Gaussian 09 GINC-KIMIK2028 CBGUSER 000071901 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:6,9,15,20,12,13,18,19,10,11,16,17,5,7,3,4,8,14,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:43ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s4;s8;s8;s10;s11;s1;s12s13;s14;s14;s16;s17;s18s19;s3;s4;s5;s5;s2;s6;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3068.inp" -scrdir="/scratch/" chk=000071901.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071901 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 7 14 3 4 25 5 6 21 7 9 22 8 23 24 26 27 28 29 30 10 11 31 32 33 12 34 13 35 15 36 15 37 16 17 38 18 39 19 40 20 41 20 42 43 1.4223 1.3701 1.4548 1.462 1.0201 1.5395 1.5287 1.0958 1.5291 1.5289 1.0934 1.51 1.0992 1.0935 1.0966 1.0958 1.0944 1.0992 1.0974 1.3859 1.3858 1.0957 1.0963 1.0943 1.3949 1.0861 1.3949 1.0863 1.3948 1.0861 1.3949 1.0861 1.3903 1.3903 1.0861 1.3949 1.0855 1.3949 1.0862 1.395 1.0861 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 7 3 3 4 2 2 2 5 5 6 2 2 2 7 7 9 3 3 3 8 8 23 3 3 3 26 26 27 1 1 1 4 4 29 5 5 10 4 4 4 31 31 32 8 8 12 8 8 13 10 10 15 11 11 15 1 1 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 4 25 25 5 6 21 6 21 21 7 9 22 9 22 22 8 23 24 23 24 24 26 27 28 27 28 28 4 29 30 29 30 30 10 11 11 31 32 33 32 33 33 12 34 34 13 35 35 15 36 36 15 37 37 16 17 17 13 38 38 18 39 39 19 40 40 20 41 41 20 42 42 19 43 43 116.7709 110.761 109.9743 109.4883 109.5224 108.3365 111.0717 112.5308 110.2419 105.0714 109.3168 110.0725 113.2854 111.7859 103.581 108.6834 113.6084 110.4045 113.3313 109.0999 104.3991 105.5182 110.7549 111.7175 111.5911 107.6843 106.4582 108.4084 109.6872 111.4489 108.5762 108.1107 109.9771 109.0318 119.3445 119.3473 121.3083 110.994 111.5732 112.7508 106.9472 105.6394 108.6002 119.3365 121.3202 119.3425 119.3503 121.2462 119.4031 120.0131 119.9957 119.9912 119.9969 120.0047 119.9984 119.6859 119.6493 120.6648 119.995 120.0055 119.9994 119.6599 122.6897 117.627 119.6707 120.5499 119.7794 120.0107 120.0303 119.9578 120.0003 119.9996 120.0 119.9936 119.9985 120.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 14 14 14 7 7 4 4 4 25 25 25 3 3 3 25 25 25 2 2 2 6 6 6 21 21 21 2 2 2 5 5 5 21 21 21 2 2 2 9 9 9 22 22 22 2 2 2 7 7 7 22 22 22 3 3 23 23 24 24 5 5 11 11 5 5 10 10 8 8 34 34 8 8 35 35 10 10 36 36 11 11 37 37 1 1 17 17 1 1 16 16 14 14 39 39 14 14 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 14 14 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 29 30 16 17 5 6 21 5 6 21 7 9 22 7 9 22 8 23 24 8 23 24 8 23 24 26 27 28 26 27 28 26 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 10 11 10 11 10 11 12 34 12 34 13 35 13 35 15 36 15 36 15 37 15 37 13 38 13 38 12 38 12 38 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 151.9641 32.2751 -87.8342 29.9929 -149.9276 57.0598 -179.8602 -64.946 -64.0982 58.9818 173.896 -177.3012 59.5515 -62.3563 -55.8565 -179.0038 59.0884 -178.3218 58.7496 -59.3704 61.1172 -61.8114 -179.9313 -55.8202 -178.7488 63.1313 52.4676 -67.5733 170.88 173.7081 53.6672 -67.8795 -66.3165 173.6427 52.096 177.7109 -60.5779 58.3656 -60.1651 61.5461 -179.5103 56.672 178.3832 -62.6733 169.3231 50.1492 -72.3803 47.6335 -71.5404 165.9301 -66.0764 174.7497 52.2202 -90.0159 90.0024 33.6263 -146.3553 146.0353 -33.9463 -179.9869 -0.3076 -0.0056 179.6737 179.9995 -0.2232 0.0182 179.7956 -0.0142 179.9358 -179.6999 0.2501 -0.0111 179.93 -179.7925 0.1486 0.0211 -179.9861 -179.9288 0.064 -0.0084 179.9988 -179.9495 0.0577 -179.9406 1.8614 -0.0209 -178.219 179.9454 -0.0281 0.0256 -179.9478 0.0071 -179.5979 178.2954 -1.3096 -0.0165 179.9757 179.9571 -0.0507 0.0018 -179.9007 179.6071 -0.2954 0.0029 179.9054 -179.9893 -0.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11445 LenP2D= 35992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.48D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00324 0.00373 0.00390 0.00417 0.00784 0.00885 0.00987 0.01596 0.01890 0.02051 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02160 0.02172 0.02183 0.02185 0.02193 0.02203 0.02217 0.02225 0.02226 0.02271 0.03928 0.04098 0.04444 0.04816 0.04995 0.05388 0.05448 0.05486 0.05540 0.05650 0.05683 0.05751 0.05871 0.06080 0.08943 0.10983 0.12562 0.12817 0.13607 0.15210 0.15678 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16026 0.16028 0.16068 0.16649 0.17530 0.17684 0.19230 0.21216 0.21942 0.22000 0.22004 0.22034 0.22330 0.23048 0.23587 0.24054 0.25048 0.25806 0.28485 0.29563 0.29626 0.30075 0.30887 0.32370 0.33774 0.33805 0.33955 0.34062 0.34109 0.34123 0.34159 0.34232 0.34322 0.34336 0.34377 0.34501 0.35196 0.35251 0.35256 0.35264 0.35267 0.35268 0.35271 0.35276 0.35401 0.35440 0.37622 0.38623 0.42302 0.42334 0.42603 0.43010 0.43998 0.44269 0.46362 0.46421 0.46472 0.46492 0.47132 0.47295 0.47795 0.49905 0.53247 RFO step: Lambda=-4.03016574D-07. 1 2 3 0.00172663 0.00000187 0.00000000 0.00000086 0.00000018 0.00000018 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 R40 R41 R42 R43 R44 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 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.77935 2.65365 2.80211 2.80737 1.94866 2.97615 2.91097 2.09130 2.91035 2.91213 2.11154 2.87140 2.09464 2.09357 2.08531 2.09526 2.08479 2.09454 2.10078 2.68192 2.68539 2.08485 2.08926 2.08752 2.67160 2.07352 2.66913 2.07494 2.67221 2.07146 2.67369 2.07147 2.67908 2.67917 2.07081 2.67393 2.06738 2.66159 2.06844 2.66798 2.07125 2.67854 2.07082 2.06927 2.05745 2.07908 1.92885 1.94213 1.98143 1.89331 1.87798 1.94455 1.87468 1.88866 1.85306 1.95201 1.97448 1.92904 1.86558 1.88784 1.97840 1.88826 1.88475 1.92811 1.91115 1.86953 1.92284 1.93404 1.93583 1.88671 1.90140 1.88170 1.86917 1.93113 1.91131 1.92085 1.93094 1.90050 2.12102 2.09880 2.06306 1.90686 1.92323 1.95544 1.90192 1.88267 1.89264 2.11206 2.08121 2.08990 2.11226 2.08321 2.08766 2.09719 2.09208 2.09391 2.09696 2.09280 2.09340 2.17043 2.01336 2.09940 2.08483 2.09936 2.09899 2.08113 2.11524 2.08681 2.08999 2.07146 2.12174 2.11001 2.07895 2.09423 2.10410 2.08380 2.09528 2.08174 2.10083 2.10061 3.11843 1.02484 -1.07020 0.00529 -3.13830 1.03304 -3.07847 -1.03898 -1.24792 0.92375 2.96324 3.03520 0.92973 -1.20727 -0.97296 -3.07842 1.06776 -2.96890 1.16962 -0.84833 1.17058 -0.97408 -2.99203 -0.89498 -3.03964 1.22559 1.00506 -1.08210 3.11174 -3.08471 1.11132 -0.97803 -1.02756 -3.11472 1.07912 2.96556 -1.21746 0.88361 -1.19738 0.90278 3.00386 0.85319 2.95335 -1.22876 2.96217 0.87309 -1.23577 0.90154 -1.18754 2.98678 -1.13529 3.05881 0.94995 -1.83429 1.28050 0.28821 -2.88018 2.34319 -0.82521 3.11479 -0.03106 -0.00053 3.13681 -3.11303 0.03965 0.00264 -3.12787 -0.00208 3.13649 -3.13940 -0.00083 -0.00214 -3.13749 3.12834 -0.00701 0.00260 3.13927 -3.13597 0.00071 -0.00051 -3.13719 3.13484 -0.00184 3.14025 -0.00402 0.00074 3.13965 -3.14030 0.00119 -0.00061 3.14088 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0.00005 -0.00006 -0.00001 -0.00017 -0.00038 -0.00001 -0.00003 -0.00014 -0.00001 -0.00006 -0.00006 0.00002 -0.00009 0.00001 -0.00009 -0.00004 -0.00003 -0.00015 0.00003 -0.00021 0.00001 -0.00011 -0.00003 -0.00003 -0.00004 0.00007 -0.00005 -0.00005 -0.00022 -0.00009 -0.00006 -0.00006 -0.00006 -0.00001 -0.00017 0.00000 -0.00006 0.00044 -0.00072 -0.00002 -0.00032 -0.00010 -0.00024 -0.00021 0.00019 0.00042 -0.00008 0.00002 -0.00044 -0.00013 0.00014 0.00025 0.00019 -0.00024 0.00000 0.00034 -0.00020 0.00016 -0.00005 -0.00021 -0.00014 -0.00011 0.00025 0.00041 -0.00017 0.00046 0.00014 0.00016 -0.00059 -0.00013 -0.00004 -0.00010 0.00016 -0.00007 -0.00005 -0.00019 -0.00011 0.00024 0.00023 -0.00011 0.00004 -0.00006 0.00002 0.00002 -0.00010 0.00008 0.00002 -0.00007 0.00006 0.00002 -0.00010 0.00008 0.00015 -0.00017 0.00002 -0.00004 0.00000 0.00003 -0.00006 -0.00031 0.00037 -0.00004 -0.00009 0.00013 0.00006 -0.00001 -0.00006 0.00002 -0.00006 0.00003 0.00000 -0.00005 0.00005 -0.00121 -0.00087 -0.00101 0.00029 0.00035 -0.00044 -0.00044 -0.00077 0.00076 0.00075 0.00043 0.00059 0.00065 0.00083 -0.00049 -0.00043 -0.00025 -0.00140 -0.00099 -0.00111 -0.00115 -0.00074 -0.00086 -0.00143 -0.00102 -0.00114 -0.00084 -0.00092 -0.00054 -0.00101 -0.00109 -0.00071 -0.00043 -0.00051 -0.00013 -0.00005 0.00007 -0.00045 -0.00048 -0.00037 -0.00088 -0.00003 0.00008 -0.00043 0.00050 0.00035 0.00069 0.00066 0.00051 0.00085 0.00017 0.00002 0.00036 -0.00144 -0.00163 -0.00175 -0.00194 -0.00184 -0.00202 -0.00024 -0.00007 -0.00006 0.00011 0.00019 0.00036 0.00002 0.00018 0.00000 0.00004 -0.00017 -0.00013 0.00009 -0.00008 -0.00007 -0.00024 0.00010 0.00002 0.00007 -0.00001 -0.00015 -0.00007 0.00002 0.00010 -0.00006 -0.00004 -0.00012 -0.00011 0.00001 0.00016 0.00006 0.00022 0.00008 -0.00001 0.00006 -0.00002 0.00004 -0.00001 -0.00011 -0.00017 0.00003 -0.00002 0.00011 0.00007 -0.00009 -0.00005 -0.00004 0.00001 2.77888 2.65377 2.80268 2.80781 1.94868 2.97557 2.91084 2.09135 2.91029 2.91213 2.11137 2.87102 2.09463 2.09354 2.08517 2.09525 2.08473 2.09448 2.10080 2.68183 2.68540 2.08475 2.08923 2.08749 2.67145 2.07355 2.66892 2.07494 2.67211 2.07143 2.67366 2.07143 2.67915 2.67912 2.07076 2.67371 2.06729 2.66153 2.06837 2.66792 2.07124 2.67837 2.07081 2.06921 2.05789 2.07836 1.92883 1.94181 1.98133 1.89306 1.87778 1.94475 1.87510 1.88858 1.85308 1.95157 1.97435 1.92918 1.86582 1.88804 1.97816 1.88827 1.88510 1.92791 1.91131 1.86948 1.92263 1.93390 1.93572 1.88696 1.90181 1.88152 1.86963 1.93127 1.91148 1.92026 1.93081 1.90046 2.12092 2.09896 2.06300 1.90681 1.92304 1.95532 1.90216 1.88291 1.89253 2.11210 2.08115 2.08993 2.11229 2.08311 2.08774 2.09721 2.09201 2.09397 2.09698 2.09271 2.09348 2.17058 2.01319 2.09941 2.08479 2.09937 2.09902 2.08107 2.11493 2.08718 2.08994 2.07137 2.12187 2.11007 2.07894 2.09417 2.10413 2.08375 2.09531 2.08174 2.10078 2.10066 3.11722 1.02398 -1.07121 0.00557 -3.13795 1.03260 -3.07891 -1.03975 -1.24716 0.92451 2.96367 3.03578 0.93038 -1.20644 -0.97345 -3.07885 1.06751 -2.97029 1.16864 -0.84944 1.16943 -0.97482 -2.99290 -0.89641 -3.04066 1.22445 1.00421 -1.08303 3.11120 -3.08572 1.11023 -0.97873 -1.02799 -3.11523 1.07900 2.96551 -1.21740 0.88316 -1.19786 0.90241 3.00297 0.85316 2.95343 -1.22919 2.96268 0.87344 -1.23508 0.90220 -1.18704 2.98763 -1.13512 3.05883 0.95031 -1.83574 1.27887 0.28646 -2.88212 2.34135 -0.82723 3.11455 -0.03113 -0.00059 3.13691 -3.11283 0.04000 0.00266 -3.12769 -0.00208 3.13652 -3.13957 -0.00096 -0.00205 -3.13757 3.12827 -0.00725 0.00270 3.13929 -3.13590 0.00069 -0.00066 -3.13725 3.13486 -0.00174 3.14019 -0.00407 0.00062 3.13955 -3.14029 0.00135 -0.00055 3.14109 -0.00035 3.14059 -3.13932 0.00161 0.00020 -3.14105 -3.14144 0.00049 0.00001 3.14115 -3.14092 0.00023 0.00007 -3.14108 3.14132 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000030 0.007718 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.272349e-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 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 7 14 3 4 25 5 6 21 7 9 22 8 23 24 26 27 28 29 30 10 11 31 32 33 12 34 13 35 15 36 15 37 16 17 38 18 39 19 40 20 41 20 42 43 1.4708 1.4043 1.4828 1.4856 1.0312 1.5749 1.5404 1.1067 1.5401 1.541 1.1174 1.5195 1.1084 1.1079 1.1035 1.1088 1.1032 1.1084 1.1117 1.4192 1.421 1.1033 1.1056 1.1047 1.4137 1.0973 1.4124 1.098 1.4141 1.0962 1.4149 1.0962 1.4177 1.4178 1.0958 1.415 1.094 1.4085 1.0946 1.4118 1.0961 1.4174 1.0958 1.095 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A71 A72 A73 A74 A75 A76 7 3 3 4 2 2 2 5 5 6 2 2 2 7 7 9 3 3 3 8 8 23 3 3 3 26 26 27 1 1 1 4 4 29 5 5 10 4 4 4 31 31 32 8 8 12 8 8 13 10 10 15 11 11 15 1 1 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 4 25 25 5 6 21 6 21 21 7 9 22 9 22 22 8 23 24 23 24 24 26 27 28 27 28 28 4 29 30 29 30 30 10 11 11 31 32 33 32 33 33 12 34 34 13 35 35 15 36 36 15 37 37 16 17 17 13 38 38 18 39 39 19 40 40 20 41 41 20 42 42 19 43 43 117.8833 119.1227 110.515 111.2758 113.5276 108.4785 107.6005 111.4148 107.4111 108.2122 106.1727 111.8418 113.1292 110.5259 106.8898 108.1654 113.3542 108.1895 107.9884 110.4725 109.5006 107.1163 110.1706 110.8122 110.9151 108.1005 108.9423 107.8132 107.0955 110.6455 109.5102 110.0565 110.6349 108.8908 121.5254 120.2525 118.2049 109.255 110.1929 112.0382 108.9718 107.8692 108.4401 121.0122 119.2448 119.7426 121.0238 119.3591 119.6141 120.1601 119.8675 119.9721 120.147 119.9088 119.9432 124.3566 115.3568 120.2865 119.4517 120.2847 120.263 119.2401 121.1944 119.5653 119.7475 118.6857 121.5668 120.8946 119.1151 119.9903 120.5563 119.3931 120.0506 119.275 120.3687 120.3563 -DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 14 14 14 7 7 4 4 4 25 25 25 3 3 3 25 25 25 2 2 2 6 6 6 21 21 21 2 2 2 5 5 5 21 21 21 2 2 2 9 9 9 22 22 22 2 2 2 7 7 7 22 22 22 3 3 23 23 24 24 5 5 11 11 5 5 10 10 8 8 34 34 8 8 35 35 10 10 36 36 11 11 37 37 1 1 17 17 1 1 16 16 14 14 39 39 14 14 40 40 16 16 41 41 17 17 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 14 14 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 29 30 16 17 5 6 21 5 6 21 7 9 22 7 9 22 8 23 24 8 23 24 8 23 24 26 27 28 26 27 28 26 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 10 11 10 11 10 11 12 34 12 34 13 35 13 35 15 36 15 36 15 37 15 37 13 38 13 38 12 38 12 38 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 178.6732 58.7192 -61.318 0.303 -179.8111 59.1889 -176.3834 -59.5292 -71.5004 52.9273 169.7814 173.9039 53.2698 -69.1714 -55.7465 -176.3806 61.1781 -170.1053 67.0144 -48.6057 67.0696 -55.8107 -171.4308 -51.2783 -174.1586 70.2213 57.5855 -61.9998 178.2897 -176.7409 63.6737 -56.0368 -58.8749 -178.4603 61.8293 169.9142 -69.7556 50.6273 -68.6048 51.7254 172.1083 48.8844 169.2146 -70.4025 169.72 50.0244 -70.8045 51.6544 -68.0412 171.1298 -65.0474 175.257 54.4281 -105.0972 73.367 16.5134 -165.0224 134.2548 -47.281 178.4644 -1.7795 -0.0303 179.7258 -178.3633 2.2715 0.1513 -179.2139 -0.1194 179.7075 -179.8743 -0.0474 -0.1229 -179.7652 179.2407 -0.4016 0.1488 179.8671 -179.6779 0.0404 -0.0292 -179.7476 179.6129 -0.1054 179.923 -0.2305 0.0424 179.8889 -179.9259 0.0681 -0.035 179.959 -0.0243 179.9427 -179.8734 0.0936 0.0091 -179.9684 -179.9847 0.0377 -0.0012 179.9758 -179.9679 0.0091 0.0089 -179.9681 179.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 246.19869999999986 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7.483946 8.612322 4.031210 8.738260 4.933564 9.968475 8.894118 11.159601 10.208324 2.167461 11.273181 3.440562 1.094570 3.918250 2.189956 3.455041 7.415528 4.546887 7.722894 6.625806 6.375812 8.756306 8.762758 9.491435 4.516649 4.504900 4.068978 5.550675 5.656324 10.092384 8.107936 12.099745 10.500183 12.282938 4.350334 0.000000 4.658213 7.117273 8.593878 6.498873 9.413626 9.213943 4.960908 10.876267 7.146264 11.892103 11.389018 13.231895 12.779027 3.433686 13.644834 2.170889 3.919957 1.096060 3.437264 2.177526 8.909568 6.888992 9.396275 9.064767 6.914663 8.899920 9.109268 10.303651 4.711393 4.735916 6.827624 7.122779 8.226264 11.718180 10.793639 14.032894 13.266110 14.716524 2.488098 5.014241 0.000000 4.551959 8.227711 9.515039 6.962590 9.818350 10.675795 5.866274 11.144414 7.193600 12.338956 11.359553 13.576981 12.690499 3.434876 13.743769 3.927398 2.167855 3.436562 1.095829 2.183017 9.658441 6.855635 9.962787 9.031305 8.294046 10.689627 10.738219 11.637138 6.111447 6.110331 6.348864 7.615953 8.030429 12.378023 10.576144 14.491865 12.984779 14.766071 5.021327 2.519380 4.346725 0.000000 5.328461 8.607338 10.042775 7.635752 10.624653 10.930101 6.220256 12.057189 8.078554 13.171643 12.432749 14.486259 13.815017 3.927537 14.788682 3.450780 3.446017 2.180709 2.185618 1.095011 10.278161 7.780774 10.665389 10.044262 8.513566 10.753968 10.886975 11.983865 6.191229 6.203776 7.449228 8.252313 9.083123 13.082252 11.724499 15.346732 14.203803 15.848548 4.345532 4.363188 2.513302 2.519572 0.000000 1.1658539 0.0946871 0.0910485 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= 230 231 232 232 232 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11209 LenP2D= 35096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.76D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 229 230 230 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.138165421860 -828.273962535212 -0.135797113353 -828.505941899056 -0.231979363844 -828.507739944771 -0.001798045715 -828.520309039758 -0.012569094987 -828.520829227872 -0.000520188114 -828.520842494669 -0.000013266796 -828.520845834612 -0.000003339944 -828.520857586253 -0.000011751641 -828.520857950888 -0.000000364635 -828.520857973691 -0.000000022802 -828.520858218703 -0.000000245012 -828.520858226745 -0.000000008042 -828.520858226988 -0.000000000243 -828.520858227029 -0.000000000041 -828.520858227061 -0.000000000032 -828.520858227 16 8.255417497312e+02 -4.795434474428e+03 1.706890212128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14859201e-01 3.38567957e-01 9.35783577e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013332355 -0.031235779 0.002595835 0.015695186 -0.002585447 -0.007326824 -0.015178403 0.014372428 0.001355259 0.019683462 -0.008898135 -0.003164279 -0.020496682 -0.010974666 0.003927118 -0.004722194 0.002895239 -0.003253046 -0.013013449 0.018834704 -0.009709464 0.031149943 0.014389610 0.007128082 0.007141211 -0.008148667 -0.001770564 -0.015978092 0.007848849 0.004738918 -0.004079671 -0.013845156 -0.008292188 -0.009570078 0.008380646 0.003884283 -0.002298892 -0.011383713 -0.006462284 -0.000636039 0.006840191 0.001695440 -0.013177857 -0.004530550 -0.002095446 0.010931948 0.019709604 0.002283741 -0.000940806 -0.018975280 -0.001064324 0.004850277 0.005859845 0.000376771 0.002816705 -0.007109320 -0.000480166 0.016246892 0.002563006 -0.003009114 0.004434491 -0.006165364 -0.002449647 -0.006447755 -0.008684010 0.009331269 0.002290747 0.007674264 0.002502854 0.010353350 -0.002922530 -0.002675407 -0.000883271 0.010321974 0.006614354 0.005603260 0.001121125 -0.002893402 -0.001184659 0.004552682 0.006517581 -0.006224071 -0.001623367 0.000988612 0.004304625 0.003669719 -0.003735073 -0.002278430 0.009047570 0.005680875 0.005127274 -0.002757125 0.003749749 -0.000655922 0.005623559 -0.004017528 -0.006366919 -0.001091593 -0.000622609 0.003408423 0.005195869 0.002811587 0.006823457 -0.002975540 -0.000581762 -0.005590215 0.003659345 0.002038502 -0.001692814 -0.006215500 -0.002720367 -0.006370665 -0.002203687 -0.000741011 -0.005945366 0.002760972 0.001059107 -0.005481488 -0.003677261 0.000192752 0.002631416 0.005919422 0.000571963 0.002634281 -0.005638090 -0.001619697 0.006419145 0.000400154 -0.001360448 0.031235779 0.008334557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.548352145407 -828.548437842135 -0.000085696728 -828.548436900003 0.000000942132 -828.548548101922 -0.000111201919 -828.548548389299 -0.000000287377 -828.548548452193 -0.000000062894 -828.548548646066 -0.000000193873 -828.548548651196 -0.000000005130 -828.548548651651 -0.000000000456 -828.548548651717 -0.000000000066 -828.548548651738 -0.000000000021 -828.548548652 11 8.241351206493e+02 -4.720480432254e+03 1.670288348368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V -18.788700 -13.982886 -9.962221 -9.951740 -9.934449 -9.929996 -9.913016 -9.906760 -9.905532 -9.904814 -9.904629 -9.904256 -9.903191 -9.902148 -9.902000 -9.900497 -9.898921 -9.896075 -9.882527 -9.880773 -0.965658 -0.829992 -0.775149 -0.770673 -0.723383 -0.694810 -0.675709 -0.671405 -0.668077 -0.648150 -0.622256 -0.612650 -0.557142 -0.545501 -0.541212 -0.529369 -0.518842 -0.508016 -0.483823 -0.458135 -0.442816 -0.431751 -0.429759 -0.414553 -0.409460 -0.406048 -0.400897 -0.391675 -0.381618 -0.377501 -0.372490 -0.369858 -0.358545 -0.344102 -0.338984 -0.334561 -0.326335 -0.322754 -0.317462 -0.315790 -0.312596 -0.304654 -0.300216 -0.297404 -0.291615 -0.287939 -0.276090 -0.272402 -0.224857 -0.223925 -0.219088 -0.191571 -0.171250 -0.036805 -0.036195 -0.034236 -0.023665 0.049310 0.066799 0.076138 0.088454 0.093902 0.100944 0.102754 0.105349 0.108703 0.116630 0.122769 0.128785 0.132179 0.134974 0.137464 0.141539 0.141756 0.144534 0.154722 0.158796 0.161076 0.166800 0.171622 0.174855 0.178098 0.183724 0.185980 0.198504 0.205834 0.207000 0.213978 0.215445 0.219574 0.227411 0.232281 0.238448 0.247482 0.254934 0.259327 0.269945 0.273048 0.278670 0.280029 0.281650 0.290505 0.297681 0.302440 0.312063 0.323635 0.328914 0.330519 0.331299 0.338858 0.344609 0.346992 0.357617 0.362502 0.366706 0.367873 0.373209 0.377757 0.382555 0.384831 0.390985 0.395724 0.398166 0.406061 0.409017 0.410756 0.420913 0.421795 0.428781 0.432742 0.437629 0.442980 0.450013 0.456300 0.466265 0.474073 0.480476 0.485114 0.499616 0.501823 0.504880 0.522080 0.538526 0.569727 0.584611 0.601215 0.604104 0.615341 0.616299 0.629250 0.633370 0.649451 0.657684 0.663581 0.680032 0.691068 0.713317 0.720391 0.742613 0.762785 0.806498 0.839730 0.855572 0.862465 0.874982 0.899716 0.909061 0.912284 0.919798 0.935831 0.939618 0.963969 0.972464 0.986920 0.991895 1.016784 1.021947 1.023716 1.043657 1.049531 1.067048 1.079422 1.088617 1.101581 1.115426 1.134617 1.138581 1.142822 1.166478 1.176186 1.191281 1.210972 1.234717 1.259548 1.277366 1.291698 1.296203 1.301749 1.346507 1.360760 1.374629 1.407973 1.489869 1.494908 1.606266 1.807739 22.283161 22.322044 22.490448 22.531669 22.535503 22.555844 22.555933 22.570658 22.628644 22.637869 22.638900 22.654864 22.660886 22.675473 22.681105 22.707131 22.772415 22.781115 31.536432 41.569168 29.116037 22.048342 15.957178 15.957778 15.959369 15.960288 15.955779 15.956061 15.956332 15.955960 15.955941 15.955027 15.956327 15.954692 15.955146 15.954764 15.956273 15.956020 15.956137 15.956184 2.522802 1.700350 1.480100 1.538843 1.468188 1.596911 1.596469 1.601196 1.675609 1.560101 1.538566 1.463658 1.464822 1.445854 1.528254 1.551581 1.440230 1.326779 1.263600 0.997264 1.158210 1.250967 1.210386 1.335557 1.277490 1.343354 1.309607 1.232918 1.200892 1.227912 1.195991 1.190781 1.265423 1.192741 1.171196 1.162208 1.359429 1.011253 1.327243 1.408066 1.199053 1.334936 1.303716 1.305923 1.416144 1.277930 1.940497 1.480298 1.131963 1.132310 1.211428 1.666928 1.694000 1.367573 1.370517 1.425380 1.581233 1.944376 1.249931 1.198205 1.350720 1.241676 1.339174 1.191734 1.705105 1.331853 1.257765 1.102859 1.110660 1.206907 1.152970 1.132816 1.205460 1.132029 1.185539 1.326030 1.333945 1.281056 1.360424 1.319085 1.306935 1.194900 1.755913 1.532393 1.538540 1.382866 1.228070 1.228683 1.391294 1.041172 1.177167 1.355889 1.287093 1.263503 1.329806 1.250641 1.273928 1.431864 1.312067 1.363640 1.367284 1.385500 1.554259 1.475380 1.418603 1.529063 1.559743 1.544904 1.484305 1.381883 1.620087 1.721519 1.663974 1.801615 2.022261 1.756174 1.645326 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105.841862 8.241351206493D+02 PT3192.400S Thu Jun 8 06:29:28 2017 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 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.258266 -0.260695 -0.076259 -0.063491 -0.611182 -0.762370 -0.379034 0.514347 -0.756681 -0.409619 -0.437085 -0.252834 -0.235295 0.382069 -0.247155 -0.356369 -0.394486 -0.239181 -0.200746 -0.256459 0.251906 0.207998 0.206871 0.229843 0.227757 0.244520 0.192495 0.241490 0.224279 0.196507 0.251548 0.230387 0.220405 0.243203 0.238565 0.229510 0.228902 0.232155 0.255822 0.251893 0.229922 0.232921 0.231892 0.00000 -9.93000 -9.91302 -9.90676 -9.90553 -9.90481 -9.90463 -9.90426 -9.90319 -9.90215 -9.90200 -9.90050 -9.89892 -9.89607 -9.88253 -9.88077 -0.96566 -0.82999 -0.77515 -0.77067 -0.72338 -0.69481 -0.67571 -0.67141 -0.66808 -0.64815 -0.62226 -0.61265 -0.55714 -0.54550 -0.54121 -0.52937 -0.51884 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4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13231 0.85937 0.94207 0.90979 0.98828 1.14529 1.30072 0.20188 0.34269 0.45665 1.15935 0.83097 0.82821 0.79026 0.92376 0.97920 1.14227 0.12994 0.19529 0.33698 1.17441 0.81413 0.73415 0.55195 0.77668 0.89214 0.90082 0.00466 0.05136 0.17464 1.17437 0.81410 0.73145 0.56251 0.83166 0.83358 0.91951 0.01385 0.02344 0.16416 1.17427 0.81409 0.72064 0.70120 0.87249 0.91237 0.88860 0.11887 0.21626 0.17031 1.17424 0.81428 0.72358 0.70432 0.92394 0.86874 0.91840 0.22926 0.15240 0.22039 1.17443 0.81403 0.74518 0.65008 0.82790 0.79504 0.95560 0.08183 0.10652 0.19347 1.17442 0.81398 0.75707 0.39471 0.90475 0.83786 0.83012 -0.16839 -0.03213 -0.03023 1.17423 0.81428 0.72521 0.69013 0.92593 0.90846 0.87942 0.22970 0.21018 0.16158 1.17440 0.81405 0.75212 0.55075 0.91519 0.85078 0.84404 0.05751 0.23307 0.23526 1.17439 0.81403 0.75068 0.55381 0.92667 0.84833 0.83768 0.13191 0.16825 0.18994 1.17442 0.81415 0.75573 0.51909 0.92697 0.84140 0.83359 0.08588 0.13179 0.14521 1.17442 0.81414 0.75553 0.52296 0.91421 0.84970 0.83866 -0.02530 0.19320 0.19498 1.17447 0.81405 0.77868 0.28814 0.76256 0.95169 0.81430 -0.05465 -0.08772 0.18183 1.17442 0.81418 0.75443 0.53267 0.93301 0.83950 0.83106 0.12482 0.11519 0.12485 1.17432 0.81418 0.74775 0.52068 0.92290 0.90697 0.80756 0.02555 0.14620 0.27983 1.17435 0.81413 0.74973 0.54682 0.91782 0.91769 0.79137 0.05608 0.17253 0.24500 1.17442 0.81412 0.75456 0.53485 0.91120 0.92830 0.76008 0.01224 0.10012 0.23562 1.17443 0.81417 0.75740 0.51283 0.91698 0.92326 0.75949 0.01634 0.08061 0.24235 1.17439 0.81421 0.75238 0.52691 0.93391 0.89693 0.78094 0.15082 -0.01400 0.24116 0.52017 0.24316 0.51413 0.28190 0.51308 0.29147 0.51382 0.26066 0.50712 0.26038 0.50939 0.25337 0.51006 0.29923 0.50976 0.25239 0.51200 0.26671 0.51475 0.28863 0.50741 0.24297 0.50798 0.27130 0.51325 0.27334 0.51652 0.25285 0.51641 0.25875 0.51628 0.26040 0.51633 0.26037 0.51598 0.25666 0.51688 0.23221 0.51215 0.23949 0.51624 0.26111 0.51606 0.25762 0.51580 0.25702 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 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.279056 -0.316237 -0.074945 -0.068626 -0.589121 -0.729551 -0.344085 0.517827 -0.719124 -0.427189 -0.395691 -0.228229 -0.232510 0.376641 -0.244116 -0.345938 -0.385498 -0.225505 -0.197857 -0.257641 0.236670 0.203972 0.195450 0.225519 0.232504 0.237235 0.190707 0.237848 0.221294 0.196620 0.249623 0.220725 0.213411 0.230634 0.224846 0.223317 0.223303 0.227358 0.250909 0.248367 0.222650 0.226316 0.227175 0.00000 -2.15528341e-01 4.09643189e-01 1.39974739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5478 1.0412 0.3558 1.2291 -114.5100 -115.4495 -123.6918 1.6429 0.1260 4.7831 3.3738 2.4342 -5.8080 1.6429 0.1260 4.7831 13.8842 -15.8761 11.6554 25.8643 -2.1430 8.9188 -16.9945 -1.4419 6.1445 -34.0984 -12833.9714 -1035.0389 -472.6965 22.3403 32.3722 -16.5811 1.6725 -22.6734 0.4343 -2401.3293 -2605.5440 -246.6826 61.1675 31.9818 -13.0799 0 -828.5485487 4.44E-9 4.799E-5 2.5083308,1.8097748,-4.3181056,1.2214345,0.0936839,3.5560975 C01 [X(C18H23N1O1)] -0.2155283 0.4096432 0.1399747 @ -0.000073879 0.000058380 0.000010812 0.000048507 0.000206468 -0.000021168 -0.000245607 -0.000103355 0.000033495 0.000085870 -0.000107102 0.000070911 -0.000040271 -0.000024552 -0.000040446 0.000038405 0.000031586 -0.000082975 0.000016308 -0.000086724 0.000039344 0.000126980 0.000056766 0.000021840 -0.000007858 -0.000034048 -0.000055519 -0.000051366 -0.000046531 -0.000031952 -0.000124935 -0.000008107 -0.000047652 0.000053667 -0.000013734 -0.000022505 0.000062009 0.000029420 0.000042458 0.000094271 0.000019055 -0.000009468 0.000010992 0.000022662 0.000011437 0.000108656 0.000069913 -0.000013327 0.000032108 -0.000026708 0.000021644 -0.000060018 -0.000071851 0.000019079 -0.000010899 0.000064510 -0.000020177 -0.000035191 -0.000028531 0.000004972 0.000016134 0.000006571 -0.000024729 -0.000001351 0.000035988 -0.000040075 -0.000014608 0.000005591 -0.000016227 -0.000003805 0.000019359 0.000013174 0.000018946 -0.000025184 0.000009047 0.000007349 -0.000040062 0.000028889 -0.000010262 -0.000019015 0.000006253 0.000012760 -0.000016090 0.000030725 -0.000031334 -0.000021813 0.000013854 -0.000012526 -0.000010089 -0.000015299 -0.000015323 0.000023956 0.000022186 -0.000012949 0.000004489 0.000018238 -0.000000661 0.000028243 -0.000002736 0.000008760 0.000007053 0.000001811 0.000007558 -0.000001926 0.000015535 0.000018384 0.000001018 -0.000003269 0.000015191 0.000013152 0.000006124 0.000017795 0.000009948 0.000001600 -0.000009000 -0.000050496 0.000007099 -0.000009694 0.000025820 -0.000010338 0.000000565 -0.000009445 0.000000034 -0.000006609 0.000002228 0.000005092 -0.000023068 0.000003188 0.000002210 246.19869999999986 AuxInfo=1/0/N:6,9,15,20,12,13,18,19,10,11,16,17,5,7,3,4,8,14,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:43ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s4;s8;s8;s10;s11;s1;s12s13;s14;s14;s16;s17;s18s19;s3;s4;s5;s5;s2;s6;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000071901 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:6,9,15,20,12,13,18,19,10,11,16,17,5,7,3,4,8,14,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:43ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s4;s8;s8;s10;s11;s1;s12s13;s14;s14;s16;s17;s18s19;s3;s4;s5;s5;s2;s6;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3753.inp" -scrdir="/scratch/" chk=000071901-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 000071901 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000276 0.000054 0.029706 0.006693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.251035e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.5084414555 246 572 246 73 73 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 43 43 43 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 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:6,9,15,20,12,13,18,19,10,11,16,17,5,7,3,4,8,14,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:43ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s4;s8;s8;s10;s11;s1;s12s13;s14;s14;s16;s17;s18s19;s3;s4;s5;s5;s2;s6;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695358 0.000000 4.966367 1.482812 0.000000 2.422140 1.485595 2.559279 0.000000 5.411735 2.558033 1.574911 3.143894 0.000000 6.148676 2.453477 1.540421 3.855036 2.573870 0.000000 1.470767 2.419383 3.824372 1.540090 4.553258 4.834472 0.000000 6.779796 3.898640 2.585815 4.491141 1.519481 3.154298 5.966972 0.000000 2.982094 2.507043 3.039647 1.541034 3.670369 4.422326 2.531994 4.658030 0.000000 7.974059 4.902365 3.576795 5.689619 2.564783 3.606374 7.088768 1.419211 6.015126 0.000000 7.108174 4.561867 3.280154 4.898982 2.550275 4.024380 6.431829 1.421047 4.604615 2.437188 0.000000 9.233941 6.180245 4.776961 6.934104 3.865141 4.708549 8.378859 2.465832 7.065728 1.413749 2.819520 0.000000 8.494506 5.911527 4.556887 6.298721 3.854675 5.034693 7.828157 2.466437 5.907086 2.820058 1.412443 2.443133 0.000000 1.404253 4.868443 6.233678 3.744118 6.752643 7.293885 2.463104 8.152735 4.263896 9.314118 8.506988 10.598073 9.893347 0.000000 9.468994 6.612776 5.183090 7.198411 4.374558 5.328774 8.707561 2.855420 7.025131 2.450941 2.450326 1.414075 1.414858 10.863183 0.000000 2.495761 5.210100 6.669493 4.407718 7.394978 7.488539 2.895074 8.841211 5.066320 9.922659 9.301698 11.242939 10.696154 1.417706 11.597974 0.000000 2.384778 6.069032 7.347428 4.795644 7.691757 8.520531 3.734758 9.033202 5.108190 10.231728 9.286425 11.478543 10.641587 1.417754 11.669164 2.459118 0.000000 3.761506 6.614505 8.079090 5.814265 8.795089 8.856741 4.309114 10.247774 6.405937 11.320101 10.702300 12.648038 12.095510 2.443735 13.007790 1.414983 2.823912 0.000000 3.687344 7.301714 8.638975 6.107854 9.039704 9.734606 4.906120 10.407806 6.435118 11.585082 10.684155 12.851272 12.042494 2.444451 13.065608 2.831581 1.408452 2.441213 0.000000 4.233754 7.545697 8.970544 6.546457 9.540522 9.893975 5.147265 10.966932 7.002566 12.091574 11.338120 13.399876 12.721295 2.832526 13.694116 2.459054 2.454115 1.411833 1.417425 0.000000 5.164740 2.101390 1.106668 2.804012 2.179014 2.159443 4.125201 2.740476 2.678208 3.897838 2.926977 4.881694 4.144083 6.453514 4.987098 6.958117 7.506642 8.361523 8.815638 9.203193 0.000000 2.533615 2.181655 2.964700 1.117376 2.962850 4.337219 2.149497 4.329491 2.167250 5.495982 4.804870 6.759770 6.208710 3.891382 7.067739 4.758948 4.735939 6.116040 6.094502 6.691869 3.343244 0.000000 5.647779 2.855438 2.190624 3.559452 1.108434 2.763209 4.763429 2.171544 4.431984 2.674217 3.453776 4.080736 4.629807 6.905959 4.884620 7.460404 7.869875 8.825703 9.167559 9.603649 3.083530 3.244135 0.000000 4.773619 2.712762 2.187554 2.724768 1.107870 3.507591 4.180247 2.158723 3.149279 3.352839 2.765030 4.547367 4.131594 6.149352 4.863705 6.965891 6.946122 8.345610 8.324719 8.955433 2.554741 2.263588 1.782929 0.000000 3.900443 1.031189 2.081780 2.093344 2.871935 2.608888 2.597986 4.292457 3.410706 5.083928 5.191222 6.438533 6.522287 4.935101 7.063086 5.126210 6.179943 6.487100 7.338848 7.480724 2.966144 2.512201 2.759439 3.128223 0.000000 6.232497 2.684296 2.182402 4.087497 3.533396 1.103499 4.836624 4.124430 4.537250 4.626704 4.795318 5.622872 5.760508 7.269561 6.128641 7.308253 8.562202 8.633856 9.706957 9.748761 2.488109 4.798372 3.793153 4.345912 2.901937 0.000000 6.298361 2.732088 2.194527 4.163710 2.858866 1.108763 4.971867 3.600208 5.043541 3.796190 4.719128 4.997874 5.730378 7.366637 5.852792 7.474142 8.615278 8.804143 9.780706 9.874653 3.091440 4.508168 2.595401 3.805184 2.445977 1.790900 0.000000 7.089008 3.423080 2.191651 4.719034 2.796419 1.103222 5.833534 2.801615 5.092981 2.976344 3.602737 3.867330 4.366932 8.289657 4.483636 8.549185 9.472357 9.927796 10.722995 10.937603 2.518569 5.109012 3.060299 3.834121 3.645981 1.795881 1.787414 0.000000 2.131013 2.745770 4.110384 2.184310 5.133192 4.952195 1.108382 6.459751 2.712855 7.592714 6.827992 8.831679 8.180278 2.760675 9.095689 2.842450 4.082857 4.194335 5.108684 5.164187 4.239544 3.074658 5.442501 4.884738 3.050233 4.707959 5.204424 5.959239 0.000000 2.119225 2.595556 4.051673 2.194184 4.712890 4.832076 1.111685 6.204750 3.500200 7.169109 6.885280 8.526141 8.286966 2.762976 9.024617 2.860957 4.078961 4.212943 5.110570 5.175226 4.602494 2.563413 4.666098 4.473001 2.314513 4.870568 4.720844 5.887370 1.806162 0.000000 2.574323 3.442717 4.102225 2.171011 4.563831 5.506102 2.697861 5.542808 1.103255 6.923230 5.395679 7.952445 6.660629 3.751767 7.844534 4.746265 4.357922 5.986087 5.681956 6.390920 3.762290 2.521103 5.274959 3.861187 4.231666 5.611205 6.073125 6.186563 2.909912 3.761280 0.000000 3.521217 2.695762 3.201728 2.184794 4.205736 4.335181 2.846475 5.093509 1.105591 6.403511 4.982170 7.395921 6.201348 4.624245 7.313912 5.190391 5.576135 6.495875 6.802349 7.209457 2.653042 3.091463 4.995200 3.925006 3.649194 4.189022 5.070425 5.008316 2.582015 3.808547 1.797940 0.000000 3.905650 2.883188 2.870617 2.207396 3.193082 4.326927 3.503552 3.903653 1.104670 5.310613 3.637660 6.245582 4.897993 5.241571 6.079591 6.121812 5.977405 7.463011 7.341716 8.003768 2.320501 2.493744 4.123062 2.621332 3.825894 4.610911 5.044214 4.785525 3.777462 4.368706 1.784766 1.793115 0.000000 8.038372 4.912674 3.745318 5.820690 2.770660 3.541149 7.093849 2.177086 6.405845 1.097262 3.432697 2.177576 3.917311 9.316684 3.442876 9.830630 10.282840 11.201748 11.593006 12.021909 4.331365 5.594718 2.431258 3.646204 4.868004 4.601171 3.402289 3.035319 7.643066 7.002583 7.326307 6.808561 5.846654 0.000000 6.431356 4.292954 3.230747 4.357452 2.748371 4.274857 5.876086 2.180595 3.791102 3.433840 1.098009 3.917461 2.175629 7.822525 3.442264 8.683892 8.536189 10.063728 9.932644 10.634756 2.644716 4.315203 3.798316 2.623917 5.069216 4.906175 5.062194 4.075109 6.230327 6.477651 4.490591 4.191422 2.743940 4.342116 0.000000 10.148764 7.015135 5.637377 7.854531 4.741334 5.364038 9.254943 3.454875 8.084447 2.178021 3.915669 1.096169 3.438158 11.491950 2.179439 12.088070 12.395840 13.484676 13.754095 14.267968 5.835342 7.662992 4.768363 5.477198 7.165208 6.265490 5.504339 4.473843 9.718349 9.314113 8.987229 8.402105 7.300845 2.503995 5.013597 0.000000 8.926874 6.591119 5.304200 6.837140 4.726655 5.868248 8.354015 3.455973 6.215202 3.916214 2.177294 3.437841 1.096176 10.314541 2.179839 11.171351 10.987958 12.551319 12.384421 13.117210 4.713444 6.783505 5.590186 4.856357 7.299506 6.485118 6.654937 5.229005 8.645708 8.922600 6.870059 6.458476 5.157039 5.013466 2.501618 4.346160 0.000000 10.524262 7.682217 6.240764 8.264111 5.470366 6.310360 9.777069 3.951244 8.018761 3.445183 3.444307 2.182509 2.182983 11.921346 1.095828 12.667793 12.705714 14.077330 14.105884 14.753613 5.989555 8.139794 5.961098 5.938933 8.142451 7.056800 6.838940 5.399242 10.139486 10.112361 8.814400 8.270890 7.044890 4.348924 4.347599 2.514322 2.514272 0.000000 2.785800 4.633401 6.108293 4.117250 6.982888 6.753005 2.588633 8.430922 4.902192 9.446293 8.968331 10.773172 10.354032 2.193947 11.188253 1.094013 3.457233 2.174088 3.925499 3.443794 6.448347 4.636644 7.014446 6.709289 4.477053 6.487297 6.704282 7.836114 2.340430 2.371720 4.816094 4.888790 5.967772 9.307328 8.425865 11.581638 10.881185 12.258822 0.000000 2.563192 6.174023 7.315088 4.779691 7.483945 8.612321 4.031210 8.738260 4.933564 9.968474 8.894118 11.159601 10.208324 2.167461 11.273181 3.440562 1.094570 3.918250 2.189955 3.455041 7.415529 4.546887 7.722893 6.625807 6.375812 8.756306 8.762757 9.491435 4.516648 4.504900 4.068977 5.550675 5.656324 10.092384 8.107936 12.099745 10.500182 12.282938 4.350334 0.000000 4.658213 7.117273 8.593879 6.498874 9.413626 9.213943 4.960907 10.876267 7.146265 11.892103 11.389019 13.231896 12.779027 3.433686 13.644835 2.170889 3.919958 1.096060 3.437265 2.177525 8.909569 6.888992 9.396275 9.064767 6.914663 8.899920 9.109269 10.303652 4.711393 4.735916 6.827624 7.122779 8.226265 11.718180 10.793639 14.032895 13.266110 14.716525 2.488098 5.014241 0.000000 4.551959 8.227711 9.515039 6.962590 9.818350 10.675795 5.866274 11.144414 7.193600 12.338955 11.359553 13.576981 12.690499 3.434876 13.743770 3.927398 2.167856 3.436563 1.095829 2.183018 9.658442 6.855635 9.962786 9.031305 8.294046 10.689627 10.738219 11.637138 6.111447 6.110331 6.348864 7.615953 8.030429 12.378022 10.576145 14.491865 12.984778 14.766071 5.021327 2.519380 4.346726 0.000000 5.328460 8.607337 10.042775 7.635751 10.624652 10.930101 6.220256 12.057189 8.078554 13.171642 12.432749 14.486258 13.815017 3.927537 14.788682 3.450779 3.446017 2.180708 2.185618 1.095011 10.278161 7.780773 10.665389 10.044262 8.513565 10.753968 10.886975 11.983865 6.191228 6.203776 7.449228 8.252313 9.083123 13.082251 11.724499 15.346732 14.203803 15.848548 4.345531 4.363188 2.513301 2.519573 0.000000 C18H23NO 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 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:6,9,15,20,12,13,18,19,10,11,16,17,5,7,3,4,8,14,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:43ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s4;s5;s4;s8;s8;s10;s11;s1;s12s13;s14;s14;s16;s17;s18s19;s3;s4;s5;s5;s2;s6;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1658540 0.0946871 0.0910485 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= 13861 NPrTT= 69867 LenC2= 11209 LenP2D= 35096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.76D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 230 230 230 230 230 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.194652980030 -828.316020704607 -0.121367724577 -828.528635892214 -0.212615187607 -828.528493726435 0.000142165779 -828.547737612958 -0.019243886522 -828.548387953912 -0.000650340955 -828.548408359876 -0.000020405963 -828.548417004270 -0.000008644394 -828.548550082001 -0.000133077731 -828.548550368186 -0.000000286184 -828.548550434822 -0.000000066636 -828.548550609346 -0.000000174525 -828.548550621593 -0.000000012247 -828.548550621891 -0.000000000298 -828.548550621934 -0.000000000043 -828.548550621946 -0.000000000011 -828.548550622 16 8.241350790678e+02 -4.720480426928e+03 1.670288355783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064916. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.65D+02 1.02D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.36D+02 2.10D+00. 129 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.11D-01 6.16D-02. 129 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.07D-05 6.81D-04. 72 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.39D-08 1.64D-05. 3 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.42D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 6.23D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 593 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.293 -4.469 182.649 2.406 -9.343 130.459 470.638 -11.569 353.624 4.299 -27.397 231.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3360.100S Thu Jun 8 06:44:09 2017 -18.78870 -13.98290 -9.96222 -9.95174 -9.93445 -9.93000 -9.91301 -9.90676 -9.90553 -9.90481 -9.90463 -9.90426 -9.90319 -9.90214 -9.90200 -9.90050 -9.89892 -9.89607 -9.88252 -9.88077 -0.96566 -0.83000 -0.77515 -0.77067 -0.72338 -0.69481 -0.67571 -0.67141 -0.66808 -0.64815 -0.62225 -0.61265 -0.55714 -0.54550 -0.54121 -0.52937 -0.51884 -0.50802 -0.48382 -0.45814 -0.44282 -0.43175 -0.42976 -0.41455 -0.40946 -0.40605 -0.40090 -0.39167 -0.38162 -0.37750 -0.37249 -0.36986 -0.35855 -0.34410 -0.33898 -0.33456 -0.32633 -0.32275 -0.31746 -0.31579 -0.31260 -0.30465 -0.30022 -0.29740 -0.29162 -0.28794 -0.27609 -0.27240 -0.22486 -0.22392 -0.21909 -0.19157 -0.17126 -0.03681 -0.03620 -0.03424 -0.02366 0.04931 0.06679 0.07614 0.08845 0.09390 0.10094 0.10275 0.10535 0.10870 0.11663 0.12277 0.12878 0.13218 0.13497 0.13746 0.14154 0.14175 0.14453 0.15472 0.15880 0.16108 0.16680 0.17163 0.17485 0.17810 0.18372 0.18598 0.19850 0.20584 0.20700 0.21398 0.21545 0.21958 0.22741 0.23228 0.23845 0.24748 0.25494 0.25933 0.26994 0.27305 0.27867 0.28002 0.28165 0.29051 0.29768 0.30245 0.31206 0.32363 0.32891 0.33051 0.33129 0.33887 0.34461 0.34699 0.35762 0.36250 0.36670 0.36787 0.37321 0.37775 0.38254 0.38483 0.39098 0.39572 0.39817 0.40608 0.40902 0.41076 0.42091 0.42179 0.42878 0.43274 0.43763 0.44298 0.45001 0.45630 0.46626 0.47407 0.48048 0.48511 0.49961 0.50182 0.50488 0.52207 0.53852 0.56973 0.58462 0.60121 0.60409 0.61535 0.61630 0.62925 0.63337 0.64945 0.65769 0.66360 0.68003 0.69107 0.71331 0.72039 0.74262 0.76279 0.80648 0.83973 0.85557 0.86246 0.87498 0.89972 0.90906 0.91228 0.91980 0.93583 0.93962 0.96397 0.97247 0.98692 0.99190 1.01678 1.02196 1.02372 1.04366 1.04952 1.06705 1.07942 1.08862 1.10158 1.11543 1.13461 1.13858 1.14282 1.16648 1.17619 1.19128 1.21097 1.23472 1.25954 1.27737 1.29170 1.29620 1.30175 1.34651 1.36076 1.37463 1.40797 1.48986 1.49491 1.60626 1.80773 22.28316 22.32205 22.49045 22.53167 22.53550 22.55584 22.55593 22.57066 22.62865 22.63787 22.63890 22.65486 22.66089 22.67547 22.68111 22.70713 22.77242 22.78112 31.53642 41.56917 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 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.279053 -0.316259 -0.075042 -0.068615 -0.589063 -0.729498 -0.344095 0.517902 -0.719099 -0.427261 -0.395710 -0.228246 -0.232527 0.376647 -0.244104 -0.345929 -0.385521 -0.225505 -0.197858 -0.257649 0.236686 0.203977 0.195448 0.225508 0.232527 0.237230 0.190690 0.237838 0.221300 0.196622 0.249617 0.220715 0.213405 0.230660 0.224848 0.223321 0.223313 0.227354 0.250915 0.248367 0.222652 0.226310 0.227180 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 20 O N C C C C C C C C C C C C C C C C C C -0.279053 -0.083732 0.161644 0.135362 -0.168107 -0.063739 0.073826 0.517902 -0.035361 -0.196602 -0.170861 -0.004925 -0.009213 0.376647 -0.016750 -0.095014 -0.137154 -0.002853 0.028452 -0.030469 0.00000 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