Gaussian 09 GINC-KIMIK2075 CBGUSER 000296030 EM64L-G09RevD.01 17-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 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,8,9,7,4,10,5,6,3,11,2,1/E:(1,2)(3,4)(8,9)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s10;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25397.inp" -scrdir="/scratch/" chk=000296030.chk nprocshared=4 mem=3GB #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 000296030 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 11 38 3 5 6 4 14 15 7 16 17 8 18 19 9 20 21 10 22 23 12 24 25 13 26 27 11 28 29 30 31 32 33 34 35 36 37 1.4448 0.9736 1.5003 1.5005 1.5004 1.5388 1.1102 1.1131 1.5331 1.109 1.1077 1.5394 1.1129 1.11 1.5394 1.11 1.1129 1.5314 1.1074 1.1076 1.5254 1.109 1.1078 1.5255 1.109 1.1077 1.5289 1.109 1.1091 1.1035 1.1039 1.0956 1.0961 1.0962 1.0956 1.096 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 5 2 2 2 4 4 14 3 3 3 7 7 16 2 2 2 8 8 18 2 2 2 9 9 20 4 4 4 10 10 22 5 5 5 12 12 24 6 6 6 13 13 26 7 7 7 11 11 28 1 1 1 10 10 30 8 8 8 32 32 33 9 9 9 35 35 36 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 38 5 6 6 4 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 110.162 111.2761 111.2241 111.2638 108.9672 113.0098 108.6454 110.4861 109.1952 106.4425 111.179 109.2547 110.1276 110.5512 110.3611 105.1977 109.0223 108.8053 113.058 109.058 110.4318 106.3637 109.0714 113.0795 108.7326 110.4443 109.0632 106.344 111.054 109.9245 109.8122 109.9591 109.941 106.0271 111.3327 109.2486 110.1357 110.4 110.1861 105.3675 111.3391 109.2371 110.1478 110.401 110.1818 105.363 111.3839 110.8919 110.9398 109.3245 109.1887 104.8976 104.2214 108.9248 108.6097 112.4429 112.4601 109.9233 111.8285 111.7022 110.9897 107.5059 107.3601 107.214 111.8273 111.6953 110.9958 107.4957 107.3666 107.2202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 10 30 31 4 14 15 4 14 15 8 18 19 8 18 19 9 20 21 9 20 21 7 16 17 7 16 17 7 16 17 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 11 28 29 11 28 29 11 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 30 31 1 30 31 1 30 31 -177.1703 -56.9563 62.7502 -78.091 45.1402 163.0348 157.2469 -79.5219 38.3727 156.8008 37.9673 -79.9642 -78.5595 162.607 44.6755 -78.455 44.847 162.7191 156.8759 -79.822 38.0501 -176.4112 -54.127 60.9454 58.8637 -178.8521 -63.7796 -57.8812 64.403 179.4755 -179.2351 -57.3249 58.9536 59.2346 -178.8552 -62.5767 -56.7266 65.1837 -178.5379 -177.0395 -54.8486 60.4291 -58.364 63.8269 179.1046 58.173 -179.6361 -64.3584 -177.0822 -54.8936 60.379 58.0606 -179.7508 -64.4782 -58.4629 63.7258 178.9983 -179.3907 -57.3951 58.7538 58.7193 -179.2851 -63.1362 -57.6546 64.3411 -179.51 -60.0785 60.4639 -179.9422 178.3986 -61.0591 58.5349 62.4239 -177.0338 -57.4398 -60.0954 60.428 -179.9707 178.3912 -61.0854 58.5158 62.4239 -177.0528 -57.4515 -177.9704 64.2106 -60.5187 59.1313 -58.6877 176.583 -55.1056 -172.9245 62.3462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 228 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= 8256 NPrTT= 40251 LenC2= 7374 LenP2D= 23554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.93D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00247 0.00255 0.00278 0.00326 0.00357 0.00376 0.00386 0.00427 0.00430 0.00513 0.00871 0.01467 0.03465 0.03506 0.03523 0.03533 0.03536 0.03853 0.03964 0.04479 0.04720 0.04799 0.04814 0.04818 0.04835 0.05326 0.05355 0.05370 0.05401 0.05518 0.05523 0.05536 0.05537 0.06071 0.08048 0.08293 0.08325 0.08348 0.08426 0.09291 0.09358 0.09405 0.10994 0.12117 0.12147 0.12198 0.12204 0.12293 0.12834 0.12870 0.12898 0.13516 0.15579 0.16000 0.16000 0.16000 0.16021 0.16049 0.16494 0.18255 0.19280 0.21567 0.21882 0.21892 0.21896 0.21933 0.21965 0.22302 0.23085 0.23348 0.27732 0.28494 0.28595 0.28737 0.29261 0.29510 0.29814 0.29856 0.31948 0.32285 0.32299 0.32345 0.32412 0.32554 0.32601 0.32670 0.32701 0.32702 0.32705 0.32720 0.32790 0.32823 0.32850 0.32872 0.32873 0.33171 0.33271 0.33329 0.33801 0.34105 0.34122 0.34139 0.34170 0.34174 0.34798 0.42786 0.52403 RFO step: Lambda=-1.28588545D-07. 1 2 3 0.00152094 0.00000226 0.00000000 0.00000265 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.78652 1.87150 2.80856 2.80812 2.80823 2.91706 2.11847 2.09137 2.92065 2.09219 2.09502 2.91831 2.09145 2.11893 2.91806 2.11881 2.09100 2.92036 2.09909 2.09923 2.91819 2.09068 2.09383 2.91846 2.09062 2.09353 2.89240 2.09217 2.09258 2.10258 2.10269 2.09157 2.09142 2.08837 2.09158 2.09139 2.08842 1.90998 1.97290 1.97432 1.97538 1.97077 1.94564 1.88856 1.90976 1.89060 1.85386 1.96688 1.89000 1.91788 1.92319 1.90660 1.85599 1.97422 1.88809 1.94675 1.88869 1.90727 1.85391 1.97151 1.94807 1.88850 1.90807 1.88914 1.85379 1.96504 1.90911 1.90648 1.91274 1.91185 1.85539 1.95921 1.88990 1.91625 1.92870 1.91067 1.85621 1.95975 1.88885 1.91585 1.92942 1.91084 1.85618 1.96748 1.91965 1.91967 1.89508 1.89412 1.86474 1.86878 1.93334 1.93230 1.92015 1.92019 1.88936 1.94122 1.94040 1.94112 1.87793 1.88096 1.87932 1.94084 1.94005 1.94192 1.87767 1.88087 1.87959 -3.12682 -1.03305 1.06314 -1.39499 0.76330 2.79569 2.61419 -1.51071 0.52168 2.64022 0.54828 -1.48450 -1.36949 2.82176 0.78898 -1.37185 0.78662 2.82025 2.63857 -1.48614 0.54748 3.11778 -1.03337 0.98708 0.93982 3.07186 -1.19087 -1.07406 1.05797 3.07842 3.11935 -1.03282 0.99133 1.00613 3.13715 -1.12188 -1.02679 1.10422 3.12838 3.11389 -1.03537 0.98440 -1.07770 1.05623 3.07600 0.93388 3.06780 -1.19561 3.11810 -1.03064 0.98830 0.93773 3.07218 -1.19206 -1.07436 1.06008 3.07902 -3.13773 -1.02013 1.02908 1.01650 3.13409 -1.09988 -1.01275 1.10484 -3.12913 -1.04960 1.04279 3.13687 3.12184 -1.06895 1.02513 1.08306 -3.10774 -1.01365 -1.04984 1.04174 3.13646 3.12207 -1.06953 1.02519 1.08280 -3.10880 -1.01408 -3.14075 1.04024 -1.03978 1.01093 -1.09126 3.11190 -1.00990 -3.11210 1.09107 -0.00004 0.00000 -0.00007 -0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00006 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00004 0.00004 0.00001 0.00012 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00008 0.00001 -0.00007 0.00010 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 0.00022 0.00007 -0.00001 0.00006 0.00006 0.00002 -0.00005 -0.00005 0.00005 -0.00003 0.00014 -0.00001 -0.00013 0.00004 0.00006 -0.00011 0.00004 0.00001 0.00003 0.00003 -0.00008 -0.00004 0.00003 0.00001 0.00001 -0.00008 0.00006 -0.00003 0.00010 0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00014 -0.00007 -0.00008 0.00004 0.00005 -0.00010 0.00013 -0.00005 -0.00011 0.00005 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-0.00081 -0.00067 -0.00073 -0.00057 -0.00076 -0.00132 -0.00115 -0.00134 0.00014 -0.00030 -0.00007 0.00043 0.00000 0.00022 -0.00008 -0.00011 -0.00008 -0.00019 -0.00022 -0.00019 -0.00041 -0.00044 -0.00040 -0.00020 -0.00009 -0.00012 0.00001 0.00013 0.00009 -0.00010 0.00001 -0.00002 -0.00055 -0.00048 -0.00063 -0.00065 -0.00059 -0.00074 -0.00057 -0.00051 -0.00066 -0.00075 -0.00060 -0.00086 -0.00036 -0.00021 -0.00047 -0.00052 -0.00037 -0.00063 -0.00105 -0.00116 -0.00120 -0.00120 -0.00131 -0.00136 -0.00111 -0.00122 -0.00126 0.00029 0.00035 0.00037 0.00033 0.00039 0.00041 0.00026 0.00031 0.00034 -0.00010 -0.00005 -0.00008 -0.00010 -0.00005 -0.00008 -0.00021 -0.00016 -0.00019 -0.00121 -0.00104 -0.00109 -0.00121 -0.00105 -0.00110 -0.00096 -0.00079 -0.00084 -0.00013 -0.00011 -0.00012 -0.00003 -0.00006 0.00009 -0.00006 0.00006 -0.00016 0.00000 0.00005 0.00014 -0.00002 -0.00010 0.00012 -0.00016 0.00003 -0.00016 0.00003 -0.00002 -0.00018 0.00000 0.00005 -0.00021 0.00000 0.00007 0.00005 0.00006 0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00003 0.00030 0.00022 -0.00044 -0.00002 0.00010 0.00006 -0.00029 -0.00002 -0.00003 0.00018 0.00002 -0.00019 0.00003 0.00017 0.00003 -0.00007 -0.00020 0.00007 0.00015 -0.00001 -0.00004 0.00003 -0.00026 -0.00006 0.00024 -0.00019 0.00024 0.00007 0.00010 0.00011 -0.00002 -0.00002 -0.00010 -0.00008 0.00021 -0.00018 -0.00020 0.00012 0.00014 -0.00012 0.00018 -0.00016 -0.00032 0.00020 0.00026 -0.00019 0.00022 0.00007 0.00019 -0.00020 -0.00003 -0.00028 -0.00007 -0.00005 0.00018 -0.00010 -0.00002 0.00006 0.00014 0.00011 0.00011 -0.00006 -0.00018 -0.00014 0.00017 0.00006 0.00012 -0.00006 -0.00016 -0.00015 -0.00364 -0.00383 -0.00367 -0.00112 -0.00103 -0.00095 -0.00089 -0.00080 -0.00072 -0.00058 -0.00049 -0.00065 -0.00102 -0.00093 -0.00110 0.00011 -0.00039 -0.00019 0.00022 -0.00028 -0.00008 0.00000 0.00010 -0.00007 -0.00013 -0.00003 -0.00020 -0.00032 -0.00022 -0.00039 -0.00032 -0.00020 -0.00025 -0.00021 -0.00009 -0.00014 -0.00025 -0.00013 -0.00018 0.00009 0.00025 -0.00010 0.00005 0.00021 -0.00014 0.00006 0.00022 -0.00013 -0.00067 -0.00041 -0.00089 -0.00026 0.00000 -0.00048 -0.00037 -0.00011 -0.00059 -0.00144 -0.00151 -0.00169 -0.00164 -0.00170 -0.00188 -0.00147 -0.00153 -0.00172 0.00027 0.00036 0.00033 0.00027 0.00036 0.00033 0.00027 0.00035 0.00032 -0.00020 -0.00013 -0.00020 -0.00026 -0.00018 -0.00026 -0.00030 -0.00023 -0.00030 -0.00139 -0.00123 -0.00123 -0.00148 -0.00132 -0.00132 -0.00103 -0.00087 -0.00087 2.78639 1.87139 2.80843 2.80809 2.80817 2.91715 2.11841 2.09143 2.92048 2.09219 2.09506 2.91845 2.09143 2.11883 2.91817 2.11865 2.09103 2.92020 2.09912 2.09921 2.91801 2.09068 2.09388 2.91824 2.09062 2.09361 2.89244 2.09223 2.09261 2.10256 2.10267 2.09157 2.09143 2.08841 2.09158 2.09141 2.08845 1.91027 1.97312 1.97388 1.97535 1.97087 1.94570 1.88828 1.90974 1.89057 1.85404 1.96690 1.88981 1.91790 1.92337 1.90663 1.85593 1.97402 1.88817 1.94690 1.88868 1.90724 1.85394 1.97124 1.94801 1.88874 1.90787 1.88938 1.85386 1.96514 1.90922 1.90646 1.91272 1.91175 1.85531 1.95942 1.88972 1.91605 1.92882 1.91081 1.85609 1.95993 1.88869 1.91554 1.92962 1.91110 1.85599 1.96769 1.91972 1.91986 1.89487 1.89409 1.86447 1.86871 1.93329 1.93248 1.92005 1.92017 1.88942 1.94136 1.94051 1.94123 1.87787 1.88078 1.87918 1.94101 1.94011 1.94203 1.87761 1.88072 1.87944 -3.13045 -1.03688 1.05947 -1.39611 0.76227 2.79474 2.61330 -1.51151 0.52096 2.63964 0.54779 -1.48516 -1.37051 2.82082 0.78788 -1.37174 0.78624 2.82006 2.63879 -1.48642 0.54740 3.11778 -1.03327 0.98701 0.93969 3.07182 -1.19108 -1.07438 1.05775 3.07803 3.11903 -1.03302 0.99108 1.00592 3.13706 -1.12203 -1.02704 1.10409 3.12820 3.11398 -1.03512 0.98430 -1.07765 1.05644 3.07586 0.93394 3.06803 -1.19574 3.11743 -1.03105 0.98741 0.93748 3.07218 -1.19254 -1.07473 1.05997 3.07843 -3.13917 -1.02164 1.02739 1.01486 3.13239 -1.10177 -1.01422 1.10330 -3.13085 -1.04933 1.04315 3.13720 3.12211 -1.06859 1.02546 1.08332 -3.10738 -1.01333 -1.05004 1.04161 3.13626 3.12181 -1.06972 1.02493 1.08250 -3.10903 -1.01438 3.14104 1.03901 -1.04101 1.00945 -1.09258 3.11058 -1.01093 -3.11296 1.09020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.007129 0.001521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.750057e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 11 38 3 5 6 4 14 15 7 16 17 8 18 19 9 20 21 10 22 23 12 24 25 13 26 27 11 28 29 30 31 32 33 34 35 36 37 1.4746 0.9904 1.4862 1.486 1.4861 1.5436 1.121 1.1067 1.5455 1.1071 1.1086 1.5443 1.1067 1.1213 1.5442 1.1212 1.1065 1.5454 1.1108 1.1109 1.5442 1.1063 1.108 1.5444 1.1063 1.1078 1.5306 1.1071 1.1073 1.1126 1.1127 1.1068 1.1067 1.1051 1.1068 1.1067 1.1051 -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 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 11 3 3 5 2 2 2 4 4 14 3 3 3 7 7 16 2 2 2 8 8 18 2 2 2 9 9 20 4 4 4 10 10 22 5 5 5 12 12 24 6 6 6 13 13 26 7 7 7 11 11 28 1 1 1 10 10 30 8 8 8 32 32 33 9 9 9 35 35 36 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 38 5 6 6 4 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.4336 113.0389 113.12 113.1807 112.917 111.4769 108.2068 109.4212 108.3235 106.2186 112.694 108.2893 109.8863 110.1909 109.2403 106.3405 113.1145 108.1798 111.5407 108.2139 109.2787 106.2211 112.959 111.616 108.2032 109.3242 108.2395 106.2143 112.5882 109.3838 109.2332 109.592 109.5407 106.3061 112.2546 108.2833 109.793 110.5065 109.4732 106.3529 112.2856 108.2231 109.7704 110.5475 109.483 106.3512 112.728 109.988 109.9891 108.5798 108.5248 106.8419 107.0733 110.772 110.7128 110.0164 110.0189 108.2524 111.2239 111.1766 111.2182 107.5976 107.7709 107.6771 111.2019 111.1569 111.2637 107.5828 107.7661 107.6924 -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 = -0.0001|-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 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 38 38 38 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 11 11 11 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 10 30 31 4 14 15 4 14 15 8 18 19 8 18 19 9 20 21 9 20 21 7 16 17 7 16 17 7 16 17 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 11 28 29 11 28 29 11 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 30 31 1 30 31 1 30 -179.1535 -59.1893 60.9133 -79.9268 43.7341 160.1812 149.7818 -86.5573 29.8898 151.2734 31.414 -85.0558 -78.4658 161.6748 45.2051 -78.6012 45.0702 161.5884 151.1788 -85.1498 31.3684 178.6358 -59.2078 56.5558 53.8479 176.0044 -68.2321 -61.5394 60.6171 176.3806 178.7254 -59.1763 56.7992 57.6471 179.7455 -64.279 -58.8309 63.2674 179.2429 178.4126 -59.3226 56.4019 -61.7475 60.5173 176.2418 53.5073 175.7721 -68.5034 178.6539 -59.0512 56.6255 53.7282 176.023 -68.3003 -61.5565 60.7383 176.415 -179.7784 -58.4493 58.962 58.241 179.5701 -63.0186 -58.0265 63.3026 -179.2861 -60.1379 59.7473 179.7294 178.8682 -61.2466 58.7355 62.0546 -178.0601 -58.078 -60.1517 59.6871 179.7059 178.8815 -61.2798 58.739 62.0401 -178.1212 -58.1024 180.048 59.6013 -59.5753 57.922 -62.5247 178.2987 -57.8632 -178.3099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13232 0.85952 0.94378 0.90484 0.98002 1.23507 1.23945 0.19743 0.47520 0.47639 1.15954 0.83069 0.83721 0.81260 0.89020 0.88739 1.19258 0.05430 0.04807 0.40438 1.17436 0.81414 0.73110 0.63977 0.81416 0.91115 0.89593 0.03470 0.17682 0.17859 1.17429 0.81418 0.72638 0.60569 0.85993 0.90044 0.90072 0.04846 0.17301 0.18294 1.17437 0.81417 0.73355 0.62627 0.92208 0.80200 0.89633 0.15175 0.04780 0.15627 1.17437 0.81417 0.73377 0.62533 0.84646 0.86692 0.90673 0.11776 0.07511 0.16695 1.17427 0.81425 0.72214 0.61411 0.86889 0.90008 0.89769 0.06435 0.16472 0.15526 1.17429 0.81424 0.72730 0.59307 0.90161 0.86489 0.89363 0.16067 0.07042 0.16720 1.17429 0.81424 0.72740 0.59255 0.88572 0.87465 0.89971 0.12771 0.09069 0.17855 1.17428 0.81421 0.72655 0.60288 0.85686 0.90662 0.90456 0.03735 0.17392 0.17135 1.17442 0.81420 0.74702 0.60674 0.81148 0.89536 0.88017 0.08226 0.17866 0.16925 1.17422 0.81436 0.72548 0.67397 0.92153 0.88077 0.91905 0.22891 0.14428 0.21805 1.17422 0.81436 0.72545 0.67403 0.89279 0.90769 0.92080 0.16958 0.20040 0.22135 0.51649 0.29415 0.51535 0.28763 0.51115 0.26784 0.51611 0.28960 0.51539 0.28992 0.51620 0.29944 0.51634 0.29956 0.51512 0.29145 0.51491 0.29543 0.51485 0.29460 0.51122 0.26887 0.51634 0.29035 0.51122 0.26911 0.51649 0.28966 0.51134 0.27036 0.51092 0.27205 0.52020 0.28763 0.52014 0.28742 0.51513 0.27530 0.51485 0.27338 0.51498 0.26368 0.51511 0.27523 0.51490 0.27351 0.51500 0.26383 0.49978 0.16260 -0.2129 -1.3375 -1.9415 2.3672 -77.0323 -83.8628 -86.1507 8.3320 6.0204 -0.8832 5.3163 -1.5142 -3.8021 8.3320 6.0204 -0.8832 -99.2612 -0.6818 7.9470 -9.6307 -45.7136 -33.0901 0.5598 0.4589 5.0132 5.0621 -4212.8179 -1674.7281 -263.1472 279.9236 229.1534 -37.2097 8.8536 48.9136 7.5271 -1148.2843 -935.0872 -318.6422 -22.9796 18.6876 -10.2306 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,8,9,7,4,10,5,6,3,11,2,1/E:(1,2)(3,4)(8,9)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s10;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.513108 0.000000 6.342833 1.486224 0.000000 4.987573 2.525548 1.543640 0.000000 7.990064 1.485993 2.479046 3.214686 0.000000 8.712828 1.486051 2.480255 3.792220 2.480929 0.000000 3.820162 3.898830 2.571461 1.545540 4.567850 5.003949 0.000000 8.908707 2.528795 3.800590 4.283671 1.544303 3.205458 5.759128 0.000000 8.872697 2.526463 3.203304 4.254599 3.799698 1.544170 5.366413 4.276664 0.000000 2.417085 5.096760 3.950381 2.571334 5.634138 6.311498 1.545388 6.614616 6.565574 0.000000 1.474563 6.423453 5.132296 3.938698 6.980886 7.545728 2.560991 8.061173 7.760769 1.530590 0.000000 9.690196 3.895286 5.001550 5.391406 2.564347 4.556951 6.756885 1.544239 5.751976 7.514958 8.914691 0.000000 10.261150 3.894294 4.556908 5.731865 5.002752 2.564821 6.736017 5.377450 1.544381 7.993119 9.100506 6.744649 0.000000 6.521924 2.164632 1.121046 2.188694 2.652980 2.989348 2.772335 4.165476 3.980862 4.229466 5.226453 5.119495 5.157239 0.000000 6.530033 2.112223 1.106704 2.163740 3.391963 2.513255 2.810429 4.624605 2.781977 4.232120 5.257018 5.928998 4.007529 1.781735 0.000000 5.105704 2.757823 2.163611 1.107139 3.649734 3.898215 2.189895 4.418573 4.002315 2.808123 4.235935 5.668519 5.514840 3.092764 2.477539 0.000000 5.101797 2.763176 2.185437 1.108636 2.920713 4.211537 2.178768 3.846238 4.899596 2.803186 4.228888 4.729641 6.399952 2.578240 3.086043 1.773552 0.000000 7.208176 2.111708 2.518699 2.799092 1.106747 3.396660 4.025058 2.162916 4.621070 4.941324 6.266054 2.802031 5.930593 2.539988 3.597204 3.411750 2.197806 0.000000 8.681599 2.165413 2.976499 3.980656 1.121289 2.666414 5.154396 2.187599 4.177572 6.347032 7.581340 2.758688 5.138153 2.773735 3.788370 4.565832 3.747317 1.781994 0.000000 8.948742 2.166354 2.665713 4.173271 2.980296 1.121224 5.143165 3.969444 2.188026 6.584293 7.671961 5.138834 2.761679 2.801282 2.543343 4.489062 4.661193 3.802801 2.785247 0.000000 9.596772 2.111882 3.396058 4.617610 2.521720 1.106509 5.933940 2.782013 2.162959 7.182297 8.478945 4.011342 2.801309 3.807876 3.592829 4.698211 4.840211 3.600966 2.563247 1.781672 0.000000 4.137039 4.185058 2.809931 2.182227 4.623681 5.268939 1.110788 5.954556 5.869325 2.184787 2.798046 6.783104 7.167906 2.546939 3.170219 3.102965 2.530436 3.987994 5.005197 5.221269 6.161418 0.000000 4.135690 4.183766 2.788833 2.180331 5.120504 5.022107 1.110864 6.347735 5.143276 2.184181 2.795593 7.477462 6.387875 3.059767 2.571396 2.548426 3.094362 4.771364 5.647182 5.064743 6.053015 1.777856 0.000000 8.424044 2.762374 3.917659 4.044410 2.163526 3.636322 5.556618 1.106341 4.403565 6.207154 7.710339 2.192181 5.643570 4.492832 4.720894 3.955727 3.560653 2.475328 3.091309 4.554699 3.385165 5.921343 6.177021 0.000000 9.713706 2.764441 4.214092 4.921073 2.184350 2.904647 6.420135 1.108007 3.839304 7.370098 8.815194 2.180173 4.710773 4.648400 4.840048 4.941318 4.678734 3.084095 2.577052 3.722728 2.170646 6.668877 6.863440 1.772553 0.000000 8.909617 2.756365 3.630632 4.375307 3.912558 2.162597 5.625225 4.038301 1.106309 6.637008 7.934031 5.552741 2.192803 4.557460 3.389943 3.896571 4.905640 4.706055 4.503402 3.091093 2.476046 6.257878 5.505206 3.936065 3.564474 0.000000 8.103061 2.762709 2.902511 3.812351 4.212900 2.183824 4.695515 4.919978 1.107850 5.882606 6.969242 6.415739 2.180306 3.735998 2.174816 3.520280 4.652156 4.837226 4.653798 2.575743 3.083756 5.271830 4.301877 4.938229 4.677354 1.772382 0.000000 2.623386 5.232578 4.243253 2.811186 5.912379 6.391286 2.187154 6.724510 6.418308 1.107130 2.155992 7.738492 7.851284 4.770837 4.408877 2.593409 3.141787 5.331064 6.747602 6.802205 7.252117 3.102928 2.543337 6.171944 7.405200 6.346739 5.707529 0.000000 2.622128 5.236639 4.259285 2.815327 5.490990 6.589730 2.187329 6.358589 7.016262 1.107344 2.155435 7.073626 8.500481 4.460736 4.784518 3.143224 2.591779 4.646339 6.223011 6.921656 7.345895 2.542302 3.102709 5.920334 7.229090 7.012803 6.472304 1.778301 0.000000 2.139162 6.622259 5.268432 4.246774 7.376883 7.580995 2.812327 8.511057 7.627875 2.178645 1.112637 9.492266 8.866478 5.411870 5.156945 4.444486 4.782447 6.791249 7.949966 7.645703 8.585707 3.149325 2.587471 8.184575 9.162966 7.865802 6.729164 2.511663 3.084160 0.000000 2.138467 6.624879 5.280987 4.249046 7.038217 7.750730 2.812183 8.220222 8.143742 2.178723 1.112697 8.950112 9.453440 5.136180 5.485486 4.790291 4.435007 6.259845 7.502844 7.753061 8.665498 2.589973 3.145855 7.993182 9.018514 8.419221 7.397236 3.084556 2.510932 1.803210 0.000000 10.313068 4.211342 5.289751 5.911498 2.835243 4.647906 7.204660 2.201635 5.981586 8.104051 9.436895 1.106811 6.807421 5.221420 6.176585 6.314930 5.323660 3.191333 2.568844 5.023439 4.013011 7.097890 7.876558 3.117144 2.549806 5.950654 6.695393 8.424522 7.704895 9.981683 9.372896 0.000000 9.114822 4.224459 5.072976 5.215859 2.831414 5.153588 6.459675 2.200977 6.373871 7.071344 8.423619 1.106731 7.499802 5.101485 6.101278 5.586852 4.381252 2.617044 3.100088 5.687021 4.794878 6.414508 7.300998 2.558581 3.108535 6.192170 6.896467 7.370987 6.497770 9.103554 8.401392 1.786212 0.000000 10.441825 4.719895 5.920490 6.235610 3.527766 5.273628 7.650454 2.200283 6.314828 8.313807 9.754046 1.105118 7.231730 6.142016 6.803636 6.372782 5.564340 3.807357 3.785652 5.953310 4.604002 7.758494 8.368017 2.542476 2.523314 5.963836 7.056599 8.440387 7.840558 10.344457 9.853477 1.786885 1.785753 0.000000 10.411561 4.212106 4.649866 5.966155 5.293150 2.835650 6.804252 5.897161 2.201488 8.168252 9.157487 7.189736 1.106819 5.047858 4.004308 5.915901 6.688130 6.185804 5.239469 2.571966 3.189708 7.104177 6.377403 6.293625 5.298791 3.117406 2.549586 8.142228 8.725166 8.867854 9.412698 7.118757 7.906184 7.782594 0.000000 11.066560 4.222445 5.152668 6.356260 5.073500 2.831266 7.492926 5.195768 2.200843 8.743023 9.928025 6.443937 1.106718 5.702209 4.789283 6.159278 6.883290 6.101346 5.124232 3.103131 2.615662 7.882814 7.259155 5.551473 4.355441 2.559221 3.108421 8.615511 9.149917 9.773826 10.253857 6.436928 7.314551 6.816743 1.786040 0.000000 10.545321 4.718550 5.273349 6.289503 5.920802 3.528465 7.217674 6.223785 2.200999 8.378621 9.441115 7.640680 1.105142 5.971779 4.604623 5.918392 7.032999 6.801866 6.159500 3.788437 3.807150 7.759579 6.763236 6.348960 5.551221 2.543935 2.524372 8.114464 8.964210 9.116331 9.890007 7.784428 8.387807 8.061823 1.786856 1.785937 0.000000 0.990355 8.368143 7.132255 5.849189 8.862506 9.525943 4.568684 9.836311 9.670126 3.289931 2.031476 10.604561 11.014804 7.238803 7.255416 6.006914 6.006019 8.077070 9.502556 9.693466 10.441180 4.769035 4.761983 9.383964 10.638190 9.758845 8.853264 3.534334 3.540062 2.406931 2.416586 11.191830 10.014150 11.379934 11.106702 11.857209 11.278263 0.000000 0.8477495 0.2494197 0.2013534 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= 174 174 175 175 175 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 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= 8256 NPrTT= 40251 LenC2= 7336 LenP2D= 23394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.04D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -562.957735818551 -563.067819834532 -0.110084015982 -563.325283465357 -0.257463630825 -563.328581556157 -0.003298090800 -563.333204943680 -0.004623387523 -563.333224670785 -0.000019727105 -563.333229022909 -0.000004352124 -563.333329062050 -0.000100039141 -563.333329210517 -0.000000148467 -563.333329213670 -0.000000003153 -563.333329251473 -0.000000037804 -563.333329252305 -0.000000000832 -563.333329252340 -0.000000000035 -563.333329252334 0.000000000007 -563.333329252 14 5.606083979537e+02 -2.956008060430e+03 1.009130806276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772961. IVT= 117986 IEndB= 117986 NGot= 402653184 MDV= 269845004 LenX= 269845004 LenY= 269812163 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.37765083e-02 -5.26202887e-01 -7.63864191e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006913539 0.013987152 0.014670844 0.002365102 -0.000425614 -0.021272378 0.004667932 0.000720128 0.015413444 0.001357066 -0.004691663 -0.002398111 -0.004086106 -0.004483661 0.014325123 -0.003947277 0.005064229 0.014283299 0.000633868 0.003733223 0.002386797 -0.001579850 -0.000199416 0.001301257 0.000155865 0.001467963 0.001535676 -0.002206038 -0.004071871 -0.003623442 0.000943612 0.006259441 0.005680824 0.004303729 0.004555936 0.002689996 0.001326517 -0.006126721 0.002591634 0.000541774 0.002396186 -0.004834567 -0.000385286 0.004765276 0.000419551 0.000869086 -0.002220179 -0.002138085 -0.001798848 -0.000156837 -0.001884439 0.004124482 -0.002120326 0.001152746 0.002791499 -0.001433853 -0.004588472 -0.001766501 -0.001436155 -0.005133327 -0.003896287 -0.002657556 0.000270318 -0.000227439 0.001038949 -0.001726967 0.000474748 -0.001468319 0.000937620 -0.001655544 -0.000524193 -0.002943579 0.000163934 0.000825203 -0.001238140 0.000777753 0.001913763 -0.002713203 0.000837794 -0.000451412 -0.001185327 -0.000959778 -0.003088175 -0.001561089 -0.001120812 -0.001513274 -0.003336910 0.006237549 -0.006358846 -0.002566432 0.006141417 -0.002107337 -0.006850884 0.002920453 0.000142896 -0.006700740 -0.006246363 0.002722545 -0.000199624 0.003915558 0.003453578 0.003766496 -0.000132785 -0.002176620 -0.006978464 0.005406644 0.004054055 0.000976560 0.000447260 -0.005387186 0.003567240 -0.014481188 -0.004001311 -0.002095248 0.021272378 0.005000320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -563.340673475759 -563.340702291635 -0.000028815876 -563.340702214745 0.000000076890 -563.340702371886 -0.000000157141 -563.340702375804 -0.000000003918 -563.340702376574 -0.000000000770 -563.340702376583 -0.000000000009 -563.340702376591 -0.000000000008 -563.340702377 8 5.602716940969e+02 -2.938666423670e+03 1.000603897032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772961. IVT= 117986 IEndB= 117986 NGot= 402653184 MDV= 269845004 LenX= 269845004 LenY= 269812163 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751602 -13.975496 -9.937548 -9.908883 -9.907855 -9.907768 -9.889959 -9.884544 -9.883137 -9.882808 -9.882233 -9.878978 -9.878500 -0.915820 -0.824611 -0.719234 -0.700508 -0.687897 -0.661018 -0.610368 -0.605027 -0.558889 -0.527617 -0.519890 -0.513405 -0.495100 -0.445755 -0.429671 -0.420353 -0.417071 -0.399117 -0.385702 -0.384573 -0.369744 -0.360152 -0.349843 -0.339823 -0.337329 -0.329297 -0.326998 -0.309866 -0.301681 -0.295902 -0.292174 -0.289233 -0.282941 -0.281520 -0.277669 -0.270187 -0.267828 -0.263886 -0.210801 -0.149772 0.041460 0.082521 0.084168 0.086669 0.097009 0.097777 0.110097 0.113055 0.117135 0.128991 0.132852 0.136192 0.138016 0.151103 0.153515 0.164437 0.168737 0.169774 0.175007 0.178682 0.183366 0.185139 0.188801 0.189801 0.192762 0.196450 0.200411 0.207621 0.217486 0.221858 0.226308 0.232338 0.241379 0.244214 0.249489 0.252779 0.257002 0.273937 0.281265 0.285122 0.287177 0.290190 0.302033 0.305425 0.315050 0.325889 0.331548 0.341423 0.354910 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2.661799 2.591916 2.574824 2.590656 2.714679 2.642737 2.603671 2.633449 2.613792 2.595877 2.566229 2.646381 2.610341 2.580500 2.655055 2.613856 2.700077 2.759357 2.710692 2.633985 2.959386 3.011590 2.816638 3.124130 3.721461 4.547379 57.409273 57.409137 57.414376 57.408279 57.395860 57.400129 57.399926 57.377557 57.379727 57.378431 57.376219 80.071384 105.852114 5.602716940969D+02 PT1292.100S 2018-04-18T00:01:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.444021 -0.116959 -0.370716 -0.386044 -0.324596 -0.327566 -0.375753 -0.367335 -0.365504 -0.368580 -0.359545 -0.700616 -0.700661 0.189362 0.197021 0.221009 0.194295 0.194684 0.184365 0.184094 0.193438 0.189661 0.190557 0.219917 0.193307 0.219669 0.193853 0.218306 0.217031 0.192165 0.192445 0.209571 0.211770 0.221340 0.209658 0.211590 0.221164 0.337626 0.00000 -9.90777 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165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75160 -13.97550 -9.93755 -9.90888 -9.90786 -9.90777 -9.88996 -9.88454 -9.88314 -9.88281 -9.88223 -9.87898 -9.87850 -0.91582 -0.82461 -0.71923 -0.70051 -0.68790 -0.66102 -0.61037 -0.60503 -0.55889 -0.52762 -0.51989 -0.51341 -0.49510 -0.44575 -0.42967 -0.42035 -0.41707 -0.39912 -0.38570 -0.38457 -0.36974 -0.36015 -0.34984 -0.33982 -0.33733 -0.32930 -0.32700 -0.30987 -0.30168 -0.29590 -0.29217 -0.28923 -0.28294 -0.28152 -0.27767 -0.27019 -0.26783 -0.26389 -0.21080 -0.14977 0.04146 0.08252 0.08417 0.08667 0.09701 0.09778 0.11010 0.11305 0.11714 0.12899 0.13285 0.13619 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0.01131 0.00661 0.01094 -0.02650 -0.00848 -0.00779 -0.00370 -0.03842 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85948 0.94614 0.91822 0.96601 1.27939 1.18429 0.20680 0.50066 0.45889 1.15938 0.83090 0.82463 0.77884 0.89645 0.89429 1.22191 0.04372 0.03657 0.42066 1.17436 0.81417 0.73093 0.63929 0.81396 0.91607 0.89195 0.02969 0.18422 0.17810 1.17431 0.81418 0.72659 0.60815 0.85283 0.90608 0.89595 0.04265 0.18886 0.16722 1.17437 0.81420 0.73346 0.62518 0.92542 0.80308 0.89191 0.15770 0.04311 0.16100 1.17437 0.81420 0.73367 0.62469 0.84970 0.86845 0.90230 0.12029 0.07599 0.16830 1.17430 0.81427 0.72196 0.62087 0.85950 0.90368 0.89042 0.06535 0.16272 0.14688 1.17431 0.81425 0.72736 0.59830 0.90282 0.85907 0.89046 0.16454 0.07430 0.15989 1.17431 0.81425 0.72750 0.59780 0.88519 0.87102 0.89601 0.13844 0.08883 0.16968 1.17428 0.81423 0.72651 0.60216 0.85146 0.91555 0.89816 0.03226 0.19057 0.16162 1.17444 0.81423 0.74364 0.61372 0.79853 0.91574 0.85549 0.07752 0.20012 0.14826 1.17426 0.81439 0.72426 0.68387 0.91438 0.87446 0.91155 0.22370 0.15015 0.21487 1.17426 0.81439 0.72422 0.68407 0.88793 0.89817 0.91419 0.17509 0.19432 0.21973 0.51291 0.30462 0.51769 0.28206 0.51208 0.27374 0.51479 0.29351 0.51775 0.28326 0.51250 0.30962 0.51267 0.30924 0.51760 0.28468 0.51326 0.30214 0.51339 0.30303 0.51252 0.27159 0.51554 0.29126 0.51252 0.27179 0.51572 0.29054 0.51186 0.27158 0.51186 0.27432 0.51585 0.29712 0.51587 0.29715 0.51060 0.28250 0.51073 0.28164 0.51109 0.26982 0.51060 0.28255 0.51076 0.28162 0.51108 0.26996 0.49105 0.16886 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.452268 -0.107340 -0.372725 -0.376829 -0.329415 -0.331953 -0.359943 -0.365300 -0.363041 -0.366790 -0.341702 -0.685877 -0.686369 0.182473 0.200251 0.214184 0.191693 0.198985 0.177883 0.178093 0.197719 0.184604 0.183585 0.215891 0.193204 0.215693 0.193744 0.216567 0.213824 0.187024 0.186987 0.206900 0.207629 0.219093 0.206854 0.207620 0.218959 0.340093 0.00000 -1.57301873e-02 -4.25001482e-01 -8.44981790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0400 -1.0802 -2.1477 2.4044 -78.0961 -83.3266 -87.1745 6.8284 8.3544 -0.6395 4.7696 -0.4609 -4.3088 6.8284 8.3544 -0.6395 -89.5859 0.8222 5.9271 -9.5827 -38.2329 -46.8940 3.6183 0.9973 4.5662 3.4114 -4394.5186 -1709.0876 -277.8104 221.8368 327.4205 -65.4547 24.5998 62.5666 19.5518 -1171.4796 -986.7526 -326.9767 -11.0066 25.8213 -22.3576 0 -563.3407024 5.281E-9 2.105E-5 3.5461048,-0.3426465,-3.2034583,5.0767299,6.2113057,-0.4754795 C01 [X(C11H25N1O1)] -0.0157302 -0.4250015 -0.8449818 @ 0.000044467 -0.000063196 0.000023670 -0.000047963 0.000010118 0.000035999 0.000043356 -0.000025862 0.000005529 -0.000009590 0.000001437 0.000007579 -0.000015006 -0.000029063 -0.000048508 0.000003580 0.000020308 -0.000036344 0.000003921 0.000026336 0.000029297 0.000024874 0.000041565 0.000004083 0.000025375 -0.000042626 0.000002707 0.000045442 -0.000003556 -0.000047506 -0.000056117 0.000035902 0.000004787 -0.000018160 -0.000044978 0.000014195 -0.000046219 0.000035626 0.000007207 0.000004534 0.000018033 0.000000751 0.000023006 -0.000021255 0.000024346 0.000020344 -0.000007550 -0.000015146 -0.000018143 0.000014827 0.000003686 0.000003376 -0.000007096 -0.000001112 0.000000980 -0.000000670 0.000011166 -0.000015601 0.000001257 0.000028479 0.000004892 0.000009902 -0.000002951 -0.000011938 -0.000007848 -0.000012391 -0.000001992 0.000000895 0.000005284 -0.000003896 -0.000008129 -0.000013536 -0.000001076 -0.000016004 0.000002609 -0.000010836 0.000014964 -0.000011140 -0.000027987 0.000009990 0.000003589 -0.000006761 0.000000418 0.000008907 -0.000001342 0.000005473 0.000004958 0.000011320 -0.000003528 0.000010297 -0.000005146 -0.000012390 -0.000009144 0.000002822 0.000006179 -0.000007585 0.000004074 0.000014824 -0.000007862 0.000007749 0.000012416 -0.000006700 0.000008653 -0.000010754 0.000003884 0.000012327 -0.000004842 0.000002902 0.000008536 -0.000009374 0.000004607 -0.000005853 0.000038249 -0.000030592 162.12379999999996 AuxInfo=1/0/N:12,13,8,9,7,4,10,5,6,3,11,2,1/E:(1,2)(3,4)(8,9)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s10;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000296030 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,8,9,7,4,10,5,6,3,11,2,1/E:(1,2)(3,4)(8,9)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s10;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25994.inp" -scrdir="/scratch/" chk=000296030-Freq.chk nprocshared=4 mem=3GB #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 000296030 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000176 0.000039 0.067822 0.018774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.487491e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.4501507042 180 412 180 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,8,9,7,4,10,5,6,3,11,2,1/E:(1,2)(3,4)(8,9)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s10;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.513108 0.000000 6.342832 1.486224 0.000000 4.987572 2.525549 1.543640 0.000000 7.990063 1.485993 2.479047 3.214686 0.000000 8.712827 1.486051 2.480256 3.792220 2.480930 0.000000 3.820162 3.898830 2.571461 1.545539 4.567850 5.003949 0.000000 8.908707 2.528795 3.800590 4.283672 1.544302 3.205458 5.759128 0.000000 8.872696 2.526463 3.203304 4.254599 3.799698 1.544169 5.366412 4.276664 0.000000 2.417085 5.096760 3.950381 2.571334 5.634138 6.311498 1.545388 6.614616 6.565574 0.000000 1.474563 6.423452 5.132295 3.938697 6.980886 7.545728 2.560991 8.061173 7.760769 1.530590 0.000000 9.690196 3.895286 5.001551 5.391407 2.564347 4.556951 6.756885 1.544239 5.751976 7.514958 8.914692 0.000000 10.261150 3.894294 4.556909 5.731865 5.002752 2.564821 6.736017 5.377451 1.544381 7.993119 9.100506 6.744649 0.000000 6.521923 2.164632 1.121046 2.188693 2.652980 2.989348 2.772334 4.165476 3.980861 4.229466 5.226453 5.119495 5.157238 0.000000 6.530033 2.112223 1.106704 2.163740 3.391963 2.513255 2.810429 4.624605 2.781977 4.232120 5.257018 5.928998 4.007528 1.781735 0.000000 5.105703 2.757823 2.163612 1.107139 3.649734 3.898215 2.189895 4.418573 4.002315 2.808123 4.235935 5.668519 5.514840 3.092764 2.477539 0.000000 5.101797 2.763175 2.185437 1.108635 2.920713 4.211537 2.178768 3.846237 4.899595 2.803186 4.228888 4.729641 6.399952 2.578240 3.086043 1.773551 0.000000 7.208176 2.111708 2.518699 2.799093 1.106748 3.396660 4.025058 2.162915 4.621069 4.941324 6.266054 2.802031 5.930593 2.539988 3.597205 3.411750 2.197806 0.000000 8.681598 2.165413 2.976499 3.980656 1.121289 2.666415 5.154396 2.187598 4.177572 6.347032 7.581340 2.758688 5.138152 2.773735 3.788370 4.565831 3.747316 1.781994 0.000000 8.948742 2.166354 2.665714 4.173272 2.980297 1.121224 5.143164 3.969444 2.188026 6.584293 7.671961 5.138834 2.761678 2.801282 2.543343 4.489062 4.661193 3.802802 2.785247 0.000000 9.596771 2.111882 3.396058 4.617611 2.521720 1.106509 5.933940 2.782014 2.162959 7.182297 8.478944 4.011342 2.801309 3.807875 3.592828 4.698211 4.840210 3.600965 2.563247 1.781672 0.000000 4.137039 4.185059 2.809930 2.182227 4.623681 5.268939 1.110789 5.954556 5.869325 2.184787 2.798046 6.783104 7.167906 2.546939 3.170220 3.102965 2.530437 3.987995 5.005197 5.221269 6.161417 0.000000 4.135689 4.183766 2.788833 2.180331 5.120504 5.022107 1.110863 6.347734 5.143276 2.184181 2.795593 7.477462 6.387876 3.059766 2.571397 2.548426 3.094362 4.771364 5.647181 5.064743 6.053015 1.777855 0.000000 8.424043 2.762374 3.917660 4.044411 2.163526 3.636322 5.556618 1.106341 4.403565 6.207154 7.710339 2.192181 5.643570 4.492832 4.720894 3.955727 3.560653 2.475328 3.091309 4.554699 3.385165 5.921343 6.177021 0.000000 9.713706 2.764441 4.214092 4.921073 2.184349 2.904647 6.420134 1.108008 3.839304 7.370097 8.815193 2.180173 4.710773 4.648399 4.840048 4.941318 4.678733 3.084094 2.577051 3.722728 2.170646 6.668877 6.863439 1.772553 0.000000 8.909616 2.756365 3.630632 4.375307 3.912558 2.162597 5.625225 4.038301 1.106308 6.637008 7.934031 5.552741 2.192803 4.557459 3.389943 3.896572 4.905639 4.706055 4.503401 3.091092 2.476046 6.257878 5.505206 3.936065 3.564474 0.000000 8.103061 2.762709 2.902511 3.812352 4.212901 2.183824 4.695514 4.919979 1.107850 5.882605 6.969242 6.415740 2.180307 3.735998 2.174815 3.520281 4.652155 4.837226 4.653799 2.575743 3.083756 5.271829 4.301877 4.938229 4.677354 1.772382 0.000000 2.623385 5.232578 4.243253 2.811186 5.912379 6.391286 2.187153 6.724510 6.418308 1.107130 2.155991 7.738493 7.851284 4.770837 4.408877 2.593408 3.141787 5.331065 6.747602 6.802205 7.252117 3.102929 2.543336 6.171945 7.405200 6.346739 5.707529 0.000000 2.622128 5.236639 4.259284 2.815326 5.490989 6.589730 2.187329 6.358589 7.016262 1.107344 2.155435 7.073626 8.500481 4.460736 4.784518 3.143223 2.591779 4.646339 6.223010 6.921655 7.345895 2.542302 3.102708 5.920334 7.229090 7.012803 6.472304 1.778301 0.000000 2.139162 6.622259 5.268431 4.246773 7.376883 7.580995 2.812327 8.511057 7.627875 2.178645 1.112637 9.492266 8.866479 5.411870 5.156945 4.444486 4.782447 6.791249 7.949966 7.645703 8.585707 3.149325 2.587471 8.184575 9.162965 7.865802 6.729164 2.511663 3.084160 0.000000 2.138467 6.624879 5.280986 4.249045 7.038217 7.750730 2.812183 8.220221 8.143741 2.178723 1.112697 8.950112 9.453440 5.136179 5.485486 4.790290 4.435007 6.259845 7.502843 7.753061 8.665498 2.589973 3.145854 7.993182 9.018513 8.419220 7.397236 3.084555 2.510931 1.803210 0.000000 10.313067 4.211342 5.289751 5.911499 2.835243 4.647907 7.204660 2.201634 5.981585 8.104051 9.436895 1.106810 6.807420 5.221420 6.176585 6.314930 5.323660 3.191333 2.568844 5.023439 4.013011 7.097891 7.876558 3.117144 2.549806 5.950653 6.695394 8.424522 7.704895 9.981684 9.372896 0.000000 9.114821 4.224459 5.072976 5.215859 2.831413 5.153588 6.459675 2.200976 6.373870 7.071344 8.423619 1.106731 7.499802 5.101485 6.101278 5.586852 4.381252 2.617044 3.100087 5.687021 4.794877 6.414508 7.300998 2.558581 3.108535 6.192169 6.896467 7.370987 6.497769 9.103554 8.401392 1.786212 0.000000 10.441825 4.719895 5.920490 6.235611 3.527766 5.273628 7.650455 2.200283 6.314828 8.313807 9.754046 1.105118 7.231729 6.142016 6.803637 6.372782 5.564340 3.807357 3.785651 5.953310 4.604002 7.758494 8.368017 2.542476 2.523314 5.963836 7.056600 8.440387 7.840558 10.344457 9.853477 1.786884 1.785753 0.000000 10.411561 4.212106 4.649867 5.966156 5.293151 2.835650 6.804252 5.897161 2.201489 8.168253 9.157487 7.189736 1.106818 5.047858 4.004308 5.915901 6.688130 6.185804 5.239469 2.571966 3.189709 7.104177 6.377403 6.293625 5.298790 3.117406 2.549586 8.142228 8.725166 8.867854 9.412698 7.118757 7.906184 7.782594 0.000000 11.066559 4.222444 5.152668 6.356260 5.073500 2.831266 7.492925 5.195769 2.200843 8.743023 9.928024 6.443937 1.106717 5.702208 4.789282 6.159278 6.883288 6.101345 5.124231 3.103130 2.615662 7.882813 7.259154 5.551473 4.355440 2.559221 3.108421 8.615511 9.149916 9.773825 10.253856 6.436928 7.314550 6.816742 1.786040 0.000000 10.545321 4.718550 5.273350 6.289504 5.920802 3.528464 7.217673 6.223786 2.201000 8.378621 9.441115 7.640680 1.105142 5.971779 4.604623 5.918392 7.032998 6.801866 6.159500 3.788436 3.807150 7.759579 6.763237 6.348960 5.551220 2.543936 2.524373 8.114464 8.964210 9.116331 9.890007 7.784427 8.387807 8.061823 1.786856 1.785936 0.000000 0.990356 8.368143 7.132254 5.849188 8.862506 9.525943 4.568684 9.836310 9.670126 3.289931 2.031476 10.604560 11.014804 7.238802 7.255416 6.006914 6.006019 8.077070 9.502555 9.693466 10.441179 4.769035 4.761982 9.383964 10.638189 9.758845 8.853264 3.534333 3.540061 2.406931 2.416586 11.191830 10.014149 11.379934 11.106702 11.857208 11.278263 0.000000 C11H25NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,8,9,7,4,10,5,6,3,11,2,1/E:(1,2)(3,4)(8,9)/rA:38ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s10;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8477495 0.2494197 0.2013534 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= 8256 NPrTT= 40251 LenC2= 7336 LenP2D= 23394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.04D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 175 175 175 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -562.980147145014 -563.084785423893 -0.104638278879 -563.331376062581 -0.246590638688 -563.335418095283 -0.004042032701 -563.340524943635 -0.005106848353 -563.340543511720 -0.000018568085 -563.340547873555 -0.000004361834 -563.340674815028 -0.000126941473 -563.340674962897 -0.000000147869 -563.340675015232 -0.000000052335 -563.340675058948 -0.000000043716 -563.340675059504 -0.000000000556 -563.340675059520 -0.000000000016 -563.340675059545 -0.000000000025 -563.340675060 14 5.602718465172e+02 -2.938666749451e+03 1.000604077170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773269. IVT= 118294 IEndB= 118294 NGot= 402653184 MDV= 269844696 LenX= 269844696 LenY= 269811855 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135665933. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 1.13D+02 1.75D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 9.05D+00 4.05D-01. 114 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 2.58D-02 1.87D-02. 112 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 3.70D-06 2.19D-04. 39 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 9.91D-11 8.32D-07. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 2.43D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.560 0.189 134.180 1.237 -1.417 110.270 205.865 0.290 196.691 0.225 -2.739 187.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1686.700S 2018-04-18T00:08:50.000+02:00 -18.75160 -13.97547 -9.93755 -9.90888 -9.90786 -9.90776 -9.88996 -9.88454 -9.88314 -9.88281 -9.88223 -9.87898 -9.87850 -0.91582 -0.82460 -0.71923 -0.70051 -0.68790 -0.66101 -0.61037 -0.60502 -0.55889 -0.52762 -0.51989 -0.51340 -0.49510 -0.44575 -0.42967 -0.42035 -0.41707 -0.39912 -0.38570 -0.38457 -0.36974 -0.36015 -0.34984 -0.33982 -0.33733 -0.32929 -0.32700 -0.30987 -0.30168 -0.29590 -0.29217 -0.28923 -0.28294 -0.28152 -0.27767 -0.27019 -0.26783 -0.26389 -0.21080 -0.14976 0.04146 0.08253 0.08417 0.08668 0.09701 0.09778 0.11010 0.11306 0.11714 0.12899 0.13286 0.13619 0.13802 0.15111 0.15352 0.16444 0.16874 0.16978 0.17501 0.17869 0.18337 0.18514 0.18880 0.18980 0.19277 0.19645 0.20041 0.20762 0.21749 0.22186 0.22631 0.23234 0.24138 0.24421 0.24949 0.25278 0.25700 0.27395 0.28127 0.28513 0.28718 0.29019 0.30202 0.30542 0.31505 0.32589 0.33155 0.34143 0.35491 0.35738 0.36474 0.36989 0.38251 0.38854 0.41533 0.42650 0.42770 0.44062 0.45320 0.45849 0.46657 0.48801 0.49856 0.50400 0.51181 0.53126 0.56308 0.57490 0.59001 0.64039 0.66313 0.71090 0.77530 0.83116 0.84301 0.85755 0.87196 0.87475 0.89084 0.89719 0.92864 0.95111 0.95408 0.97566 0.97960 0.99633 1.00167 1.00467 1.02159 1.03502 1.05055 1.05516 1.07222 1.07334 1.08708 1.10650 1.10772 1.11362 1.12360 1.13000 1.16639 1.17221 1.19751 1.19918 1.21371 1.23421 1.25373 1.26880 1.33422 1.39603 1.45388 1.50015 1.58005 1.66020 22.47985 22.51532 22.54021 22.56870 22.61334 22.62838 22.63092 22.66094 22.66801 22.67806 22.69251 31.57320 41.48893 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.452254 -0.107270 -0.372711 -0.376795 -0.329578 -0.331920 -0.359898 -0.365191 -0.363140 -0.366768 -0.341721 -0.685875 -0.686247 0.182454 0.200230 0.214152 0.191682 0.199015 0.177901 0.178091 0.197713 0.184587 0.183569 0.215856 0.193187 0.215709 0.193763 0.216560 0.213811 0.187020 0.186988 0.206899 0.207631 0.219095 0.206831 0.207595 0.218936 0.340094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.112159 -0.107270 0.009973 0.029040 0.047338 0.043884 0.008258 0.043851 0.046333 0.063602 0.032286 -0.052250 -0.052885 0.00000 1.00986768e-02 -4.01221201e-01 8.56519943e-01 1.56559795e+02 1.89316521e-01 1.34179766e+02 1.23660628e+00 -1.41737387e+00 1.10270081e+02 -5.0315 -0.0008 -0.0006 0.0000 5.2249 10.4965 31.9181 41.4762 45.1428 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 31.3689 41.4636 44.8157 64.5599 73.5901 76.1746 85.2005 100.2010 119.8865 131.4736 196.8077 206.7893 218.0275 223.4952 233.5332 240.0998 277.5359 310.8508 326.2311 366.0735 417.2320 449.6037 516.4410 522.2990 738.4995 745.6933 746.0324 775.0708 813.3094 845.2734 869.5706 873.5630 896.3847 913.6541 955.7473 963.1407 990.3634 1034.7106 1038.8329 1050.8722 1060.4165 1073.1699 1076.3224 1083.2720 1108.5977 1115.2823 1139.9515 1152.9476 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