Gaussian 09 GINC-KIMIK2019 CBGUSER 000077992 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:16,17,7,14,9,13,6,15,5,11,8,12,10,18,4,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s2s8s9;s8;s2s11;s11;s12;s13;s3;s14s15;s1s4s15;s5;s6;s6;s7;s7;s9;s9;s2;s3;s13;s14;s16;s16;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18285.inp" -scrdir="/scratch/" chk=000077992.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077992 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 16 16 17 18 10 12 26 5 16 27 18 34 35 6 7 19 8 20 21 9 22 23 10 11 10 24 25 12 13 14 15 28 17 29 17 18 30 31 32 33 1.2433 1.3653 1.3787 1.0108 1.4622 1.4547 1.0194 1.3916 1.0115 1.0153 1.549 1.5474 1.0994 1.492 1.098 1.0962 1.5416 1.097 1.0988 1.379 1.4234 1.4859 1.0966 1.0954 1.3993 1.4096 1.3995 1.3995 1.0817 1.3976 1.085 1.3931 1.4548 1.0941 1.0951 1.0952 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 5 5 16 18 18 34 3 3 3 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 6 6 10 7 7 7 10 10 24 2 2 8 8 8 12 2 2 11 11 11 15 12 12 17 13 13 17 3 3 3 30 30 31 14 14 15 1 1 4 2 2 2 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 12 26 26 16 27 27 34 35 35 6 7 19 7 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 11 11 10 24 25 24 25 25 8 9 9 12 13 13 11 14 14 15 28 28 17 29 29 17 18 18 30 31 32 31 32 32 15 33 33 4 15 15 109.6886 125.3897 124.9216 110.7473 110.2712 109.625 126.19 119.1721 114.6376 110.2247 109.9435 108.9739 111.6616 109.0041 106.9393 110.9789 110.571 110.73 108.1601 108.5082 107.7854 112.0163 110.5982 109.3507 108.9234 109.024 106.7775 122.3343 130.2692 107.3853 109.8388 109.4005 109.7803 109.026 111.0487 107.7027 108.542 124.9751 126.4656 106.9483 134.3798 118.6718 107.4343 129.9891 122.5766 119.2886 116.5439 124.1675 117.652 121.4021 120.9459 120.7819 119.4908 119.7272 112.6775 108.6677 112.0494 106.6736 109.5675 106.8929 121.0289 117.9503 121.0208 120.8848 121.3967 117.7124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 26 26 10 10 26 26 16 16 16 27 27 27 5 5 5 27 27 27 34 34 35 35 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 5 5 20 20 21 21 5 5 5 22 22 22 23 23 23 6 6 11 11 6 6 10 10 7 7 24 24 25 25 8 8 13 13 8 8 12 12 2 2 11 11 11 11 28 28 12 12 29 29 13 13 18 18 13 13 17 17 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 8 9 8 9 11 14 11 14 6 7 19 6 7 19 30 31 32 30 31 32 1 15 1 15 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 11 10 11 10 11 10 24 25 10 24 25 10 24 25 2 9 2 9 12 13 12 13 2 8 2 8 2 8 2 14 2 14 15 28 15 28 17 29 17 29 17 18 17 18 15 33 15 33 14 33 14 33 1 4 1 4 0.3443 178.9085 -179.5348 -0.9706 -0.1327 179.8206 179.7471 -0.2997 60.4319 -176.0531 -59.1483 -61.0869 62.4281 179.333 -72.6548 169.3499 51.4608 49.2436 -68.7517 173.3591 179.7562 0.6467 -0.4308 -179.5402 167.6845 47.6554 -71.7429 45.1741 -74.8549 165.7468 -72.7537 167.2173 47.819 176.6918 54.978 -62.3333 -60.637 177.6492 60.3379 58.5222 -63.1916 179.4971 -17.087 164.296 104.3669 -74.2501 -138.9662 42.4168 43.1102 -76.5256 165.4889 165.7798 46.144 -71.8415 -78.0534 162.3107 44.3253 -179.307 2.156 -0.4127 -178.9498 179.1038 -0.7768 0.3283 -179.5523 166.5415 -15.1512 -73.5944 104.7129 44.9182 -136.7745 -0.1222 179.9203 179.7805 -0.177 -179.9875 -0.0555 0.1427 -179.9253 -179.8567 0.0935 0.0904 -179.9594 -0.0293 179.9084 -179.9557 -0.018 0.0295 179.9758 -179.921 0.0253 -0.0589 179.9964 -179.9965 0.0589 -179.0428 0.0619 0.8956 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 10153 NPrTT= 51789 LenC2= 9048 LenP2D= 29704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.08D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00359 0.00553 0.00567 0.00874 0.01348 0.01511 0.01739 0.01803 0.01888 0.01938 0.01953 0.02014 0.02022 0.02042 0.02082 0.02097 0.02107 0.02131 0.02148 0.02223 0.02952 0.03142 0.03954 0.04416 0.04836 0.04883 0.05331 0.05668 0.05911 0.06079 0.06823 0.07689 0.08116 0.08257 0.09029 0.09190 0.09761 0.11523 0.12267 0.14512 0.15242 0.15983 0.15998 0.16000 0.16006 0.16008 0.16057 0.16161 0.18380 0.19040 0.20005 0.22518 0.23513 0.23674 0.23963 0.24453 0.24706 0.24751 0.25028 0.25803 0.26962 0.27913 0.28130 0.32396 0.32770 0.33389 0.33741 0.33875 0.33943 0.34021 0.34099 0.34124 0.34143 0.34213 0.34279 0.35037 0.35227 0.35434 0.36257 0.37448 0.37775 0.39431 0.40190 0.40513 0.42264 0.43614 0.44565 0.45181 0.45254 0.45819 0.45908 0.46263 0.46537 0.47094 0.48891 0.49888 0.76291 0.92620 RFO step: Lambda=-8.46076277D-07. 1 2 0.00120581 0.00000084 0.00000110 0.00000095 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 R37 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 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 2.40498 2.66217 2.64211 1.92363 2.79597 2.78690 1.94571 2.62536 1.92072 1.92536 2.95965 2.93007 2.09855 2.85371 2.10190 2.09424 2.93310 2.08707 2.09742 2.63425 2.74321 2.84153 2.09842 2.09542 2.72862 2.67497 2.66767 2.67621 2.07296 2.65515 2.07020 2.70284 2.84493 2.11030 2.08814 2.09016 2.06831 1.90782 2.18568 2.18967 2.03464 1.94352 1.96049 2.15935 2.04565 2.07813 1.99828 1.90344 1.86479 1.92854 1.88116 1.88325 1.93383 1.89166 1.91455 1.93271 1.93246 1.85667 1.96322 1.89105 1.90016 1.92388 1.90737 1.87597 2.13778 2.27609 1.86931 1.90867 1.91199 1.91603 1.92626 1.94351 1.85677 1.90695 2.17856 2.19756 1.87134 2.33565 2.07619 1.86935 2.28366 2.13017 2.08651 2.07037 2.12629 2.05351 2.12404 2.10564 2.09501 2.16093 2.02725 2.01536 1.90813 1.90452 1.88062 1.87557 1.87466 2.12496 2.11396 2.04426 2.09615 2.13190 2.05513 0.00121 3.12806 3.13913 -0.01721 -0.00098 3.13696 -3.13889 -0.00095 1.13396 -2.97859 -0.94730 -1.14665 1.02398 3.05527 -1.09667 3.06305 1.01742 1.17597 -0.94750 -2.99313 3.12909 -0.01157 -0.00167 3.14086 2.96177 0.83783 -1.18256 0.80454 -1.31941 2.94339 -1.24937 2.90987 0.88949 2.97661 0.84537 -1.18986 -1.09549 3.05645 1.02123 0.95713 -1.17411 3.07385 -0.29337 2.84782 1.80629 -1.33570 -2.42178 0.71941 0.77677 -1.33643 2.91387 2.88932 0.77612 -1.25676 -1.33582 2.83417 0.80128 3.14034 0.01369 -0.00093 -3.12758 -3.14091 -0.00014 0.00032 3.14110 2.90902 -0.24976 -1.26964 1.85476 0.78844 -2.37034 0.00040 -3.13793 -3.14052 0.00433 3.14114 0.00511 -0.00134 -3.13737 -3.14091 0.00167 -0.00344 3.13914 -0.00231 3.14102 3.13354 -0.00631 -0.00036 -3.14158 3.14026 -0.00097 0.00325 -3.13870 -3.13995 0.00128 3.11907 -0.02348 -0.02084 3.11979 -0.00006 0.00007 -0.00027 -0.00003 -0.00008 -0.00001 -0.00007 0.00001 -0.00010 -0.00007 0.00005 0.00008 -0.00001 -0.00011 -0.00001 -0.00003 -0.00001 -0.00004 -0.00006 -0.00018 -0.00007 -0.00006 -0.00004 -0.00004 -0.00012 -0.00008 -0.00001 0.00001 -0.00006 -0.00016 -0.00002 0.00010 0.00005 -0.00007 -0.00008 0.00000 -0.00001 0.00001 -0.00007 0.00006 -0.00010 0.00006 0.00001 -0.00021 0.00008 0.00013 -0.00005 0.00006 0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00005 0.00002 0.00005 0.00001 -0.00002 -0.00002 -0.00006 -0.00006 0.00011 -0.00003 0.00001 0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00003 0.00011 -0.00008 -0.00005 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00017 -0.00014 -0.00004 -0.00014 0.00018 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00005 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00007 -0.00006 -0.00006 -0.00012 0.00008 -0.00015 0.00000 -0.00008 0.00011 -0.00006 0.00000 0.00008 0.00002 0.00024 0.00008 -0.00009 0.00018 -0.00008 0.00000 0.00017 0.00001 -0.00007 0.00009 0.00003 -0.00009 -0.00005 -0.00003 -0.00020 0.00021 0.00016 -0.00017 0.00002 -0.00013 0.00002 0.00001 -0.00025 -0.00005 0.00014 -0.00014 -0.00003 -0.00010 -0.00009 0.00018 0.00048 0.00008 -0.00023 0.00037 0.00016 -0.00045 0.00002 0.00031 0.00022 0.00007 -0.00013 -0.00055 0.00052 0.00003 -0.00029 -0.00017 -0.00035 0.00024 0.00005 -0.00004 -0.00001 -0.00023 0.00018 0.00005 -0.00004 0.00017 -0.00013 0.00005 -0.00025 0.00008 0.00005 -0.00019 0.00026 0.00005 0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00012 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0.01701 0.01709 0.01611 0.01619 0.00027 -0.00025 0.00068 0.00003 0.00050 -0.00008 0.00027 -0.00012 -0.00004 0.00012 -0.00058 -0.00046 0.00018 -0.00017 0.00020 0.00008 -0.00029 0.00006 0.00025 0.00007 0.00005 0.00019 0.00015 0.00015 0.00055 -0.00033 -0.00029 0.00018 0.00010 0.00043 0.00000 -0.00021 0.00036 0.00023 -0.00010 0.00025 0.00006 0.00016 0.00047 -0.00063 -0.00053 -0.00041 0.00040 0.00041 -0.00071 0.00024 0.00005 -0.00081 -0.00069 0.00007 0.00026 0.00120 -0.00073 -0.00010 0.00031 0.00019 0.00069 -0.00035 0.00029 0.00012 -0.00014 0.00021 -0.00026 -0.00025 0.00017 -0.00029 0.00012 0.00006 0.00039 -0.00045 -0.00008 0.00052 -0.00045 0.00005 0.00012 -0.00020 0.00002 -0.00003 0.00001 -0.00034 0.00031 0.00003 -0.00002 0.00072 -0.00072 -0.00013 0.00061 -0.00048 0.00004 0.00043 -0.00047 0.00031 -0.00055 -0.00038 0.00067 -0.00031 0.00029 0.00006 -0.00017 0.00011 -0.00009 -0.00008 0.00017 -0.00047 -0.00231 -0.00086 -0.00269 0.00009 -0.00088 0.00047 -0.00050 -0.00079 -0.00129 -0.00066 -0.00046 -0.00097 -0.00034 0.00199 0.00133 0.00151 0.00128 0.00062 0.00080 -0.00852 -0.00817 -0.00150 -0.00115 0.00121 0.00150 0.00180 0.00220 0.00248 0.00279 0.00055 0.00084 0.00114 0.00032 -0.00022 0.00008 -0.00016 -0.00070 -0.00039 0.00091 0.00037 0.00068 -0.00347 -0.00337 -0.00395 -0.00385 -0.00383 -0.00373 -0.00124 -0.00142 -0.00085 -0.00075 -0.00093 -0.00035 -0.00108 -0.00126 -0.00068 0.00074 0.00259 0.00066 0.00251 -0.00068 -0.00078 -0.00060 -0.00070 0.00216 0.00003 0.00263 0.00050 0.00235 0.00021 0.00031 0.00118 0.00039 0.00126 -0.00029 0.00277 -0.00040 0.00266 0.00025 0.00010 -0.00084 -0.00099 -0.00081 0.00017 -0.00396 -0.00299 -0.00042 -0.00076 -0.00026 -0.00061 0.00125 0.00158 0.00035 0.00068 -0.01695 -0.01730 -0.01601 -0.01636 0.00015 -0.00016 0.00053 0.00004 0.00043 0.00002 0.00021 -0.00012 0.00004 0.00014 -0.00034 -0.00039 0.00009 0.00001 0.00011 0.00007 -0.00011 0.00007 0.00018 0.00016 0.00008 0.00010 0.00010 0.00012 0.00035 -0.00012 -0.00014 0.00001 0.00012 0.00030 0.00001 -0.00019 0.00012 0.00019 0.00004 0.00012 0.00003 0.00006 0.00039 -0.00045 -0.00006 -0.00033 0.00017 0.00077 -0.00056 -0.00022 0.00007 -0.00050 -0.00047 0.00014 0.00014 0.00066 -0.00021 -0.00007 0.00002 0.00002 0.00034 -0.00011 0.00034 0.00008 -0.00015 -0.00002 -0.00008 -0.00020 0.00013 -0.00012 -0.00001 0.00011 0.00014 -0.00037 -0.00004 0.00034 -0.00020 0.00010 0.00013 -0.00024 0.00007 -0.00006 0.00000 -0.00022 0.00019 0.00002 -0.00001 0.00033 -0.00032 -0.00014 0.00039 -0.00025 0.00004 0.00010 -0.00014 0.00032 -0.00026 -0.00039 0.00033 -0.00009 0.00009 0.00009 -0.00049 0.00039 -0.00004 0.00021 -0.00017 -0.00014 -0.00117 0.00002 -0.00101 0.00006 -0.00003 -0.00011 -0.00019 -0.00061 -0.00076 -0.00050 -0.00048 -0.00063 -0.00036 0.00089 0.00044 0.00070 0.00052 0.00007 0.00033 -0.00018 0.00009 -0.00014 0.00013 0.00013 0.00027 0.00043 0.00062 0.00077 0.00092 -0.00033 -0.00018 -0.00003 0.00056 0.00030 0.00058 0.00039 0.00013 0.00041 0.00102 0.00077 0.00104 -0.00166 -0.00108 -0.00187 -0.00129 -0.00177 -0.00119 -0.00063 -0.00074 -0.00037 -0.00031 -0.00042 -0.00005 -0.00061 -0.00072 -0.00036 0.00062 0.00166 0.00016 0.00120 -0.00064 -0.00091 -0.00013 -0.00040 0.00087 -0.00033 0.00109 -0.00011 0.00103 -0.00016 0.00004 0.00012 0.00027 0.00035 0.00004 0.00014 -0.00026 -0.00016 -0.00010 -0.00006 -0.00019 -0.00015 0.00004 0.00008 -0.00006 -0.00002 -0.00004 0.00001 -0.00008 -0.00003 0.00012 0.00007 0.00008 0.00003 0.00007 -0.00021 0.00011 -0.00017 2.40513 2.66201 2.64263 1.92367 2.79640 2.78693 1.94592 2.62524 1.92076 1.92550 2.95931 2.92969 2.09864 2.85373 2.10201 2.09431 2.93298 2.08714 2.09760 2.63440 2.74330 2.84164 2.09852 2.09554 2.72897 2.67485 2.66754 2.67622 2.07307 2.65545 2.07021 2.70265 2.84505 2.11049 2.08818 2.09028 2.06834 1.90789 2.18607 2.18923 2.03458 1.94319 1.96066 2.16012 2.04510 2.07792 1.99835 1.90294 1.86431 1.92868 1.88130 1.88391 1.93362 1.89159 1.91457 1.93273 1.93280 1.85656 1.96356 1.89113 1.90001 1.92386 1.90730 1.87577 2.13791 2.27597 1.86930 1.90877 1.91213 1.91566 1.92622 1.94384 1.85657 1.90705 2.17869 2.19732 1.87141 2.33559 2.07619 1.86913 2.28385 2.13020 2.08650 2.07070 2.12597 2.05337 2.12443 2.10539 2.09505 2.16103 2.02710 2.01567 1.90787 1.90414 1.88095 1.87549 1.87475 2.12505 2.11347 2.04466 2.09611 2.13211 2.05497 0.00107 3.12689 3.13915 -0.01821 -0.00092 3.13693 -3.13900 -0.00114 1.13335 -2.97936 -0.94779 -1.14713 1.02335 3.05491 -1.09577 3.06349 1.01812 1.17649 -0.94743 -2.99280 3.12890 -0.01148 -0.00181 3.14100 2.96189 0.83810 -1.18213 0.80516 -1.31864 2.94432 -1.24970 2.90969 0.88946 2.97717 0.84567 -1.18928 -1.09510 3.05659 1.02164 0.95815 -1.17335 3.07489 -0.29503 2.84674 1.80442 -1.33699 -2.42355 0.71822 0.77614 -1.33717 2.91350 2.88901 0.77570 -1.25682 -1.33643 2.83344 0.80093 3.14097 0.01536 -0.00076 -3.12638 -3.14155 -0.00105 0.00019 3.14070 2.90989 -0.25009 -1.26855 1.85466 0.78947 -2.37050 0.00044 -3.13781 -3.14025 0.00468 3.14118 0.00524 -0.00160 -3.13754 -3.14101 0.00161 -0.00363 3.13899 -0.00227 3.14110 3.13348 -0.00633 -0.00040 -3.14158 3.14018 -0.00100 0.00337 -3.13862 -3.13988 0.00132 3.11914 -0.02370 -0.02074 3.11962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000053 0.005495 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.701305e-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 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 16 16 17 18 10 12 26 5 16 27 18 34 35 6 7 19 8 20 21 9 22 23 10 11 10 24 25 12 13 14 15 28 17 29 17 18 30 31 32 33 1.2727 1.4088 1.3981 1.0179 1.4796 1.4748 1.0296 1.3893 1.0164 1.0189 1.5662 1.5505 1.1105 1.5101 1.1123 1.1082 1.5521 1.1044 1.1099 1.394 1.4516 1.5037 1.1104 1.1088 1.4439 1.4155 1.4117 1.4162 1.097 1.405 1.0955 1.4303 1.5055 1.1167 1.105 1.1061 1.0945 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 10 12 5 5 16 18 18 34 3 3 3 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 6 6 10 7 7 7 10 10 24 2 2 8 8 8 12 2 2 11 11 11 15 12 12 17 13 13 17 3 3 3 30 30 31 14 14 15 1 1 4 2 2 2 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 12 26 26 16 27 27 34 35 35 6 7 19 7 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 11 11 10 24 25 24 25 25 8 9 9 12 13 13 11 14 14 15 28 28 17 29 29 17 18 18 30 31 32 31 32 32 15 33 33 4 15 15 109.3103 125.2302 125.4591 116.5761 111.3556 112.3276 123.7215 117.2073 119.0683 114.4933 109.0589 106.8444 110.4974 107.7824 107.9022 110.8002 108.3843 109.6955 110.736 110.7218 106.3793 112.484 108.3492 108.8711 110.2304 109.2845 107.4854 122.4859 130.4105 107.1037 109.3585 109.549 109.7805 110.3664 111.3547 106.385 109.2604 124.8225 125.9111 107.2198 133.8231 118.9571 107.1059 130.844 122.0499 119.5485 118.6233 121.8275 117.6576 121.6983 120.644 120.035 123.8122 116.1528 115.4715 109.3281 109.1211 107.7513 107.4625 107.4099 121.7514 121.121 117.1277 120.1005 122.149 117.7505 -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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002 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 12 12 26 26 10 10 26 26 16 16 16 27 27 27 5 5 5 27 27 27 34 34 35 35 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 5 5 20 20 21 21 5 5 5 22 22 22 23 23 23 6 6 11 11 6 6 10 10 7 7 24 24 25 25 8 8 13 13 8 8 12 12 2 2 11 11 11 11 28 28 12 12 29 29 13 13 18 18 13 13 17 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 8 9 8 9 11 14 11 14 6 7 19 6 7 19 30 31 32 30 31 32 1 15 1 15 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 11 10 11 10 11 10 24 25 10 24 25 10 24 25 2 9 2 9 12 13 12 13 2 8 2 8 2 8 2 14 2 14 15 28 15 28 17 29 17 29 17 18 17 18 15 33 15 33 14 33 14 33 1 4 1 0.0695 179.2247 179.859 -0.9858 -0.0561 179.7347 -179.845 -0.0542 64.9714 -170.6609 -54.2761 -65.6982 58.6695 175.0543 -62.8344 175.4997 58.2937 67.3781 -54.2878 -171.4938 179.2836 -0.6627 -0.0954 179.9583 169.6968 48.0039 -67.7557 46.0965 -75.5965 168.644 -71.5836 166.7234 50.9639 170.5473 48.4359 -68.1738 -62.7668 175.1218 58.5121 54.8397 -67.2717 176.1186 -16.8091 163.1678 103.493 -76.5301 -138.7578 41.2192 44.5058 -76.5717 166.9527 165.5458 44.4683 -72.0072 -76.5367 162.3858 45.9102 179.9284 0.7847 -0.0533 -179.197 -179.9612 -0.0078 0.0185 179.9719 166.6747 -14.31 -72.7452 106.2701 45.174 -135.8107 0.023 -179.7903 -179.9386 0.2481 179.9743 0.2927 -0.0766 -179.7582 -179.961 0.0955 -0.1969 179.8595 -0.1325 179.9673 179.5385 -0.3617 -0.0207 -179.9995 179.9235 -0.0553 0.1863 -179.8341 -179.9061 0.0736 178.7095 -1.3453 -1.1942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13245 0.85926 0.96864 0.84760 1.07402 1.29565 1.03136 0.22428 0.45350 0.38120 1.15906 0.83111 0.82508 0.72456 0.99012 1.00427 1.16168 0.11293 0.16803 0.45935 1.15934 0.83093 0.83690 0.76020 1.18042 0.92066 0.95576 0.44668 0.07484 0.09177 1.15911 0.83130 0.82353 0.72963 0.99078 0.96494 1.19245 0.20241 0.20114 0.55738 1.17436 0.81410 0.72974 0.56261 0.83293 0.83807 0.92072 0.04020 -0.02214 0.22565 1.17420 0.81407 0.72172 0.62807 0.88262 0.90402 0.91702 0.12157 0.20865 0.19602 1.17427 0.81419 0.72383 0.62952 0.90838 0.85260 0.90807 0.18781 0.07391 0.18329 1.17418 0.81380 0.73762 0.40375 0.90456 0.90471 0.84882 -0.13608 -0.00793 0.23358 1.17418 0.81420 0.72146 0.62649 0.87062 0.90859 0.92997 0.09222 0.17586 0.20835 1.17428 0.81391 0.75322 0.33896 0.88192 0.89341 0.83090 -0.08130 0.00558 0.21807 1.17421 0.81367 0.74784 0.43660 0.93586 0.91792 0.81611 -0.07902 -0.11880 0.21648 1.17425 0.81384 0.76203 0.26870 0.89124 0.90704 0.83168 -0.05125 0.00787 0.19558 1.17429 0.81384 0.74403 0.59123 0.92950 0.93544 0.77561 0.12182 0.20428 0.26084 1.17429 0.81410 0.74406 0.53773 0.91326 0.94443 0.79219 0.00781 0.18165 0.26119 1.17425 0.81388 0.75568 0.38936 0.91625 0.92739 0.81603 -0.22281 -0.17356 0.22657 1.17422 0.81437 0.73416 0.68608 0.94077 0.84816 0.92009 0.21316 0.13395 0.21320 1.17433 0.81401 0.75019 0.56836 0.95930 0.91652 0.75952 0.15320 0.09184 0.22329 1.17449 0.81391 0.79249 0.21317 0.90342 0.87075 0.73942 0.09971 0.11970 0.16631 0.52147 0.23412 0.51701 0.26298 0.51888 0.24922 0.51560 0.24829 0.51743 0.27325 0.51611 0.24689 0.51683 0.25769 0.49731 0.20081 0.51298 0.24841 0.52714 0.27117 0.52009 0.24280 0.52274 0.26815 0.51815 0.24722 0.51678 0.25325 0.51307 0.20987 0.49961 0.19091 0.49238 0.18053 5.0690 0.4613 0.4763 5.1122 -141.1132 -78.7111 -107.8294 4.4519 1.1293 -2.6561 -31.8953 30.5068 1.3885 4.4519 1.1293 -2.6561 74.8344 22.0067 0.9401 -34.7657 25.6506 11.0524 5.5765 2.1833 1.1680 0.0931 -7137.3464 -1482.3367 -172.6070 63.2251 28.0367 143.7806 -25.0866 5.8342 -1.6491 -1048.0332 -962.6342 -344.1320 -32.6926 -1.1805 -4.0198 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 0 226.1692999999999 AuxInfo=1/0/N:16,17,7,14,9,13,6,15,5,11,8,12,10,18,4,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s2s8s9;s8;s2s11;s11;s12;s13;s3;s14s15;s1s4s15;s5;s6;s6;s7;s7;s9;s9;s2;s3;s13;s14;s16;s16;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452901 0.000000 9.635873 5.692139 0.000000 2.307208 6.470085 8.179735 0.000000 8.592078 4.243099 1.479564 7.389361 0.000000 7.129368 3.729208 2.561921 5.871262 1.566180 0.000000 9.149655 3.839912 2.468092 8.235498 1.550528 2.560808 0.000000 6.290084 2.285464 3.862864 5.492714 2.532417 1.510120 2.873453 0.000000 8.579010 2.581648 3.856366 8.039546 2.579524 3.087561 1.552128 2.581294 0.000000 7.077398 1.408758 4.295082 6.628105 2.855579 2.546547 2.493474 1.393984 1.503675 0.000000 4.880839 2.286335 5.208516 4.354985 3.937926 2.688850 4.294449 1.451646 3.754040 2.289266 0.000000 5.055396 1.398143 6.165996 5.168649 4.766939 3.816343 4.731426 2.330926 3.738130 2.289554 1.443921 0.000000 3.729089 3.617190 5.949580 2.941033 4.869921 3.413180 5.481832 2.637557 5.123241 3.689881 1.415532 2.463287 0.000000 4.225515 2.555240 7.539007 4.950303 6.155798 5.117160 6.134695 3.681210 5.077613 3.676448 2.498209 1.411672 2.878683 0.000000 2.434166 4.189175 7.353673 2.478762 6.225289 4.807023 6.723789 3.863187 6.162648 4.666648 2.446746 2.813197 1.416191 2.476877 0.000000 9.730439 6.607286 1.474764 8.046222 2.513253 3.155473 3.834265 4.580181 5.065469 5.276438 5.740036 6.866818 6.208837 8.163409 7.606758 0.000000 2.820770 3.764322 8.032100 3.749662 6.753420 5.494075 6.983005 4.251525 6.127919 4.645369 2.830182 2.410056 2.465564 1.405045 1.430284 8.462998 0.000000 1.272661 5.694550 8.406240 1.389278 7.412866 5.927091 8.054233 5.202537 7.608076 6.125204 3.856962 4.315080 2.577768 3.809182 1.505474 8.473387 2.492053 0.000000 8.709427 4.322752 2.091545 7.574603 1.110506 2.179102 2.167013 2.851182 2.757813 3.047071 4.140276 4.868589 5.075562 6.216178 6.369019 2.699908 6.839369 7.560086 0.000000 7.270582 4.291983 2.725447 5.903001 2.188359 1.112278 2.917534 2.169572 3.660122 3.173636 3.140389 4.303421 3.672557 5.536728 5.045552 3.370080 5.817271 6.059846 3.081406 0.000000 6.852990 4.394359 2.890694 5.372722 2.202499 1.108224 3.511811 2.166318 4.010972 3.364143 2.942249 4.232925 3.281592 5.403581 4.675151 2.934170 5.557790 5.612590 2.451558 1.777787 0.000000 10.218515 4.722848 2.603875 9.280350 2.168429 3.507361 1.104429 3.929406 2.194175 3.442480 5.352652 5.724085 6.544831 7.118320 7.789207 3.972834 8.019816 9.120985 2.524932 3.855704 4.342013 0.000000 9.176553 4.126803 2.773333 8.240019 2.179284 2.772566 1.109908 3.123669 2.186066 2.874117 4.454001 4.927817 5.566280 6.289898 6.795305 4.195425 7.086762 8.085294 3.082330 2.694519 3.823773 1.785576 0.000000 9.032509 2.994619 4.202238 8.548376 2.963914 3.693644 2.189886 3.216968 1.110435 2.157850 4.304511 4.184858 5.658265 5.453697 6.646399 5.277497 6.545405 8.091357 2.718545 4.457069 4.433481 2.436589 3.086668 0.000000 9.078791 2.841564 4.654256 8.710341 3.522208 3.989296 2.191695 3.382198 1.108846 2.169072 4.394725 4.128143 5.784540 5.353824 6.710623 5.973369 6.514503 8.182149 3.815084 4.365161 4.989017 2.612937 2.434597 1.776874 0.000000 7.071833 1.017943 6.408448 7.322724 4.967960 4.650504 4.330293 3.262284 2.882972 2.162243 3.271842 2.154601 4.547523 2.921683 4.948697 7.404588 4.280689 6.438978 4.990279 5.202467 5.355627 5.073379 4.628869 3.127870 2.833133 0.000000 9.812482 5.979964 1.029623 8.326098 2.087758 2.845183 2.679421 4.146790 4.170665 4.598323 5.460320 6.433224 6.160364 7.792867 7.560341 2.094941 8.261722 8.582580 2.969229 2.594731 3.320367 2.861970 2.554924 4.719487 4.799457 6.695541 0.000000 4.114061 4.452870 5.598813 2.662262 4.740010 3.213632 5.592172 2.947414 5.528679 4.226276 2.166743 3.453492 1.096962 3.975468 2.201692 5.656259 3.472345 2.850338 5.001893 3.339612 2.827693 6.626903 5.640650 6.084345 6.277278 5.435023 5.776963 0.000000 4.862462 2.904405 8.333711 5.902893 6.908758 6.010856 6.706375 4.523615 5.481736 4.230265 3.497134 2.195027 3.974158 1.095503 3.469484 9.043201 2.177930 4.669972 6.927138 6.449834 6.373055 7.624125 6.876068 5.773168 5.593644 2.884685 8.593809 5.070966 0.000000 8.964880 6.600167 2.199671 7.148441 2.897879 2.949523 4.341435 4.407364 5.452003 5.359334 5.365066 6.631566 5.596576 7.840290 6.972154 1.116725 7.963925 7.697442 3.162806 3.046292 2.442123 4.714792 4.587346 5.767067 6.388806 7.487733 2.586391 4.901651 8.796116 0.000000 10.702505 7.626250 2.115342 8.928533 3.442582 4.158056 4.572268 5.611720 5.929036 6.266985 6.786786 7.921134 7.221398 9.226213 8.622791 1.104996 9.513992 9.436372 3.682135 4.197974 3.975236 4.532189 4.819670 6.144507 6.757578 8.399934 2.411481 6.610527 10.106036 1.794585 0.000000 9.867457 6.658673 2.113516 8.260317 2.763072 3.529441 4.112348 4.780290 5.146560 5.383220 5.901541 6.948083 6.402755 8.220762 7.754001 1.106065 8.552053 8.638066 2.480796 4.034322 3.176317 4.158664 4.717870 5.129417 6.131753 7.413065 2.988811 5.917939 9.063563 1.792138 1.782070 0.000000 2.415631 4.709568 9.121372 4.003172 7.846180 6.578877 8.059526 5.345584 7.155529 5.690717 3.923571 3.417670 3.435202 2.182140 2.161311 9.521902 1.094504 2.620211 7.910689 6.876056 6.603669 9.090441 8.149504 7.541807 7.487033 5.092969 9.344865 4.352008 2.529123 8.989557 10.571108 9.595590 0.000000 3.241276 6.247769 7.308480 1.016400 6.620302 5.111529 7.567186 4.947929 7.527971 6.193912 4.007185 5.055941 2.631313 5.119759 2.698840 7.107641 4.108437 2.128614 6.836755 5.110625 4.536837 8.586624 7.572553 8.051605 8.259605 7.172746 7.448690 2.004405 6.154023 6.178776 7.960578 7.356955 4.587602 0.000000 2.500981 7.469681 9.061385 1.018858 8.337278 6.822226 9.222833 6.503272 9.055807 7.646942 5.372959 6.149923 3.959565 5.831977 3.397685 8.841100 4.551898 2.064584 8.517465 6.812387 6.271822 10.261932 9.209801 9.559739 9.725881 8.304089 9.190700 3.635030 6.728777 7.892425 9.678559 9.057072 4.618966 1.754254 0.000000 0.7559168 0.2157087 0.1702228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 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 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= 10153 NPrTT= 51789 LenC2= 8975 LenP2D= 29289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -781.790741816534 -781.770832981414 0.019908835120 -782.009407144228 -0.238574162814 -782.026077406814 -0.016670262586 -782.147217343498 -0.121139936684 -782.152796671340 -0.005579327842 -782.154813438645 -0.002016767305 -782.155052382828 -0.000238944183 -782.155059362960 -0.000006980131 -782.155060622114 -0.000001259154 -782.154974500688 0.000086121426 -782.154974826797 -0.000000326109 -782.154974738825 0.000000087972 -782.154974883565 -0.000000144740 -782.154974885820 -0.000000002255 -782.154974886006 -0.000000000186 -782.154974886113 -0.000000000106 -782.154974886079 0.000000000033 -782.154974886 18 7.794600998147e+02 -4.367328753120e+03 1.532986310402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99428750e+00 1.81506596e-01 1.87401020e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040898744 0.006371954 -0.001141653 -0.012013196 0.030135615 -0.002250612 0.010787533 0.005984186 -0.012597582 -0.003065845 -0.009982526 0.001169689 -0.001489089 0.009557038 0.012465454 -0.009263796 0.010991759 -0.005368579 -0.003456333 0.000567041 -0.000887005 0.012526578 -0.010701091 0.001586587 0.000857285 -0.003430419 0.000398898 0.018115055 -0.010100551 0.001412003 -0.006660434 -0.024735327 0.001626069 -0.015428503 0.025176609 -0.002533437 0.017036686 0.008195018 -0.000338097 -0.001505229 0.001730189 -0.000019186 0.019886611 -0.018694560 0.002407930 0.012275379 -0.016494109 0.003135856 -0.006334023 0.028850562 -0.002108163 0.008543680 -0.021001971 0.000137073 0.000523407 -0.002069632 -0.006097576 0.004190712 -0.006582435 0.007273642 0.000307159 -0.007314150 -0.002541417 0.005113965 -0.003275469 -0.002373336 -0.000868686 -0.001656238 0.006874954 0.004129700 0.004315424 -0.007098210 0.002267119 0.007325279 0.003429112 0.000338786 0.006425625 -0.000358494 0.003131798 0.001761451 0.010197413 -0.000915770 -0.009119281 0.000666990 -0.002257154 0.006740423 -0.000556051 -0.012267484 -0.007593025 -0.001337985 0.005292434 -0.006397473 -0.000350142 -0.001321000 0.003526670 -0.004593295 -0.005811594 -0.004867035 0.000195740 0.005431623 0.003921922 -0.000011164 -0.007198630 0.002438526 -0.000415425 0.040898744 0.009816297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.173753185281 -782.173988596788 -0.000235411507 -782.173988973048 -0.000000376260 -782.174017606596 -0.000028633548 -782.174013111581 0.000004495015 -782.174018331292 -0.000005219711 -782.174018357896 -0.000000026603 -782.174018431462 -0.000000073566 -782.174018434459 -0.000000002997 -782.174018434558 -0.000000000100 -782.174018434596 -0.000000000037 -782.174018434609 -0.000000000013 -782.174018435 12 7.782635955001e+02 -4.319405454400e+03 1.509822081543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.716926 -14.044786 -14.010083 -13.980131 -9.993204 -9.941327 -9.938736 -9.931425 -9.916408 -9.913169 -9.910525 -9.908625 -9.906391 -9.906376 -9.900725 -9.900256 -9.898516 -9.896437 -0.929332 -0.900358 -0.823328 -0.814163 -0.768096 -0.748905 -0.708301 -0.683372 -0.663762 -0.652211 -0.609580 -0.590325 -0.566876 -0.542870 -0.536572 -0.518497 -0.500002 -0.490465 -0.476799 -0.446478 -0.434325 -0.424653 -0.412668 -0.401474 -0.388959 -0.387297 -0.381822 -0.373095 -0.366887 -0.355795 -0.354565 -0.352234 -0.346718 -0.337253 -0.331124 -0.321231 -0.307750 -0.298864 -0.292798 -0.286715 -0.283343 -0.244546 -0.216526 -0.199665 -0.190856 -0.178764 -0.166491 -0.057448 -0.036644 0.021476 0.042837 0.046124 0.054199 0.067998 0.082057 0.092610 0.097369 0.110360 0.111614 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85921 0.97115 0.85862 1.05832 1.28214 1.03758 0.24098 0.45351 0.39291 1.15912 0.83112 0.82168 0.75176 0.97211 0.99307 1.15824 0.13928 0.18046 0.46771 1.15933 0.83102 0.82985 0.76082 1.14955 0.93757 0.96161 0.42914 0.12040 0.12857 1.15912 0.83129 0.82369 0.73307 0.99009 0.96418 1.18794 0.20754 0.19548 0.55044 1.17440 0.81412 0.72925 0.56384 0.82294 0.83063 0.91730 0.03789 -0.01824 0.20962 1.17426 0.81411 0.72020 0.65406 0.87147 0.89314 0.91199 0.11171 0.20067 0.19260 1.17430 0.81420 0.72315 0.63784 0.90743 0.84718 0.90124 0.19607 0.06858 0.17685 1.17425 0.81386 0.73703 0.44076 0.89272 0.89552 0.83918 -0.13736 -0.03092 0.22818 1.17423 0.81422 0.71974 0.64817 0.86054 0.90162 0.92261 0.09424 0.17489 0.20477 1.17436 0.81397 0.75205 0.37194 0.86572 0.87510 0.82678 -0.08622 -0.00670 0.22393 1.17428 0.81375 0.74530 0.48338 0.92027 0.89998 0.81097 -0.08435 -0.12476 0.22368 1.17433 0.81392 0.76026 0.31118 0.88026 0.88938 0.82181 -0.05882 -0.00354 0.19994 1.17433 0.81390 0.74274 0.59920 0.91937 0.92751 0.77562 0.12048 0.20208 0.26113 1.17432 0.81413 0.74338 0.54478 0.90388 0.93885 0.79385 0.00826 0.17307 0.26319 1.17433 0.81396 0.75021 0.44920 0.89738 0.90754 0.80724 -0.20506 -0.16217 0.23451 1.17428 0.81442 0.73277 0.68780 0.93603 0.83210 0.90862 0.22195 0.12729 0.20559 1.17438 0.81404 0.75140 0.58435 0.95744 0.90210 0.74862 0.14484 0.08057 0.22778 1.17457 0.81396 0.79060 0.25357 0.89287 0.85550 0.72703 0.09534 0.11054 0.17384 0.51652 0.26159 0.51065 0.28211 0.51345 0.26588 0.51198 0.25286 0.51289 0.28203 0.51038 0.25895 0.51129 0.26785 0.49332 0.20506 0.50590 0.24860 0.51934 0.27914 0.51485 0.25220 0.51304 0.29152 0.51274 0.26323 0.51285 0.26192 0.50867 0.21391 0.49601 0.19066 0.48863 0.17917 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.286928 -0.474551 -0.307858 -0.642858 -0.081760 -0.544206 -0.446829 0.146782 -0.515030 0.189070 0.137500 0.211283 -0.536360 -0.357703 0.332849 -0.640855 -0.385528 0.112178 0.221894 0.207240 0.220679 0.235157 0.205085 0.230670 0.220861 0.301623 0.245499 0.201515 0.232947 0.195436 0.224025 0.225235 0.277415 0.313329 0.332193 0.00000 2.14281263e+00 -1.61068548e-02 1.63462961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4465 -0.0409 0.4155 5.4625 -138.0715 -78.2212 -108.7980 5.0342 1.8555 -2.9913 -29.7079 30.1423 -0.4344 5.0342 1.8555 -2.9913 112.1771 20.2847 -0.3670 -33.0705 0.1084 12.0589 9.0245 1.2245 -0.7789 0.4217 -7470.0200 -1501.4937 -182.4000 91.9843 66.3157 176.0544 -27.6559 18.2656 0.4369 -1053.3208 -1030.3776 -351.7039 -39.0122 0.9975 6.9482 0 -782.1740184 4.452E-9 1.005E-4 -22.0871228,22.4100978,-0.322975,3.7428342,1.3795244,-2.2239904 C01 [X(C14H17N3O1)] 2.1428126 -0.0161069 0.163463 @ 0.000067489 0.000024796 0.000030922 -0.000400874 -0.000032578 0.000038190 -0.000051167 0.000040809 0.000131113 -0.000205014 -0.000309323 0.000026175 0.000140676 -0.000149494 -0.000097399 -0.000096335 0.000053447 -0.000001152 0.000060660 0.000120524 0.000085088 -0.000012823 0.000164588 0.000096253 0.000004097 0.000054704 0.000013676 0.000158905 -0.000283265 -0.000096634 -0.000050601 0.000007856 -0.000034120 0.000313614 0.000006432 0.000000559 0.000090983 0.000039997 0.000014520 -0.000080128 -0.000183509 0.000014373 -0.000015116 -0.000079161 0.000015316 0.000034631 -0.000070164 -0.000006777 0.000086128 0.000411285 -0.000082361 0.000111723 -0.000042532 -0.000003475 -0.000026945 0.000050821 0.000016288 -0.000012089 -0.000024790 -0.000022034 0.000001098 0.000020084 0.000025167 -0.000035628 -0.000041276 0.000000850 -0.000030452 0.000010958 -0.000063265 -0.000011208 -0.000003044 0.000035267 -0.000055552 -0.000004516 -0.000041119 0.000068076 -0.000032616 0.000017111 -0.000023101 -0.000024905 -0.000075545 -0.000007403 0.000065238 0.000030358 0.000032276 -0.000007713 0.000006074 0.000051389 0.000057062 -0.000003153 -0.000056587 0.000050167 -0.000031913 -0.000037651 -0.000005682 -0.000000895 -0.000031223 -0.000144507 0.000028235 -0.000021799 0.000196203 -0.000068577 0.000039952 0.000064104 0.000002885 226.1692999999999 AuxInfo=1/0/N:16,17,7,14,9,13,6,15,5,11,8,12,10,18,4,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s2s8s9;s8;s2s11;s11;s12;s13;s3;s14s15;s1s4s15;s5;s6;s6;s7;s7;s9;s9;s2;s3;s13;s14;s16;s16;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000077992 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:16,17,7,14,9,13,6,15,5,11,8,12,10,18,4,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s2s8s9;s8;s2s11;s11;s12;s13;s3;s14s15;s1s4s15;s5;s6;s6;s7;s7;s9;s9;s2;s3;s13;s14;s16;s16;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2867.inp" -scrdir="/scratch/" chk=000077992-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 000077992 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000409 0.000099 0.207943 0.028838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.836937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.1457928076 214 500 214 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 226.1692999999999 AuxInfo=1/0/N:16,17,7,14,9,13,6,15,5,11,8,12,10,18,4,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s2s8s9;s8;s2s11;s11;s12;s13;s3;s14s15;s1s4s15;s5;s6;s6;s7;s7;s9;s9;s2;s3;s13;s14;s16;s16;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452900 0.000000 9.635873 5.692139 0.000000 2.307208 6.470085 8.179736 0.000000 8.592078 4.243099 1.479564 7.389361 0.000000 7.129368 3.729207 2.561921 5.871262 1.566180 0.000000 9.149654 3.839912 2.468092 8.235498 1.550529 2.560809 0.000000 6.290083 2.285464 3.862863 5.492714 2.532417 1.510120 2.873453 0.000000 8.579009 2.581649 3.856366 8.039547 2.579524 3.087561 1.552128 2.581295 0.000000 7.077397 1.408758 4.295082 6.628105 2.855578 2.546546 2.493474 1.393984 1.503676 0.000000 4.880838 2.286335 5.208516 4.354985 3.937926 2.688850 4.294450 1.451647 3.754041 2.289266 0.000000 5.055396 1.398142 6.165996 5.168650 4.766938 3.816342 4.731426 2.330926 3.738130 2.289554 1.443922 0.000000 3.729088 3.617189 5.949580 2.941033 4.869921 3.413180 5.481832 2.637557 5.123242 3.689881 1.415532 2.463287 0.000000 4.225514 2.555240 7.539007 4.950303 6.155798 5.117160 6.134695 3.681210 5.077613 3.676448 2.498209 1.411673 2.878683 0.000000 2.434165 4.189175 7.353673 2.478762 6.225289 4.807024 6.723790 3.863187 6.162648 4.666648 2.446746 2.813198 1.416191 2.476877 0.000000 9.730439 6.607286 1.474764 8.046222 2.513252 3.155473 3.834265 4.580180 5.065468 5.276437 5.740036 6.866818 6.208837 8.163409 7.606758 0.000000 2.820769 3.764322 8.032100 3.749662 6.753420 5.494075 6.983005 4.251525 6.127919 4.645369 2.830182 2.410056 2.465563 1.405045 1.430283 8.462998 0.000000 1.272661 5.694549 8.406239 1.389278 7.412866 5.927091 8.054233 5.202537 7.608076 6.125204 3.856961 4.315080 2.577768 3.809182 1.505474 8.473386 2.492053 0.000000 8.709427 4.322752 2.091545 7.574604 1.110506 2.179103 2.167013 2.851182 2.757812 3.047071 4.140277 4.868589 5.075562 6.216178 6.369019 2.699907 6.839369 7.560086 0.000000 7.270582 4.291983 2.725448 5.903001 2.188359 1.112278 2.917534 2.169572 3.660122 3.173636 3.140390 4.303421 3.672557 5.536728 5.045552 3.370079 5.817271 6.059845 3.081407 0.000000 6.852989 4.394358 2.890693 5.372722 2.202499 1.108224 3.511811 2.166317 4.010972 3.364142 2.942249 4.232925 3.281592 5.403580 4.675152 2.934170 5.557789 5.612590 2.451558 1.777786 0.000000 10.218514 4.722848 2.603875 9.280350 2.168429 3.507361 1.104428 3.929406 2.194174 3.442480 5.352652 5.724084 6.544831 7.118319 7.789207 3.972834 8.019815 9.120985 2.524931 3.855704 4.342012 0.000000 9.176552 4.126803 2.773333 8.240019 2.179284 2.772566 1.109908 3.123668 2.186066 2.874117 4.454001 4.927817 5.566280 6.289898 6.795305 4.195425 7.086762 8.085294 3.082330 2.694519 3.823772 1.785577 0.000000 9.032509 2.994619 4.202239 8.548377 2.963915 3.693645 2.189886 3.216968 1.110436 2.157851 4.304512 4.184858 5.658266 5.453698 6.646400 5.277498 6.545406 8.091357 2.718546 4.457070 4.433482 2.436588 3.086669 0.000000 9.078791 2.841565 4.654256 8.710342 3.522209 3.989296 2.191694 3.382199 1.108846 2.169073 4.394726 4.128142 5.784540 5.353825 6.710624 5.973369 6.514504 8.182149 3.815084 4.365162 4.989017 2.612936 2.434597 1.776874 0.000000 7.071833 1.017943 6.408448 7.322724 4.967960 4.650503 4.330293 3.262284 2.882972 2.162243 3.271842 2.154601 4.547523 2.921683 4.948697 7.404587 4.280690 6.438979 4.990278 5.202467 5.355626 5.073378 4.628869 3.127870 2.833133 0.000000 9.812482 5.979964 1.029623 8.326098 2.087758 2.845183 2.679421 4.146789 4.170665 4.598322 5.460320 6.433223 6.160364 7.792867 7.560341 2.094940 8.261722 8.582580 2.969228 2.594731 3.320366 2.861970 2.554923 4.719488 4.799457 6.695541 0.000000 4.114061 4.452869 5.598813 2.662262 4.740010 3.213632 5.592173 2.947413 5.528679 4.226275 2.166743 3.453492 1.096962 3.975467 2.201692 5.656258 3.472345 2.850338 5.001894 3.339612 2.827693 6.626903 5.640650 6.084345 6.277279 5.435023 5.776963 0.000000 4.862461 2.904405 8.333711 5.902893 6.908757 6.010855 6.706375 4.523615 5.481736 4.230265 3.497134 2.195026 3.974157 1.095503 3.469483 9.043201 2.177930 4.669972 6.927138 6.449834 6.373054 7.624125 6.876068 5.773168 5.593645 2.884685 8.593809 5.070965 0.000000 8.964880 6.600166 2.199670 7.148441 2.897879 2.949523 4.341436 4.407364 5.452002 5.359333 5.365066 6.631566 5.596576 7.840289 6.972154 1.116725 7.963924 7.697442 3.162806 3.046292 2.442123 4.714792 4.587346 5.767067 6.388806 7.487733 2.586391 4.901651 8.796116 0.000000 10.702506 7.626250 2.115342 8.928534 3.442582 4.158057 4.572269 5.611720 5.929036 6.266985 6.786786 7.921134 7.221399 9.226213 8.622792 1.104997 9.513993 9.436372 3.682135 4.197974 3.975237 4.532189 4.819670 6.144508 6.757578 8.399934 2.411482 6.610528 10.106036 1.794586 0.000000 9.867457 6.658673 2.113516 8.260317 2.763073 3.529442 4.112348 4.780290 5.146560 5.383220 5.901541 6.948083 6.402755 8.220762 7.754002 1.106066 8.552053 8.638066 2.480797 4.034322 3.176317 4.158664 4.717870 5.129417 6.131753 7.413065 2.988812 5.917939 9.063563 1.792138 1.782070 0.000000 2.415630 4.709568 9.121372 4.003171 7.846180 6.578877 8.059526 5.345584 7.155529 5.690717 3.923570 3.417671 3.435201 2.182140 2.161310 9.521902 1.094504 2.620211 7.910690 6.876055 6.603669 9.090440 8.149504 7.541808 7.487034 5.092969 9.344865 4.352007 2.529123 8.989557 10.571108 9.595590 0.000000 3.241276 6.247769 7.308480 1.016401 6.620302 5.111529 7.567186 4.947928 7.527970 6.193912 4.007184 5.055941 2.631313 5.119758 2.698840 7.107641 4.108436 2.128614 6.836755 5.110624 4.536837 8.586623 7.572552 8.051605 8.259605 7.172745 7.448690 2.004405 6.154022 6.178776 7.960578 7.356955 4.587602 0.000000 2.500982 7.469680 9.061385 1.018857 8.337278 6.822226 9.222833 6.503271 9.055807 7.646941 5.372958 6.149924 3.959565 5.831977 3.397685 8.841099 4.551897 2.064584 8.517465 6.812386 6.271821 10.261932 9.209801 9.559740 9.725881 8.304089 9.190700 3.635030 6.728777 7.892425 9.678560 9.057072 4.618965 1.754254 0.000000 C14H17N3O 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 0 226.1692999999999 AuxInfo=1/0/N:16,17,7,14,9,13,6,15,5,11,8,12,10,18,4,3,2,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s2s8s9;s8;s2s11;s11;s12;s13;s3;s14s15;s1s4s15;s5;s6;s6;s7;s7;s9;s9;s2;s3;s13;s14;s16;s16;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7559168 0.2157087 0.1702228 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= 10153 NPrTT= 51789 LenC2= 8975 LenP2D= 29289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -781.826554822591 -781.765729780417 0.060825042174 -782.021651219148 -0.255921438731 -782.067720422683 -0.046069203535 -782.163755716528 -0.096035293845 -782.171774978206 -0.008019261677 -782.173735275978 -0.001960297772 -782.173984307125 -0.000249031147 -782.173995179045 -0.000010871920 -782.173996749036 -0.000001569991 -782.174017889563 -0.000021140527 -782.174018205714 -0.000000316151 -782.174018082521 0.000000123193 -782.174018281858 -0.000000199337 -782.174018289153 -0.000000007295 -782.174018289538 -0.000000000384 -782.174018289626 -0.000000000089 -782.174018289670 -0.000000000043 -782.174018290 18 7.782635985308e+02 -4.319405545057e+03 1.509822135429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605944. 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= 23005 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= 9.69D-15 1.00D-09 XBig12= 5.33D+02 1.50D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 2.17D+02 2.77D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 8.26D-01 6.44D-02. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 5.30D-04 2.43D-03. 65 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 8.01D-08 2.51D-05. 7 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 8.78D-12 4.36D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 2.62D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.428 12.839 191.402 -2.988 4.936 94.346 454.032 32.854 374.338 -7.524 17.916 158.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2480.700S 2017-06-13T15:40:54.000+02:00 -18.71692 -14.04479 -14.01008 -13.98013 -9.99320 -9.94133 -9.93873 -9.93142 -9.91641 -9.91317 -9.91052 -9.90862 -9.90639 -9.90638 -9.90073 -9.90025 -9.89851 -9.89644 -0.92933 -0.90036 -0.82333 -0.81416 -0.76810 -0.74890 -0.70830 -0.68337 -0.66376 -0.65221 -0.60958 -0.59032 -0.56688 -0.54287 -0.53657 -0.51850 -0.50000 -0.49047 -0.47680 -0.44648 -0.43433 -0.42465 -0.41267 -0.40147 -0.38896 -0.38730 -0.38182 -0.37309 -0.36689 -0.35580 -0.35456 -0.35223 -0.34672 -0.33725 -0.33112 -0.32123 -0.30775 -0.29886 -0.29280 -0.28672 -0.28334 -0.24455 -0.21653 -0.19966 -0.19085 -0.17876 -0.16649 -0.05745 -0.03664 0.02148 0.04284 0.04612 0.05420 0.06800 0.08206 0.09261 0.09737 0.11036 0.11161 0.11823 0.12349 0.12931 0.13358 0.14250 0.15143 0.15837 0.16110 0.16951 0.17170 0.17674 0.18058 0.18773 0.19277 0.19927 0.20409 0.20796 0.21253 0.22325 0.23082 0.24079 0.24835 0.25346 0.26242 0.26713 0.27321 0.27967 0.28620 0.29407 0.30132 0.30446 0.31225 0.32674 0.32841 0.33696 0.34750 0.34923 0.35516 0.36726 0.37219 0.37754 0.38069 0.38739 0.39266 0.39793 0.40493 0.40559 0.41243 0.41602 0.41961 0.43878 0.44685 0.45767 0.46795 0.47935 0.49121 0.50853 0.51548 0.52068 0.52947 0.53621 0.54214 0.54931 0.57154 0.58395 0.59492 0.59983 0.61021 0.62547 0.63021 0.64796 0.65344 0.68081 0.72246 0.73085 0.76911 0.79628 0.79979 0.80985 0.82184 0.82839 0.83661 0.86828 0.87915 0.88951 0.89955 0.91903 0.94443 0.95307 0.97051 0.98550 0.99561 1.02036 1.02541 1.04744 1.05590 1.06332 1.07166 1.08086 1.08645 1.09302 1.10316 1.13450 1.14626 1.17437 1.18319 1.19573 1.21335 1.23936 1.26780 1.28889 1.32833 1.36621 1.40481 1.44393 1.45158 1.52478 1.59155 1.71694 22.31955 22.49512 22.51589 22.54591 22.58101 22.59977 22.61332 22.62158 22.65256 22.68839 22.69390 22.73895 22.77727 22.83301 31.46820 31.51130 31.53942 41.57742 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.286924 -0.474533 -0.307867 -0.642875 -0.081816 -0.544195 -0.446825 0.146890 -0.515008 0.188963 0.137507 0.211256 -0.536387 -0.357700 0.332836 -0.640823 -0.385522 0.112196 0.221916 0.207235 0.220686 0.235159 0.205074 0.230671 0.220862 0.301622 0.245502 0.201517 0.232950 0.195437 0.224019 0.225234 0.277412 0.313335 0.332197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C C C C C C C C C C -0.286924 -0.172912 -0.062365 0.002656 0.140100 -0.116274 -0.006592 0.146890 -0.063475 0.188963 0.137507 0.211256 -0.334870 -0.124750 0.332836 0.003867 -0.108110 0.112196 0.00000 -2.14189445e+00 -3.03163600e-02 1.73695053e-01 2.55427668e+02 1.28387459e+01 1.91402041e+02 -2.98755140e+00 4.93595339e+00 9.43456053e+01 -29.3540 -6.2339 -0.0007 -0.0007 -0.0005 2.8177 7.7443 53.1017 59.4147 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 -29.2715 53.0009 59.4113 86.9401 108.0718 146.5015 168.1255 183.2172 199.5305 238.3070 258.1197 295.2946 315.8495 327.6798 353.7439 398.7189 406.2852 448.2823 450.1160 465.1334 471.9420 514.6378 523.7728 539.5119 558.0545 602.9947 606.7673 626.9858 636.9772 678.7295 710.4952 735.5839 759.6915 788.8389 816.2075 834.2305 837.7124 871.2734 882.3092 911.9144 963.0370 978.8822 985.5352 1000.2302 1041.8477 1051.2891 1092.5866 1101.1512 1116.5072 1124.6572 1131.9466 1138.5230 1156.2226 1167.2283 1197.0940 1228.5055 1239.9587 1244.5371 1274.4517 1283.3714 1300.5844 1311.1124 1324.9987 1338.9242 1357.7025 1365.1574 1415.2368 1434.6285 1441.3536 1452.7051 1457.3040 1463.1328 1466.4306 1471.1551 1474.7360 1478.9519 1497.1678 1568.5594 1585.0546 1600.8377 1630.0205 1633.1087 2884.5577 2936.4613 2953.2197 2965.7151 2978.7272 3003.8973 3007.0717 3012.1029 3063.7708 3070.1532 3117.5756 3134.6303 3165.9731 3435.5160 3534.9854 3602.9251 3688.6203 4.5179 3.5359 3.6361 3.7550 2.9649 3.0821 2.9037 2.2115 1.9760 2.3210 2.4460 5.1856 3.4274 4.3609 5.2109 2.1486 2.8731 2.8563 2.6781 1.4915 3.5492 1.2489 3.5789 1.5406 4.0808 2.2696 3.6858 1.5439 4.0514 3.9539 3.9653 4.3312 3.3745 4.6937 2.5561 2.1894 1.5152 1.8299 2.9917 1.6228 2.5657 1.3332 2.5252 2.0307 2.1451 2.1279 2.3972 2.3250 1.5551 1.6237 1.4200 1.2350 3.1542 2.5793 1.4894 1.4404 1.6365 1.7249 1.3391 2.0290 1.3459 1.8362 1.3141 1.8972 2.3900 2.2907 5.2072 1.1298 2.6510 1.2145 1.1404 1.3638 2.6759 1.1689 1.1257 4.0899 1.0442 3.8437 3.6236 5.9239 1.8318 6.4927 1.0548 1.0657 1.0615 1.0765 1.0749 1.0956 1.0924 1.0771 1.0978 1.0999 1.0903 1.0895 1.0949 1.0740 1.0447 1.0804 1.1036 0.0023 0.0059 0.0076 0.0167 0.0204 0.0390 0.0484 0.0437 0.0464 0.0777 0.0960 0.2664 0.2015 0.2759 0.3842 0.2013 0.2794 0.3382 0.3197 0.1901 0.4658 0.1949 0.5785 0.2642 0.7488 0.4862 0.7995 0.3576 0.9685 1.0732 1.1794 1.3808 1.1474 1.7208 1.0033 0.8977 0.6265 0.8184 1.3722 0.7951 1.4020 0.7527 1.4451 1.1970 1.3718 1.3856 1.6860 1.6610 1.1422 1.2100 1.0720 0.9432 2.4844 2.0705 1.2575 1.2808 1.4824 1.5741 1.2815 1.9690 1.3414 1.8597 1.3593 2.0039 2.5958 2.5153 6.1449 1.3700 3.2449 1.5101 1.4270 1.7202 3.3903 1.4906 1.4425 5.2707 1.3791 5.5719 5.3638 8.9444 2.8675 10.2025 5.1709 5.4141 5.4546 5.5784 5.6192 5.8247 5.8197 5.7577 6.0716 6.1083 6.2437 6.3075 6.4660 7.4684 7.6915 8.2630 8.8472 17.1943 0.2176 0.4624 1.9388 1.7932 0.8298 2.8242 10.8882 0.8492 5.9304 3.6410 0.4393 0.5584 0.4579 0.3980 3.3048 7.0614 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