Gaussian 09 GINC-KIMIK2033 CBGUSER 000282258 EM64L-G09RevD.01 25-Apr-2018 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 176.13049999999993 0 1 AuxInfo=1/0/N:13,10,9,6,12,11,5,4,8,7,14,3,2,1/CRV:11.3,14.1/rA:32O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s4;s5s9;s3s7;s8;s2;s1s3s12;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22271.inp" -scrdir="/scratch/" chk=000282258.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 000282258 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 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 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 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 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 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 7 8 13 11 14 32 6 7 9 15 6 8 10 16 17 18 11 19 12 20 10 21 22 23 24 25 26 14 27 28 29 30 31 1.2303 1.4898 1.4911 1.4892 1.4762 1.3962 1.0262 1.5423 1.5582 1.5574 1.1046 1.5423 1.5591 1.5566 1.105 1.0923 1.1054 1.5508 1.1285 1.5413 1.1272 1.5517 1.1001 1.1008 1.1009 1.1002 1.1155 1.1178 1.5058 1.1164 1.1123 1.1007 1.1026 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 8 11 11 14 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 17 2 2 2 4 4 11 2 2 2 5 5 12 4 4 4 10 10 21 5 5 5 9 9 23 3 3 3 7 7 25 8 8 8 14 14 27 2 2 2 29 29 30 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 8 13 13 14 32 32 7 9 15 9 15 15 8 10 16 10 16 16 5 17 18 17 18 18 4 11 19 11 19 19 5 12 20 12 20 20 10 21 22 21 22 22 9 23 24 23 24 24 7 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 3 12 12 113.5752 113.4809 113.4308 131.3345 113.9625 114.2299 111.4469 101.3702 112.6131 109.4715 109.5266 112.1906 111.1403 101.4622 112.5971 109.6645 109.4955 112.2698 99.7744 115.4815 110.9199 115.4246 110.8656 104.5531 109.4055 114.6887 105.5399 114.3659 106.7416 105.3163 109.2916 114.451 105.6276 113.5669 107.0445 106.2369 105.0157 110.6223 111.8941 111.2233 111.0746 107.0825 105.037 111.8503 110.6308 111.1002 111.2363 107.059 118.5818 107.4462 107.7861 108.0009 108.2376 106.1412 119.7432 108.4439 109.3587 106.3677 107.413 104.4567 115.2835 108.7776 108.9569 108.2559 108.3864 106.8619 114.9284 120.0564 124.9205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 14 14 14 32 32 32 11 11 32 32 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 7 7 7 15 15 15 8 8 8 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 2 2 2 4 4 4 19 19 19 2 2 2 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 8 8 27 27 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 4 11 19 4 11 19 5 12 20 5 12 20 29 30 31 29 30 31 7 25 26 7 25 26 1 12 1 12 5 17 18 5 17 18 5 17 18 2 11 19 2 11 19 2 11 19 10 21 22 10 21 22 10 21 22 4 17 18 4 17 18 4 17 18 2 12 20 2 12 20 2 12 20 9 23 24 9 23 24 9 23 24 3 25 26 3 25 26 3 25 26 14 27 28 14 27 28 14 27 28 5 23 24 5 23 24 5 23 24 1 3 1 3 1 3 51.5019 -78.5407 166.0181 -177.0004 52.957 -62.4843 -51.856 76.7892 -166.7148 176.6218 -54.733 61.763 -65.9015 172.3278 56.1777 65.667 -56.1036 -172.2537 -30.9989 -153.6895 92.3031 140.5125 17.8219 -96.1854 174.6096 -8.9425 3.116 179.5639 66.8833 -57.4975 -176.1944 -49.4955 -173.8764 67.4268 -169.568 66.0512 -52.6456 -61.5703 68.647 -175.3099 49.7484 179.9657 -63.9912 173.1451 -56.6376 59.4055 30.6235 -89.4696 151.2232 -87.1956 152.7112 33.404 150.9949 30.9017 -88.4055 -67.1334 57.287 175.9035 49.3885 173.809 -67.5746 169.6022 -65.9774 52.6391 62.2169 -66.9165 176.1602 -49.1561 -178.2894 64.7873 -172.7587 58.1079 -58.8154 -30.2825 -150.9024 89.8432 87.314 -33.3059 -152.5603 -150.7272 88.653 -30.6015 61.8668 -175.7203 -61.2108 -65.6965 56.7164 171.2259 177.4374 -60.1497 54.3598 -63.9724 173.84 60.5045 62.4894 -59.6982 -173.0337 179.8832 57.6956 -55.6399 -0.2153 120.8982 -119.9386 119.4781 -119.4083 -0.2451 -121.3546 -0.241 118.9221 -140.3914 43.3304 -17.1896 166.5322 94.2059 -82.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 7051 LenP2D= 24672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.31D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00373 0.00519 0.00686 0.00900 0.01029 0.01097 0.01537 0.01860 0.02153 0.02614 0.02766 0.02836 0.03589 0.03634 0.04087 0.04318 0.04433 0.04494 0.04587 0.04767 0.05055 0.05068 0.05119 0.05525 0.05563 0.05679 0.05714 0.05957 0.06216 0.06612 0.06726 0.06965 0.07020 0.07082 0.07233 0.07361 0.07530 0.07952 0.09079 0.09963 0.10414 0.10799 0.11150 0.12059 0.14517 0.14712 0.15733 0.16001 0.16005 0.16255 0.16984 0.18316 0.21434 0.22551 0.23555 0.23752 0.25071 0.25183 0.25839 0.26485 0.27005 0.27557 0.27897 0.29021 0.30422 0.30771 0.30891 0.31290 0.31798 0.31855 0.31994 0.32357 0.32487 0.32521 0.33106 0.33156 0.33201 0.33420 0.33466 0.33568 0.33587 0.33630 0.33668 0.33841 0.35137 0.36817 0.43432 0.44776 0.85492 RFO step: Lambda=-6.86649530D-07. 1 2 3 0.00131062 0.00000227 0.00000000 0.00000203 0.00000100 0.00000100 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.40827 2.79516 2.79855 2.77180 2.79761 2.62895 1.93729 2.93323 2.94910 2.95361 2.09019 2.93052 2.94826 2.95185 2.08850 2.07334 2.09278 2.94874 2.10284 2.95119 2.10035 2.97062 2.09062 2.08591 2.08577 2.09030 2.09250 2.10055 2.90063 2.08717 2.09839 2.11311 2.09046 2.09074 1.98769 2.03465 2.03083 2.31711 2.02230 1.94341 1.94983 1.76308 1.97254 1.90866 1.90200 1.96464 1.94218 1.76669 1.97036 1.91372 1.90062 1.96761 1.73988 2.00684 1.91357 2.01134 1.91288 1.87564 1.90412 1.98779 1.85926 2.02349 1.86128 1.81398 1.90210 1.99337 1.85293 2.00466 1.86237 1.83622 1.82993 1.91615 1.94880 1.93814 1.94605 1.88516 1.82913 1.94663 1.92006 1.94376 1.93888 1.88583 2.05990 1.86020 1.91652 1.88193 1.87756 1.85787 2.11681 1.91067 1.88301 1.82854 1.85826 1.84985 2.01748 1.90632 1.90957 1.87072 1.87363 1.88147 2.07118 2.08970 2.12157 0.92439 -1.36672 2.92743 -2.91778 1.07430 -0.91474 -0.93452 1.33352 -2.93459 2.90605 -1.10909 0.90597 -1.22117 2.95144 0.89573 1.20249 -0.90809 -2.96379 -0.67450 -2.79253 1.48502 2.49951 0.38149 -1.62415 -3.12657 -0.02632 -0.01630 3.08395 1.14646 -1.01486 -3.13001 -0.88109 -3.04241 1.12562 -2.98414 1.13772 -0.97743 -1.07322 1.19861 -3.07495 0.86365 3.13549 -1.13807 3.01792 -0.99342 1.01620 0.54439 -1.53876 2.65414 -1.51338 2.68665 0.59637 2.65304 0.56989 -1.52039 -1.15367 1.00449 3.12227 0.87847 3.03664 -1.12877 2.98620 -1.13881 0.97896 1.09169 -1.17015 3.08563 -0.84828 -3.11012 1.14567 -3.00861 1.01273 -1.01467 -0.53541 -2.64073 1.55014 1.51755 -0.58776 -2.68009 -2.64508 1.53279 -0.55953 1.13143 -3.04491 -1.04742 -1.09970 1.00715 3.00463 -3.13594 -1.02910 0.96838 -1.13273 3.01961 1.01413 1.08331 -1.04753 -3.05301 3.12565 0.99481 -1.01067 -0.00609 2.10112 -2.07898 2.06225 -2.11373 -0.01064 -2.11765 -0.01044 2.09264 -2.46883 0.71453 -0.29931 2.88405 1.65585 -1.44397 0.00005 0.00012 0.00005 0.00008 0.00002 0.00004 0.00002 -0.00002 0.00005 0.00002 0.00001 -0.00005 0.00011 0.00002 0.00002 0.00008 0.00002 -0.00012 -0.00008 -0.00010 -0.00012 0.00001 0.00005 0.00004 0.00004 0.00005 -0.00003 -0.00006 0.00013 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00008 -0.00010 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00008 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00007 -0.00006 0.00000 0.00002 -0.00004 0.00001 0.00008 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00004 -0.00005 -0.00003 0.00005 0.00005 0.00003 0.00002 0.00009 -0.00011 0.00004 0.00000 0.00003 0.00000 -0.00005 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 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-0.00029 -0.00023 -0.00027 -0.00032 -0.00026 0.00232 0.00256 0.00259 0.00271 0.00295 0.00298 0.00187 0.00212 0.00215 -0.00095 -0.00078 -0.00076 -0.00053 -0.00036 -0.00034 -0.00040 -0.00023 -0.00020 0.00018 0.00012 0.00042 -0.00009 -0.00015 0.00015 0.00020 0.00014 0.00044 -0.00023 -0.00153 -0.00038 -0.00168 -0.00045 -0.00175 -0.00014 0.00037 0.00015 0.00015 -0.00004 0.00023 -0.00008 -0.00012 0.00020 0.00014 0.00001 -0.00027 0.00040 0.00008 0.00003 0.00026 0.00010 -0.00039 -0.00025 -0.00009 -0.00036 0.00003 0.00015 0.00015 0.00014 0.00016 -0.00015 -0.00016 0.00033 0.00013 -0.00004 -0.00007 0.00003 0.00008 -0.00053 -0.00042 -0.00070 -0.00077 0.00091 -0.00022 0.00029 -0.00025 0.00009 -0.00013 -0.00004 0.00004 0.00021 -0.00025 0.00010 -0.00003 0.00003 -0.00007 0.00012 -0.00009 0.00007 -0.00013 0.00016 -0.00010 -0.00009 -0.00073 -0.00028 0.00071 0.00015 0.00024 -0.00007 0.00029 -0.00040 0.00042 0.00002 -0.00037 -0.00002 -0.00007 -0.00007 0.00018 0.00014 -0.00014 -0.00003 -0.00009 -0.00009 0.00008 0.00024 -0.00011 -0.00010 -0.00017 0.00009 0.00083 -0.00054 -0.00008 0.00055 -0.00017 -0.00011 -0.00035 0.00038 -0.00042 -0.00016 -0.00028 -0.00015 0.00027 0.00035 -0.00001 0.00031 0.00035 -0.00058 0.00071 0.00043 0.00069 -0.00171 -0.00198 -0.00173 -0.00075 0.00001 -0.00054 0.00154 0.00230 0.00175 0.00008 0.00006 0.00032 -0.00233 -0.00235 -0.00209 -0.00714 -0.00802 -0.00788 -0.00383 -0.00472 -0.00458 0.00456 0.00691 0.00139 0.00374 -0.00052 -0.00040 -0.00026 -0.00035 -0.00023 -0.00010 -0.00029 -0.00016 -0.00003 -0.00018 -0.00069 0.00011 -0.00040 -0.00091 -0.00011 -0.00046 -0.00097 -0.00017 0.00002 -0.00015 0.00012 -0.00013 -0.00029 -0.00002 -0.00001 -0.00018 0.00009 0.00054 0.00045 0.00035 0.00046 0.00037 0.00027 0.00027 0.00018 0.00008 0.00029 -0.00039 -0.00019 0.00050 -0.00019 0.00001 0.00059 -0.00010 0.00011 -0.00029 -0.00032 -0.00007 -0.00019 -0.00022 0.00003 -0.00023 -0.00026 0.00000 0.00295 0.00332 0.00337 0.00312 0.00350 0.00354 0.00241 0.00279 0.00283 -0.00049 -0.00027 0.00038 0.00007 0.00028 0.00093 0.00008 0.00030 0.00094 0.00015 0.00007 0.00015 0.00014 0.00006 0.00014 0.00018 0.00010 0.00018 -0.00050 -0.00287 -0.00066 -0.00302 -0.00113 -0.00350 2.40813 2.79553 2.79871 2.77195 2.79757 2.62917 1.93721 2.93311 2.94930 2.95375 2.09020 2.93024 2.94866 2.95193 2.08853 2.07360 2.09287 2.94835 2.10258 2.95110 2.09999 2.97064 2.09077 2.08606 2.08591 2.09046 2.09236 2.10039 2.90096 2.08730 2.09834 2.11304 2.09049 2.09082 1.98716 2.03423 2.03012 2.31634 2.02321 1.94318 1.95011 1.76282 1.97263 1.90854 1.90196 1.96468 1.94239 1.76644 1.97046 1.91369 1.90064 1.96754 1.74000 2.00675 1.91364 2.01120 1.91304 1.87554 1.90403 1.98705 1.85898 2.02419 1.86143 1.81423 1.90203 1.99366 1.85253 2.00508 1.86240 1.83585 1.82990 1.91608 1.94872 1.93832 1.94619 1.88501 1.82910 1.94654 1.91997 1.94384 1.93912 1.88572 2.05980 1.86003 1.91661 1.88276 1.87702 1.85779 2.11737 1.91050 1.88290 1.82819 1.85864 1.84942 2.01732 1.90604 1.90942 1.87098 1.87398 1.88146 2.07149 2.09004 2.12100 0.92510 -1.36628 2.92812 -2.91949 1.07232 -0.91646 -0.93526 1.33353 -2.93513 2.90759 -1.10680 0.90772 -1.22109 2.95149 0.89605 1.20017 -0.91044 -2.96588 -0.68164 -2.80055 1.47714 2.49568 0.37676 -1.62873 -3.12200 -0.01941 -0.01491 3.08769 1.14594 -1.01526 -3.13027 -0.88145 -3.04264 1.12553 -2.98443 1.13756 -0.97745 -1.07340 1.19793 -3.07484 0.86325 3.13458 -1.13819 3.01746 -0.99440 1.01602 0.54441 -1.53891 2.65427 -1.51351 2.68636 0.59635 2.65303 0.56971 -1.52030 -1.15313 1.00494 3.12262 0.87893 3.03701 -1.12850 2.98647 -1.13864 0.97904 1.09198 -1.17055 3.08544 -0.84778 -3.11031 1.14568 -3.00802 1.01264 -1.01456 -0.53571 -2.64105 1.55007 1.51736 -0.58798 -2.68005 -2.64531 1.53253 -0.55953 1.13438 -3.04158 -1.04406 -1.09657 1.01065 3.00817 -3.13353 -1.02631 0.97121 -1.13322 3.01934 1.01451 1.08338 -1.04725 -3.05208 3.12573 0.99511 -1.00973 -0.00594 2.10118 -2.07883 2.06239 -2.11367 -0.01050 -2.11748 -0.01035 2.09282 -2.46934 0.71166 -0.29997 2.88103 1.65473 -1.44746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000034 0.009087 0.001311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.737708e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 7 8 13 11 14 32 6 7 9 15 6 8 10 16 17 18 11 19 12 20 10 21 22 23 24 25 26 14 27 28 29 30 31 1.2744 1.4791 1.4809 1.4668 1.4804 1.3912 1.0252 1.5522 1.5606 1.563 1.1061 1.5508 1.5602 1.5621 1.1052 1.0972 1.1074 1.5604 1.1128 1.5617 1.1115 1.572 1.1063 1.1038 1.1037 1.1061 1.1073 1.1116 1.5349 1.1045 1.1104 1.1182 1.1062 1.1064 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 8 11 11 14 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 17 2 2 2 4 4 11 2 2 2 5 5 12 4 4 4 10 10 21 5 5 5 9 9 23 3 3 3 7 7 25 8 8 8 14 14 27 2 2 2 29 29 30 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 8 13 13 14 32 32 7 9 15 9 15 15 8 10 16 10 16 16 5 17 18 17 18 18 4 11 19 11 19 19 5 12 20 12 20 20 10 21 22 21 22 22 9 23 24 23 24 24 7 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 3 12 12 113.8865 116.5767 116.3578 132.7606 115.8691 111.3489 111.7168 101.0168 113.0182 109.3583 108.9766 112.5656 111.2785 101.2238 112.8932 109.648 108.8974 112.7358 99.6875 114.9835 109.6394 115.2411 109.6002 107.4663 109.098 113.8919 106.5275 115.9373 106.6437 103.9335 108.9822 114.2116 106.1651 114.8587 106.7062 105.2077 104.8472 109.7873 111.6578 111.0473 111.5007 108.0116 104.8013 111.5334 110.0112 111.3693 111.0894 108.05 118.0237 106.5814 109.8085 107.8266 107.5761 106.4483 121.2845 109.4732 107.8883 104.7678 106.4703 105.9884 115.593 109.2242 109.41 107.1842 107.3509 107.8001 118.6699 119.7308 121.5572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 14 14 14 32 32 32 11 11 32 32 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 7 7 7 15 15 15 8 8 8 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 2 2 2 4 4 4 19 19 19 2 2 2 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 8 8 27 27 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 4 11 19 4 11 19 5 12 20 5 12 20 29 30 31 29 30 31 7 25 26 7 25 26 1 12 1 12 5 17 18 5 17 18 5 17 18 2 11 19 2 11 19 2 11 19 10 21 22 10 21 22 10 21 22 4 17 18 4 17 18 4 17 18 2 12 20 2 12 20 2 12 20 9 23 24 9 23 24 9 23 24 3 25 26 3 25 26 3 25 26 14 27 28 14 27 28 14 27 28 5 23 24 5 23 24 5 23 24 1 3 1 3 1 52.9637 -78.307 167.7292 -167.1763 61.553 -52.4107 -53.5438 76.4054 -168.1399 166.5044 -63.5465 51.9083 -69.9676 169.1049 51.3216 68.8978 -52.0297 -169.8129 -38.6461 -160.0002 85.0853 143.2116 21.8575 -93.057 -179.1392 -1.5079 -0.9339 176.6974 65.6873 -58.1473 -179.3363 -50.4829 -174.3175 64.4936 -170.9788 65.1866 -56.0024 -61.4912 68.6756 -176.1816 49.4836 179.6504 -65.2069 172.9142 -56.919 58.2237 31.1913 -88.1644 152.0711 -86.7105 153.9338 34.1694 152.0081 32.6523 -87.1121 -66.1006 57.5532 178.8929 50.3328 173.9867 -64.6736 171.0969 -65.2492 56.0905 62.5493 -67.0449 176.7938 -48.6026 -178.1968 65.6419 -172.3806 58.0252 -58.1361 -30.6769 -151.3025 88.8163 86.9492 -33.6764 -153.5576 -151.5519 87.8224 -32.0587 64.8264 -174.4603 -60.013 -63.008 57.7053 172.1526 -179.6763 -58.963 55.4843 -64.9009 173.011 58.1055 62.0691 -60.019 -174.9246 179.0865 56.9983 -57.9072 -0.3492 120.3852 -119.117 118.158 -121.1077 -0.6098 -121.3327 -0.5984 119.8995 -141.4538 40.9396 -17.1494 165.244 94.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:13,10,9,6,12,11,5,4,8,7,14,3,2,1/CRV:11.3,14.1/rA:32O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s4;s5s9;s3s7;s8;s2;s1s3s12;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.438897 0.000000 2.216074 3.185601 0.000000 4.664052 2.487931 3.254180 0.000000 4.048444 2.487959 3.738434 2.359058 0.000000 3.762292 2.993944 3.112788 1.542341 1.542292 0.000000 4.382307 1.489760 2.602792 1.558173 2.884096 2.562060 0.000000 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85927 0.96743 0.83875 1.05484 1.05356 1.30585 0.28164 0.30568 0.44602 1.15939 0.83085 0.82705 0.76390 1.21085 0.89380 0.90694 0.38534 0.04974 0.03898 1.15918 0.83114 0.82314 0.70524 1.04891 1.08638 0.97280 0.29005 0.26972 0.13466 1.17435 0.81406 0.72319 0.58801 0.85412 0.84905 0.90837 0.01878 -0.00243 0.21251 1.17434 0.81406 0.72346 0.58568 0.85910 0.87806 0.87540 0.01602 0.14750 0.08451 1.17426 0.81413 0.71874 0.66904 0.93413 0.88623 0.85647 0.26391 0.13641 0.07797 1.17441 0.81402 0.72850 0.59912 0.87167 0.91171 0.78949 0.08615 0.13430 0.01409 1.17441 0.81403 0.72704 0.60925 0.85950 0.82406 0.88808 0.04242 0.04874 0.15401 1.17431 0.81419 0.72477 0.63318 0.87548 0.92138 0.85873 0.14293 0.20757 0.11049 1.17430 0.81419 0.72449 0.63268 0.86284 0.91246 0.88127 0.11564 0.20186 0.14129 1.17432 0.81422 0.72725 0.65034 0.84807 0.86847 0.91473 0.10250 0.16452 0.19736 1.17423 0.81412 0.72492 0.64810 0.88663 0.93738 0.87371 0.07014 0.19589 0.16735 1.17426 0.81430 0.73333 0.69924 0.92102 0.83329 0.93351 0.19880 0.12790 0.23397 1.17453 0.81398 0.79520 0.25711 0.82890 0.79100 0.87526 0.10965 0.11043 0.14216 0.51928 0.25752 0.51840 0.24853 0.52183 0.18872 0.51565 0.26753 0.51055 0.27556 0.51190 0.26081 0.51922 0.25741 0.51629 0.26875 0.51607 0.26919 0.51924 0.25599 0.51098 0.27937 0.51361 0.26108 0.50252 0.25508 0.50737 0.26018 0.51861 0.27194 0.51360 0.25618 0.51389 0.25887 0.49198 0.19226 -2.3632 -2.5059 1.0047 3.5880 -99.1028 -85.0891 -77.0580 -9.1994 1.4499 -0.2297 -12.0195 1.9942 10.0253 -9.1994 1.4499 -0.2297 -29.2905 -2.0887 7.2305 -9.0490 -19.2897 11.0913 15.7366 1.3226 -0.5996 2.5081 -1691.0177 -816.7480 -648.7530 -62.3511 19.2346 8.6139 2.7483 16.8290 4.5716 -428.7928 -344.7653 -248.1515 8.4993 -4.4232 11.5733 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 0 176.13049999999993 AuxInfo=1/0/N:13,10,9,6,12,11,5,4,8,7,14,3,2,1/CRV:11.3,14.1/rA:32O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s4;s5s9;s3s7;s8;s2;s1s3s12;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.540883 0.000000 2.293607 3.191320 0.000000 4.813265 2.476655 3.263082 0.000000 4.186683 2.475946 3.745331 2.371558 0.000000 3.933849 2.994605 3.137207 1.552199 1.550762 0.000000 4.495535 1.479137 2.607158 1.560599 2.885968 2.576321 0.000000 3.766197 1.480931 3.200883 2.882328 1.560152 2.568067 2.480924 0.000000 6.023433 2.831464 4.680244 1.562984 2.483093 2.404052 2.548617 3.228364 0.000000 5.704144 2.826757 4.912396 2.484596 1.562051 2.405797 3.222690 2.552047 1.571983 0.000000 3.729403 2.547998 1.480433 2.645857 3.833633 3.242656 1.560406 3.230222 3.988248 4.581270 0.000000 2.433177 2.555200 2.554709 3.799456 2.630878 3.197523 3.217530 1.561704 4.566922 3.982095 3.207389 0.000000 5.157243 1.466774 3.831263 3.830037 3.826534 4.427008 2.506106 2.504671 4.121691 4.114405 3.103463 3.126594 0.000000 1.274401 3.292384 1.391179 3.777186 3.327629 3.151953 3.273607 2.698995 4.968269 4.749121 2.631286 1.534945 3.940586 0.000000 5.289963 3.424850 3.570481 1.106079 3.389684 2.230559 2.186665 3.936951 2.234534 3.436027 2.869723 4.678565 4.651053 4.355587 0.000000 4.203320 3.422892 4.346929 3.388489 1.105188 2.227051 3.940501 2.184583 3.433495 2.235142 4.718476 2.856681 4.644861 3.622429 4.327739 0.000000 3.009128 3.399842 2.435257 2.247590 2.249383 1.097166 2.879774 2.869058 3.425657 3.428057 2.982115 2.924248 4.692897 2.413645 2.677466 2.677846 0.000000 4.688142 3.994751 4.098051 2.188895 2.187126 1.107449 3.531780 3.525217 2.646816 2.650440 4.227387 4.182434 5.452888 4.097155 2.547912 2.544148 1.777527 0.000000 5.521547 2.088678 3.473811 2.160676 3.807661 3.507794 1.112774 3.395945 2.782120 3.772803 2.123525 4.222756 2.676469 4.297138 2.463601 4.899086 3.899723 4.331563 0.000000 4.516859 2.084465 4.219305 3.806834 2.160175 3.501238 3.391660 1.111455 3.784662 2.790887 4.224042 2.141237 2.664044 3.564940 4.898444 2.461339 3.888943 4.328014 4.144073 0.000000 6.742803 3.926872 5.443242 2.199446 3.229179 2.880049 3.468602 4.232677 1.106306 2.223555 4.790111 5.509731 5.214690 5.782859 2.432131 4.015132 3.902750 2.693497 3.604609 4.781874 0.000000 6.657606 2.793223 5.109775 2.221435 3.254540 3.357824 2.628549 3.589532 1.103815 2.227435 4.158034 4.997460 3.790449 5.500468 2.779430 4.248881 4.298992 3.731284 2.453368 4.001442 1.788158 0.000000 6.208741 2.775268 5.420544 3.247920 2.218984 3.355011 3.569053 2.628896 2.225717 1.103742 4.989254 4.162070 3.767797 5.189883 4.243490 2.783218 4.296050 3.733577 3.973783 2.463442 2.973730 2.378748 0.000000 6.318934 3.922656 5.749503 3.237954 2.201385 2.890873 4.232259 3.471445 2.223967 1.106140 5.535953 4.783060 5.205364 5.505577 4.026594 2.435072 3.915009 2.708923 4.772716 3.610052 2.367343 2.969025 1.788400 0.000000 4.344997 3.467043 2.086489 2.857723 4.533079 3.617358 2.172304 4.196500 4.282820 5.151333 1.107304 4.218188 4.062979 3.423383 2.636740 5.434333 3.325914 4.424669 2.408538 5.226265 4.888436 4.463268 5.677673 6.024359 0.000000 4.211837 2.782990 2.131328 3.562069 4.587711 4.243734 2.172088 3.662951 4.718357 5.269779 1.111561 3.538074 2.767354 3.130988 3.825411 5.465348 4.012024 5.269389 2.382298 4.489559 5.599169 4.670915 5.481638 6.299572 1.777277 0.000000 2.470159 3.483994 3.386630 4.530605 2.881177 3.608854 4.202481 2.192906 5.170068 4.314233 4.234744 1.104484 4.076039 2.107184 5.424612 2.664740 3.300002 4.417627 5.238484 2.439859 6.032713 5.713116 4.502558 4.922231 5.188436 4.618993 0.000000 2.952631 2.780910 2.977436 4.541436 3.556316 4.193459 3.623527 2.176529 5.260628 4.728034 3.471410 1.110419 2.784810 2.134376 5.406402 3.828096 3.938640 5.223003 4.466130 2.424422 6.280750 5.497306 4.697498 5.610548 4.549814 3.445506 1.768770 0.000000 4.698771 2.195186 3.472476 4.390240 4.384179 4.845540 2.945048 2.934682 4.976517 4.968174 2.955081 2.969702 1.118210 3.572798 5.122357 5.111522 4.862034 5.933799 3.214953 3.188420 6.058169 4.753395 4.729229 6.048565 3.955750 2.354912 3.947341 2.341525 0.000000 5.676948 2.108002 4.698151 4.555028 4.059030 4.982427 3.430540 2.709064 4.564375 4.237288 4.142615 3.410957 1.106223 4.538416 5.481122 4.715872 5.328911 5.952633 3.629734 2.391058 5.656895 4.205417 3.640398 5.257763 5.133911 3.837307 4.153759 2.963302 1.790264 0.000000 6.041141 2.110469 4.419992 4.069025 4.556733 4.988712 2.710077 3.432962 4.252533 4.563500 3.371416 4.160119 1.106371 4.797642 4.728618 5.479982 5.333417 5.959887 2.403624 3.624373 5.278534 3.669423 4.187620 5.654239 4.127667 2.899935 5.146251 3.844592 1.792302 1.787754 0.000000 2.381465 4.193009 1.025169 3.930493 4.579253 3.749098 3.444365 4.186091 5.437942 5.763813 2.137064 3.421856 4.796721 2.006178 3.997666 5.102165 2.878139 4.561670 4.206219 5.208003 6.084930 5.915237 6.356633 6.528241 2.279111 2.712525 4.107983 3.822908 4.353810 5.689766 5.312809 0.000000 1.0576892 0.6448276 0.6014671 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 7042 LenP2D= 24600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.38D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.557873197290 -613.534223449697 0.023649747593 -613.770395590964 -0.236172141268 -613.691797516637 0.078598074328 -613.842329876121 -0.150532359484 -613.861914053508 -0.019584177387 -613.862222000099 -0.000307946591 -613.862283099111 -0.000061099013 -613.862295239144 -0.000012140033 -613.862760088479 -0.000464849335 -613.862760950271 -0.000000861791 -613.862760905823 0.000000044448 -613.862761068566 -0.000000162743 -613.862761084266 -0.000000015700 -613.862761085982 -0.000000001716 -613.862761086163 -0.000000000181 -613.862761086174 -0.000000000010 -613.862761086 17 6.110425843608e+02 -3.462584185980e+03 1.221031300109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.29749662e-01 -9.85904028e-01 3.95289725e-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 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 0.048229620 0.047430739 -0.008928780 0.008806276 -0.005914782 -0.000874769 -0.017609453 -0.008791541 0.002107981 -0.002518027 -0.001902921 0.002489918 -0.001521401 0.001064622 -0.004128700 0.001481154 0.005517862 0.001985627 -0.007515271 -0.003187845 0.003430718 -0.009217546 -0.002417229 -0.008367069 -0.002648678 -0.003968732 0.003701165 -0.001145650 0.000790760 -0.006254260 0.004825157 -0.011937860 0.004099337 -0.003015359 -0.001733969 -0.015847906 -0.015177576 0.004912558 -0.000959480 -0.016021013 -0.026428049 0.020346041 0.000568987 -0.001631735 0.000997642 0.000993043 -0.001014937 -0.001087173 0.003545042 -0.001927065 0.000155158 -0.005043379 -0.000306669 -0.001170980 0.006272838 0.006928913 -0.002040077 0.002645451 0.001989915 0.008505955 -0.001347195 0.003014015 0.002891546 0.000358863 -0.002577599 0.000637944 0.000917843 -0.001443752 -0.001868847 -0.000903473 0.004165955 -0.000016119 0.000178923 0.000032684 -0.004960202 -0.004268144 0.001728337 0.002569033 0.000145749 -0.003774429 0.006977770 -0.001422475 0.000308808 0.001840412 0.007736463 -0.000883203 0.001137243 0.000518081 0.000815536 -0.002424460 -0.000351282 -0.001533917 0.002388882 0.002502433 0.002675531 -0.007333548 0.048229620 0.009220799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.871116053375 -613.871143352559 -0.000027299184 -613.871139683196 0.000003669363 -613.871143824718 -0.000004141521 -613.871143928575 -0.000000103857 -613.871143938528 -0.000000009953 -613.871143938750 -0.000000000223 -613.871143938774 -0.000000000023 -613.871143939 8 6.107456157849e+02 -3.447039616810e+03 1.213434443353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 -18.718785 -14.017890 -13.987077 -9.993103 -9.940606 -9.935871 -9.931849 -9.917481 -9.901419 -9.899225 -9.897436 -9.884679 -9.883106 -9.882975 -0.933327 -0.855738 -0.825104 -0.755572 -0.717637 -0.670366 -0.643121 -0.627597 -0.620235 -0.580806 -0.543850 -0.507244 -0.499253 -0.477601 -0.453619 -0.438472 -0.432794 -0.412824 -0.407030 -0.396755 -0.381395 -0.369185 -0.364326 -0.361576 -0.355307 -0.344355 -0.331475 -0.325526 -0.318703 -0.316141 -0.289075 -0.282573 -0.277772 -0.269978 -0.266869 -0.262994 -0.205117 -0.190778 -0.159427 -0.018127 0.051281 0.078077 0.079983 0.086675 0.102518 0.104761 0.106934 0.112093 0.123833 0.128414 0.133304 0.135867 0.138992 0.140500 0.145183 0.160306 0.165529 0.174176 0.179012 0.183072 0.187715 0.197475 0.199636 0.201744 0.209661 0.214076 0.224880 0.232442 0.245026 0.252008 0.254782 0.272767 0.274987 0.288227 0.292342 0.308802 0.312577 0.319041 0.329842 0.345562 0.353999 0.358597 0.369183 0.382461 0.391170 0.396044 0.410967 0.418472 0.433006 0.447368 0.450901 0.460396 0.473417 0.476656 0.480686 0.484483 0.487697 0.494234 0.510043 0.543797 0.549921 0.579420 0.583925 0.617753 0.640069 0.661237 0.687366 0.716262 0.723927 0.755304 0.811595 0.826406 0.841276 0.863320 0.871159 0.879403 0.897232 0.913825 0.949371 0.957348 0.969475 0.980998 0.997893 1.029724 1.038891 1.050733 1.068528 1.073548 1.096595 1.106304 1.115799 1.128024 1.144374 1.174661 1.197155 1.219516 1.236304 1.252466 1.264994 1.292546 1.334186 1.385647 1.424480 1.480671 1.490838 1.562334 1.580263 1.733633 22.432650 22.488741 22.548161 22.572052 22.610373 22.628502 22.652203 22.667082 22.691533 22.696088 22.710273 31.492611 31.565155 41.582753 29.117664 22.045787 22.048216 15.958145 15.958384 15.958881 15.959269 15.957589 15.958337 15.955326 15.958164 15.958189 15.958052 15.956290 2.424565 1.699424 2.061276 1.389147 1.485044 1.484068 1.564938 1.418657 1.456859 1.537668 1.412723 1.480902 1.305073 1.266868 1.282740 1.147708 1.247335 1.085163 1.154941 1.127461 1.288759 1.265542 1.168426 1.140683 1.294070 1.567947 1.326375 1.341970 1.350025 1.629730 1.289638 1.295565 1.407043 1.352467 1.371364 1.389422 1.978575 2.325936 1.808415 2.074754 1.144578 1.252022 1.321146 1.281229 1.189136 1.269479 1.130384 1.131645 1.335448 1.271862 1.207220 1.340074 1.296265 1.418063 1.539472 1.301549 1.289778 1.202864 1.312429 1.352515 1.390496 1.527607 1.387387 1.377738 1.605304 1.521234 1.479660 1.494981 1.330280 1.596264 1.605968 1.591819 1.395133 1.590070 1.300023 1.789172 1.398070 1.375363 1.775427 2.056395 2.081975 2.127088 2.109742 2.207812 1.818265 2.139024 1.571465 2.159809 2.193220 2.492289 2.429919 2.084039 2.235873 2.753498 2.282262 2.157319 1.987956 1.927783 2.616938 2.047934 1.994717 1.914741 2.096375 2.069893 2.055516 1.929077 2.021807 2.191118 2.468107 2.082241 2.392024 2.594419 2.774812 2.510249 2.698938 2.811085 2.558988 2.927592 2.954102 2.810666 2.778042 3.011940 2.886467 2.876756 2.936729 3.006486 2.836665 2.973156 2.695929 2.762199 2.887712 2.775310 2.870096 2.789353 2.827608 2.649974 2.857433 2.821168 2.779816 2.771661 2.781445 3.023010 3.082027 3.041913 3.510741 3.979601 3.418259 5.143223 57.415055 57.407128 57.410751 57.403174 57.400901 57.398745 57.398070 57.398411 57.384056 57.374469 57.387864 80.074159 80.071453 105.843225 6.107456157849D+02 PT1517.900S 2018-04-25T03:02:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 -0.245467 -0.066837 -0.321208 -0.140005 -0.158118 -0.531281 -0.123467 -0.141533 -0.463023 -0.461015 -0.461759 -0.492469 -0.669612 0.101767 0.223198 0.233065 0.289442 0.216811 0.213888 0.227288 0.223373 0.214961 0.214746 0.224767 0.209655 0.225318 0.242401 0.232450 0.209443 0.230214 0.227242 0.315765 0.00000 -9.93587 -9.93185 -9.91748 -9.90142 -9.89923 -9.89744 -9.88468 -9.88311 -9.88298 -0.93333 -0.85574 -0.82510 -0.75557 -0.71764 -0.67037 -0.64312 -0.62760 -0.62024 -0.58081 -0.54385 -0.50724 -0.49925 -0.47760 -0.45362 -0.43847 -0.43279 -0.41282 -0.40703 -0.39675 -0.38140 -0.36919 -0.36433 -0.36158 -0.35531 -0.34436 -0.33148 -0.32553 -0.31870 -0.31614 -0.28907 -0.28257 -0.27777 -0.26998 -0.26687 -0.26299 -0.20512 -0.19078 -0.15943 -0.01813 0.05128 0.07808 0.07998 0.08667 0.10252 0.10476 0.10693 0.11209 0.12383 0.12841 0.13330 0.13587 0.13899 0.14050 0.14518 0.16031 0.16553 0.17418 0.17901 0.18307 0.18772 0.19748 0.19964 0.20174 0.20966 0.21408 0.22488 0.23244 0.24503 0.25201 0.25478 0.27277 0.27499 0.28823 0.29234 0.30880 0.31258 0.31904 0.32984 0.34556 0.35400 0.35860 0.36918 0.38246 0.39117 0.39604 0.41097 0.41847 0.43301 0.44737 0.45090 0.46040 0.47342 0.47666 0.48069 0.48448 0.48770 0.49423 0.51004 0.54380 0.54992 0.57942 0.58393 0.61775 0.64007 0.66124 0.68737 0.71626 0.72393 0.75530 0.81159 0.82641 0.84128 0.86332 0.87116 0.87940 0.89723 0.91383 0.94937 0.95735 0.96948 0.98100 0.99789 1.02972 1.03889 1.05073 1.06853 1.07355 1.09659 1.10630 1.11580 1.12802 1.14437 1.17466 1.19716 1.21952 1.23630 1.25247 1.26499 1.29255 1.33419 1.38565 1.42448 1.48067 1.49084 1.56233 1.58026 1.73363 22.43265 22.48874 22.54816 22.57205 22.61037 22.62850 22.65220 22.66708 22.69153 22.69609 22.71027 31.49261 31.56516 41.58275 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 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 -18.71878 -14.01789 -13.98708 -9.99310 -9.94061 -9.93587 -9.93185 -9.91748 -9.90142 -9.89923 -9.89744 -9.88468 -9.88311 -9.88298 -0.93333 -0.85574 -0.82510 -0.75557 -0.71764 -0.67037 -0.64312 -0.62760 -0.62024 -0.58081 -0.54385 -0.50724 -0.49925 -0.47760 -0.45362 -0.43847 -0.43279 -0.41282 -0.40703 -0.39675 -0.38140 -0.36919 -0.36433 -0.36158 -0.35531 -0.34436 -0.33148 -0.32553 -0.31870 -0.31614 -0.28907 -0.28257 -0.27777 -0.26998 -0.26687 -0.26299 -0.20512 -0.19078 -0.15943 -0.01813 0.05128 0.07808 0.07998 0.08667 0.10252 0.10476 0.10693 0.11209 0.12383 0.12841 0.13330 0.13587 0.13899 0.14050 0.14518 0.16031 0.16553 0.17418 0.17901 0.18307 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85920 0.97121 0.86030 1.04138 1.03643 1.29891 0.29703 0.32392 0.45544 1.15926 0.83102 0.81731 0.73543 1.24058 0.89822 0.91016 0.41122 0.04027 0.03363 1.15918 0.83116 0.82319 0.70525 1.05103 1.07707 0.97949 0.28498 0.26756 0.14022 1.17436 0.81407 0.72313 0.59125 0.85060 0.84748 0.90601 0.02472 0.00362 0.20721 1.17436 0.81407 0.72346 0.58916 0.85478 0.87789 0.87376 0.01392 0.14428 0.08969 1.17428 0.81413 0.71932 0.66858 0.93213 0.88022 0.85226 0.26950 0.12768 0.07755 1.17440 0.81402 0.72928 0.59880 0.86832 0.91763 0.79150 0.07975 0.12667 0.01421 1.17441 0.81403 0.72760 0.61194 0.85462 0.82477 0.89354 0.04771 0.04424 0.13683 1.17434 0.81419 0.72442 0.63990 0.87164 0.91735 0.85159 0.14102 0.20508 0.11169 1.17433 0.81419 0.72410 0.64034 0.86014 0.90725 0.87448 0.11620 0.19602 0.14373 1.17433 0.81421 0.72892 0.64708 0.84837 0.85897 0.92222 0.09995 0.15878 0.18576 1.17426 0.81411 0.72499 0.65413 0.87667 0.93545 0.87063 0.07300 0.18259 0.17172 1.17427 0.81434 0.73293 0.69305 0.92645 0.82742 0.92962 0.21246 0.11889 0.22345 1.17460 0.81403 0.79300 0.27574 0.81691 0.77730 0.86503 0.10887 0.11738 0.15295 0.51850 0.26440 0.51817 0.25343 0.51880 0.20216 0.51510 0.27306 0.51680 0.26896 0.51771 0.25685 0.51660 0.26497 0.51510 0.27492 0.51490 0.27501 0.51671 0.26304 0.51368 0.27539 0.51463 0.25856 0.50723 0.25132 0.50819 0.26787 0.51257 0.29198 0.51233 0.26179 0.51241 0.26590 0.49284 0.19098 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 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 -0.276321 -0.077107 -0.319124 -0.142452 -0.155373 -0.515649 -0.114576 -0.129688 -0.451235 -0.450791 -0.438585 -0.477567 -0.652875 0.104186 0.217098 0.228408 0.279035 0.211841 0.214247 0.225438 0.218427 0.209987 0.210092 0.220255 0.210930 0.226806 0.241453 0.223936 0.195452 0.225880 0.221692 0.316178 0.00000 -1.07544183e+00 -1.15413247e+00 4.41586530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7335 -2.9335 1.1224 4.1638 -100.2658 -85.3551 -77.1250 -9.7329 2.1757 -0.4638 -12.6838 2.2269 10.4569 -9.7329 2.1757 -0.4638 -39.4281 -6.5098 6.5083 -13.0616 -24.5263 12.1591 13.8239 -0.4762 -0.7579 1.6135 -1783.3843 -830.6014 -649.6130 -100.3499 16.3126 -14.5926 -3.4375 12.0387 -0.7782 -443.0966 -353.9875 -249.5236 7.9636 -5.0658 5.1202 0 -613.8711439 9.778E-9 8.885E-5 -9.4301056,1.655628,7.7744776,-7.2361723,1.6176138,-0.3448214 C01 [X(C11H18N2O1)] -1.0754418 -1.1541325 0.4415865 @ 0.000042411 0.000015845 0.000009232 -0.000258887 -0.000041130 -0.000116040 -0.000162039 -0.000045969 0.000108805 0.000035527 0.000073741 -0.000030290 0.000001748 0.000075745 0.000107312 -0.000147209 -0.000032362 -0.000056789 0.000136866 -0.000029832 0.000351487 0.000207579 0.000031476 -0.000162844 0.000007729 0.000025987 -0.000048448 -0.000009789 -0.000000797 0.000064380 -0.000104493 -0.000093766 -0.000144996 -0.000283525 -0.000124808 -0.000017659 0.000130888 -0.000144206 -0.000067463 0.000309310 -0.000053303 -0.000019575 0.000017761 -0.000016391 0.000024026 0.000002991 0.000008290 -0.000015557 0.000101768 -0.000001940 0.000014445 -0.000004017 0.000009619 0.000010516 0.000042595 0.000043180 -0.000061874 0.000040634 -0.000020030 0.000112359 -0.000005565 0.000045255 0.000063027 -0.000004754 -0.000024029 0.000026940 -0.000003898 -0.000004912 -0.000014623 -0.000002375 0.000072192 0.000010544 0.000073683 -0.000023530 -0.000033617 -0.000050019 0.000043945 -0.000041771 -0.000007839 0.000028584 -0.000031300 -0.000008532 0.000015660 -0.000011868 -0.000025884 0.000038199 -0.000002942 -0.000053322 0.000041167 0.000006515 -0.000056681 0.000011488 0.000017383 0.000037336 0.000076631 -0.000049314 176.13049999999993 AuxInfo=1/0/N:13,10,9,6,12,11,5,4,8,7,14,3,2,1/CRV:11.3,14.1/rA:32O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s4;s5s9;s3s7;s8;s2;s1s3s12;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282258 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:13,10,9,6,12,11,5,4,8,7,14,3,2,1/CRV:11.3,14.1/rA:32O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s4;s5s9;s3s7;s8;s2;s1s3s12;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22821.inp" -scrdir="/scratch/" chk=000282258-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 000282258 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 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 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 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 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| 0.000332 0.000088 0.011852 0.003548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.218018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.9884095253 176 408 176 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 176.13049999999993 AuxInfo=1/0/N:13,10,9,6,12,11,5,4,8,7,14,3,2,1/CRV:11.3,14.1/rA:32O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s4;s5s9;s3s7;s8;s2;s1s3s12;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.540883 0.000000 2.293606 3.191320 0.000000 4.813265 2.476654 3.263083 0.000000 4.186682 2.475946 3.745331 2.371558 0.000000 3.933849 2.994605 3.137208 1.552198 1.550763 0.000000 4.495535 1.479137 2.607158 1.560599 2.885968 2.576321 0.000000 3.766196 1.480931 3.200883 2.882327 1.560152 2.568066 2.480924 0.000000 6.023432 2.831464 4.680244 1.562984 2.483093 2.404052 2.548618 3.228364 0.000000 5.704143 2.826757 4.912397 2.484596 1.562051 2.405796 3.222691 2.552046 1.571984 0.000000 3.729403 2.547997 1.480434 2.645857 3.833633 3.242656 1.560405 3.230221 3.988248 4.581270 0.000000 2.433177 2.555201 2.554708 3.799456 2.630877 3.197523 3.217530 1.561704 4.566922 3.982095 3.207389 0.000000 5.157243 1.466774 3.831263 3.830037 3.826534 4.427008 2.506106 2.504671 4.121692 4.114405 3.103462 3.126595 0.000000 1.274400 3.292385 1.391179 3.777187 3.327629 3.151953 3.273608 2.698995 4.968269 4.749121 2.631286 1.534945 3.940587 0.000000 5.289962 3.424850 3.570482 1.106080 3.389685 2.230559 2.186665 3.936951 2.234534 3.436027 2.869723 4.678565 4.651053 4.355588 0.000000 4.203320 3.422892 4.346929 3.388489 1.105188 2.227052 3.940501 2.184583 3.433496 2.235142 4.718476 2.856681 4.644862 3.622428 4.327740 0.000000 3.009127 3.399842 2.435257 2.247590 2.249384 1.097167 2.879774 2.869058 3.425657 3.428058 2.982115 2.924248 4.692897 2.413645 2.677466 2.677847 0.000000 4.688141 3.994752 4.098051 2.188896 2.187127 1.107450 3.531780 3.525217 2.646816 2.650441 4.227387 4.182434 5.452889 4.097155 2.547913 2.544148 1.777527 0.000000 5.521547 2.088678 3.473812 2.160676 3.807662 3.507793 1.112774 3.395945 2.782120 3.772804 2.123524 4.222757 2.676469 4.297138 2.463601 4.899086 3.899723 4.331564 0.000000 4.516859 2.084466 4.219305 3.806834 2.160175 3.501238 3.391660 1.111456 3.784662 2.790887 4.224042 2.141238 2.664044 3.564941 4.898445 2.461339 3.888944 4.328015 4.144073 0.000000 6.742803 3.926871 5.443242 2.199445 3.229180 2.880049 3.468603 4.232676 1.106306 2.223556 4.790111 5.509732 5.214691 5.782859 2.432131 4.015133 3.902750 2.693497 3.604609 4.781874 0.000000 6.657606 2.793223 5.109775 2.221435 3.254540 3.357823 2.628550 3.589532 1.103816 2.227436 4.158034 4.997460 3.790448 5.500469 2.779430 4.248881 4.298992 3.731284 2.453368 4.001442 1.788158 0.000000 6.208741 2.775268 5.420544 3.247920 2.218985 3.355011 3.569054 2.628896 2.225717 1.103742 4.989254 4.162071 3.767797 5.189883 4.243490 2.783219 4.296051 3.733578 3.973783 2.463442 2.973730 2.378748 0.000000 6.318933 3.922656 5.749504 3.237953 2.201385 2.890872 4.232259 3.471445 2.223967 1.106140 5.535953 4.783060 5.205364 5.505576 4.026594 2.435072 3.915009 2.708923 4.772717 3.610052 2.367343 2.969025 1.788400 0.000000 4.344997 3.467043 2.086490 2.857724 4.533079 3.617358 2.172304 4.196501 4.282820 5.151334 1.107305 4.218189 4.062980 3.423384 2.636740 5.434333 3.325914 4.424668 2.408539 5.226266 4.888436 4.463268 5.677673 6.024359 0.000000 4.211836 2.782990 2.131328 3.562069 4.587711 4.243734 2.172088 3.662951 4.718357 5.269780 1.111561 3.538074 2.767355 3.130988 3.825411 5.465348 4.012023 5.269389 2.382299 4.489560 5.599169 4.670915 5.481638 6.299572 1.777277 0.000000 2.470159 3.483994 3.386630 4.530606 2.881177 3.608855 4.202481 2.192906 5.170068 4.314233 4.234744 1.104484 4.076039 2.107184 5.424613 2.664739 3.300002 4.417627 5.238485 2.439860 6.032713 5.713116 4.502559 4.922230 5.188437 4.618993 0.000000 2.952631 2.780909 2.977435 4.541435 3.556315 4.193459 3.623526 2.176529 5.260628 4.728033 3.471409 1.110420 2.784810 2.134377 5.406402 3.828096 3.938641 5.223003 4.466129 2.424422 6.280750 5.497305 4.697498 5.610548 4.549814 3.445505 1.768771 0.000000 4.698771 2.195186 3.472476 4.390240 4.384179 4.845540 2.945048 2.934682 4.976517 4.968174 2.955080 2.969703 1.118210 3.572798 5.122358 5.111522 4.862035 5.933800 3.214954 3.188420 6.058169 4.753395 4.729230 6.048565 3.955751 2.354913 3.947341 2.341524 0.000000 5.676948 2.108002 4.698150 4.555028 4.059030 4.982426 3.430540 2.709064 4.564375 4.237288 4.142614 3.410957 1.106223 4.538416 5.481122 4.715872 5.328912 5.952634 3.629733 2.391058 5.656895 4.205416 3.640398 5.257763 5.133912 3.837307 4.153759 2.963302 1.790264 0.000000 6.041141 2.110469 4.419992 4.069025 4.556734 4.988712 2.710077 3.432962 4.252533 4.563501 3.371415 4.160120 1.106371 4.797643 4.728618 5.479983 5.333418 5.959887 2.403624 3.624373 5.278535 3.669423 4.187621 5.654240 4.127667 2.899935 5.146251 3.844591 1.792302 1.787755 0.000000 2.381464 4.193008 1.025168 3.930493 4.579253 3.749097 3.444364 4.186090 5.437942 5.763813 2.137065 3.421856 4.796722 2.006178 3.997665 5.102165 2.878138 4.561669 4.206219 5.208003 6.084929 5.915237 6.356632 6.528241 2.279111 2.712524 4.107983 3.822908 4.353810 5.689765 5.312808 0.000000 C11H18N2O 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 0 176.13049999999993 AuxInfo=1/0/N:13,10,9,6,12,11,5,4,8,7,14,3,2,1/CRV:11.3,14.1/rA:32O1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s4;s5s9;s3s7;s8;s2;s1s3s12;s4;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0576892 0.6448277 0.6014671 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= 7260 NPrTT= 36394 LenC2= 7042 LenP2D= 24600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.38D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.567977155431 -613.660917966299 -0.092940810868 -613.727280107180 -0.066362140880 -613.179949560620 0.547330546560 -613.822300440256 -0.642350879637 -613.859043662372 -0.036743222115 -613.870356319070 -0.011312656698 -613.870623501913 -0.000267182844 -613.870644987891 -0.000021485978 -613.870646741725 -0.000001753834 -613.871184032606 -0.000537290881 -613.871184899110 -0.000000866504 -613.871184615447 0.000000283663 -613.871184991701 -0.000000376253 -613.871185008438 -0.000000016737 -613.871185009287 -0.000000000849 -613.871185009379 -0.000000000092 -613.871185009376 0.000000000002 -613.871185009 18 6.107453987883e+02 -3.447039441608e+03 1.213434448285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095534. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 1.26D+02 4.27D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 3.08D+01 1.56D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 5.18D-02 1.80D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 2.28D-05 3.53D-04. 50 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 1.32D-09 3.04D-06. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 7.26D-14 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 437 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.306 4.668 120.272 1.922 4.146 120.168 207.215 24.399 209.308 8.462 15.214 208.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2020.300S 2018-04-25T03:11:21.000+02:00 -18.71878 -14.01789 -13.98708 -9.99310 -9.94061 -9.93588 -9.93185 -9.91748 -9.90142 -9.89923 -9.89744 -9.88468 -9.88311 -9.88297 -0.93333 -0.85574 -0.82510 -0.75557 -0.71764 -0.67037 -0.64312 -0.62760 -0.62023 -0.58081 -0.54385 -0.50724 -0.49925 -0.47760 -0.45362 -0.43847 -0.43280 -0.41282 -0.40703 -0.39675 -0.38140 -0.36919 -0.36433 -0.36158 -0.35531 -0.34435 -0.33148 -0.32553 -0.31870 -0.31614 -0.28908 -0.28257 -0.27777 -0.26998 -0.26687 -0.26299 -0.20511 -0.19078 -0.15943 -0.01813 0.05127 0.07808 0.07998 0.08667 0.10252 0.10476 0.10693 0.11209 0.12383 0.12841 0.13330 0.13587 0.13900 0.14050 0.14518 0.16030 0.16552 0.17417 0.17901 0.18307 0.18771 0.19747 0.19964 0.20175 0.20966 0.21408 0.22488 0.23244 0.24503 0.25201 0.25478 0.27277 0.27499 0.28823 0.29234 0.30881 0.31258 0.31904 0.32984 0.34557 0.35400 0.35860 0.36918 0.38246 0.39115 0.39604 0.41096 0.41847 0.43299 0.44736 0.45090 0.46038 0.47341 0.47666 0.48068 0.48448 0.48770 0.49423 0.51003 0.54379 0.54990 0.57941 0.58392 0.61775 0.64007 0.66123 0.68737 0.71626 0.72392 0.75530 0.81158 0.82640 0.84128 0.86332 0.87115 0.87940 0.89722 0.91382 0.94937 0.95735 0.96947 0.98100 0.99789 1.02972 1.03889 1.05073 1.06853 1.07355 1.09659 1.10630 1.11579 1.12802 1.14437 1.17466 1.19716 1.21952 1.23630 1.25246 1.26499 1.29255 1.33418 1.38565 1.42448 1.48067 1.49084 1.56233 1.58026 1.73364 22.43265 22.48874 22.54816 22.57205 22.61037 22.62850 22.65220 22.66708 22.69153 22.69609 22.71027 31.49261 31.56515 41.58276 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 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 -0.276328 -0.077042 -0.319103 -0.142446 -0.155397 -0.515610 -0.114682 -0.129917 -0.451291 -0.450777 -0.438562 -0.477468 -0.652841 0.104173 0.217113 0.228438 0.279038 0.211834 0.214259 0.225484 0.218438 0.210001 0.210098 0.220258 0.210932 0.226817 0.241461 0.223943 0.195452 0.225866 0.221692 0.316168 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 O N N C C C C C C C C C C C -0.276328 -0.077042 -0.002935 0.074666 0.073041 -0.024737 0.099577 0.095567 -0.022852 -0.020422 -0.000813 -0.012064 -0.009831 0.104173 0.00000 1.07727931e+00 1.12609344e+00 5.04944201e-01 1.30306334e+02 4.66847837e+00 1.20272437e+02 1.92158809e+00 4.14584102e+00 1.20168034e+02 -0.0003 -0.0002 0.0008 14.8951 18.1810 23.6355 66.1345 126.6235 139.2534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.9295 126.6126 139.2511 195.6833 220.1221 240.3240 266.6122 271.0028 295.4881 333.4212 383.2701 400.2095 429.3612 465.5361 494.3132 524.4730 536.5207 648.2090 667.4544 699.9208 728.9177 734.1848 761.7454 773.0558 831.3525 843.3254 872.1381 883.7528 893.8410 922.3772 942.4524 962.0917 968.3215 1003.5158 1032.6867 1039.8105 1059.6559 1075.8841 1086.3589 1113.4670 1119.5117 1127.4905 1151.2400 1164.4549 1179.3588 1190.9668 1211.5951 1218.6546 1235.7777 1254.4736 1266.4264 1280.5781 1289.9017 1303.5195 1307.1872 1321.9628 1330.4548 1339.7437 1343.2937 1353.7982 1371.7219 1398.3739 1419.2667 1430.1620 1441.5956 1454.0365 1464.0486 1470.1471 1480.7297 1499.1956 1500.4339 1598.7930 2862.7429 2934.2544 2949.1951 2952.8426 2978.1285 2990.0966 2997.6898 2998.5365 3004.1992 3018.9971 3023.4898 3035.7150 3055.0898 3058.1695 3060.8515 3078.5502 3126.7065 3499.9637 5.2568 3.1455 3.0816 3.0998 1.2550 1.6468 2.6457 2.2852 4.5304 2.8315 3.2793 3.3722 2.8435 3.6610 2.2003 2.4925 4.1642 3.6523 1.5674 4.1902 4.3941 3.6485 3.2715 1.3834 3.4954 2.9786 2.4422 2.4556 2.7269 2.1182 2.1738 2.0387 2.0457 2.2084 1.6109 2.0237 2.4613 1.7049 1.3725 1.4405 1.8423 1.3262 1.6114 2.2015 1.6078 1.3868 1.2660 1.6317 1.3631 1.5799 1.3907 1.3520 1.6560 1.4739 1.5905 1.4092 1.8747 1.6519 1.3782 1.5237 1.4520 1.6406 1.8275 1.1435 1.0768 1.0831 1.1047 1.1037 1.1323 1.0592 1.0950 3.9232 1.0567 1.0741 1.0778 1.0811 1.0685 1.0621 1.0719 1.0717 1.0656 1.0907 1.0873 1.0870 1.1011 1.1001 1.0933 1.1036 1.0917 1.0751 0.0135 0.0297 0.0352 0.0699 0.0358 0.0560 0.1108 0.0989 0.2331 0.1855 0.2838 0.3182 0.3088 0.4675 0.3168 0.4040 0.7062 0.9042 0.4114 1.2094 1.3756 1.1587 1.1185 0.4871 1.4234 1.2481 1.0945 1.1300 1.2836 1.0618 1.1376 1.1118 1.1301 1.3103 1.0122 1.2892 1.6284 1.1627 0.9543 1.0523 1.3604 0.9933 1.2583 1.7588 1.3175 1.1589 1.0949 1.4278 1.2265 1.4649 1.3142 1.3063 1.6234 1.4756 1.6012 1.4510 1.9551 1.7469 1.4652 1.6453 1.6098 1.8902 2.1689 1.3780 1.3185 1.3492 1.3951 1.4054 1.4627 1.4026 1.4524 5.9084 5.1025 5.4484 5.5231 5.5540 5.5837 5.5949 5.6752 5.6775 5.6665 5.8571 5.8560 5.9021 6.0550 6.0619 6.0347 6.1624 6.2882 7.7592 2.8317 0.4412 0.8551 1.9916 0.4255 0.5931 1.0558 0.8102 2.5309 1.6411 7.1552 0.8899 0.2830 5.2867 8.2140 2.6219 7.5547 33.2954 83.3642 3.8720 1.9442 0.6890 6.9000 1.4512 7.3386 8.6478 4.5682 0.7588 1.6603 2.3357 15.0409 3.0276 1.0451 12.4886 15.7039 6.0720 18.9453 1.2500 7.1185 2.2047 9.2139 2.8680 3.3335 21.3130 24.5608 0.5012 6.7912 3.4297 2.1411 23.7783 21.0298 2.0338 2.5766 4.6343 6.0019 2.3401 6.6618 0.2373 25.3985 31.4945 27.2011 44.0646 12.7744 21.1438 17.4074 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