507 3.221874 1.023073 2.494023 3.273450 2.535981 2.945635 3.904697 4.293870 4.418698 2.081495 4.880797 4.876638 6.136067 2.105613 4.070465 2.185954 2.634045 2.568306 4.533919 3.972076 4.908712 5.106260 4.086546 5.023878 5.000633 4.717358 4.713477 5.982816 4.773419 0.000000 6.310299 8.963761 7.029464 9.273306 4.662710 4.585771 5.922796 3.547610 5.147073 6.395986 5.953722 7.752179 2.146423 1.095987 8.413322 3.805895 4.765630 6.810495 5.993470 3.789798 4.130387 4.601658 5.471587 6.124882 6.687715 5.734672 8.490173 7.766973 8.264028 2.463937 6.923252 0.000000 5.143076 7.981090 6.404511 8.723722 4.127284 4.037974 5.622510 2.821344 4.112695 6.229647 5.115572 7.722834 2.144343 1.097116 7.662847 3.590999 4.632345 6.301890 5.973177 2.511543 3.506192 3.277233 4.549397 4.969809 6.275688 5.815707 8.284207 7.950666 8.292679 3.110011 6.564043 1.868114 0.000000 4.973582 2.543850 3.272755 1.018243 6.418099 5.744318 5.879764 6.918719 6.945948 7.111756 4.555483 7.113905 8.143190 9.380957 2.064695 7.386273 5.612572 5.048454 5.682769 7.285338 6.708459 7.562788 7.712116 6.258623 7.491447 7.969920 6.451577 7.023668 8.143495 8.128028 3.489877 10.260177 9.646452 0.000000 4.654679 3.242288 2.552067 1.018561 5.621312 4.769393 5.134587 5.921085 6.487225 6.470774 3.903652 6.549507 6.971435 8.282321 2.130945 6.437015 4.362172 4.576330 4.670904 6.512598 5.656348 7.073063 7.303647 6.051764 7.060026 7.156836 6.124260 6.256956 7.632905 6.782541 2.367860 9.068604 8.708946 1.752966 0.000000 C11H20N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:12,14,9,10,13,7,8,5,6,11,15,4,3,1,2/CRV:2.3,5.3,10.3,11.3,14.1,15.1/rA:35O1O1NNCCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s6;s10;s8;s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;s13;s3;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5640989 0.3876278 0.2680203 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= 8515 NPrTT= 42570 LenC2= 7819 LenP2D= 25481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.15D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.745480635374 -689.407241805101 0.338238830273 -690.016030487319 -0.608788682217 -690.142617725256 -0.126587237937 -690.204338220798 -0.061720495542 -690.225950268856 -0.021612048058 -690.226740682326 -0.000790413470 -690.226903737841 -0.000163055514 -690.226913280893 -0.000009543052 -690.226949283210 -0.000036002317 -690.226946417674 0.000002865535 -690.226949843196 -0.000003425522 -690.226949843800 -0.000000000603 -690.226949905597 -0.000000061797 -690.226949910103 -0.000000004506 -690.226949910277 -0.000000000173 -690.226949910308 -0.000000000032 -690.226949910312 -0.000000000003 -690.226949910 18 6.867313865321e+02 -3.660550863160e+03 1.257729681869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123621. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.94D+02 6.80D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 5.61D+01 2.07D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 1.53D-01 4.74D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 5.22D-05 7.70D-04. 49 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 4.08D-09 5.20D-06. 4 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 2.18D-13 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 473 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.072 -8.415 125.438 7.531 -9.036 123.697 258.618 -10.718 183.211 16.210 -34.394 247.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2106.700S 2017-12-14T19:26:19.000+01:00 -18.74383 -18.74228 -14.04704 -14.03297 -10.04423 -10.01131 -9.92257 -9.90972 -9.90968 -9.90080 -9.89610 -9.89448 -9.89422 -9.88517 -9.87548 -0.97617 -0.95069 -0.86446 -0.82676 -0.75568 -0.71904 -0.69055 -0.65741 -0.62230 -0.60875 -0.57435 -0.53963 -0.52823 -0.52158 -0.50997 -0.49448 -0.46994 -0.44440 -0.42179 -0.41519 -0.40181 -0.39623 -0.38599 -0.37171 -0.36560 -0.36187 -0.35466 -0.34438 -0.34344 -0.33255 -0.32182 -0.32011 -0.30334 -0.30056 -0.29461 -0.28372 -0.27793 -0.27338 -0.24429 -0.24273 -0.22687 -0.22610 -0.19931 -0.05690 -0.02761 0.00449 0.02533 0.06122 0.08455 0.08617 0.09473 0.09860 0.10686 0.11160 0.11835 0.12800 0.13254 0.13367 0.13532 0.14581 0.15220 0.15603 0.16549 0.16894 0.17310 0.17695 0.18248 0.19118 0.19446 0.19890 0.21340 0.21410 0.22267 0.23057 0.24368 0.25005 0.25340 0.26527 0.26996 0.27594 0.28188 0.29216 0.29430 0.30269 0.31025 0.32071 0.33012 0.33108 0.33863 0.35475 0.36176 0.36322 0.37815 0.38154 0.39819 0.40970 0.41782 0.43227 0.44005 0.44373 0.45126 0.46518 0.47331 0.48084 0.49178 0.50251 0.51199 0.51793 0.53856 0.54439 0.56013 0.56561 0.58066 0.58944 0.61550 0.65273 0.67970 0.72811 0.74933 0.75588 0.77238 0.78548 0.80057 0.82338 0.83896 0.85215 0.86374 0.87884 0.89463 0.91478 0.94286 0.96134 0.97434 0.98904 1.00296 1.02900 1.03972 1.05456 1.06446 1.07693 1.08225 1.09721 1.11169 1.12387 1.12838 1.14990 1.16816 1.20240 1.20859 1.22862 1.24519 1.26918 1.30518 1.33547 1.35380 1.41919 1.42821 1.52514 1.65400 1.77792 22.36563 22.40634 22.45500 22.52989 22.59239 22.61733 22.64891 22.68178 22.68408 22.69158 22.70168 31.42338 31.47757 41.53343 41.57874 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.191742 -0.216134 -0.453828 -0.644038 0.000621 -0.239933 -0.384610 -0.528076 -0.748646 -0.375647 0.247033 -0.697562 -0.030176 -0.596614 0.270683 0.213091 0.196854 0.218412 0.159289 0.246320 0.220705 0.223751 0.214237 0.240823 0.212117 0.194439 0.214269 0.204228 0.219715 0.209139 0.305683 0.215518 0.223352 0.346390 0.310337 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 O O N N C C C C C C C C C C C -0.191742 -0.216134 -0.148145 0.012690 0.213712 -0.043079 -0.006910 -0.061052 -0.069835 0.030909 0.247033 -0.059350 0.178963 -0.157744 0.270683 0.00000 2.02823072e-01 1.13175699e+00 -2.43239857e+00 1.70072319e+02 -8.41454418e+00 1.25437567e+02 7.53100522e+00 -9.03610375e+00 1.23696601e+02 -8.5519 -5.7888 -0.0008 -0.0006 -0.0005 7.6256 18.7843 31.8108 34.6691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6157 31.7770 34.5453 50.5016 58.1171 66.4030 89.7905 106.3493 132.2127 144.0431 180.3425 196.7253 210.7277 238.6153 241.9378 290.0492 303.2362 335.7354 362.7214 389.3277 429.4079 434.3773 462.7704 502.3959 551.8797 561.8128 595.1530 635.4280 691.2739 710.1579 742.2909 772.0013 796.7785 856.6543 874.4311 892.3296 914.0377 929.3456 936.5939 948.0911 971.4211 997.6771 1008.3483 1040.3948 1054.8022 1057.9315 1075.5131 1089.2065 1107.6998 1129.9503 1160.6229 1174.7652 1209.7466 1232.2305 1246.6357 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1.0803 1.0831 1.0378 1.0615 1.0675 1.0365 1.0920 1.1001 1.0852 1.1010 1.0992 1.0891 1.0995 1.0974 1.0711 1.1147 1.0702 1.0514 1.1040 0.0008 0.0037 0.0025 0.0050 0.0043 0.0060 0.0114 0.0250 0.0353 0.0366 0.0656 0.0479 0.0410 0.0423 0.1040 0.1443 0.2353 0.1983 0.1765 0.1983 0.2361 0.1679 0.3918 0.3985 0.2140 0.5285 0.2468 0.3757 1.6718 1.9239 0.3626 1.5205 1.0413 0.5639 0.9506 1.1603 0.8740 1.0490 1.2395 0.7414 1.0734 0.7658 0.7280 1.4974 1.3175 1.7625 1.0073 2.0701 1.2794 1.8658 2.0203 1.7114 1.1772 1.2288 1.1759 1.2647 1.2116 1.7238 1.4119 1.3053 1.3151 1.4692 1.6349 1.6722 1.3780 1.3948 2.2066 1.5460 1.3626 1.3469 1.3621 1.3598 1.3475 1.3768 1.3836 1.8393 7.9292 7.7372 11.6891 5.3729 5.4995 5.6039 5.3966 5.5287 5.5674 5.4623 5.7994 5.9674 5.9720 6.1102 6.1143 6.0653 6.1598 6.1638 6.0283 6.7043 7.8192 7.7173 8.8226 8.1799 1.3025 8.7577 1.3036 0.2384 0.4992 0.1482 2.7363 3.6716 0.2099 0.2112 0.6539 0.1779 0.1767 0.4824 1.6085 3.9023 1.0486 1.8696 18.7678 3.3694 75.2945 2.3957 7.8511 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