Gaussian 09 GINC-KIMIK2026 CBGUSER 000266896 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17924.inp" -scrdir="/scratch/" chk=000266896.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266896 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 5 29 6 30 4 5 7 13 6 8 14 9 15 10 16 11 17 18 12 19 20 10 21 22 23 24 12 25 26 27 28 1.4448 0.9729 1.4354 0.9748 1.5461 1.5437 1.5393 1.1185 1.5445 1.5389 1.1164 1.5387 1.1107 1.5392 1.1135 1.5341 1.109 1.1053 1.5342 1.1072 1.1069 1.528 1.1051 1.1093 1.1077 1.106 1.5359 1.1073 1.1058 1.1066 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 4 5 5 7 3 3 3 6 6 8 1 1 1 3 3 9 2 2 2 4 4 10 3 3 3 11 11 17 4 4 4 12 12 19 5 5 5 10 10 21 6 6 6 9 9 23 7 7 7 12 12 25 8 8 8 11 11 27 1 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 29 30 5 7 13 7 13 13 6 8 14 8 14 14 3 9 15 9 15 15 4 10 16 10 16 16 11 17 18 17 18 18 12 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 110.8057 111.4637 110.1515 110.1143 109.4616 110.9073 107.8544 108.2925 110.1691 109.7996 108.7994 110.8347 108.7521 108.4345 104.0548 109.0475 107.9627 112.119 111.9412 111.3428 110.6288 109.1208 101.7917 111.4424 111.9362 111.5009 110.8409 108.9613 110.4716 110.3903 110.0345 106.0283 110.8461 109.5944 110.1457 110.5893 109.9066 105.6329 111.0324 110.4002 109.1372 110.1797 110.3897 105.5583 110.8352 109.2363 110.2266 110.4641 110.5181 105.4205 111.5147 109.7073 109.8118 109.7231 109.9544 105.9783 111.3394 109.905 109.7837 109.7723 109.8939 106.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 1 1 1 3 3 3 15 15 15 2 2 2 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 11 11 11 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 9 15 4 10 16 6 8 14 6 8 14 6 8 14 1 9 15 1 9 15 1 9 15 11 17 18 11 17 18 11 17 18 2 10 16 2 10 16 2 10 16 12 19 20 12 19 20 12 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 6 23 24 6 23 24 6 23 24 8 27 28 8 27 28 8 27 28 -179.6851 -59.879 61.2313 -56.1873 66.7642 -175.2889 -56.1769 -178.5177 62.9546 -178.8069 58.8523 -59.6754 62.2511 -60.0896 -178.6174 173.5662 55.8623 -70.1009 -64.2714 178.0248 52.0616 54.1558 -63.5481 170.4887 -57.606 -179.2733 64.6293 -179.7902 58.5425 -57.5549 62.0483 -59.619 -175.7164 178.9582 57.3654 -68.2735 -59.3135 179.0937 53.4548 59.7979 -61.7949 172.5662 -58.0563 179.6011 63.7988 179.999 57.6565 -58.1459 60.6965 -61.646 -177.4484 -170.1571 67.3415 -48.2505 -55.4705 -177.9719 66.4361 70.818 -51.6834 -167.2754 -179.3224 58.7396 -56.6458 -56.8582 -178.7962 65.8185 69.0215 -52.9164 -168.3018 55.3492 -66.4217 177.4848 176.1743 54.4034 -61.6901 -67.1407 171.0885 54.995 55.8843 -65.9672 177.8064 177.6456 55.7942 -60.4322 -66.1107 172.0378 55.8114 55.1803 176.3971 -67.3271 177.8093 -60.9739 55.3019 -65.9931 55.2238 171.4996 -54.4144 67.514 -176.2727 67.3472 -170.7243 -54.511 -176.4678 -54.5394 61.6739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5680 LenP2D= 19836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.02D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00433 0.00478 0.00488 0.00546 0.00578 0.01139 0.01438 0.01505 0.02284 0.02402 0.03520 0.03643 0.03735 0.04049 0.04118 0.04281 0.04462 0.04689 0.04758 0.04772 0.04813 0.04861 0.04897 0.05361 0.05494 0.05557 0.05769 0.05998 0.06754 0.06944 0.07058 0.07975 0.08058 0.08074 0.08094 0.08122 0.08153 0.08179 0.08397 0.10140 0.10874 0.12041 0.13064 0.13356 0.14989 0.15352 0.15692 0.16388 0.17156 0.17930 0.19533 0.20254 0.22481 0.26374 0.27097 0.27218 0.27465 0.28077 0.28408 0.28697 0.28888 0.29521 0.30360 0.31802 0.32069 0.32362 0.32543 0.32754 0.32765 0.32802 0.32901 0.32918 0.32941 0.32975 0.33033 0.33073 0.33081 0.33117 0.33477 0.37979 0.39816 0.52574 0.53265 RFO step: Lambda=-9.00842350D-08. 1 2 0.00041287 0.00000026 0.00000031 0.00000014 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 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 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 2.79301 1.87210 2.79779 1.87508 2.94595 2.91118 2.92651 2.10276 2.92529 2.92583 2.11068 2.91492 2.10938 2.91446 2.09118 2.92074 2.08688 2.10054 2.92069 2.08952 2.09918 2.92226 2.09628 2.09437 2.08845 2.10153 2.92432 2.09732 2.09265 2.09818 2.09268 1.89849 1.88307 1.93977 1.93177 1.88550 1.95488 1.86208 1.88638 1.94655 1.92354 1.87819 1.95472 1.87367 1.88374 1.86098 1.93917 1.91153 1.95013 1.90085 1.90047 1.95072 1.93183 1.79687 1.95136 1.90978 1.91708 1.94889 1.90267 1.89989 1.93698 1.90736 1.86585 1.94906 1.91013 1.89698 1.93844 1.90636 1.86031 1.93717 1.92409 1.88991 1.91972 1.92147 1.87008 1.93846 1.90950 1.89802 1.93467 1.91269 1.86886 1.94273 1.90542 1.92026 1.90431 1.92607 1.86317 1.94023 1.90711 1.92025 1.90546 1.92620 1.86283 -3.09125 -0.96244 1.13779 -1.11459 1.07285 3.12064 -0.93318 -3.11573 1.11746 -3.11706 0.98357 -1.06642 1.10402 -1.07853 -3.12852 3.08072 0.95885 -1.14129 -1.03160 3.12971 1.02957 1.02923 -1.09264 3.09040 -0.97842 -3.12488 1.12889 3.12946 0.98300 -1.04642 1.08314 -1.06332 -3.09274 3.11708 0.94047 -1.18737 -1.00103 3.10554 0.97770 1.06371 -1.11290 3.04245 -0.98786 -3.14153 1.11638 3.11744 0.96378 -1.06150 1.05869 -1.09497 -3.12026 -3.06026 1.09141 -0.94928 -0.98419 -3.11571 1.12679 1.11617 -1.01534 -3.05604 3.13343 0.99214 -1.04360 -0.96267 -3.10396 1.14348 1.16096 -0.98033 -3.01607 0.96074 -1.14252 3.10143 3.08753 0.98427 -1.05496 -1.14221 3.03772 0.99848 0.97346 -1.13076 3.11262 3.11100 1.00678 -1.03302 -1.12529 3.05368 1.01387 0.97849 3.10517 -1.11898 3.11254 -1.04396 1.01508 -1.11378 1.01290 3.07194 -0.95019 1.15501 -3.08592 1.15372 -3.02427 -0.98201 -3.08754 -0.98235 1.05992 0.00000 0.00004 -0.00016 0.00003 -0.00005 0.00003 0.00002 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00026 0.00003 -0.00023 -0.00006 0.00000 -0.00001 0.00014 -0.00003 -0.00012 -0.00009 0.00011 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00109 0.00105 0.00119 -0.00192 -0.00202 -0.00180 -0.00038 -0.00022 -0.00035 -0.00037 -0.00021 -0.00034 -0.00042 -0.00027 -0.00040 -0.00019 -0.00015 -0.00019 -0.00014 -0.00009 -0.00014 -0.00020 -0.00016 -0.00021 0.00019 0.00013 0.00016 0.00014 0.00008 0.00011 0.00026 0.00020 0.00023 0.00036 0.00029 0.00060 0.00033 0.00026 0.00056 0.00029 0.00022 0.00053 0.00009 0.00008 0.00012 0.00017 0.00017 0.00021 0.00024 0.00023 0.00027 0.00043 0.00031 0.00045 0.00049 0.00037 0.00051 0.00038 0.00026 0.00039 0.00000 0.00004 0.00014 0.00008 0.00012 0.00022 -0.00040 -0.00036 -0.00026 -0.00016 -0.00014 -0.00016 -0.00012 -0.00010 -0.00013 -0.00005 -0.00003 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00033 -0.00034 -0.00034 -0.00016 -0.00017 -0.00017 -0.00021 -0.00022 -0.00022 0.00010 0.00007 0.00011 0.00007 0.00004 0.00008 0.00007 0.00005 0.00008 2.79295 1.87216 2.79719 1.87511 2.94570 2.91133 2.92663 2.10277 2.92548 2.92590 2.11068 2.91498 2.10937 2.91463 2.09122 2.92078 2.08685 2.10056 2.92067 2.08952 2.09920 2.92198 2.09633 2.09439 2.08848 2.10159 2.92431 2.09733 2.09265 2.09819 2.09269 1.89840 1.88325 1.93981 1.93182 1.88552 1.95481 1.86201 1.88639 1.94652 1.92361 1.87827 1.95458 1.87367 1.88378 1.86109 1.93910 1.91153 1.95008 1.90071 1.90061 1.95083 1.93194 1.79714 1.95116 1.90950 1.91710 1.94899 1.90263 1.89976 1.93700 1.90735 1.86591 1.94913 1.91013 1.89689 1.93841 1.90639 1.86032 1.93743 1.92411 1.88968 1.91967 1.92148 1.87006 1.93860 1.90947 1.89790 1.93459 1.91279 1.86884 1.94272 1.90540 1.92029 1.90430 1.92605 1.86319 1.94024 1.90708 1.92023 1.90547 1.92622 1.86284 -3.09016 -0.96138 1.13898 -1.11651 1.07083 3.11884 -0.93356 -3.11596 1.11711 -3.11743 0.98336 -1.06676 1.10360 -1.07880 -3.12892 3.08053 0.95870 -1.14149 -1.03174 3.12962 1.02943 1.02903 -1.09280 3.09019 -0.97822 -3.12475 1.12905 3.12960 0.98307 -1.04631 1.08340 -1.06312 -3.09251 3.11744 0.94076 -1.18677 -1.00071 3.10580 0.97827 1.06400 -1.11268 3.04297 -0.98777 -3.14144 1.11649 3.11762 0.96395 -1.06130 1.05893 -1.09474 -3.11999 -3.05983 1.09172 -0.94883 -0.98370 -3.11534 1.12729 1.11655 -1.01509 -3.05564 3.13343 0.99218 -1.04346 -0.96259 -3.10385 1.14370 1.16056 -0.98069 -3.01633 0.96057 -1.14266 3.10127 3.08740 0.98417 -1.05509 -1.14227 3.03768 0.99843 0.97340 -1.13082 3.11258 3.11096 1.00674 -1.03304 -1.12531 3.05366 1.01387 0.97816 3.10484 -1.11931 3.11238 -1.04413 1.01491 -1.11399 1.01269 3.07172 -0.95009 1.15508 -3.08581 1.15378 -3.02423 -0.98193 -3.08747 -0.98230 1.06000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000015 0.003193 0.000413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.239139e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 5 29 6 30 4 5 7 13 6 8 14 9 15 10 16 11 17 18 12 19 20 10 21 22 23 24 12 25 26 27 28 1.478 0.9907 1.4805 0.9923 1.5589 1.5405 1.5486 1.1127 1.548 1.5483 1.1169 1.5425 1.1162 1.5423 1.1066 1.5456 1.1043 1.1116 1.5456 1.1057 1.1108 1.5464 1.1093 1.1083 1.1052 1.1121 1.5475 1.1099 1.1074 1.1103 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 5 6 4 4 4 5 5 7 3 3 3 6 6 8 1 1 1 3 3 9 2 2 2 4 4 10 3 3 3 11 11 17 4 4 4 12 12 19 5 5 5 10 10 21 6 6 6 9 9 23 7 7 7 12 12 25 8 8 8 11 11 27 1 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 29 30 5 7 13 7 13 13 6 8 14 8 14 14 3 9 15 9 15 15 4 10 16 10 16 16 11 17 18 17 18 18 12 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 108.7755 107.8919 111.1404 110.6822 108.031 112.0061 106.6896 108.0818 111.5292 110.2105 107.6125 111.9974 107.3534 107.9305 106.6263 111.1061 109.5224 111.734 108.911 108.8892 111.7679 110.6859 102.9528 111.8048 109.4222 109.8405 111.6631 109.0149 108.8559 110.981 109.2835 106.9055 111.673 109.4424 108.6889 111.0642 109.2262 106.5877 110.9916 110.2422 108.284 109.9921 110.0923 107.1475 111.0655 109.4061 108.7483 110.8486 109.5889 107.0776 111.31 109.1723 110.0229 109.1089 110.3555 106.752 111.1673 109.2694 110.0224 109.1746 110.3633 106.732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 30 30 30 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 1 1 1 3 3 3 15 15 15 2 2 2 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 25 25 25 26 26 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 11 11 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 9 15 4 10 16 6 8 14 6 8 14 6 8 14 1 9 15 1 9 15 1 9 15 11 17 18 11 17 18 11 17 18 2 10 16 2 10 16 2 10 16 12 19 20 12 19 20 12 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 6 23 24 6 23 24 6 23 24 8 27 28 8 27 28 8 27 -177.1156 -55.1435 65.1906 -63.8615 61.47 178.7997 -53.4674 -178.5184 64.0258 -178.5945 56.3544 -61.1014 63.2559 -61.7952 -179.251 176.5122 54.9378 -65.3914 -59.1063 179.3193 58.9901 58.9706 -62.6038 177.067 -56.0593 -179.0422 64.6807 179.3046 56.3217 -59.9554 62.0593 -60.9236 -177.2007 178.5955 53.8848 -68.0312 -57.355 177.9342 56.0183 60.9461 -63.7646 174.3194 -56.6003 -179.9962 63.9637 178.6164 55.2205 -60.8196 60.6585 -62.7374 -178.7775 -175.3401 62.5333 -54.3897 -56.3902 -178.5169 64.5602 63.9517 -58.175 -175.0979 179.5322 56.8452 -59.794 -55.157 -177.844 65.5167 66.5182 -56.1688 -172.808 55.0461 -65.4616 177.6989 176.9023 56.3946 -60.4449 -65.444 174.0483 57.2088 55.7751 -64.7878 178.3402 178.2471 57.6842 -59.1878 -64.4744 174.9627 58.0908 56.0636 177.9132 -64.1126 178.3357 -59.8147 58.1595 -63.8147 58.035 176.0091 -54.4419 66.1769 -176.81 66.1031 -173.2781 -56.265 -176.9031 -56.2843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.591894 0.000000 2.356635 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1.110311 4.049513 2.605121 4.548309 4.779045 3.852893 2.673049 2.517980 3.094691 6.530443 6.052343 6.260494 5.226843 3.092229 2.499368 0.000000 6.212565 5.052940 3.993376 3.518272 5.480175 4.748468 3.515535 2.187948 6.328358 6.052336 2.194006 1.107398 4.166914 3.799620 5.706731 4.887834 4.364155 3.849993 2.537661 2.505092 7.363194 6.469513 6.907203 6.273353 2.498131 2.544590 1.779632 0.000000 0.990674 6.252091 3.291097 4.559883 2.026933 4.854408 3.824769 5.823484 2.634597 4.094478 5.280034 6.148553 3.503247 4.785932 2.422158 5.102375 3.406229 4.056582 6.708026 5.967784 2.500440 2.893162 4.792834 4.356007 5.444707 5.884253 6.385346 7.157589 0.000000 5.924854 0.992252 4.128047 2.707262 4.461399 2.019698 5.161997 3.329300 4.091361 2.664892 5.511399 4.554498 4.653737 2.517014 4.398401 2.868048 6.127263 5.095834 2.871108 3.942112 4.785434 4.642873 2.995149 2.478191 5.978459 6.414412 4.462723 5.248831 6.375213 0.000000 1.0416286 0.9130688 0.5143523 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5670 LenP2D= 19782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.06D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.285541285699 -541.357227211732 -0.071685926033 -541.586778315780 -0.229551104048 -541.589990918072 -0.003212602292 -541.593491464631 -0.003500546559 -541.593567410732 -0.000075946101 -541.593577296397 -0.000009885665 -541.593402295023 0.000175001374 -541.593402602526 -0.000000307503 -541.593402619128 -0.000000016602 -541.593402684389 -0.000000065261 -541.593402686125 -0.000000001736 -541.593402686185 -0.000000000060 -541.593402686180 0.000000000005 -541.593402686 14 5.391840592878e+02 -2.840806708143e+03 9.712153578109e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24997509e-01 -3.81774202e-01 7.86893017e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012570968 -0.017161695 -0.011753086 -0.000247190 0.030563819 -0.009639456 -0.003461869 -0.000343356 0.011671109 -0.001805424 0.000110688 -0.014312720 -0.001017535 0.002189891 -0.011154043 -0.003191056 -0.006902525 0.005463258 0.001210267 -0.010055345 -0.006600108 0.002122540 0.007339348 0.004568235 -0.002990153 -0.001426498 0.002031343 -0.007718082 0.003326843 -0.007518483 0.006576533 -0.003886739 0.001553364 0.006885872 0.003590671 -0.002431330 -0.002219869 0.000674845 0.005148958 -0.001563041 0.000181424 -0.001000912 0.001349775 0.008153843 0.003000375 0.000909139 -0.007609817 0.004223215 -0.000224235 0.002156060 0.000449351 -0.000972240 0.002406217 0.003324512 -0.000067565 -0.000286808 0.000126593 -0.001140113 -0.002287464 -0.001791006 -0.001995755 -0.002104007 0.002379436 0.003883264 0.000014468 0.000663440 0.001252991 0.000371448 -0.000600609 0.003797179 0.000118827 0.003377230 -0.001245622 0.000634312 -0.001587335 0.001365074 -0.000709968 0.000523375 -0.001207310 -0.000411471 0.002319134 0.001309077 0.000656821 -0.000375690 -0.012681138 -0.007632456 0.004093863 0.000515519 -0.001671374 0.013847986 0.030563819 0.006158238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.600083659864 -541.600096032492 -0.000012372628 -541.600096075145 -0.000000042653 -541.600096125265 -0.000000050120 -541.600096137063 -0.000000011798 -541.600096137750 -0.000000000686 -541.600096137775 -0.000000000025 -541.600096137766 0.000000000009 -541.600096138 8 5.388031120022e+02 -2.825802713913e+03 9.639046376042e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -18.755132 -18.752773 -9.946097 -9.943368 -9.899293 -9.898726 -9.898294 -9.895579 -9.882788 -9.881552 -9.880921 -9.878443 -0.922250 -0.919571 -0.762967 -0.720602 -0.676151 -0.663697 -0.631620 -0.561684 -0.549089 -0.530181 -0.508518 -0.492421 -0.450470 -0.439587 -0.411257 -0.399181 -0.396591 -0.387635 -0.370408 -0.361974 -0.348016 -0.335891 -0.325572 -0.318426 -0.312178 -0.302738 -0.290495 -0.288316 -0.278179 -0.274175 -0.267026 -0.247880 -0.245263 -0.214543 -0.210555 0.034308 0.053359 0.071841 0.092112 0.100251 0.107282 0.110113 0.127898 0.134562 0.140452 0.143350 0.147136 0.155318 0.160790 0.160861 0.174451 0.177175 0.182799 0.184928 0.191834 0.198456 0.208459 0.212275 0.215712 0.220956 0.228455 0.233799 0.242199 0.262590 0.280397 0.292014 0.295381 0.299320 0.314895 0.321380 0.332546 0.347154 0.358945 0.367531 0.371670 0.375563 0.395712 0.409573 0.429200 0.430425 0.452022 0.457923 0.475606 0.483095 0.491462 0.502090 0.510776 0.512838 0.540392 0.560858 0.564937 0.589880 0.647067 0.665130 0.716690 0.725629 0.781289 0.789012 0.807761 0.821704 0.833805 0.845039 0.875070 0.908567 0.932712 0.952461 0.962263 0.973576 0.989803 1.022000 1.040837 1.058731 1.082995 1.093464 1.101906 1.123784 1.130275 1.164791 1.172417 1.187572 1.195613 1.203706 1.218937 1.244581 1.288302 1.404918 1.412088 1.423423 1.521085 1.531159 1.673130 1.813315 22.432564 22.559624 22.568923 22.610231 22.631027 22.670141 22.685785 22.690641 22.708872 22.714485 41.503354 41.567604 29.118221 29.118268 15.959791 15.959668 15.956954 15.956806 15.957543 15.957213 15.958403 15.958270 15.957382 15.957376 2.507623 2.516829 1.398597 1.366984 1.547139 1.434571 1.568714 1.528562 1.398043 1.422297 1.214363 1.220077 1.455011 1.331714 1.154198 1.215809 1.177934 1.013540 1.117815 1.325745 1.364661 1.333081 1.298315 1.423339 1.343919 1.200974 1.273400 1.414948 1.649933 1.603300 1.107514 1.669038 1.620858 2.183421 2.183397 1.485065 1.463248 1.341143 1.150474 1.174853 1.088949 1.247139 1.146351 1.563643 1.205187 1.215144 1.233085 1.437074 1.241243 1.369054 1.232560 1.356219 1.493858 1.443995 1.405632 1.300764 1.518090 1.495504 1.293106 1.227724 1.841349 1.404082 1.508923 1.508857 1.353921 1.382785 1.440859 1.973526 1.347557 1.723560 1.305243 1.769998 1.633458 2.011455 1.954690 1.521043 1.904351 2.274563 2.179731 1.308299 2.119905 1.947905 1.874014 2.517322 2.148189 2.612948 2.407334 2.460732 2.013815 2.007709 2.247662 2.095493 1.862471 2.344852 2.064438 2.062884 2.517727 2.424274 2.299827 2.420749 2.673975 2.621387 3.243805 3.059721 2.974973 3.009438 3.032593 2.996840 3.046049 2.778876 2.833121 3.000967 2.774519 2.911972 2.836084 2.639687 2.726969 2.750687 2.680999 2.653737 2.704090 2.702389 2.665450 2.751900 2.885179 2.794302 2.941592 3.030388 3.151985 3.121690 4.672257 5.007570 57.421469 57.420502 57.410683 57.412244 57.406740 57.370789 57.364903 57.394937 57.391494 57.390400 105.850405 105.844338 5.388031120022D+02 PT1045.099S Sat Mar 3 08:33:35 2018 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.446335 -0.425405 -0.057936 -0.122296 -0.155694 -0.160282 -0.480207 -0.459680 -0.463470 -0.457931 -0.412903 -0.409665 0.244927 0.217426 0.207907 0.238368 0.243408 0.192213 0.220447 0.203261 0.189339 0.227375 0.223233 0.193873 0.199473 0.200230 0.192928 0.202206 0.334356 0.320835 0.00000 -9.89873 -9.89829 -9.89558 -9.88279 -9.88155 -9.88092 -9.87844 -0.92225 -0.91957 -0.76297 -0.72060 -0.67615 -0.66370 -0.63162 -0.56168 -0.54909 -0.53018 -0.50852 -0.49242 -0.45047 -0.43959 -0.41126 -0.39918 -0.39659 -0.38763 -0.37041 -0.36197 -0.34802 -0.33589 -0.32557 -0.31843 -0.31218 -0.30274 -0.29049 -0.28832 -0.27818 -0.27418 -0.26703 -0.24788 -0.24526 -0.21454 -0.21055 0.03431 0.05336 0.07184 0.09211 0.10025 0.10728 0.11011 0.12790 0.13456 0.14045 0.14335 0.14714 0.15532 0.16079 0.16086 0.17445 0.17717 0.18280 0.18493 0.19183 0.19846 0.20846 0.21227 0.21571 0.22096 0.22846 0.23380 0.24220 0.26259 0.28040 0.29201 0.29538 0.29932 0.31490 0.32138 0.33255 0.34715 0.35895 0.36753 0.37167 0.37556 0.39571 0.40957 0.42920 0.43042 0.45202 0.45792 0.47561 0.48310 0.49146 0.50209 0.51078 0.51284 0.54039 0.56086 0.56494 0.58988 0.64707 0.66513 0.71669 0.72563 0.78129 0.78901 0.80776 0.82170 0.83381 0.84504 0.87507 0.90857 0.93271 0.95246 0.96226 0.97358 0.98980 1.02200 1.04084 1.05873 1.08299 1.09346 1.10191 1.12378 1.13028 1.16479 1.17242 1.18757 1.19561 1.20371 1.21894 1.24458 1.28830 1.40492 1.41209 1.42342 1.52108 1.53116 1.67313 1.81332 22.43256 22.55962 22.56892 22.61023 22.63103 22.67014 22.68579 22.69064 22.70887 22.71449 41.50335 41.56760 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|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 1.13236 0.85944 0.94416 0.92813 1.13242 1.01400 1.28739 0.36411 0.29768 0.49679 1.13238 0.85943 0.94745 0.91875 1.35307 1.04594 1.03102 0.54169 0.35891 0.24455 1.17432 0.81404 0.72326 0.55090 0.86408 0.85780 0.90072 -0.00063 0.02913 0.13840 1.17434 0.81405 0.72165 0.55452 0.86911 0.86182 0.88498 0.01313 0.07281 0.13148 1.17447 0.81401 0.73972 0.56925 0.90833 0.71868 0.90578 0.10634 0.01459 0.17468 1.17447 0.81400 0.73905 0.56669 0.89595 0.71384 0.92309 0.06901 0.02910 0.23674 1.17428 0.81420 0.72179 0.64129 0.85158 0.91454 0.89532 0.06960 0.19627 0.18850 1.17429 0.81419 0.72186 0.63826 0.85221 0.91032 0.89756 0.06955 0.18237 0.18840 1.17429 0.81418 0.72306 0.62981 0.88611 0.86251 0.91475 0.12337 0.12238 0.19951 1.17429 0.81418 0.72365 0.62528 0.89449 0.86679 0.90110 0.15370 0.11195 0.17932 1.17430 0.81425 0.72230 0.62847 0.88456 0.86397 0.90453 0.13635 0.07861 0.19559 1.17430 0.81425 0.72233 0.62778 0.88539 0.86469 0.90239 0.13837 0.07822 0.19251 0.51259 0.26116 0.51389 0.28474 0.51612 0.30028 0.51822 0.25260 0.51239 0.24270 0.51346 0.30383 0.51279 0.26282 0.51297 0.29355 0.51373 0.29859 0.51033 0.26763 0.51236 0.26242 0.51229 0.30170 0.51352 0.29211 0.51514 0.28568 0.51377 0.29789 0.51508 0.28425 0.49049 0.17565 0.49103 0.19063 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.456485 -0.433160 -0.052014 -0.097894 -0.125848 -0.161945 -0.467357 -0.449008 -0.449984 -0.444748 -0.402936 -0.400220 0.226254 0.201372 0.183598 0.229181 0.244907 0.182714 0.224393 0.193476 0.187683 0.222038 0.225221 0.186007 0.194370 0.199173 0.188343 0.200663 0.333865 0.318341 0.00000 -5.07421665e-01 -3.45176727e-01 7.34493091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2897 -0.8774 1.8669 2.4328 -69.5695 -84.4819 -71.0553 5.7965 -2.4179 1.6936 5.4661 -9.4464 3.9803 5.7965 -2.4179 1.6936 -18.6983 -26.4836 -1.5165 -7.9867 -16.4685 0.7419 -4.5468 8.7394 20.0651 -0.8994 -1528.7755 -1273.9438 -167.9104 41.1149 0.9039 93.9847 28.6166 1.4646 4.9690 -420.3582 -286.4209 -214.0547 -5.3712 -22.8888 -7.2131 0 -541.6000961 3.758E-9 4.03E-5 4.0639108,-7.0231326,2.9592218,4.3095806,-1.7976398,1.2591182 C01 [X(C10H18O2)] -0.5074217 -0.3451767 0.7344931 @ 0.000026179 0.000008660 -0.000025805 0.000020633 -0.000163217 -0.000050895 -0.000006256 0.000087130 0.000020553 0.000016677 -0.000102199 -0.000015309 -0.000023382 -0.000041230 -0.000009729 -0.000012935 0.000257468 0.000027176 0.000021203 -0.000037794 -0.000015034 0.000018976 0.000015404 0.000013093 -0.000006029 0.000080395 0.000017187 -0.000027687 -0.000095050 -0.000010806 0.000014061 -0.000009609 0.000000501 0.000008347 -0.000002469 0.000000598 -0.000004494 0.000005502 -0.000007658 -0.000003064 -0.000003505 0.000011548 0.000009585 0.000000218 -0.000004830 0.000016847 -0.000018389 -0.000005230 -0.000010206 0.000012488 -0.000011066 -0.000009874 0.000002520 0.000002441 0.000007395 -0.000004713 0.000012076 -0.000003634 -0.000001697 -0.000002176 -0.000013070 0.000006874 -0.000000573 0.000010332 0.000003653 -0.000008440 0.000002681 0.000007103 -0.000001019 0.000007107 0.000007103 0.000020145 -0.000004833 0.000001161 -0.000004937 -0.000001539 -0.000005878 -0.000001481 -0.000003207 -0.000010440 0.000008900 0.000000428 -0.000002758 0.000003085 -0.000042991 -0.000001120 -0.000002253 -0.000007248 0.000004391 0.000039935 152.1058 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000266896 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18461.inp" -scrdir="/scratch/" chk=000266896-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 000266896 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000054 0.004026 0.001304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.950682e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.4948264613 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.748169 0.000000 2.420883 3.886439 0.000000 3.822237 2.507610 1.558932 0.000000 1.477998 4.351311 1.540528 2.556516 0.000000 4.314459 1.480527 2.568607 1.547995 2.978449 0.000000 2.906814 5.063188 1.548642 2.556147 2.561134 3.936263 0.000000 4.967360 2.998011 2.548559 1.548283 3.920329 2.566892 2.975099 0.000000 2.491130 3.855936 2.551944 2.987235 1.542509 2.546446 3.933935 4.413355 0.000000 3.855390 2.486707 2.992912 2.558996 2.545519 1.542265 4.425356 3.938798 1.546394 0.000000 4.318033 5.325295 2.560137 2.996461 3.934092 4.444328 1.545590 2.551615 5.112065 5.348663 0.000000 5.229348 4.422358 2.992133 2.559966 4.431013 3.940678 2.553814 1.545561 5.339502 5.118931 1.547485 0.000000 2.607206 4.184942 1.112734 2.177686 2.143827 2.815993 2.169368 2.778934 2.773944 3.358155 2.798641 3.351447 0.000000 4.148872 2.740282 2.175197 1.116922 2.805829 2.162221 2.777418 2.170134 3.369285 2.803463 3.341949 2.786115 3.086900 0.000000 2.129110 4.537504 2.175741 2.832744 1.116237 3.378379 2.788842 4.251058 2.177189 2.810995 4.225529 4.605694 3.071799 2.621476 0.000000 4.524075 2.037404 2.872323 2.181770 3.416770 1.106607 4.286316 2.775749 2.843932 2.182124 4.629814 4.225163 2.670898 3.081961 4.084657 0.000000 2.508521 5.986831 2.175377 3.508438 2.766749 4.736274 1.104331 3.977012 4.209429 5.024116 2.197884 3.518136 2.493038 3.781647 3.091276 4.974031 0.000000 3.294050 5.211734 2.178654 2.822323 2.796058 4.236707 1.111558 3.386981 4.221285 4.576534 2.181543 2.836883 3.086301 2.581715 2.560255 4.825309 1.780177 0.000000 5.909854 2.606914 3.507803 2.181630 4.729112 2.769610 3.986708 1.105729 5.020714 4.221934 3.518896 2.199966 3.782668 2.511935 4.942979 3.050646 5.029889 4.224772 0.000000 5.085159 3.352756 2.804156 2.175624 4.211869 2.804482 3.371648 1.110835 4.552862 4.218737 2.824844 2.180237 2.572907 3.086478 4.787548 2.555322 4.193147 4.056732 1.777047 0.000000 2.775797 4.668491 3.513217 3.998044 2.189507 3.508237 4.744392 5.474769 1.109304 2.189718 6.049355 6.342181 3.783221 4.199869 2.504569 3.849549 4.886273 4.897878 6.045240 5.659093 0.000000 2.680869 4.182029 2.813597 3.382734 2.163404 2.826715 4.240560 4.582562 1.108293 2.190248 5.262850 5.578323 2.575462 4.043079 3.083359 2.675742 4.401263 4.773232 5.247382 4.448723 1.784327 0.000000 4.676506 2.709727 3.997165 3.509834 3.510696 2.175456 5.479478 4.735877 2.197542 1.105160 6.340968 6.044124 4.180911 3.805714 3.823477 2.486633 6.041516 5.677639 4.882330 4.882427 2.539368 2.529102 0.000000 4.201705 2.725649 3.397447 2.836240 2.822062 2.172055 4.608139 4.267372 2.186594 1.112080 5.604032 5.289955 4.041630 2.622054 2.628748 3.089415 5.265602 4.486456 4.442104 4.791594 2.512995 3.105911 1.783242 0.000000 4.454634 5.614984 2.841885 3.420185 4.252161 4.661075 2.178835 2.836893 5.284835 5.627026 1.109855 2.179672 2.624976 4.044494 4.787618 4.580659 2.506174 3.094040 3.845137 2.657663 6.264637 5.200219 6.527771 6.076779 0.000000 4.957736 6.315652 3.518337 3.996406 4.742394 5.492140 2.187966 3.513905 6.046295 6.337774 1.107380 2.193893 3.811827 4.153468 4.893132 5.729759 2.543725 2.500687 4.366189 3.839978 6.914633 6.246400 7.362996 6.495111 1.779482 0.000000 5.538554 4.574133 3.413750 2.837800 4.644313 4.253122 2.841343 2.180409 5.618221 5.291136 2.180864 1.110311 4.049513 2.605121 4.548309 4.779045 3.852893 2.673049 2.517980 3.094691 6.530443 6.052343 6.260494 5.226843 3.092229 2.499368 0.000000 6.212566 5.052941 3.993376 3.518272 5.480176 4.748468 3.515535 2.187948 6.328358 6.052337 2.194006 1.107398 4.166914 3.799621 5.706731 4.887834 4.364155 3.849992 2.537662 2.505092 7.363194 6.469513 6.907203 6.273353 2.498130 2.544590 1.779632 0.000000 0.990673 6.252091 3.291097 4.559883 2.026933 4.854409 3.824768 5.823484 2.634598 4.094478 5.280034 6.148553 3.503247 4.785932 2.422158 5.102375 3.406228 4.056582 6.708026 5.967784 2.500440 2.893162 4.792834 4.356006 5.444707 5.884253 6.385345 7.157588 0.000000 5.924855 0.992252 4.128047 2.707262 4.461399 2.019698 5.161996 3.329300 4.091361 2.664892 5.511399 4.554497 4.653737 2.517014 4.398401 2.868048 6.127262 5.095833 2.871107 3.942112 4.785435 4.642874 2.995149 2.478192 5.978459 6.414412 4.462723 5.248831 6.375213 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0416284 0.9130687 0.5143523 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= 5886 NPrTT= 29226 LenC2= 5670 LenP2D= 19782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.06D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.308062741584 -541.375500767983 -0.067438026399 -541.591446074924 -0.215945306941 -541.595876968791 -0.004430893868 -541.600168888692 -0.004291919901 -541.600259587102 -0.000090698410 -541.600269498273 -0.000009911171 -541.600077443212 0.000192055061 -541.600077521261 -0.000000078049 -541.600077818037 -0.000000296776 -541.600077860038 -0.000000042001 -541.600077862026 -0.000000001988 -541.600077862120 -0.000000000094 -541.600077862135 -0.000000000015 -541.600077862130 0.000000000005 -541.600077862 15 5.388032065025e+02 -2.825802754032e+03 9.639046432056e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931971. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 9.79D+01 2.62D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 6.57D+00 2.98D-01. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.15D-02 9.79D-03. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 2.43D-06 1.05D-04. 40 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.26D-10 9.23D-07. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 6.24D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.878 1.906 114.444 0.965 -1.157 90.038 166.394 1.529 177.435 2.307 -4.261 168.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1422.500S Sat Mar 3 08:39:37 2018 -18.75513 -18.75277 -9.94610 -9.94336 -9.89929 -9.89872 -9.89829 -9.89558 -9.88279 -9.88155 -9.88092 -9.87844 -0.92225 -0.91957 -0.76297 -0.72060 -0.67615 -0.66370 -0.63162 -0.56168 -0.54909 -0.53018 -0.50852 -0.49242 -0.45047 -0.43958 -0.41126 -0.39918 -0.39659 -0.38763 -0.37041 -0.36197 -0.34802 -0.33589 -0.32557 -0.31843 -0.31218 -0.30274 -0.29049 -0.28832 -0.27818 -0.27417 -0.26703 -0.24788 -0.24526 -0.21454 -0.21055 0.03431 0.05336 0.07184 0.09211 0.10025 0.10728 0.11011 0.12790 0.13456 0.14046 0.14335 0.14714 0.15532 0.16079 0.16086 0.17445 0.17717 0.18280 0.18493 0.19183 0.19846 0.20846 0.21227 0.21571 0.22096 0.22845 0.23380 0.24220 0.26259 0.28040 0.29201 0.29538 0.29932 0.31490 0.32138 0.33255 0.34716 0.35895 0.36753 0.37167 0.37557 0.39571 0.40957 0.42920 0.43042 0.45202 0.45793 0.47561 0.48310 0.49146 0.50209 0.51077 0.51284 0.54040 0.56087 0.56494 0.58988 0.64707 0.66513 0.71670 0.72563 0.78129 0.78901 0.80776 0.82170 0.83380 0.84505 0.87507 0.90857 0.93272 0.95246 0.96227 0.97358 0.98980 1.02200 1.04084 1.05872 1.08300 1.09346 1.10192 1.12379 1.13028 1.16479 1.17242 1.18757 1.19562 1.20371 1.21894 1.24458 1.28830 1.40492 1.41209 1.42343 1.52108 1.53116 1.67313 1.81332 22.43257 22.55963 22.56892 22.61023 22.63103 22.67014 22.68579 22.69064 22.70887 22.71449 41.50335 41.56760 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.456485 -0.433156 -0.051935 -0.097835 -0.125889 -0.162013 -0.467389 -0.449004 -0.450094 -0.444572 -0.402745 -0.400388 0.226219 0.201360 0.183605 0.229190 0.244902 0.182713 0.224398 0.193476 0.187697 0.222055 0.225195 0.185964 0.194327 0.199152 0.188369 0.200678 0.333867 0.318339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.122618 -0.114817 0.174284 0.103526 0.057716 0.067178 -0.039774 -0.031130 -0.040342 -0.033414 -0.009266 -0.011341 0.00000 5.03637862e-01 3.50525570e-01 7.34535826e-01 1.19878331e+02 1.90570465e+00 1.14443948e+02 9.64896087e-01 -1.15692552e+00 9.00379082e+01 -17.4472 0.0007 0.0010 0.0010 13.8241 16.5799 89.2373 94.5502 143.9523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 89.2066 94.5264 143.9488 212.7833 234.2239 261.5691 268.6994 282.2203 299.2960 310.9411 370.3989 374.9630 398.2682 445.4849 458.1670 477.7577 495.5682 529.8114 578.2782 782.4336 818.8807 837.9140 841.0302 854.1703 896.0548 900.5679 938.4913 977.8209 991.2708 1001.2237 1007.0114 1041.1314 1055.0355 1066.6489 1081.0061 1107.3255 1111.5822 1119.5126 1136.8651 1147.2002 1186.9544 1193.8389 1209.5413 1216.8232 1253.3387 1261.7568 1280.7314 1283.8360 1292.3541 1302.4205 1320.8348 1328.5485 1332.8218 1338.2391 1341.3858 1343.4627 1348.3678 1352.2843 1368.3256 1390.8408 1462.4735 1462.5844 1463.9883 1468.6294 1469.3699 1474.9568 2900.6382 2907.6483 2946.6355 2954.1880 2958.9621 2962.1882 2964.5746 2968.0110 2971.5859 3020.3508 3025.4960 3031.8646 3032.7795 3045.6713 3053.2479 3057.6988 3536.8266 3558.6254 2.8507 4.1360 2.6041 4.2488 2.0783 1.8215 1.9998 1.2691 1.6242 1.7689 5.2360 3.7209 2.8331 2.8797 3.2226 3.0821 2.2831 1.6684 3.5123 1.7948 1.9720 1.8741 2.1122 1.7274 2.3360 1.6050 2.9602 2.8144 1.9519 2.0095 2.4342 2.4975 1.2515 1.7093 1.7641 1.5077 2.2316 2.4159 1.9000 1.6224 1.5204 1.4634 1.3239 1.3851 1.2754 1.3826 1.2924 1.3035 1.2603 1.2009 1.4033 1.4053 1.3554 1.4215 1.4955 1.5792 1.4841 1.5567 1.2085 1.6630 1.0880 1.0878 1.0928 1.0925 1.0840 1.0957 1.0814 1.0813 1.0746 1.0666 1.0699 1.0682 1.0662 1.0629 1.0616 1.0855 1.0963 1.1000 1.0998 1.0974 1.0968 1.0946 1.0657 1.0661 0.0134 0.0218 0.0318 0.1133 0.0672 0.0734 0.0851 0.0596 0.0857 0.1008 0.4232 0.3082 0.2648 0.3367 0.3986 0.4145 0.3304 0.2759 0.6920 0.6474 0.7791 0.7753 0.8803 0.7426 1.1051 0.7669 1.5361 1.5855 1.1300 1.1869 1.4544 1.5950 0.8208 1.1458 1.2146 1.0892 1.6246 1.7840 1.4468 1.2580 1.2620 1.2289 1.1411 1.2083 1.1805 1.2968 1.2490 1.2659 1.2402 1.2002 1.4425 1.4614 1.4186 1.4999 1.5854 1.6793 1.5898 1.6773 1.3332 1.8954 1.3711 1.3710 1.3800 1.3884 1.3790 1.4045 5.3609 5.3859 5.4975 5.4845 5.5194 5.5225 5.5208 5.5164 5.5231 5.8343 5.9126 5.9573 5.9599 5.9977 6.0240 6.0299 7.8545 7.9545 0.6135 3.8501 0.6637 2.2656 8.0264 31.7698 14.4386 73.2228 13.0761 140.8814 0.8156 2.1300 4.5469 11.8304 7.2580 3.5420 0.2576 1.4257 9.6958 2.6047 3.5043 10.5377 9.4791 18.8922 4.5869 1.3232 60.8060 20.2378 9.9640 8.1675 88.1918 8.9221 0.8298 4.4149 30.1841 5.8374 0.0075 12.9099 6.6509 4.1544 1.3031 14.1348 1.6921 14.4331 1.0938 20.7855 3.0725 2.1863 6.8683 0.1473 1.8165 0.1304 4.2206 1.9670 1.0747 4.1877 2.1944 1.0533 38.9716 5.3958 12.1548 7.2602 6.7224 11.6742 15.4698 2.7603 0.9985 49.4117 4.7268 31.2885 8.2846 24.3442 68.1938 69.8669 48.8151 14.9954 74.0342 34.4371 81.8199 47.2930 59.0956 38.5422 5.4552 2.6653 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 -0.14 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