Gaussian 09 GINC-KIMIK2022 CBGUSER 000250760 EM64L-G09RevD.01 10-Feb-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 246.16069999999985 0 1 AuxInfo=1/0/N:17,18,19,15,12,11,9,13,8,10,14,16,6,7,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:38O1O1NNNN2NC3CC3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s6s8;s5s9;s4;s3s6;s1s7s8;s12;s2s4s7;s15;s5;s5;s9;s9;s11;s11;s12;s12;s13;s15;s15;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11444.inp" -scrdir="/scratch/" chk=000250760.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 000250760 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 14 16 8 9 13 10 12 16 11 18 19 10 13 14 16 29 10 14 11 20 21 22 23 15 24 25 26 17 27 28 30 31 32 33 34 35 36 37 38 1.2152 1.215 1.4052 1.4728 1.3866 1.3969 1.4946 1.4265 1.4978 1.4921 1.4932 1.388 1.3753 1.4344 1.4276 1.0316 1.426 1.4427 1.5471 1.1117 1.1235 1.1094 1.1123 1.5356 1.116 1.1149 1.0834 1.5248 1.1084 1.1099 1.0967 1.0967 1.0969 1.1015 1.0998 1.1031 1.108 1.1016 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 8 8 9 10 10 12 11 11 18 10 14 14 16 3 3 10 3 3 3 11 11 20 4 4 6 5 5 5 9 9 22 4 4 4 15 15 24 3 3 6 1 1 7 12 12 12 17 17 27 2 2 4 15 15 15 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 13 13 12 16 16 18 19 19 13 16 29 29 10 14 14 11 20 21 20 21 21 6 8 8 9 22 23 22 23 23 15 24 25 24 25 25 6 26 26 7 8 8 17 27 28 27 28 28 4 7 7 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 124.384 106.7914 128.7551 120.9045 119.2166 119.6402 111.0872 110.7659 110.593 105.1153 126.8036 117.54 115.6548 105.7734 130.5581 123.664 110.824 110.163 108.7335 110.7336 109.7574 106.5155 128.5994 121.0971 110.2933 105.9742 110.7356 113.4475 109.8893 110.4001 106.4214 111.0567 108.0448 108.0888 110.8279 110.7561 107.9445 112.0204 124.3811 123.5946 118.9634 129.3237 111.7123 110.5613 110.126 109.8274 110.0447 110.0284 106.1607 122.0221 120.4992 117.4682 111.8639 111.8159 110.8973 107.6775 107.1757 107.1621 109.2279 115.0528 108.6651 108.6817 106.8872 108.0197 110.2024 108.3579 114.9514 107.181 107.3796 108.492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 8 8 8 13 13 13 8 8 9 9 12 12 16 16 10 10 10 16 16 16 10 10 12 12 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 13 13 10 10 16 16 29 29 14 14 29 29 3 3 14 14 3 3 10 10 3 3 3 20 20 20 21 21 21 4 4 4 24 24 24 25 25 25 12 12 12 27 27 27 28 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 8 8 8 8 9 9 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 16 16 16 16 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 10 10 13 13 14 14 14 14 16 16 16 16 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 10 14 10 14 11 20 21 11 20 21 6 26 6 26 6 8 6 8 15 24 25 15 24 25 2 7 2 7 9 22 23 9 22 23 33 34 35 33 34 35 36 37 38 36 37 38 4 8 3 26 1 8 1 8 2 4 2 4 4 6 4 6 1 7 1 7 5 22 23 5 22 23 5 22 23 17 27 28 17 27 28 17 27 28 30 31 32 30 31 32 30 31 32 -177.9774 2.789 -0.7809 179.9855 85.125 -151.9764 -35.5976 -91.4326 31.4661 147.8448 0.7703 -179.9284 177.8033 -2.8955 4.6983 -176.5856 179.0647 -2.2192 79.4175 -158.8375 -42.2673 -94.9253 26.8197 143.3899 -178.9733 2.1963 -4.5346 176.6351 -148.5711 -29.444 90.1392 88.1044 -152.7685 -33.1853 62.1829 -60.3305 178.4495 -174.3936 63.093 -58.127 -47.9217 -164.9058 73.562 -171.5308 71.4852 -50.047 178.7251 -0.1028 -0.4149 -179.7226 179.9936 -0.2603 0.4813 -179.7726 -179.833 -0.9839 -0.3127 178.5364 -178.3712 0.559 0.9291 179.8594 -0.8608 179.4263 -179.9745 0.3126 -162.1849 78.1322 -38.9519 75.2475 -44.4355 -161.5195 -42.0711 -161.7541 81.1619 178.5436 56.7176 -59.8495 58.4381 -63.3879 -179.955 -61.3432 176.8308 60.2636 -60.5725 60.2953 179.8368 61.3014 -177.8309 -58.2893 177.9394 -61.1929 58.3487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10131 LenP2D= 32315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.33D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00282 0.00300 0.00435 0.00439 0.00465 0.00476 0.00652 0.01082 0.01280 0.01304 0.01316 0.01392 0.01490 0.01540 0.01698 0.01739 0.01843 0.01914 0.03717 0.04121 0.04174 0.04273 0.04837 0.05011 0.05232 0.05328 0.05357 0.05529 0.05564 0.05576 0.06808 0.06957 0.07192 0.07293 0.08052 0.08710 0.09321 0.09611 0.11983 0.12397 0.12680 0.12823 0.15615 0.15734 0.15989 0.16000 0.16000 0.16000 0.16001 0.16018 0.16037 0.16204 0.16373 0.18609 0.19100 0.21086 0.21955 0.22173 0.22839 0.23160 0.24217 0.24762 0.24917 0.24971 0.25033 0.25393 0.25978 0.26527 0.28506 0.28875 0.29849 0.30954 0.31599 0.32060 0.32077 0.32281 0.32453 0.32608 0.32657 0.32773 0.32814 0.32970 0.33227 0.33345 0.33508 0.33538 0.33684 0.33778 0.34029 0.34047 0.34073 0.34447 0.35585 0.36066 0.38154 0.38897 0.39302 0.40307 0.41133 0.42695 0.42768 0.45126 0.47091 0.48144 0.48776 0.77509 0.97602 RFO step: Lambda=-4.02065787D-07. 1 2 0.00074941 0.00000042 0.00000037 0.00000022 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 R38 R39 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 A70 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 2.40039 2.38466 2.65364 2.79484 2.61449 2.62863 2.80587 2.66724 2.78934 2.78839 2.79796 2.62339 2.57271 2.69572 2.68462 1.93668 2.66313 2.72706 2.93284 2.08403 2.08146 2.08978 2.10805 2.91880 2.08461 2.08619 2.05512 2.91593 2.09063 2.09052 2.09011 2.09042 2.08726 2.08743 2.11477 2.08845 2.08373 2.08782 2.11250 2.19702 1.85342 2.23069 2.11141 2.08662 2.08459 1.99491 1.97275 1.96043 1.81230 2.26466 2.02647 1.99205 1.83946 2.29597 2.14731 1.96076 1.89607 1.88705 1.91692 1.90779 1.89392 2.20236 2.13552 1.94522 1.91089 1.90782 1.96338 1.90530 1.90113 1.87436 1.96346 1.86674 1.87350 1.92354 1.92363 1.91118 1.97432 2.13887 2.16997 2.12169 2.24100 1.92049 1.93829 1.90277 1.90347 1.91960 1.91950 1.87912 2.15176 2.11989 2.01152 1.94077 1.94067 1.93570 1.88411 1.87987 1.88015 1.92106 1.98258 1.90766 1.88899 1.88156 1.87899 1.92845 1.91443 1.96383 1.89483 1.86970 1.89072 -3.08686 0.08699 -0.00975 -3.11908 1.36458 -2.79427 -0.74216 -1.69861 0.42572 2.47784 0.00881 -3.14076 3.08428 -0.06530 0.03894 -3.11819 -3.13914 -0.01309 1.48322 -2.68558 -0.63582 -1.62193 0.49246 2.54222 -3.12689 0.02171 -0.02122 3.12738 -2.52486 -0.43855 1.64194 1.48676 -2.71011 -0.62962 0.95166 -1.16952 3.01502 -3.05390 1.10811 -0.99054 -0.80004 -2.88837 1.28889 -3.08891 1.10595 -0.99998 3.12472 -0.00277 -0.00382 -3.13726 3.13914 -0.00517 -0.00143 3.13745 3.13537 -0.01309 -0.00723 3.12749 -3.12012 0.00799 -0.00733 3.12079 -0.02470 3.11985 -3.12918 0.01536 -2.97787 1.21745 -0.82429 1.19290 -0.89496 -2.93670 -0.88314 -2.97100 1.27045 3.14055 1.02279 -1.02455 1.05897 -1.05878 -3.10612 -1.05244 3.11299 1.06564 -1.05213 1.04797 3.13966 1.05573 -3.12736 -1.03567 3.12240 -1.06069 1.03099 0.00024 0.00022 -0.00006 0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00005 0.00001 0.00001 0.00011 0.00000 0.00001 -0.00006 0.00001 -0.00003 -0.00005 -0.00008 -0.00003 0.00006 -0.00001 0.00002 0.00005 0.00002 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00004 -0.00006 -0.00004 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00007 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00005 0.00004 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00011 -0.00009 0.00008 0.00006 0.00001 -0.00002 -0.00002 0.00007 0.00011 0.00002 0.00010 0.00001 -0.00008 -0.00010 0.00001 0.00001 -0.00006 -0.00016 -0.00002 0.00007 0.00001 0.00011 0.00006 0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 -0.00003 -0.00002 -0.00005 0.00001 -0.00010 -0.00006 0.00015 0.00002 -0.00009 0.00007 -0.00018 -0.00004 -0.00025 -0.00007 -0.00012 0.00003 0.00009 0.00008 -0.00003 -0.00003 -0.00019 0.00021 -0.00019 0.00000 0.00012 0.00006 0.00002 0.00001 -0.00003 0.00025 -0.00004 0.00003 -0.00007 -0.00011 -0.00007 -0.00001 -0.00005 0.00004 0.00001 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0.00041 0.00045 0.00035 0.00007 0.00006 0.00005 0.00005 0.00003 0.00002 0.00013 0.00011 0.00010 0.00028 0.00024 -0.00007 -0.00008 0.00002 -0.00002 -0.00010 -0.00005 -0.00002 -0.00010 0.00002 0.00018 -0.00002 0.00006 -0.00010 0.00001 -0.00014 -0.00010 -0.00018 -0.00008 0.00006 -0.00004 0.00002 0.00012 -0.00001 -0.00005 0.00003 0.00016 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00004 0.00011 -0.00003 -0.00005 -0.00007 0.00013 0.00013 0.00006 -0.00017 0.00012 -0.00007 -0.00003 0.00006 0.00011 -0.00022 -0.00002 0.00009 -0.00015 0.00005 0.00001 -0.00010 0.00007 0.00013 0.00024 -0.00028 0.00008 -0.00024 0.00006 -0.00005 0.00006 -0.00001 0.00005 -0.00013 -0.00010 0.00026 -0.00011 0.00004 0.00002 -0.00008 -0.00011 -0.00003 0.00008 0.00012 -0.00005 -0.00008 0.00013 0.00001 0.00012 -0.00013 0.00010 -0.00008 -0.00004 -0.00007 0.00001 0.00009 -0.00003 0.00004 -0.00001 -0.00004 0.00007 0.00000 -0.00006 0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00011 -0.00010 -0.00002 -0.00010 0.00002 0.00022 0.00001 -0.00013 -0.00017 0.00027 0.00013 0.00056 -0.00130 -0.00094 -0.00089 -0.00167 -0.00131 -0.00126 -0.00019 0.00018 0.00012 0.00049 0.00036 0.00028 0.00074 0.00065 0.00075 0.00067 0.00072 0.00038 0.00030 0.00034 0.00014 -0.00044 0.00052 -0.00006 0.00100 0.00127 0.00117 0.00116 0.00143 0.00133 -0.00026 -0.00032 -0.00016 -0.00026 -0.00031 -0.00016 0.00094 0.00074 0.00096 0.00096 0.00076 0.00098 -0.00016 -0.00008 0.00017 -0.00021 -0.00016 0.00037 -0.00055 -0.00003 -0.00066 -0.00009 -0.00027 0.00030 0.00005 -0.00003 -0.00034 -0.00042 -0.00007 -0.00064 0.00043 -0.00014 0.00113 0.00110 0.00097 0.00067 0.00064 0.00051 0.00069 0.00066 0.00053 0.00004 0.00012 0.00008 0.00015 0.00023 0.00019 -0.00004 0.00004 0.00001 -0.00016 -0.00022 -0.00018 -0.00025 -0.00031 -0.00027 -0.00017 -0.00023 -0.00020 0.00039 0.00035 -0.00015 -0.00001 0.00007 -0.00001 -0.00012 -0.00007 0.00006 0.00002 0.00004 0.00029 -0.00001 -0.00002 -0.00020 0.00002 -0.00013 -0.00015 -0.00034 -0.00010 0.00014 -0.00003 0.00012 0.00018 0.00002 -0.00003 0.00002 0.00020 -0.00003 -0.00006 -0.00002 -0.00001 -0.00003 -0.00008 0.00011 -0.00006 -0.00007 -0.00012 0.00013 0.00003 0.00000 -0.00003 0.00014 -0.00016 0.00004 -0.00012 0.00007 -0.00047 -0.00009 -0.00003 -0.00011 0.00014 0.00010 -0.00012 0.00004 -0.00006 0.00045 -0.00047 0.00009 -0.00012 0.00012 -0.00003 0.00007 -0.00003 0.00030 -0.00016 -0.00007 0.00019 -0.00022 -0.00003 0.00001 -0.00013 -0.00008 -0.00002 0.00002 0.00020 0.00003 -0.00016 0.00014 -0.00007 0.00011 -0.00004 0.00003 -0.00007 -0.00005 -0.00007 -0.00001 0.00016 -0.00010 -0.00003 0.00014 -0.00004 0.00004 -0.00002 -0.00006 0.00007 0.00001 -0.00008 0.00001 0.00001 0.00001 0.00017 -0.00011 0.00007 -0.00022 0.00005 0.00017 0.00003 -0.00009 0.00007 -0.00043 0.00016 -0.00034 0.00067 0.00105 0.00118 0.00056 0.00094 0.00107 -0.00021 0.00001 -0.00011 0.00011 -0.00015 0.00016 0.00046 0.00076 0.00004 -0.00007 0.00005 -0.00056 -0.00067 -0.00055 0.00131 -0.00113 0.00191 -0.00053 -0.00083 -0.00052 -0.00072 -0.00011 0.00020 0.00000 -0.00009 -0.00004 0.00008 -0.00053 -0.00049 -0.00037 -0.00102 -0.00113 -0.00090 -0.00048 -0.00060 -0.00036 0.00023 -0.00005 0.00016 -0.00007 0.00031 0.00000 -0.00027 -0.00058 -0.00160 0.00080 -0.00102 0.00137 -0.00034 -0.00007 0.00011 0.00038 -0.00022 0.00011 -0.00081 -0.00047 0.00000 -0.00009 -0.00004 -0.00059 -0.00069 -0.00063 -0.00072 -0.00081 -0.00075 0.00044 0.00056 0.00043 0.00062 0.00073 0.00060 0.00037 0.00049 0.00035 -0.00009 -0.00016 -0.00013 -0.00020 -0.00027 -0.00025 -0.00004 -0.00012 -0.00009 2.40078 2.38501 2.65348 2.79483 2.61457 2.62862 2.80575 2.66717 2.78940 2.78841 2.79800 2.62367 2.57270 2.69570 2.68442 1.93670 2.66300 2.72691 2.93250 2.08393 2.08160 2.08975 2.10817 2.91897 2.08463 2.08616 2.05514 2.91613 2.09060 2.09046 2.09009 2.09041 2.08723 2.08735 2.11489 2.08839 2.08366 2.08770 2.11263 2.19705 1.85342 2.23067 2.11155 2.08645 2.08463 1.99479 1.97283 1.95996 1.81221 2.26463 2.02636 1.99219 1.83955 2.29585 2.14735 1.96071 1.89652 1.88657 1.91700 1.90767 1.89404 2.20232 2.13559 1.94519 1.91119 1.90765 1.96331 1.90549 1.90092 1.87432 1.96348 1.86661 1.87343 1.92352 1.92365 1.91137 1.97435 2.13870 2.17010 2.12162 2.24111 1.92046 1.93832 1.90271 1.90342 1.91952 1.91949 1.87928 2.15165 2.11986 2.01166 1.94073 1.94071 1.93568 1.88404 1.87994 1.88016 1.92098 1.98260 1.90767 1.88899 1.88173 1.87888 1.92852 1.91421 1.96388 1.89501 1.86973 1.89063 -3.08679 0.08656 -0.00959 -3.11942 1.36525 -2.79322 -0.74098 -1.69806 0.42666 2.47891 0.00860 -3.14074 3.08416 -0.06519 0.03879 -3.11804 -3.13868 -0.01232 1.48326 -2.68565 -0.63576 -1.62249 0.49179 2.54167 -3.12558 0.02058 -0.01931 3.12685 -2.52569 -0.43906 1.64123 1.48665 -2.70991 -0.62962 0.95157 -1.16956 3.01509 -3.05443 1.10762 -0.99091 -0.80106 -2.88951 1.28800 -3.08939 1.10535 -1.00034 3.12494 -0.00282 -0.00365 -3.13733 3.13945 -0.00517 -0.00170 3.13687 3.13378 -0.01229 -0.00826 3.12886 -3.12046 0.00792 -0.00722 3.12116 -0.02492 3.11996 -3.12999 0.01490 -2.97787 1.21735 -0.82433 1.19231 -0.89565 -2.93733 -0.88385 -2.97181 1.26969 3.14099 1.02335 -1.02412 1.05959 -1.05805 -3.10552 -1.05207 3.11347 1.06600 -1.05221 1.04781 3.13952 1.05554 -3.12763 -1.03592 3.12235 -1.06082 1.03090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000033 0.003824 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.650242e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 14 16 8 9 13 10 12 16 11 18 19 10 13 14 16 29 10 14 11 20 21 22 23 15 24 25 26 17 27 28 30 31 32 33 34 35 36 37 38 1.2702 1.2619 1.4042 1.479 1.3835 1.391 1.4848 1.4114 1.4761 1.4756 1.4806 1.3882 1.3614 1.4265 1.4206 1.0248 1.4093 1.4431 1.552 1.1028 1.1015 1.1059 1.1155 1.5446 1.1031 1.104 1.0875 1.543 1.1063 1.1063 1.106 1.1062 1.1045 1.1046 1.1191 1.1052 1.1027 1.1048 1.1179 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A70 8 8 9 10 10 12 11 11 18 10 14 14 16 3 3 10 3 3 3 11 11 20 4 4 6 5 5 5 9 9 22 4 4 4 15 15 24 3 3 6 1 1 7 12 12 12 17 17 27 2 2 4 15 15 15 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 13 13 12 16 16 18 19 19 13 16 29 29 10 14 14 11 20 21 20 21 21 6 8 8 9 22 23 22 23 23 15 24 25 24 25 25 6 26 26 7 8 8 17 27 28 27 28 28 4 7 7 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 125.88 106.1933 127.8093 120.9749 119.5544 119.4381 114.2996 113.0304 112.3243 103.837 129.7554 116.1084 114.1362 105.3933 131.5493 123.0317 112.3434 108.6368 108.1198 109.8312 109.3085 108.5138 126.1858 122.3564 111.4528 109.4859 109.31 112.4936 109.1654 108.9269 107.3927 112.4982 106.9564 107.3437 110.2109 110.2156 109.5023 113.1205 122.548 124.3298 121.5639 128.3997 110.0362 111.0558 109.0208 109.0605 109.9849 109.9791 107.6654 123.2866 121.4608 115.2514 111.1981 111.1921 110.9075 107.9514 107.7087 107.7248 110.0689 113.5936 109.3009 108.2309 107.8055 107.6582 110.4919 109.6886 112.5192 108.5659 107.1261 108.3302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 13 13 8 8 8 13 13 13 8 8 9 9 12 12 16 16 10 10 10 16 16 16 10 10 12 12 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 13 13 10 10 16 16 29 29 14 14 29 29 3 3 14 14 3 3 10 10 3 3 3 20 20 20 21 21 21 4 4 4 24 24 24 25 25 25 12 12 12 27 27 27 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 8 8 8 8 9 9 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 16 16 16 16 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 10 10 13 13 14 14 14 14 16 16 16 16 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 10 14 10 14 11 20 21 11 20 21 6 26 6 26 6 8 6 8 15 24 25 15 24 25 2 7 2 7 9 22 23 9 22 23 33 34 35 33 34 35 36 37 38 36 37 38 4 8 3 26 1 8 1 8 2 4 2 4 4 6 4 6 1 7 1 7 5 22 23 5 22 23 5 22 23 17 27 28 17 27 28 17 27 28 30 31 32 30 31 32 30 31 -176.8642 4.9844 -0.5587 -178.7101 78.1845 -160.1001 -42.5224 -97.3234 24.3921 141.9698 0.505 -179.9522 176.716 -3.7412 2.2311 -178.6593 -179.8593 -0.7498 84.9821 -153.8724 -36.4296 -92.9298 28.2156 145.6585 -179.1576 1.2439 -1.2156 179.1858 -144.6638 -25.1268 94.0764 85.1852 -155.2778 -36.0746 54.526 -67.0086 172.7478 -174.9754 63.49 -56.7536 -45.8391 -165.4915 73.8481 -176.9816 63.366 -57.2944 179.0331 -0.1588 -0.2186 -179.752 179.8593 -0.2963 -0.0818 179.7626 179.6436 -0.7498 -0.4143 179.1923 -178.7698 0.4581 -0.4199 178.8079 -1.4149 178.7543 -179.2889 0.8803 -170.6195 69.7547 -47.2283 68.3484 -51.2774 -168.2604 -50.6001 -170.2259 72.7912 179.9401 58.6016 -58.7024 60.6746 -60.6638 -177.9678 -60.3006 178.3609 61.0569 -60.2824 60.0441 179.889 60.4891 -179.1845 -59.3396 178.9002 -60.7733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.16069999999985 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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5.798905 1.388236 2.704766 1.409266 3.678355 0.000000 3.525803 7.117788 2.518173 5.612153 1.476056 4.539841 5.061529 3.324128 1.551990 4.429746 0.000000 5.692405 2.843871 4.722588 1.484801 8.238504 2.979080 3.767353 3.812177 6.178363 2.503097 6.835699 0.000000 4.446299 5.752459 1.383529 3.521703 4.809006 1.361419 4.489237 2.229277 2.571045 2.164411 3.487831 4.286975 0.000000 1.270233 3.697492 2.596651 2.940571 4.732867 3.683540 1.426515 1.443097 3.231891 2.507135 3.737868 4.425156 3.653504 0.000000 6.430494 3.573762 5.361168 2.519015 8.589301 3.568319 4.576088 4.560629 6.773345 3.309807 7.138457 1.544561 4.830143 5.200736 0.000000 3.705120 1.261910 4.208337 1.411445 7.125381 3.736836 1.420640 2.841715 5.381955 2.421555 5.917830 2.501365 4.550384 2.577825 3.375936 0.000000 7.937822 4.667401 6.711650 3.875532 10.027864 4.687915 6.009940 6.003504 8.149756 4.674339 8.562253 2.545428 5.995919 6.692993 1.543044 4.711987 0.000000 5.475264 9.430570 4.945871 8.054842 1.475554 6.904759 7.317819 5.790622 3.731553 6.895046 2.479624 9.257056 5.765328 6.008913 9.415978 8.279690 10.812608 0.000000 3.649389 8.164878 4.426383 7.202475 1.480617 6.649920 5.867142 4.863106 3.206721 6.217773 2.465962 8.600396 5.662969 4.566393 9.047238 7.084627 10.550217 2.455447 0.000000 4.255808 7.508929 2.108558 5.665649 2.792208 4.031518 5.576112 3.415905 1.102822 4.315125 2.187735 6.757046 2.717755 4.242326 7.365350 6.249481 8.644781 3.856499 3.768137 0.000000 2.665666 6.578127 2.100912 5.181017 2.642314 4.343979 4.399142 2.761945 1.101461 4.041375 2.179992 6.509997 3.349699 2.994056 7.267335 5.371616 8.678734 4.082716 2.873860 1.789095 0.000000 4.474731 7.565019 2.847870 5.869929 2.116888 4.480927 5.703578 3.802401 2.181400 4.643931 1.105862 6.932043 3.407050 4.477932 7.054555 6.367787 8.395081 2.520648 3.374993 2.460064 3.083310 0.000000 2.931992 6.379187 2.674914 5.119773 2.164036 4.510690 4.342115 2.998514 2.185455 4.120996 1.115531 6.393259 3.733193 3.136774 6.617463 5.245884 8.098208 3.060750 2.609502 3.093233 2.595076 1.790209 0.000000 6.102697 2.437340 5.563791 2.092106 9.045166 3.975424 3.955794 4.519096 6.987467 3.340377 7.688244 1.103129 5.248626 4.874529 2.186285 2.567029 2.799236 10.125836 9.275712 7.607121 7.189736 7.878015 7.189358 0.000000 6.126605 3.797861 4.660314 2.097775 8.356342 2.634818 4.445045 4.010190 6.135555 2.628754 6.953723 1.103966 3.972820 4.869659 2.186971 3.323925 2.796628 9.380422 8.842894 6.548002 6.522457 6.983917 6.681896 1.802431 0.000000 5.335239 6.813129 2.171601 4.539965 4.933294 2.169362 5.567165 3.271404 2.887073 3.219582 3.742330 5.143606 1.087523 4.662557 5.584013 5.625580 6.608675 5.726561 5.990498 2.618320 3.782327 3.434622 4.236710 6.133924 4.684996 0.000000 6.274041 3.147134 5.706570 2.756431 8.650358 4.251032 4.322537 4.746618 7.038390 3.700316 7.242028 2.173342 5.407569 5.113818 1.106314 3.165208 2.184443 9.452308 8.976471 7.755351 7.465571 7.225125 6.570161 2.516243 3.092222 6.244614 0.000000 6.292155 4.277271 4.833895 2.757808 7.928328 3.044699 4.766427 4.264836 6.196761 3.075440 6.458559 2.173813 4.189444 5.104489 1.106255 3.796606 2.184325 8.650548 8.526822 6.725373 6.826768 6.241759 6.009558 3.091677 2.519893 4.840353 1.786201 0.000000 2.547580 2.502311 4.617292 3.294602 6.554720 5.108348 1.024847 3.287312 5.314118 3.728781 5.667378 4.557473 5.475145 2.090930 5.316305 2.063787 6.703366 7.763757 6.099082 6.327480 4.968925 6.395869 4.871354 4.565978 5.311286 6.543727 4.910060 5.600050 0.000000 8.293961 4.482645 7.373733 4.194518 10.747795 5.411810 6.185942 6.525593 8.826458 5.216752 9.302154 2.811928 6.754918 7.053543 2.199669 4.800730 1.106037 11.608347 11.159717 9.368981 9.251719 9.230905 8.786364 2.613056 3.167751 7.438222 2.544710 3.110467 6.766231 0.000000 8.306754 5.337002 6.719001 4.193785 10.174671 4.523233 6.503214 6.182299 8.169198 4.791682 8.705058 2.809999 5.822951 7.045709 2.199718 5.237872 1.106202 10.964724 10.800529 8.533603 8.742404 8.482378 8.374940 3.169036 2.607612 6.302640 3.110694 2.546409 7.282150 1.789187 0.000000 8.574385 5.410912 7.332242 4.702705 10.433881 5.372039 6.713618 6.681433 8.719531 5.415590 8.968450 3.511071 6.603526 7.365710 2.194856 5.478550 1.104529 11.095640 11.001516 9.218085 9.321119 8.706138 8.471524 3.812154 3.809407 7.152838 2.532225 2.530404 7.377144 1.785077 1.785393 0.000000 6.083178 9.749017 4.953080 8.159916 2.125102 6.716886 7.740500 5.970480 3.831854 6.926007 2.706982 9.249207 5.528388 6.434089 9.344329 8.564213 10.661272 1.104618 3.409632 3.717677 4.412895 2.318534 3.469350 10.187512 9.273640 5.300446 9.480747 8.494733 8.299529 11.523947 10.726573 10.908962 0.000000 5.600609 9.354493 5.359032 8.131069 2.179784 7.189517 7.322351 6.017439 4.329394 7.079943 2.861661 9.317136 6.182620 6.125065 9.331882 8.271786 10.737019 1.119090 2.802376 4.647243 4.701703 2.831221 3.065503 10.173726 9.551218 6.246540 9.256198 8.567269 7.704864 11.529882 10.984390 10.934328 1.801669 0.000000 6.120442 10.316978 5.819649 9.005597 2.115809 7.869383 8.130143 6.673438 4.487664 7.842313 3.416961 10.247764 6.684807 6.795274 10.469231 9.171973 11.877338 1.105161 2.678256 4.507942 4.658734 3.569200 4.010691 11.089779 10.356443 6.605022 10.500848 9.724549 8.508353 12.656069 12.019024 12.182948 1.785542 1.795569 0.000000 2.769545 7.415871 3.965103 6.550491 2.133346 6.194299 5.080661 4.230596 2.878630 5.632303 2.632629 7.990172 5.297853 3.782014 8.589107 6.350197 10.097289 3.411254 1.102661 3.575835 2.227680 3.704131 2.657331 8.586461 8.235720 5.756202 8.530251 8.174927 5.280860 10.630199 10.346178 10.637174 4.243306 3.791939 3.703954 0.000000 4.538143 9.155995 5.344889 8.224242 2.124880 7.609869 6.833313 5.853945 4.016838 7.221660 3.401435 9.630604 6.555950 5.535145 10.124421 8.087468 11.622307 2.737942 1.104826 4.377003 3.587081 4.218257 3.689940 10.289608 9.835482 6.791650 10.069157 9.603256 7.007656 12.227151 11.845482 12.088630 3.712383 3.207791 2.491919 1.792281 0.000000 3.733003 8.052795 4.908967 7.300715 2.170191 6.997920 5.825743 5.131572 3.896423 6.446570 2.883139 8.695544 6.142996 4.668873 9.011064 7.057375 10.533092 2.739245 1.117887 4.602836 3.657399 3.693984 2.628819 9.344096 9.062976 6.561877 8.811678 8.509540 5.950909 11.125818 10.887829 10.910045 3.774461 2.619043 3.034741 1.786478 1.801986 0.000000 0.7246849 0.1862897 0.1617060 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= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10073 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.36D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -891.336523552621 -891.055928753313 0.280594799308 -891.623980970793 -0.568052217480 -891.716184146498 -0.092203175705 -891.746194112826 -0.030009966329 -891.756643097076 -0.010448984250 -891.757870738818 -0.001227641742 -891.757943608728 -0.000072869910 -891.757957138398 -0.000013529670 -891.758054090641 -0.000096952243 -891.758053618505 0.000000472136 -891.758054536851 -0.000000918346 -891.758054651044 -0.000000114193 -891.758054697528 -0.000000046484 -891.758054701296 -0.000000003768 -891.758054701499 -0.000000000202 -891.758054701524 -0.000000000025 -891.758054701521 0.000000000003 -891.758054702 18 8.878586653626e+02 -5.030287641512e+03 1.775005609615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.46572157e-01 1.17909641e+00 3.45438299e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.071544403 -0.036631133 -0.001797137 0.055725881 -0.038489377 0.012258028 0.006118633 0.001738611 -0.004719621 -0.006441982 0.003756340 -0.001890061 0.004789564 0.003593470 0.020986142 -0.001456101 0.003708441 -0.000316668 0.005859508 0.020058603 -0.002365910 0.013127946 0.007344432 0.000279589 -0.003833321 -0.005362152 -0.006310287 -0.016877289 -0.006726213 -0.001340617 -0.008952654 -0.001534156 -0.008808456 -0.001814753 -0.004873780 -0.006816073 0.014026323 -0.013882433 0.002442182 0.060520909 0.022211345 0.002023748 -0.005308382 0.000615210 0.004148493 -0.042432258 0.028844638 -0.011145308 0.004151824 0.003188828 0.003904288 -0.005308481 -0.000118996 -0.015549234 -0.001177696 -0.000516018 -0.019130715 0.003555853 -0.001803076 0.004681194 0.003987333 0.011374347 0.007407428 -0.002404509 -0.002057169 -0.001607536 0.000124802 -0.002787566 -0.000086799 -0.007280491 0.003418539 0.002641146 -0.002471249 -0.003881508 0.004819167 -0.002669426 0.001398868 -0.000635686 0.000861729 -0.001174037 -0.002401934 0.001180676 -0.001080541 -0.002458888 0.000382042 0.006891228 -0.000864118 0.003839913 -0.004635937 -0.001329212 0.000005924 0.004323002 -0.004560636 0.000869418 0.002184706 0.004832729 0.000569242 0.002540233 0.000278034 0.004374909 -0.002213183 0.009104958 -0.001083197 -0.001225792 0.000357998 -0.001982126 0.001930067 0.002645812 -0.002825503 -0.001271110 0.000830616 0.001791391 0.001143268 0.010493342 0.071544403 0.013886129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.772102375898 -891.772125587661 -0.000023211763 -891.772125200138 0.000000387524 -891.772125711650 -0.000000511512 -891.772125766128 -0.000000054478 -891.772125777731 -0.000000011603 -891.772125778506 -0.000000000775 -891.772125778593 -0.000000000086 -891.772125778592 0.000000000001 -891.772125779 9 8.876278665823e+02 -5.011268164152e+03 1.765527183037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.753843 -18.748441 -14.087230 -14.068183 -14.055632 -14.016516 -13.997381 -10.047428 -10.030458 -9.990318 -9.983136 -9.959762 -9.954303 -9.938297 -9.934784 -9.917141 -9.907777 -9.897692 -9.886442 -0.990302 -0.969225 -0.958182 -0.899401 -0.857508 -0.845809 -0.832680 -0.734829 -0.712602 -0.697493 -0.643664 -0.638863 -0.631403 -0.617111 -0.604325 -0.560846 -0.536628 -0.534564 -0.524676 -0.510299 -0.464350 -0.461248 -0.448341 -0.435118 -0.425819 -0.423628 -0.416382 -0.411361 -0.403760 -0.390872 -0.382708 -0.380940 -0.376852 -0.367250 -0.354891 -0.352156 -0.346728 -0.342939 -0.333425 -0.326266 -0.324150 -0.314095 -0.310560 -0.292907 -0.283806 -0.255362 -0.252135 -0.247086 -0.241895 -0.220060 -0.202912 -0.167235 -0.079215 -0.032384 -0.019800 0.055202 0.062236 0.066756 0.072356 0.080301 0.084254 0.093002 0.098202 0.101483 0.108545 0.111884 0.114093 0.121846 0.122748 0.128752 0.136063 0.138994 0.147770 0.156539 0.164226 0.166324 0.169527 0.174511 0.175044 0.183970 0.186121 0.188798 0.192056 0.200567 0.206636 0.209418 0.214530 0.219020 0.225108 0.234148 0.243699 0.245717 0.253006 0.259073 0.264845 0.273000 0.280544 0.289285 0.294983 0.300443 0.304121 0.308483 0.315951 0.321042 0.329381 0.330850 0.335639 0.342653 0.350635 0.355418 0.362104 0.375247 0.378628 0.383011 0.387758 0.390382 0.403567 0.411935 0.424998 0.438037 0.450725 0.457638 0.467756 0.474673 0.490694 0.502776 0.515482 0.528471 0.542246 0.554330 0.575202 0.592171 0.598012 0.611829 0.622027 0.644883 0.662738 0.676455 0.706419 0.731980 0.736578 0.767368 0.775229 0.789673 0.796131 0.802913 0.819537 0.831999 0.839701 0.860379 0.870213 0.883576 0.884444 0.907897 0.918449 0.919795 0.941586 0.962460 0.970964 0.974149 0.990990 1.001068 1.021779 1.036575 1.042123 1.051821 1.077301 1.090549 1.096673 1.106719 1.115246 1.127315 1.131827 1.162352 1.176854 1.186654 1.189709 1.223926 1.236388 1.250910 1.288461 1.339165 1.365516 1.422672 1.448184 1.483761 1.503139 1.557846 1.678591 1.745877 22.309358 22.387799 22.465573 22.493604 22.515596 22.540352 22.565454 22.592060 22.600249 22.626101 22.655717 22.706182 31.448857 31.474513 31.499705 31.512060 31.558073 41.543389 41.566086 29.117441 29.117609 22.044774 22.044639 22.044145 22.046792 22.050333 15.959146 15.957047 15.953020 15.955064 15.951448 15.957487 15.958122 15.958290 15.958064 15.957604 15.958270 15.957702 2.118185 2.034057 2.468927 2.191249 2.187643 1.801982 2.005073 1.717554 1.519589 1.694094 1.583192 1.424114 1.696804 1.612425 1.796906 1.569589 1.466440 1.505340 1.406081 1.593185 1.457927 1.550060 1.243726 1.193485 1.256784 1.604267 1.331315 1.085090 1.401861 1.183346 1.300801 1.351082 2.281894 2.233352 1.384728 1.237610 1.044223 1.191921 1.341007 1.330492 1.248053 1.251194 1.238174 1.115255 1.488016 1.649655 2.040218 2.158448 2.273134 2.433517 1.897882 1.675990 2.006659 2.228160 2.042876 1.587897 1.392138 1.530003 2.023968 1.498757 1.627252 1.416886 1.440334 1.342273 1.209695 1.351719 1.214836 1.505929 1.497441 1.529630 1.283365 1.413651 1.981506 1.570768 1.889214 1.314850 1.365621 1.015055 1.095280 1.371991 1.382004 1.405473 1.339766 1.445451 1.387938 1.216035 1.301327 1.474968 1.286341 1.905004 1.715377 1.546277 1.558544 1.481285 1.476585 1.258809 1.632139 1.689982 1.886676 1.835970 1.380122 1.808518 1.754970 1.565933 1.513673 1.868605 1.271151 2.112288 2.140547 1.590717 2.218560 2.309265 1.961973 1.576444 2.396963 1.994592 2.631483 1.934078 2.453387 2.249264 2.894160 2.852333 2.389206 1.766738 2.190969 2.579383 2.087234 3.293655 2.109141 2.505472 2.778687 2.093539 2.217994 2.072471 2.025851 2.264578 2.268475 2.223596 2.406326 2.624889 2.478812 2.502853 2.507696 2.695432 2.832834 2.574094 2.726293 2.652582 2.604124 2.713970 2.937712 2.828749 2.832257 2.829347 2.707880 2.644600 2.876760 2.920078 2.680012 2.999730 2.744519 2.906432 2.851266 2.707011 2.745298 2.509632 2.581336 2.641268 2.676964 2.914911 2.677283 2.598497 2.661574 2.748405 2.872167 2.708565 2.755786 2.644955 2.762110 2.851878 2.768391 3.441659 3.164810 3.636397 4.053072 3.775881 3.548056 4.148128 5.115711 5.207071 57.404398 57.401428 57.399794 57.402171 57.408346 57.393807 57.399146 57.395883 57.397738 57.387969 57.375320 57.399961 80.074952 80.072344 80.071973 80.072271 80.069632 105.844677 105.841841 8.876278665823D+02 PT2736.600S 2018-02-10T06:21:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.242039 -0.224273 -0.143916 -0.180801 -0.095879 -0.103430 -0.433694 0.103451 -0.408329 0.094399 -0.358490 -0.318153 -0.209727 0.169856 -0.359106 0.169557 -0.698269 -0.631999 -0.662586 0.234915 0.270338 0.219752 0.226053 0.238407 0.228855 0.272829 0.220274 0.232284 0.357337 0.219517 0.217410 0.224516 0.226988 0.201568 0.229330 0.284476 0.228670 0.199909 0.00000 -14.01652 -13.99738 -10.04743 -10.03046 -9.99032 -9.98314 -9.95976 -9.95430 -9.93830 -9.93478 -9.91714 -9.90778 -9.89769 -9.88644 -0.99030 -0.96922 -0.95818 -0.89940 -0.85751 -0.84581 -0.83268 -0.73483 -0.71260 -0.69749 -0.64366 -0.63886 -0.63140 -0.61711 -0.60433 -0.56085 -0.53663 -0.53456 -0.52468 -0.51030 -0.46435 -0.46125 -0.44834 -0.43512 -0.42582 -0.42363 -0.41638 -0.41136 -0.40376 -0.39087 -0.38271 -0.38094 -0.37685 -0.36725 -0.35489 -0.35216 -0.34673 -0.34294 -0.33342 -0.32627 -0.32415 -0.31410 -0.31056 -0.29291 -0.28381 -0.25536 -0.25214 -0.24709 -0.24190 -0.22006 -0.20291 -0.16723 -0.07921 -0.03238 -0.01980 0.05520 0.06224 0.06676 0.07236 0.08030 0.08425 0.09300 0.09820 0.10148 0.10854 0.11188 0.11409 0.12185 0.12275 0.12875 0.13606 0.13899 0.14777 0.15654 0.16423 0.16632 0.16953 0.17451 0.17504 0.18397 0.18612 0.18880 0.19206 0.20057 0.20664 0.20942 0.21453 0.21902 0.22511 0.23415 0.24370 0.24572 0.25301 0.25907 0.26484 0.27300 0.28054 0.28928 0.29498 0.30044 0.30412 0.30848 0.31595 0.32104 0.32938 0.33085 0.33564 0.34265 0.35064 0.35542 0.36210 0.37525 0.37863 0.38301 0.38776 0.39038 0.40357 0.41193 0.42500 0.43804 0.45073 0.45764 0.46776 0.47467 0.49069 0.50278 0.51548 0.52847 0.54225 0.55433 0.57520 0.59217 0.59801 0.61183 0.62203 0.64488 0.66274 0.67645 0.70642 0.73198 0.73658 0.76737 0.77523 0.78967 0.79613 0.80291 0.81954 0.83200 0.83970 0.86038 0.87021 0.88358 0.88444 0.90790 0.91845 0.91979 0.94159 0.96246 0.97096 0.97415 0.99099 1.00107 1.02178 1.03658 1.04212 1.05182 1.07730 1.09055 1.09667 1.10672 1.11525 1.12732 1.13183 1.16235 1.17685 1.18665 1.18971 1.22393 1.23639 1.25091 1.28846 1.33916 1.36552 1.42267 1.44818 1.48376 1.50314 1.55785 1.67859 1.74588 22.30936 22.38780 22.46557 22.49360 22.51560 22.54035 22.56545 22.59206 22.60025 22.62610 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6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13251 0.85917 0.97047 0.87083 1.09369 1.22425 1.05778 0.28739 0.38274 0.39395 1.13252 0.85919 0.97279 0.85673 1.10914 1.20394 1.06864 0.29891 0.36517 0.39270 1.15923 0.83094 0.83326 0.71510 0.99387 0.98137 1.10118 0.07588 0.06398 0.39119 1.15915 0.83104 0.82261 0.71310 0.97810 0.96840 1.15308 0.08233 0.04836 0.40322 1.15935 0.83102 0.82874 0.71709 0.91461 0.93970 1.16596 0.09120 0.07664 0.36657 1.15980 0.83026 0.88670 0.77016 1.02194 0.98987 0.89892 0.11136 0.13039 0.29687 1.15921 0.83106 0.82938 0.74274 0.95967 1.00297 1.14716 0.04054 0.23668 0.46272 1.17413 0.81407 0.74459 0.35485 0.85428 0.88712 0.91741 -0.07604 -0.04339 0.23474 1.17434 0.81415 0.74019 0.64634 0.72353 0.98533 0.92384 0.05101 0.21013 0.11259 1.17426 0.81405 0.76432 0.32175 0.88158 0.87487 0.84363 0.01318 0.02929 0.19872 1.17435 0.81422 0.73471 0.62398 0.81016 0.94147 0.87505 0.05159 0.21601 0.11620 1.17433 0.81421 0.73721 0.64418 0.78301 0.92534 0.92588 0.07871 0.11400 0.12346 1.17439 0.81420 0.77949 0.43039 0.85314 0.89516 0.82508 0.11632 0.11385 0.21052 1.17449 0.81402 0.78819 0.19531 0.83465 0.90265 0.76954 0.04895 0.16085 0.16826 1.17429 0.81429 0.72675 0.60480 0.88633 0.91091 0.86212 0.10887 0.15643 0.11396 1.17444 0.81440 0.78871 0.14704 0.85567 0.84907 0.79971 0.06778 0.17121 0.15957 1.17425 0.81439 0.72422 0.68765 0.87414 0.90831 0.92202 0.14860 0.20546 0.22730 1.17431 0.81436 0.73506 0.68489 0.88859 0.91127 0.87185 0.17929 0.19327 0.16600 1.17429 0.81434 0.73378 0.69957 0.95121 0.78410 0.94169 0.22173 0.08130 0.22388 0.51227 0.26042 0.50952 0.22823 0.51608 0.26799 0.51129 0.25855 0.50850 0.25041 0.51051 0.25772 0.51085 0.21955 0.51258 0.26450 0.51306 0.26115 0.48263 0.15702 0.51026 0.27284 0.51026 0.27565 0.51042 0.26730 0.51420 0.26188 0.50932 0.29688 0.51285 0.25977 0.51224 0.23279 0.51348 0.26300 0.50882 0.29421 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.272794 -0.259746 -0.145997 -0.159380 -0.090876 -0.096268 -0.412151 0.138256 -0.381431 0.084355 -0.357741 -0.320331 -0.212559 0.143098 -0.358743 0.172383 -0.686323 -0.618882 -0.625880 0.227314 0.262244 0.215932 0.230160 0.241089 0.231776 0.269594 0.222925 0.225791 0.360357 0.216902 0.214083 0.222290 0.223918 0.193803 0.227379 0.254967 0.223523 0.196966 0.00000 -9.95199551e-01 1.32175825e+00 2.09277290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5295 3.3596 0.5319 4.2389 -112.5633 -118.5575 -112.5562 1.0335 -3.1055 0.2152 1.9957 -3.9985 2.0028 1.0335 -3.1055 0.2152 -24.2984 -5.1701 -1.9384 -22.4286 41.0217 18.1796 4.0253 -4.9560 -1.9122 7.4624 -6829.3545 -1481.5088 -528.5510 110.8631 -104.6325 -129.5934 -44.8104 38.0623 -25.8454 -1526.9179 -1247.7574 -336.1508 29.1408 11.0668 -31.7734 0 -891.7721258 5.607E-9 7.081E-5 1.4837705,-2.9727912,1.4890207,0.7683723,-2.3088274,0.1599836 C01 [X(C12H19N5O2)] -0.9951996 1.3217583 0.2092773 @ -0.000193786 -0.000144984 0.000033317 0.000172159 -0.000090192 0.000149038 0.000000642 -0.000128169 0.000050530 0.000074136 0.000058341 0.000097008 -0.000005274 0.000027440 -0.000041527 0.000005393 0.000130398 -0.000006134 0.000088143 -0.000002185 0.000072327 0.000017251 0.000037128 0.000011665 -0.000003694 0.000133781 0.000082518 -0.000034302 -0.000162708 0.000018390 0.000042009 0.000053884 -0.000126515 -0.000025182 -0.000014867 -0.000046486 0.000043149 0.000021292 -0.000031581 0.000170712 0.000210448 -0.000086259 -0.000052870 -0.000000809 0.000061643 -0.000268645 0.000078978 -0.000329096 0.000052253 0.000030106 0.000020608 -0.000040408 0.000003509 -0.000017010 -0.000037314 -0.000026876 -0.000036084 -0.000018545 -0.000034388 0.000017770 0.000009333 -0.000064997 -0.000019463 -0.000007587 -0.000016087 0.000018079 0.000018596 -0.000016696 0.000004039 0.000001011 -0.000025164 0.000004637 -0.000017747 -0.000001518 0.000005437 -0.000016243 -0.000005646 0.000005252 0.000013424 -0.000000409 -0.000011170 0.000010505 -0.000008981 -0.000008446 -0.000020153 -0.000005704 0.000009749 -0.000012464 0.000011206 -0.000001351 0.000009808 -0.000010131 0.000009611 -0.000006435 -0.000002461 -0.000012872 0.000011006 -0.000030289 0.000000661 -0.000011407 -0.000009930 0.000023506 0.000017184 -0.000008237 0.000014053 -0.000003320 0.000013864 0.000013326 0.000024910 0.000025710 0.000027825 -0.000006248 -0.000024658 0.000023007 246.16069999999985 AuxInfo=1/0/N:17,18,19,15,12,11,9,13,8,10,14,16,6,7,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:38O1O1NNNN2NC3CC3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s6s8;s5s9;s4;s3s6;s1s7s8;s12;s2s4s7;s15;s5;s5;s9;s9;s11;s11;s12;s12;s13;s15;s15;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000250760 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H19N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.16069999999985 0 1 AuxInfo=1/0/N:17,18,19,15,12,11,9,13,8,10,14,16,6,7,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:38O1O1NNNN2NC3CC3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s6s8;s5s9;s4;s3s6;s1s7s8;s12;s2s4s7;s15;s5;s5;s9;s9;s11;s11;s12;s12;s13;s15;s15;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22225.inp" -scrdir="/scratch/" chk=000250760-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 000250760 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000366 0.000075 0.050633 0.016393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.068199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.3409172974 228 532 228 71 71 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.16069999999985 AuxInfo=1/0/N:17,18,19,15,12,11,9,13,8,10,14,16,6,7,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:38O1O1NNNN2NC3CC3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s6s8;s5s9;s4;s3s6;s1s7s8;s12;s2s4s7;s15;s5;s5;s9;s9;s11;s11;s12;s12;s13;s15;s15;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692622 0.000000 3.164067 5.469415 0.000000 4.207811 2.353644 3.574585 0.000000 4.157661 8.297645 3.789196 6.955751 0.000000 4.755424 4.823138 2.290597 2.478371 5.938792 0.000000 2.354871 2.341352 3.730246 2.391895 6.101888 4.083518 0.000000 2.444017 4.102423 1.404245 2.453407 4.581565 2.311768 2.351188 0.000000 3.215436 6.632623 1.478967 4.957842 2.473002 3.719345 4.601321 2.567814 0.000000 3.706848 3.593653 2.237976 1.391014 5.798905 1.388236 2.704766 1.409267 3.678355 0.000000 3.525803 7.117788 2.518174 5.612153 1.476056 4.539842 5.061529 3.324128 1.551990 4.429747 0.000000 5.692405 2.843871 4.722588 1.484800 8.238504 2.979080 3.767353 3.812177 6.178363 2.503097 6.835699 0.000000 4.446299 5.752459 1.383529 3.521703 4.809007 1.361419 4.489238 2.229278 2.571046 2.164411 3.487832 4.286975 0.000000 1.270232 3.697493 2.596652 2.940572 4.732868 3.683540 1.426515 1.443097 3.231891 2.507135 3.737868 4.425156 3.653505 0.000000 6.430494 3.573761 5.361168 2.519015 8.589301 3.568319 4.576088 4.560629 6.773345 3.309807 7.138458 1.544560 4.830143 5.200736 0.000000 3.705120 1.261910 4.208338 1.411445 7.125382 3.736836 1.420640 2.841715 5.381955 2.421555 5.917831 2.501364 4.550384 2.577825 3.375936 0.000000 7.937823 4.667402 6.711650 3.875532 10.027864 4.687915 6.009941 6.003505 8.149756 4.674340 8.562254 2.545429 5.995918 6.692993 1.543045 4.711987 0.000000 5.475264 9.430571 4.945871 8.054843 1.475554 6.904758 7.317819 5.790622 3.731553 6.895046 2.479623 9.257055 5.765328 6.008913 9.415978 8.279691 10.812608 0.000000 3.649389 8.164879 4.426383 7.202476 1.480617 6.649920 5.867142 4.863106 3.206721 6.217774 2.465962 8.600396 5.662970 4.566393 9.047239 7.084627 10.550217 2.455447 0.000000 4.255807 7.508929 2.108557 5.665648 2.792208 4.031518 5.576112 3.415905 1.102821 4.315124 2.187736 6.757045 2.717755 4.242326 7.365349 6.249481 8.644781 3.856499 3.768137 0.000000 2.665666 6.578128 2.100912 5.181017 2.642315 4.343980 4.399142 2.761945 1.101462 4.041375 2.179993 6.509997 3.349700 2.994056 7.267335 5.371616 8.678734 4.082716 2.873860 1.789094 0.000000 4.474730 7.565019 2.847870 5.869929 2.116888 4.480928 5.703578 3.802401 2.181400 4.643931 1.105862 6.932043 3.407051 4.477932 7.054555 6.367787 8.395081 2.520648 3.374993 2.460064 3.083310 0.000000 2.931992 6.379187 2.674915 5.119773 2.164037 4.510690 4.342115 2.998515 2.185456 4.120996 1.115532 6.393259 3.733194 3.136774 6.617464 5.245884 8.098208 3.060750 2.609502 3.093233 2.595077 1.790209 0.000000 6.102697 2.437340 5.563792 2.092106 9.045166 3.975425 3.955795 4.519097 6.987467 3.340377 7.688245 1.103130 5.248626 4.874530 2.186285 2.567029 2.799237 10.125837 9.275713 7.607121 7.189736 7.878015 7.189359 0.000000 6.126606 3.797861 4.660315 2.097774 8.356342 2.634818 4.445045 4.010190 6.135556 2.628755 6.953724 1.103966 3.972820 4.869659 2.186971 3.323926 2.796628 9.380422 8.842895 6.548002 6.522458 6.983917 6.681897 1.802431 0.000000 5.335238 6.813129 2.171600 4.539965 4.933294 2.169362 5.567165 3.271404 2.887072 3.219582 3.742331 5.143605 1.087523 4.662557 5.584013 5.625580 6.608675 5.726561 5.990498 2.618319 3.782327 3.434622 4.236711 6.133924 4.684996 0.000000 6.274041 3.147134 5.706570 2.756431 8.650359 4.251032 4.322537 4.746619 7.038391 3.700316 7.242029 2.173341 5.407569 5.113819 1.106314 3.165208 2.184443 9.452308 8.976471 7.755351 7.465572 7.225126 6.570161 2.516243 3.092222 6.244615 0.000000 6.292155 4.277271 4.833895 2.757809 7.928328 3.044699 4.766428 4.264837 6.196761 3.075440 6.458559 2.173813 4.189444 5.104489 1.106256 3.796606 2.184325 8.650547 8.526822 6.725373 6.826768 6.241759 6.009558 3.091678 2.519893 4.840353 1.786202 0.000000 2.547580 2.502312 4.617292 3.294602 6.554721 5.108348 1.024847 3.287312 5.314118 3.728782 5.667379 4.557473 5.475146 2.090929 5.316305 2.063787 6.703367 7.763757 6.099082 6.327480 4.968925 6.395869 4.871354 4.565978 5.311287 6.543727 4.910061 5.600051 0.000000 8.293962 4.482645 7.373733 4.194518 10.747796 5.411810 6.185943 6.525594 8.826458 5.216753 9.302154 2.811928 6.754918 7.053543 2.199669 4.800731 1.106037 11.608347 11.159717 9.368981 9.251719 9.230905 8.786364 2.613056 3.167751 7.438222 2.544710 3.110467 6.766232 0.000000 8.306754 5.337002 6.719000 4.193785 10.174671 4.523233 6.503214 6.182299 8.169198 4.791682 8.705058 2.809999 5.822951 7.045709 2.199718 5.237872 1.106201 10.964724 10.800529 8.533602 8.742404 8.482378 8.374940 3.169036 2.607611 6.302640 3.110694 2.546409 7.282150 1.789186 0.000000 8.574386 5.410912 7.332242 4.702705 10.433882 5.372039 6.713618 6.681434 8.719531 5.415590 8.968451 3.511071 6.603526 7.365710 2.194856 5.478550 1.104529 11.095640 11.001516 9.218085 9.321120 8.706139 8.471525 3.812155 3.809407 7.152838 2.532225 2.530405 7.377144 1.785077 1.785393 0.000000 6.083177 9.749017 4.953080 8.159916 2.125101 6.716885 7.740500 5.970479 3.831854 6.926007 2.706981 9.249206 5.528388 6.434088 9.344329 8.564213 10.661272 1.104618 3.409632 3.717677 4.412895 2.318534 3.469350 10.187512 9.273639 5.300446 9.480748 8.494733 8.299529 11.523948 10.726573 10.908963 0.000000 5.600609 9.354493 5.359032 8.131070 2.179784 7.189517 7.322351 6.017439 4.329394 7.079943 2.861661 9.317136 6.182621 6.125065 9.331883 8.271786 10.737020 1.119090 2.802376 4.647243 4.701703 2.831221 3.065503 10.173727 9.551218 6.246541 9.256199 8.567269 7.704864 11.529883 10.984390 10.934329 1.801668 0.000000 6.120442 10.316979 5.819649 9.005598 2.115809 7.869384 8.130143 6.673439 4.487664 7.842313 3.416961 10.247764 6.684808 6.795274 10.469231 9.171973 11.877339 1.105162 2.678256 4.507943 4.658734 3.569200 4.010691 11.089780 10.356444 6.605023 10.500849 9.724549 8.508353 12.656070 12.019024 12.182948 1.785543 1.795568 0.000000 2.769545 7.415871 3.965104 6.550492 2.133346 6.194299 5.080661 4.230596 2.878631 5.632303 2.632629 7.990172 5.297854 3.782014 8.589107 6.350198 10.097289 3.411254 1.102661 3.575836 2.227680 3.704131 2.657331 8.586462 8.235721 5.756203 8.530251 8.174928 5.280860 10.630200 10.346178 10.637175 4.243305 3.791938 3.703954 0.000000 4.538143 9.155995 5.344889 8.224242 2.124880 7.609869 6.833312 5.853945 4.016838 7.221660 3.401434 9.630604 6.555950 5.535145 10.124420 8.087468 11.622307 2.737942 1.104826 4.377003 3.587081 4.218257 3.689940 10.289608 9.835482 6.791650 10.069157 9.603255 7.007655 12.227151 11.845481 12.088630 3.712382 3.207790 2.491918 1.792281 0.000000 3.733003 8.052795 4.908967 7.300716 2.170192 6.997921 5.825743 5.131572 3.896424 6.446570 2.883139 8.695543 6.142997 4.668873 9.011064 7.057376 10.533092 2.739245 1.117887 4.602836 3.657400 3.693984 2.628819 9.344097 9.062977 6.561878 8.811678 8.509540 5.950909 11.125819 10.887829 10.910045 3.774461 2.619042 3.034741 1.786478 1.801986 0.000000 C12H19N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.16069999999985 AuxInfo=1/0/N:17,18,19,15,12,11,9,13,8,10,14,16,6,7,5,3,4,1,2/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:38O1O1NNNN2NC3CC3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s6s8;s5s9;s4;s3s6;s1s7s8;s12;s2s4s7;s15;s5;s5;s9;s9;s11;s11;s12;s12;s13;s15;s15;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7246848 0.1862897 0.1617060 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= 11628 NPrTT= 59109 LenC2= 10073 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.36D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -891.343626895052 -890.936421027824 0.407205867228 -891.622785779715 -0.686364751891 -891.740646756864 -0.117860977150 -891.757282725730 -0.016635968866 -891.770879854243 -0.013597128513 -891.771932278111 -0.001052423868 -891.772006445390 -0.000074167279 -891.772021514003 -0.000015068613 -891.772110135966 -0.000088621963 -891.772107460279 0.000002675687 -891.772110773962 -0.000003313683 -891.772110709017 0.000000064945 -891.772110816594 -0.000000107578 -891.772110822291 -0.000000005697 -891.772110822565 -0.000000000274 -891.772110822645 -0.000000000080 -891.772110822651 -0.000000000005 -891.772110823 18 8.876278962270e+02 -5.011268100850e+03 1.765527176503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790273. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.91D+02 9.57D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.50D+02 2.84D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 6.81D-01 8.91D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.78D-04 2.26D-03. 70 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 5.67D-08 2.91D-05. 11 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 5.15D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 9.98D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 539 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.682 1.886 175.013 -5.230 11.379 111.786 396.226 18.123 350.563 -15.715 38.154 180.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2835.200S 2018-02-10T06:32:53.000+01:00 -18.75384 -18.74844 -14.08723 -14.06818 -14.05563 -14.01652 -13.99737 -10.04743 -10.03046 -9.99032 -9.98314 -9.95977 -9.95430 -9.93830 -9.93478 -9.91714 -9.90778 -9.89769 -9.88644 -0.99030 -0.96922 -0.95818 -0.89940 -0.85751 -0.84581 -0.83268 -0.73483 -0.71260 -0.69749 -0.64366 -0.63886 -0.63140 -0.61711 -0.60432 -0.56085 -0.53663 -0.53456 -0.52468 -0.51030 -0.46435 -0.46125 -0.44834 -0.43512 -0.42582 -0.42363 -0.41638 -0.41136 -0.40376 -0.39087 -0.38271 -0.38094 -0.37685 -0.36725 -0.35489 -0.35216 -0.34673 -0.34294 -0.33342 -0.32627 -0.32415 -0.31410 -0.31056 -0.29291 -0.28380 -0.25536 -0.25214 -0.24709 -0.24190 -0.22006 -0.20291 -0.16723 -0.07921 -0.03238 -0.01980 0.05520 0.06224 0.06676 0.07236 0.08031 0.08425 0.09301 0.09821 0.10148 0.10855 0.11189 0.11410 0.12185 0.12275 0.12876 0.13607 0.13900 0.14777 0.15654 0.16423 0.16633 0.16953 0.17451 0.17504 0.18397 0.18612 0.18880 0.19206 0.20057 0.20663 0.20941 0.21454 0.21902 0.22512 0.23415 0.24371 0.24572 0.25301 0.25908 0.26484 0.27300 0.28053 0.28929 0.29499 0.30045 0.30413 0.30848 0.31595 0.32104 0.32938 0.33085 0.33564 0.34265 0.35064 0.35543 0.36211 0.37525 0.37864 0.38297 0.38776 0.39039 0.40357 0.41193 0.42500 0.43805 0.45073 0.45763 0.46776 0.47467 0.49069 0.50278 0.51550 0.52847 0.54227 0.55432 0.57521 0.59218 0.59800 0.61183 0.62203 0.64489 0.66274 0.67646 0.70643 0.73198 0.73656 0.76736 0.77522 0.78966 0.79613 0.80290 0.81953 0.83200 0.83971 0.86038 0.87021 0.88358 0.88445 0.90790 0.91845 0.91977 0.94158 0.96246 0.97097 0.97414 0.99099 1.00107 1.02179 1.03657 1.04212 1.05182 1.07730 1.09055 1.09667 1.10673 1.11525 1.12732 1.13182 1.16235 1.17685 1.18663 1.18971 1.22393 1.23639 1.25091 1.28847 1.33917 1.36551 1.42267 1.44819 1.48377 1.50315 1.55787 1.67858 1.74590 22.30936 22.38780 22.46557 22.49360 22.51560 22.54035 22.56545 22.59206 22.60025 22.62610 22.65572 22.70618 31.44885 31.47451 31.49971 31.51207 31.55807 41.54339 41.56608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.272790 -0.259733 -0.146030 -0.159439 -0.090831 -0.096305 -0.412180 0.138301 -0.381353 0.084457 -0.357787 -0.320455 -0.212587 0.143068 -0.358685 0.172455 -0.686343 -0.618932 -0.625864 0.227293 0.262229 0.215934 0.230133 0.241117 0.231807 0.269609 0.222917 0.225778 0.360364 0.216906 0.214090 0.222289 0.223931 0.193806 0.227391 0.254955 0.223522 0.196961 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 19 O O N N N N N C C C C C C C C C C C C -0.272790 -0.259733 -0.146030 -0.159439 -0.090831 -0.096305 -0.051816 0.138301 0.108169 0.084457 0.088280 0.152469 0.057023 0.143068 0.090011 0.172455 -0.033058 0.026196 0.049575 0.00000 9.60514824e-01 -1.35704853e+00 1.29752800e-01 2.36682183e+02 1.88605937e+00 1.75013306e+02 -5.22977016e+00 1.13790227e+01 1.11785828e+02 -11.3106 -0.0006 -0.0004 0.0004 4.6618 5.9636 25.1088 30.7702 35.9668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7126 30.7083 35.9066 42.2083 62.4446 81.6511 91.6743 115.3976 151.0396 178.9185 182.8992 204.6557 221.5436 224.1965 234.8297 251.5274 271.6175 298.6767 315.1694 342.3949 363.1154 380.9539 405.8935 421.2192 441.2878 486.6278 534.3620 590.8856 612.0825 644.1903 678.1475 694.6279 706.3405 730.5906 751.0790 760.4760 766.4739 784.0212 808.1574 832.0812 859.2373 890.3558 943.5325 1019.3318 1026.1100 1036.5885 1046.7170 1052.0810 1053.8892 1088.1105 1098.2896 1114.6237 1132.8971 1146.6943 1158.5033 1172.8983 1198.2692 1239.4924 1242.7023 1270.5798 1276.4226 1289.0632 1300.8256 1306.3587 1315.7306 1317.3770 1346.8763 1354.4796 1366.3989 1366.8219 1378.6247 1391.4329 1417.7480 1426.4784 1444.2815 1449.6337 1459.3174 1463.6470 1471.9477 1474.9135 1475.1000 1478.7901 1480.8787 1486.2258 1490.5327 1503.6982 1561.2081 1642.3330 1654.9383 2862.6382 2879.8597 2906.4653 2977.6293 2995.6270 3019.4319 3028.4445 3029.3501 3032.7268 3041.6039 3044.8307 3074.7619 3077.2595 3081.1075 3094.7472 3100.9895 3112.2636 3239.1821 3529.7203 3.3039 3.2522 3.6101 3.9068 6.9744 1.7249 2.6016 5.2431 4.8931 2.5964 3.9264 1.5604 1.3645 1.4093 4.1522 1.4234 3.0392 2.7807 3.4682 4.5145 4.2036 5.2148 4.3302 2.7389 3.2726 5.7824 6.7749 8.7172 3.8143 2.9472 4.2375 4.9205 4.1518 3.2805 1.2287 3.0652 2.8718 1.6283 1.4880 3.5838 1.4435 1.8213 3.1070 3.0945 2.7949 2.2396 1.5232 2.9703 2.6134 1.3543 3.2274 2.2299 1.6052 1.8758 2.7061 2.5536 1.9155 2.3311 2.6114 1.7083 2.3142 4.6065 1.4021 1.3408 1.4545 1.3377 2.3265 1.6910 1.4538 1.3687 2.9935 1.2108 2.3029 1.1637 1.1814 1.1063 1.1588 1.1955 1.0581 1.0639 1.0780 1.0441 1.0661 1.0758 1.0579 4.7523 8.8845 9.2375 6.2083 1.0560 1.0559 1.0677 1.0358 1.0597 1.0738 1.0592 1.0781 1.0894 1.0599 1.1013 1.1017 1.1009 1.0990 1.1007 1.1064 1.1062 1.0988 1.0769 0.0012 0.0018 0.0027 0.0041 0.0160 0.0068 0.0129 0.0411 0.0658 0.0490 0.0774 0.0385 0.0395 0.0417 0.1349 0.0531 0.1321 0.1462 0.2030 0.3118 0.3266 0.4459 0.4203 0.2863 0.3755 0.8068 1.1398 1.7932 0.8419 0.7206 1.1482 1.3988 1.2204 1.0317 0.4084 1.0444 0.9940 0.5897 0.5726 1.4619 0.6279 0.8507 1.6297 1.8944 1.7338 1.4179 0.9833 1.9371 1.7102 0.9447 2.2937 1.6322 1.2139 1.4532 2.1399 2.0698 1.6204 2.1100 2.3761 1.6249 2.2214 4.5099 1.3979 1.3482 1.4835 1.3678 2.4866 1.8278 1.5992 1.5065 3.3522 1.3812 2.7272 1.3952 1.4519 1.3698 1.4540 1.5089 1.3507 1.3636 1.3821 1.3453 1.3775 1.4000 1.3848 6.3310 12.7587 14.6800 10.0182 5.0987 5.1598 5.3139 5.4109 5.6026 5.7678 5.7235 5.8290 5.9033 5.7770 6.0157 6.1369 6.1423 6.1467 6.2111 6.2686 6.3129 6.7927 7.9050 0.6284 0.1515 0.4252 1.0502 0.0299 0.0759 0.2235 0.3574 2.7310 2.7415 1.8162 6.3625 0.7336 0.8935 4.8702 1.6560 2.1312 6.6655 12.3938 21.1802 2.4568 3.2081 2.8979 1.6296 2.1369 14.3681 16.3970 2.7271 3.8381 27.1205 14.5084 2.0581 3.5315 34.3485 4.5386 74.2336 20.5797 5.7159 17.2582 15.0744 0.6600 12.1270 4.8747 3.0233 4.7705 10.4608 11.4069 1.5716 73.3840 15.0603 17.2789 5.7542 24.6815 12.3355 10.0483 15.3774 76.7014 15.6744 38.7000 13.4825 24.5446 10.9811 7.8439 3.7375 13.6605 11.3886 42.6618 40.9295 3.4776 5.6010 11.0295 15.3626 121.2240 7.3686 3.2996 11.3119 55.4235 48.6480 19.9646 10.2137 30.1506 13.1074 15.7336 17.3870 13.4057 44.6586 67.8583 480.5709 724.8364 111.5871 117.0996 81.0328 38.1728 13.7292 43.6346 28.7019 48.9576 12.8012 28.5589 0.3251 39.1087 32.4483 39.5917 27.9596 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