Gaussian 09 GINC-KIMIK2026 CBGUSER 000165573 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,5,8,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s1s2;s3;s4;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8876.inp" -scrdir="/scratch/" chk=000165573.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 000165573 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 R32 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 2 8 5 6 8 4 5 9 13 7 10 14 15 16 7 17 18 19 20 21 22 11 23 24 12 25 26 12 27 28 29 30 1.434 1.4352 1.5015 1.4999 1.5107 1.5466 1.5363 1.5335 1.1 1.5388 1.5342 1.0996 1.0968 1.0974 1.5294 1.0967 1.0962 1.0977 1.0962 1.0824 1.0825 1.5272 1.0965 1.0974 1.5272 1.0964 1.0975 1.5257 1.097 1.0958 1.0969 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 6 4 4 4 5 5 9 3 3 3 7 7 10 2 2 2 3 3 15 2 2 2 7 7 17 4 4 4 6 6 19 1 1 2 2 21 3 3 3 11 11 23 4 4 4 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 6 8 8 5 9 13 9 13 13 7 10 14 10 14 14 3 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 113.9219 113.9365 115.9913 120.2201 120.2378 110.6497 110.8144 108.1795 111.1235 107.885 108.0593 110.7379 110.6772 108.5306 110.9789 107.8885 107.9097 109.7805 110.9908 109.1298 109.8195 110.195 106.8832 110.144 109.2585 111.3549 109.6207 109.4538 106.9454 111.2904 109.6024 110.1238 109.2883 109.3563 107.0816 117.5372 117.5364 118.8416 118.8342 114.5062 111.4137 109.9668 109.9559 109.2541 109.2673 106.871 111.424 109.9609 109.9572 109.2484 109.2705 106.867 111.8082 109.3759 109.6181 109.3757 109.6356 106.902 111.8152 109.3778 109.6166 109.379 109.6224 106.9042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 5 5 6 6 5 5 5 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 10 10 10 14 14 14 3 3 3 7 7 7 14 14 14 2 2 2 17 17 17 18 18 18 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 15 16 3 15 16 3 15 16 7 17 18 7 17 18 7 17 18 21 22 21 22 7 10 14 7 10 14 7 10 14 2 15 16 2 15 16 2 15 16 11 23 24 11 23 24 11 23 24 6 19 20 6 19 20 6 19 20 12 25 26 12 25 26 12 25 26 4 19 20 4 19 20 4 19 20 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 170.3026 48.7074 -68.8301 -54.457 -176.0523 66.4102 104.3477 -17.2475 -134.7851 -170.899 68.6347 -49.2765 53.8671 -66.5992 175.4896 -104.9337 134.6 16.6888 -152.7258 -5.1902 5.1782 152.7138 -56.7826 179.7073 61.4672 179.4876 55.9775 -62.2626 61.1994 -62.3107 179.4492 54.2355 176.5296 -65.9867 177.7874 -59.9186 57.5652 -63.9262 58.3678 175.8516 -55.572 -176.8602 65.7255 -179.0296 59.6822 -57.7321 62.7892 -58.499 -175.9133 56.3515 -64.6532 177.7936 179.6877 58.683 -58.8702 -62.2882 176.7071 59.1539 -55.5929 -176.8768 65.7164 -178.964 59.7521 -57.6546 63.0248 -58.2591 -175.6659 -53.2732 67.9153 -175.1619 66.9748 -171.8366 -54.9138 -176.0195 -54.8309 62.0919 54.6895 -66.6099 176.4836 176.3921 55.0928 -61.8137 -67.0085 171.6922 54.7857 54.7921 -66.5173 176.5732 176.4903 55.1809 -61.7286 -66.9164 171.7742 54.8647 -54.1806 67.1281 -175.9584 67.1189 -171.5724 -54.659 -175.9647 -54.6559 62.2575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5660 LenP2D= 19845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.05D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00531 0.00550 0.00579 0.00628 0.01399 0.01581 0.02084 0.02415 0.02972 0.03195 0.03618 0.03781 0.03873 0.04020 0.04100 0.04165 0.04285 0.04675 0.04809 0.04864 0.04894 0.05000 0.05331 0.05522 0.05579 0.05746 0.05839 0.06968 0.07363 0.07976 0.08046 0.08120 0.08163 0.08177 0.08213 0.08247 0.08286 0.09112 0.10804 0.11302 0.12070 0.13448 0.14085 0.15123 0.15821 0.16005 0.16328 0.17140 0.18048 0.19925 0.20917 0.21512 0.22801 0.26740 0.27272 0.27795 0.27916 0.27939 0.29340 0.29428 0.29609 0.30994 0.31626 0.32288 0.33006 0.33708 0.33835 0.33946 0.33967 0.33978 0.34016 0.34026 0.34037 0.34048 0.34073 0.34089 0.34102 0.34111 0.34152 0.34249 0.35289 0.35704 0.42365 RFO step: Lambda=-3.21328332D-07. 1 2 3 0.00131861 0.00000139 0.00000000 0.00000132 0.00000070 0.00000070 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 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 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 2.87312 2.85551 2.87714 2.87878 2.83271 2.94177 2.93191 2.92485 2.10480 2.92582 2.92499 2.10594 2.09070 2.09674 2.92953 2.09470 2.08875 2.09792 2.09321 2.07548 2.07560 2.92250 2.09459 2.09913 2.92263 2.09474 2.09947 2.92457 2.09742 2.09252 2.09731 2.09253 2.01686 2.01647 1.99485 2.09459 2.09518 1.93364 1.93571 1.87151 1.94875 1.88731 1.88387 1.93670 1.93332 1.86987 1.95398 1.88342 1.88304 1.93255 1.92405 1.90061 1.92995 1.90714 1.86812 1.91835 1.89730 1.92457 1.91199 1.94016 1.87040 1.95193 1.90376 1.91706 1.91135 1.91472 1.86284 2.00180 2.00139 2.08788 2.08721 2.01602 1.95119 1.91661 1.90032 1.92376 1.90812 1.86149 1.95299 1.91461 1.90194 1.92387 1.90687 1.86114 1.94158 1.90607 1.92251 1.90456 1.92365 1.86366 1.94045 1.90591 1.92334 1.90451 1.92404 1.86383 2.91466 0.77335 -1.27122 -0.96445 -3.10577 1.13285 1.71509 -0.42622 -2.47079 -2.92396 1.26665 -0.77902 0.95498 -1.13759 3.09993 -1.72439 2.46622 0.42055 -2.66301 0.01095 -0.00999 2.66397 -0.96373 3.13784 1.08820 -3.13809 0.96348 -1.08615 1.09218 -1.08943 -3.13907 0.94588 3.08376 -1.14752 3.11281 -1.03250 1.01941 -1.10037 1.03751 3.08942 -0.96889 -3.10987 1.14112 -3.13465 1.00755 -1.02464 1.07647 -1.06451 -3.09670 0.97210 -1.14476 3.10238 -3.14117 1.02517 -1.01088 -1.07156 3.09477 1.05872 -0.96832 -3.10926 1.14236 -3.14013 1.00212 -1.02945 1.07323 -1.06771 -3.09928 -0.94622 1.16624 -3.07784 1.13740 -3.03333 -0.99423 -3.08195 -0.96949 1.06961 0.96419 -1.13908 3.10260 3.10110 0.99783 -1.04368 -1.14128 3.03863 0.99713 0.96434 -1.13805 3.10304 3.09999 0.99760 -1.04449 -1.14348 3.03731 0.99522 -0.95322 1.15000 -3.09151 1.15094 -3.02903 -0.98736 -3.09097 -0.98775 1.05392 -0.00023 -0.00018 0.00008 0.00008 0.00001 0.00001 0.00005 0.00002 0.00005 0.00003 0.00003 0.00006 0.00003 0.00004 0.00006 0.00004 0.00003 0.00003 0.00003 0.00006 0.00006 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00096 -0.00070 -0.00005 -0.00023 0.00025 -0.00010 0.00031 -0.00008 -0.00006 0.00017 0.00008 -0.00008 0.00001 -0.00002 0.00029 0.00004 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00010 0.00007 -0.00006 0.00008 0.00006 -0.00005 -0.00013 0.00001 0.00006 0.00002 0.00005 0.00039 0.00033 0.00010 -0.00027 -0.00029 -0.00008 0.00010 -0.00001 0.00012 -0.00017 0.00004 0.00016 0.00012 -0.00006 -0.00009 -0.00012 -0.00003 -0.00038 0.00001 0.00033 0.00000 -0.00005 0.00012 -0.00028 0.00036 0.00006 -0.00018 0.00000 0.00006 0.00000 -0.00001 -0.00012 -0.00005 0.00004 0.00014 0.00001 0.00011 -0.00016 -0.00022 0.00032 0.00011 -0.00013 0.00008 -0.00018 0.00012 0.00000 0.00012 -0.00008 0.00005 -0.00018 0.00009 0.00001 0.00022 0.00004 -0.00010 0.00004 -0.00015 -0.00006 0.00016 0.00005 -0.00005 0.00005 -0.00016 -0.00006 -0.00201 -0.00176 -0.00210 -0.00089 -0.00063 -0.00097 -0.00195 -0.00169 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-0.00008 0.00003 -0.00016 -0.00004 0.00008 0.00018 0.00005 0.00003 -0.00008 0.00002 0.00013 0.00004 0.00001 0.00006 -0.00012 0.00000 0.00001 0.00002 -0.00007 -0.00002 -0.00003 0.00006 0.00004 0.00014 -0.00010 -0.00011 0.00013 -0.00003 -0.00003 0.00013 -0.00005 -0.00011 0.00015 -0.00009 -0.00003 -0.00315 -0.00305 -0.00346 -0.00124 -0.00115 -0.00155 -0.00327 -0.00318 -0.00358 0.00297 0.00319 0.00283 0.00105 0.00127 0.00091 0.00310 0.00332 0.00296 0.00103 0.00123 -0.00108 -0.00088 0.00001 0.00013 0.00012 0.00005 0.00017 0.00016 -0.00021 -0.00009 -0.00010 0.00052 0.00038 0.00052 0.00046 0.00032 0.00045 0.00051 0.00037 0.00050 0.00004 0.00016 0.00011 0.00021 0.00033 0.00028 0.00034 0.00046 0.00041 -0.00018 -0.00010 -0.00024 -0.00016 -0.00008 -0.00022 -0.00035 -0.00027 -0.00041 0.00000 0.00008 0.00008 -0.00012 -0.00004 -0.00005 0.00007 0.00015 0.00015 -0.00017 -0.00020 0.00003 -0.00003 -0.00006 0.00017 -0.00002 -0.00006 0.00018 -0.00035 -0.00054 -0.00037 -0.00040 -0.00058 -0.00041 -0.00046 -0.00064 -0.00047 -0.00033 -0.00056 -0.00043 -0.00043 -0.00066 -0.00053 -0.00036 -0.00059 -0.00046 0.00047 0.00059 0.00060 0.00052 0.00064 0.00064 0.00054 0.00066 0.00066 2.87197 2.85483 2.87728 2.87885 2.83289 2.94174 2.93217 2.92484 2.10489 2.92596 2.92505 2.10606 2.09074 2.09679 2.92981 2.09477 2.08880 2.09795 2.09324 2.07556 2.07569 2.92261 2.09468 2.09918 2.92273 2.09481 2.09952 2.92465 2.09748 2.09262 2.09737 2.09262 2.01762 2.01719 1.99469 2.09419 2.09484 1.93346 1.93573 1.87170 1.94881 1.88712 1.88398 1.93690 1.93334 1.86994 1.95377 1.88338 1.88300 1.93214 1.92410 1.90093 1.93007 1.90693 1.86827 1.91800 1.89770 1.92462 1.91179 1.94021 1.87048 1.95185 1.90379 1.91690 1.91131 1.91480 1.86302 2.00186 2.00142 2.08780 2.08723 2.01615 1.95124 1.91662 1.90038 1.92364 1.90812 1.86150 1.95301 1.91454 1.90192 1.92383 1.90693 1.86119 1.94172 1.90596 1.92240 1.90469 1.92363 1.86363 1.94057 1.90587 1.92322 1.90466 1.92395 1.86380 2.91152 0.77030 -1.27468 -0.96569 -3.10691 1.13130 1.71182 -0.42940 -2.47438 -2.92099 1.26984 -0.77619 0.95603 -1.13632 3.10084 -1.72129 2.46955 0.42352 -2.66199 0.01218 -0.01107 2.66309 -0.96372 3.13796 1.08832 -3.13804 0.96365 -1.08599 1.09198 -1.08952 -3.13916 0.94640 3.08414 -1.14700 3.11326 -1.03218 1.01986 -1.09986 1.03788 3.08992 -0.96885 -3.10972 1.14123 -3.13444 1.00788 -1.02436 1.07681 -1.06405 -3.09629 0.97192 -1.14486 3.10214 -3.14132 1.02509 -1.01110 -1.07191 3.09450 1.05831 -0.96832 -3.10917 1.14244 -3.14025 1.00208 -1.02949 1.07330 -1.06755 -3.09913 -0.94638 1.16604 -3.07781 1.13737 -3.03339 -0.99405 -3.08197 -0.96955 1.06979 0.96384 -1.13962 3.10223 3.10070 0.99725 -1.04409 -1.14173 3.03799 0.99666 0.96401 -1.13862 3.10260 3.09957 0.99694 -1.04502 -1.14384 3.03672 0.99475 -0.95274 1.15059 -3.09092 1.15146 -3.02839 -0.98671 -3.09043 -0.98709 1.05458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000028 0.007155 0.001319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.369674e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 2 8 5 6 8 4 5 9 13 7 10 14 15 16 7 17 18 19 20 21 22 11 23 24 12 25 26 12 27 28 29 30 1.5204 1.5111 1.5225 1.5234 1.499 1.5567 1.5515 1.5478 1.1138 1.5483 1.5478 1.1144 1.1063 1.1095 1.5502 1.1085 1.1053 1.1102 1.1077 1.0983 1.0984 1.5465 1.1084 1.1108 1.5466 1.1085 1.111 1.5476 1.1099 1.1073 1.1098 1.1073 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 5 5 6 4 4 4 5 5 9 3 3 3 7 7 10 2 2 2 3 3 15 2 2 2 7 7 17 4 4 4 6 6 19 1 1 2 2 21 3 3 3 11 11 23 4 4 4 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 6 8 8 5 9 13 9 13 13 7 10 14 10 14 14 3 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 115.5574 115.5352 114.2964 120.0111 120.0448 110.7891 110.908 107.2298 111.6553 108.1351 107.9377 110.9646 110.771 107.1355 111.9549 107.9119 107.8902 110.7271 110.2401 108.897 110.578 109.271 107.0353 109.9136 108.7075 110.2696 109.5491 111.163 107.1658 111.8371 109.0773 109.8394 109.5122 109.7056 106.7331 114.6949 114.6714 119.6267 119.5886 115.5094 111.7951 109.8138 108.8802 110.2233 109.3272 106.6557 111.8981 109.6989 108.9729 110.2294 109.2556 106.6357 111.2443 109.2095 110.1518 109.1235 110.2172 106.7798 111.1794 109.2008 110.1991 109.1204 110.2395 106.7895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 5 5 6 6 5 5 5 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 10 10 10 14 14 14 3 3 3 7 7 7 14 14 14 2 2 2 17 17 17 18 18 18 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 9 9 9 27 27 27 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 15 16 3 15 16 3 15 16 7 17 18 7 17 18 7 17 18 21 22 21 22 7 10 14 7 10 14 7 10 14 2 15 16 2 15 16 2 15 16 11 23 24 11 23 24 11 23 24 6 19 20 6 19 20 6 19 20 12 25 26 12 25 26 12 25 26 4 19 20 4 19 20 4 19 20 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 166.9979 44.3098 -72.8356 -55.2592 -177.9473 64.9073 98.2674 -24.4207 -141.5661 -167.5308 72.5737 -44.6348 54.7166 -65.1789 177.6127 -98.8003 141.3042 24.0958 -152.5795 0.6274 -0.5726 152.6343 -55.2178 179.7849 62.3495 -179.7993 55.2034 -62.232 62.5775 -62.4198 -179.8552 54.1948 176.6863 -65.7481 178.3507 -59.1578 58.4078 -63.0465 59.445 177.0106 -55.5132 -178.1826 65.3816 -179.6022 57.7284 -58.7075 61.6774 -60.992 -177.4279 55.697 -65.5899 177.7533 -179.9755 58.7376 -57.9192 -61.396 177.3172 60.6604 -55.4809 -178.1473 65.4524 -179.9163 57.4174 -58.983 61.4913 -61.1751 -177.5754 -54.2143 66.8207 -176.3474 65.1681 -173.7969 -56.9649 -176.5827 -55.5477 61.2842 55.2443 -65.2645 177.7661 177.6799 57.1712 -59.7982 -65.3904 174.1008 57.1315 55.2524 -65.2057 177.791 177.6165 57.1584 -59.8449 -65.5169 174.0251 57.0218 -54.6154 65.8901 -177.1308 65.944 -173.5504 -56.5713 -177.0995 -56.594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,7,6,5,8,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s1s2;s3;s4;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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1.098361 4.788200 5.734912 5.898548 6.526404 3.253241 5.224123 2.504529 3.759236 4.369000 3.783540 3.964516 5.270292 1.857872 0.000000 5.222168 4.211275 2.187960 3.518387 2.791250 5.053017 4.739259 4.923972 1.108411 3.984241 2.192128 3.516081 2.505129 3.792337 2.585793 3.112117 5.317415 6.055174 4.939746 5.649146 5.849043 4.618249 0.000000 5.304044 4.184089 2.177649 2.830403 2.785455 4.595664 4.245916 5.338614 1.110813 3.388864 2.182374 2.836442 3.084883 2.594227 3.137371 2.549731 4.529288 5.694238 4.809156 4.929915 6.220965 5.384499 1.779964 0.000000 6.491298 5.003228 3.516054 2.186606 4.737854 4.235302 2.790861 6.045777 3.984172 1.108488 3.515520 2.192324 3.792328 2.504303 5.654429 4.939920 4.441777 4.930328 3.113815 2.563304 6.277742 6.533070 5.034229 4.217778 0.000000 6.068181 4.563502 2.829990 2.179057 4.250196 4.232390 2.792985 5.277304 3.389624 1.110991 2.835381 2.181638 2.596326 3.086060 4.939776 4.813830 4.801314 4.908887 2.558666 3.123627 5.519476 5.529567 4.218740 4.071899 1.779938 0.000000 6.621123 5.274719 2.843483 3.414006 4.268383 5.632115 4.639793 5.905897 2.180176 2.836790 1.109908 2.180019 2.621245 4.044965 4.455649 4.794250 6.095684 6.529495 4.536539 5.317356 6.516200 5.714848 2.502945 3.094891 3.846213 2.667825 0.000000 7.305436 6.024140 3.520636 3.999356 4.748485 6.351607 5.488315 6.916957 2.190389 3.513966 1.107312 2.192190 3.809661 4.166533 4.936964 4.891858 6.527389 7.377286 5.704602 6.061702 7.669299 6.774547 2.532993 2.503317 4.358421 3.846721 1.779791 0.000000 6.983941 5.577953 3.412947 2.844839 4.636373 5.303268 4.266646 6.788145 2.837411 2.180079 2.179934 1.109849 4.045616 2.620820 5.330389 4.532491 5.247560 6.292147 4.794553 4.437741 7.377610 7.043356 3.846404 2.668827 2.502893 3.094263 3.091798 2.498220 0.000000 7.795990 6.307314 3.998408 3.522268 5.488236 6.063700 4.750955 7.262605 3.514813 2.191062 2.192481 1.107320 4.167953 3.809882 6.076719 5.703335 6.288847 6.936521 4.896989 4.918024 7.723052 7.403774 4.358799 3.847961 2.534209 2.502385 2.498501 2.538457 1.779862 0.000000 1.9553548 0.5849749 0.4929091 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 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= 5646 LenP2D= 19769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.15D-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 -504.188935354825 -504.270739764669 -0.081804409845 -504.461917078840 -0.191177314170 -504.463159437492 -0.001242358652 -504.466152547827 -0.002993110335 -504.466382005833 -0.000229458006 -504.466393275955 -0.000011270122 -504.466357680207 0.000035595748 -504.466357769845 -0.000000089638 -504.466357907561 -0.000000137716 -504.466357944076 -0.000000036515 -504.466357946087 -0.000000002011 -504.466357946332 -0.000000000244 -504.466357946354 -0.000000000022 -504.466357946347 0.000000000007 -504.466357946 15 5.026167161491e+02 -2.690862340825e+03 9.249930849586e+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. -8.39808155e-01 2.59652106e-01 4.85100608e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051312544 -0.017292840 -0.036858970 -0.011788394 0.003212678 0.007334117 -0.001375949 -0.002168435 -0.009727924 0.001126661 0.004329091 0.010484362 -0.007761413 0.000826018 0.005552493 -0.003935043 0.009060002 0.003002642 -0.002308015 -0.000938237 -0.003490799 -0.020170963 0.006835753 0.021700625 -0.000385325 0.000053404 0.003757222 -0.000687618 -0.000598018 -0.003711450 -0.002939763 -0.003403638 -0.000861531 -0.004240764 0.002004856 0.001553746 -0.000101714 0.001331160 0.008107357 -0.000298562 -0.001685958 -0.008609613 0.003032922 -0.005332337 0.001705384 -0.001008471 0.000360081 -0.007630269 0.000230757 -0.000484273 -0.007779400 0.006834445 0.001295734 0.001165287 -0.000813466 0.000221417 0.007601362 -0.002792828 0.006885014 -0.001514850 0.007088075 0.008541713 0.003887327 0.000340959 -0.011105058 0.003827294 0.002744364 -0.007402155 0.001424908 0.000921807 0.000191934 -0.008172299 -0.000280039 0.007823443 -0.001632212 0.001820985 0.000324974 0.007991594 0.000074858 -0.000624305 0.008090629 -0.006115929 -0.005008276 -0.001202361 -0.001196533 0.000387675 -0.008052266 -0.007327588 0.002358583 0.002057596 0.051312544 0.008950929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.477239448941 -504.477266787672 -0.000027338731 -504.477264934132 0.000001853540 -504.477267248279 -0.000002314147 -504.477267293891 -0.000000045612 -504.477267299720 -0.000000005829 -504.477267299984 -0.000000000264 -504.477267299964 0.000000000020 -504.477267300 8 5.018103042222e+02 -2.669703502723e+03 9.149318685343e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757652 -9.950870 -9.937352 -9.899336 -9.896818 -9.895174 -9.893592 -9.892888 -9.888860 -9.888638 -9.888615 -9.888165 -0.946554 -0.767895 -0.717803 -0.689287 -0.657247 -0.636976 -0.590255 -0.564141 -0.534586 -0.528438 -0.494958 -0.482064 -0.428546 -0.423712 -0.413985 -0.395809 -0.387889 -0.378355 -0.372174 -0.359623 -0.346150 -0.335233 -0.325683 -0.313148 -0.309896 -0.306159 -0.291600 -0.289061 -0.283450 -0.270759 -0.255817 -0.248644 -0.244181 -0.200706 0.035972 0.052351 0.082025 0.091313 0.102467 0.106329 0.108152 0.111429 0.118577 0.123507 0.137564 0.140423 0.148507 0.150699 0.159387 0.166778 0.177376 0.182027 0.182966 0.189463 0.194774 0.195330 0.199351 0.206421 0.215416 0.226415 0.227493 0.235593 0.240080 0.251057 0.264375 0.270121 0.284548 0.295324 0.307644 0.325364 0.334503 0.337825 0.341660 0.346633 0.354291 0.363481 0.376048 0.385969 0.400689 0.416135 0.424633 0.443300 0.450953 0.456802 0.472498 0.482099 0.493028 0.495870 0.502210 0.514972 0.530837 0.545432 0.582968 0.591228 0.619052 0.698283 0.718042 0.749817 0.786410 0.805894 0.821736 0.833590 0.864818 0.873007 0.903805 0.934979 0.936543 0.972730 0.979757 0.993033 1.033497 1.049880 1.059373 1.075626 1.108450 1.127730 1.137302 1.149766 1.161894 1.167298 1.181484 1.189278 1.191937 1.201859 1.229802 1.272414 1.344382 1.418043 1.439401 1.475301 1.546081 1.733799 22.411554 22.503185 22.575695 22.597856 22.618329 22.643843 22.676174 22.678983 22.700774 22.704375 22.717415 41.560468 29.117608 15.957557 15.956921 15.958390 15.958322 15.956455 15.957472 15.955744 15.958790 15.957669 15.957900 15.957504 2.290364 1.309035 1.391602 1.398651 1.504880 1.540114 1.747911 1.416341 1.356697 1.422343 1.022852 1.432679 1.063135 1.185574 0.979814 1.018783 1.139747 1.135882 1.126497 1.205252 1.327045 1.244172 1.298979 1.423127 1.374884 1.243650 1.304160 1.188984 1.215902 1.088421 1.478954 1.396463 1.693406 2.288521 1.904978 2.012360 1.084733 0.956427 1.127586 1.120434 1.110081 1.348505 1.097669 1.114567 1.182003 1.060043 1.208978 1.306279 1.240991 1.215229 1.332185 1.356363 1.279625 1.319640 1.372812 1.318706 1.263509 1.268124 1.319110 1.293918 1.281638 1.249136 1.268786 1.217976 1.370514 1.279322 1.517033 1.721595 1.431461 1.805110 1.689478 1.585065 1.478486 1.928008 1.719176 1.996071 1.893972 1.786744 2.211799 2.349207 1.863908 1.709390 2.368823 2.000900 1.791156 2.395984 1.945167 2.547882 2.139485 2.220304 2.298943 2.205387 2.024487 1.935074 1.975582 1.699936 2.230074 1.947737 1.926448 2.086535 2.797334 2.488346 2.661680 2.726730 2.817725 2.984709 3.093016 3.037335 3.026732 3.102661 3.025144 3.076497 2.820592 2.802211 2.643799 2.666254 2.890586 2.709736 2.646800 2.701220 2.693679 2.667034 2.704994 2.749494 2.661450 2.692732 2.824590 2.786572 2.907775 3.082491 3.024381 5.243310 57.420627 57.416068 57.413834 57.411023 57.406896 57.409328 57.361448 57.369542 57.392215 57.391319 57.390577 105.842065 5.018103042222D+02 PT927.400S 2017-09-10T23:23:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.274826 0.490821 -0.039711 -0.039736 -0.634542 -0.554816 -0.493762 -0.483533 -0.483997 -0.476521 -0.415931 -0.414740 0.234111 0.219495 0.217936 0.234113 0.222194 0.217390 0.218330 0.209515 0.208902 0.208755 0.206157 0.207155 0.203252 0.205494 0.200053 0.204435 0.199815 0.204192 0.00000 -9.89517 -9.89359 -9.89289 -9.88886 -9.88864 -9.88862 -9.88816 -0.94655 -0.76789 -0.71780 -0.68929 -0.65725 -0.63698 -0.59026 -0.56414 -0.53459 -0.52844 -0.49496 -0.48206 -0.42855 -0.42371 -0.41399 -0.39581 -0.38789 -0.37836 -0.37217 -0.35962 -0.34615 -0.33523 -0.32568 -0.31315 -0.30990 -0.30616 -0.29160 -0.28906 -0.28345 -0.27076 -0.25582 -0.24864 -0.24418 -0.20071 0.03597 0.05235 0.08202 0.09131 0.10247 0.10633 0.10815 0.11143 0.11858 0.12351 0.13756 0.14042 0.14851 0.15070 0.15939 0.16678 0.17738 0.18203 0.18297 0.18946 0.19477 0.19533 0.19935 0.20642 0.21542 0.22642 0.22749 0.23559 0.24008 0.25106 0.26438 0.27012 0.28455 0.29532 0.30764 0.32536 0.33450 0.33782 0.34166 0.34663 0.35429 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0.28911 -0.08139 -0.30639 0.52314 0.71550 1.27558 1.13737 -0.18017 0.52337 -0.39401 -1.96330 0.49385 -0.07825 2.09058 -0.00162 1.09791 0.58901 0.61512 -0.07615 -0.54243 -0.69217 -0.92408 -0.04634 -0.05983 0.07044 -0.03331 0.04305 -0.04569 0.00293 -0.06997 0.07031 -0.03138 -0.01685 -0.05338 0.00811 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 1.13273 0.85890 0.97639 0.97245 1.02060 1.32220 0.96315 0.32639 0.46982 0.26708 1.17446 0.81389 0.76123 0.44310 0.76541 0.90247 0.85492 -0.09721 -0.06900 -0.03058 1.17434 0.81409 0.72182 0.55553 0.85445 0.86410 0.89235 0.01015 0.02079 0.12758 1.17433 0.81410 0.72153 0.56241 0.86301 0.85907 0.89114 0.00107 0.01963 0.12606 1.17427 0.81408 0.72209 0.68079 0.86702 0.89627 0.91262 0.09175 0.18679 0.25598 1.17427 0.81414 0.72302 0.66323 0.89248 0.86605 0.91482 0.14462 0.11233 0.22580 1.17430 0.81418 0.72142 0.64723 0.85468 0.89826 0.90309 0.07241 0.18476 0.20568 1.17439 0.81419 0.75956 0.64538 0.85621 0.96007 0.78379 0.14734 0.23578 0.09269 1.17430 0.81419 0.72213 0.64103 0.86143 0.89389 0.90066 0.07088 0.18185 0.20049 1.17430 0.81419 0.72195 0.63807 0.86132 0.89474 0.89959 0.08252 0.16709 0.20107 1.17430 0.81424 0.72250 0.62656 0.87893 0.87185 0.90153 0.12302 0.10037 0.18975 1.17430 0.81425 0.72275 0.62626 0.88843 0.85757 0.90615 0.14801 0.07050 0.19392 0.51519 0.26909 0.51495 0.28491 0.51263 0.27353 0.51096 0.26708 0.51151 0.27420 0.51302 0.27220 0.51304 0.27744 0.51421 0.28085 0.51446 0.27540 0.51448 0.27526 0.51484 0.28330 0.51298 0.28956 0.51465 0.28777 0.51309 0.29207 0.51365 0.29273 0.51503 0.28472 0.51358 0.29285 0.51510 0.28500 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.309723 0.481322 -0.035198 -0.032346 -0.601668 -0.530755 -0.476004 -0.469392 -0.460844 -0.454843 -0.403069 -0.402135 0.215715 0.200137 0.213840 0.221964 0.214282 0.214785 0.209528 0.204937 0.210140 0.210260 0.201863 0.197459 0.197581 0.194835 0.193619 0.200248 0.193562 0.199899 0.00000 -9.96294965e-01 3.11182216e-01 4.95870403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5323 0.7909 1.2604 2.9371 -86.3333 -73.1904 -71.9584 3.5665 5.7596 -1.5519 -9.1726 3.9703 5.2023 3.5665 5.7596 -1.5519 -37.0845 -1.6874 -3.4567 6.0403 13.4094 19.4895 8.4823 -0.9663 0.3603 -3.5385 -2454.9506 -684.6515 -227.1259 44.3894 63.5490 -10.5946 -10.0582 -3.7870 -0.8821 -491.9957 -402.0017 -155.3302 -6.6359 6.3948 -3.9622 0 -504.4772673 8.518E-9 7.032E-5 -6.8196009,2.9518061,3.8677948,2.6516269,4.2821022,-1.1537961 C01 [X(C11H18O1)] -0.996295 0.3111822 0.4958704 @ -0.000269261 0.000118545 0.000254571 0.000388841 -0.000110401 -0.000132140 -0.000055657 0.000027074 -0.000034471 0.000016589 -0.000040908 0.000041785 -0.000029856 -0.000003115 0.000019713 -0.000034037 0.000043650 0.000008353 -0.000029654 0.000033264 0.000026773 0.000020105 0.000001397 -0.000233613 0.000034129 -0.000000623 0.000007304 -0.000009999 0.000002400 0.000004598 -0.000004948 -0.000003937 0.000010532 -0.000003623 -0.000029368 -0.000008387 0.000020265 -0.000009424 0.000046071 -0.000012905 0.000004479 -0.000051037 0.000031370 -0.000018847 -0.000010476 -0.000025515 0.000026449 -0.000042897 -0.000028409 0.000030223 -0.000034088 0.000024072 0.000027757 0.000006621 -0.000008552 -0.000009235 0.000037329 -0.000029725 0.000025632 -0.000006322 0.000025254 0.000048025 0.000039325 0.000013357 -0.000034705 0.000035552 0.000019361 -0.000041946 0.000000798 0.000006041 -0.000000800 -0.000041785 -0.000013375 0.000023222 -0.000000411 0.000005633 -0.000016909 0.000042428 0.000014159 -0.000033525 0.000029797 -0.000018540 -0.000048628 -0.000018807 -0.000010236 0.000000194 -0.000026662 -0.000034882 -0.000009940 0.000029548 148.1171 AuxInfo=1/0/N:12,11,10,9,7,6,5,8,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s1s2;s3;s4;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000165573 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,5,8,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s1s2;s3;s4;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9358.inp" -scrdir="/scratch/" chk=000165573-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 000165573 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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| 0.000380 0.000070 0.010538 0.003390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.348999e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.4840451897 156 360 156 46 46 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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,7,6,5,8,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s1s2;s3;s4;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520388 0.000000 3.912168 2.529276 0.000000 4.443039 2.950543 1.556717 0.000000 2.574284 1.522518 1.551497 2.558319 0.000000 2.574702 1.523384 3.003110 2.566324 2.558791 0.000000 3.903591 2.516485 2.558369 1.548278 2.980668 1.550242 0.000000 1.511070 1.499006 3.506045 4.127672 2.616889 2.618085 3.498234 0.000000 5.128953 3.908425 1.547764 2.557076 2.564179 4.438703 3.931060 4.858647 0.000000 5.909389 4.392593 2.555032 1.547839 3.930995 3.946244 2.566116 5.385331 2.976849 0.000000 6.445308 5.091201 2.562182 2.996844 3.942456 5.359754 4.436577 5.970090 1.546523 2.552759 0.000000 6.780386 5.312787 2.995894 2.563860 4.435771 5.130182 3.943555 6.352259 2.553692 1.546592 1.547617 0.000000 4.115721 2.778636 1.113812 2.165899 2.173357 3.362247 2.786003 3.299626 2.167492 2.780733 2.795945 3.350724 0.000000 4.650704 3.301601 2.165080 1.114416 2.781565 2.797045 2.168043 4.686662 2.780439 2.167374 3.349556 2.795938 3.072102 0.000000 2.735117 2.169687 2.199497 3.523510 1.106348 3.506763 3.980197 2.712529 2.814628 4.746185 4.255176 5.065362 2.511787 3.801192 0.000000 2.928107 2.154848 2.185067 2.839860 1.109545 2.843762 3.399105 3.441944 2.789640 4.253960 4.226193 4.601428 3.091764 2.605223 1.781668 0.000000 2.923065 2.152349 3.421848 2.851496 2.842810 1.108467 2.186767 3.438967 4.641969 4.273419 5.630544 5.308266 4.056987 2.627459 3.841279 2.678765 0.000000 2.737698 2.170049 3.999592 3.530179 3.505818 1.105319 2.205043 2.713148 5.486051 4.763499 6.353058 6.070427 4.172117 3.818766 4.326736 3.843574 1.781472 0.000000 4.150063 2.814211 2.836354 2.180191 3.397062 2.187556 1.110169 3.340677 4.252893 2.792429 4.602907 4.229019 2.606062 3.086731 4.215750 4.083264 3.100399 2.513944 0.000000 4.740415 3.476550 3.518802 2.188196 3.984743 2.188198 1.107677 4.451975 4.738149 2.796822 5.051062 4.237583 3.798283 2.503278 5.028522 4.224439 2.501264 2.551931 1.779754 0.000000 2.208237 2.254112 4.248357 4.598062 3.569813 2.828211 3.639600 1.098299 5.697429 5.742665 6.660874 6.886270 3.919068 5.230719 3.783223 4.372059 3.757344 2.505644 3.287875 4.441403 0.000000 2.208005 2.253739 3.639695 4.594538 2.826325 3.570872 4.236950 1.098359 4.788201 5.734911 5.898548 6.526404 3.253242 5.224123 2.504529 3.759236 4.369000 3.783540 3.964516 5.270293 1.857872 0.000000 5.222168 4.211275 2.187961 3.518387 2.791250 5.053018 4.739259 4.923972 1.108411 3.984241 2.192128 3.516081 2.505129 3.792338 2.585794 3.112117 5.317415 6.055175 4.939746 5.649147 5.849044 4.618250 0.000000 5.304044 4.184089 2.177649 2.830403 2.785455 4.595664 4.245915 5.338614 1.110812 3.388864 2.182374 2.836442 3.084882 2.594227 3.137371 2.549731 4.529288 5.694238 4.809156 4.929915 6.220965 5.384500 1.779964 0.000000 6.491298 5.003228 3.516055 2.186606 4.737854 4.235302 2.790861 6.045778 3.984172 1.108488 3.515520 2.192324 3.792328 2.504303 5.654429 4.939920 4.441777 4.930327 3.113816 2.563304 6.277742 6.533070 5.034229 4.217777 0.000000 6.068182 4.563502 2.829990 2.179056 4.250197 4.232390 2.792985 5.277304 3.389624 1.110991 2.835381 2.181638 2.596325 3.086060 4.939776 4.813829 4.801314 4.908887 2.558666 3.123628 5.519475 5.529568 4.218740 4.071898 1.779939 0.000000 6.621123 5.274718 2.843483 3.414006 4.268383 5.632115 4.639792 5.905897 2.180176 2.836790 1.109909 2.180018 2.621244 4.044965 4.455649 4.794250 6.095685 6.529495 4.536539 5.317356 6.516199 5.714848 2.502945 3.094891 3.846213 2.667824 0.000000 7.305436 6.024139 3.520636 3.999356 4.748484 6.351607 5.488315 6.916957 2.190388 3.513966 1.107311 2.192190 3.809661 4.166533 4.936963 4.891857 6.527389 7.377286 5.704601 6.061702 7.669299 6.774547 2.532992 2.503316 4.358421 3.846721 1.779792 0.000000 6.983941 5.577953 3.412948 2.844839 4.636374 5.303268 4.266646 6.788145 2.837411 2.180079 2.179933 1.109849 4.045616 2.620820 5.330390 4.532491 5.247560 6.292147 4.794553 4.437741 7.377610 7.043356 3.846404 2.668827 2.502893 3.094263 3.091798 2.498219 0.000000 7.795990 6.307314 3.998408 3.522267 5.488236 6.063699 4.750954 7.262604 3.514813 2.191061 2.192481 1.107320 4.167952 3.809882 6.076719 5.703334 6.288847 6.936521 4.896988 4.918023 7.723052 7.403774 4.358799 3.847960 2.534208 2.502385 2.498501 2.538457 1.779861 0.000000 C11H18O 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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,7,6,5,8,4,3,2,1/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s1s2;s3;s4;s9;s10s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9553546 0.5849749 0.4929091 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= 5646 LenP2D= 19769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.15D-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 -504.221525689357 -504.293780749330 -0.072255059973 -504.469790647034 -0.176009897704 -504.469543316264 0.000247330770 -504.476288671806 -0.006745355541 -504.477227609280 -0.000938937474 -504.477241051239 -0.000013441959 -504.477241692047 -0.000000640808 -504.477256276464 -0.000014584417 -504.477256418849 -0.000000142385 -504.477256407555 0.000000011294 -504.477256428305 -0.000000020750 -504.477256430051 -0.000000001747 -504.477256430086 -0.000000000034 -504.477256430101 -0.000000000015 -504.477256430 15 5.018103449071e+02 -2.669703518658e+03 9.149318721308e+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= 5.44D-15 1.08D-09 XBig12= 1.08D+02 3.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 2.46D+01 9.30D-01. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 1.06D-01 4.88D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 3.63D-05 6.81D-04. 40 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 2.13D-09 4.87D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 8.37D-14 2.88D-08. 1 vectors produced by pass 6 Test12= 5.44D-15 1.08D-09 XBig12= 1.48D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.163 -0.605 109.147 3.317 -0.705 97.572 187.676 -5.580 171.057 2.776 -0.843 184.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1416.800S 2017-09-10T23:29:11.000+02:00 -18.75765 -9.95087 -9.93735 -9.89933 -9.89682 -9.89517 -9.89359 -9.89289 -9.88886 -9.88864 -9.88861 -9.88816 -0.94655 -0.76789 -0.71780 -0.68929 -0.65725 -0.63698 -0.59026 -0.56414 -0.53459 -0.52844 -0.49496 -0.48206 -0.42855 -0.42371 -0.41398 -0.39581 -0.38789 -0.37836 -0.37217 -0.35962 -0.34615 -0.33523 -0.32568 -0.31315 -0.30990 -0.30616 -0.29160 -0.28906 -0.28345 -0.27076 -0.25582 -0.24864 -0.24418 -0.20071 0.03597 0.05235 0.08203 0.09131 0.10247 0.10633 0.10815 0.11143 0.11858 0.12351 0.13756 0.14042 0.14851 0.15070 0.15939 0.16678 0.17738 0.18203 0.18297 0.18946 0.19477 0.19533 0.19935 0.20642 0.21542 0.22642 0.22749 0.23559 0.24008 0.25106 0.26438 0.27012 0.28455 0.29532 0.30764 0.32536 0.33451 0.33782 0.34166 0.34663 0.35429 0.36348 0.37605 0.38597 0.40069 0.41614 0.42463 0.44330 0.45095 0.45680 0.47250 0.48210 0.49303 0.49587 0.50221 0.51497 0.53084 0.54543 0.58297 0.59123 0.61905 0.69828 0.71805 0.74982 0.78641 0.80589 0.82174 0.83359 0.86482 0.87301 0.90381 0.93498 0.93654 0.97273 0.97976 0.99303 1.03350 1.04988 1.05937 1.07563 1.10845 1.12773 1.13730 1.14977 1.16189 1.16730 1.18148 1.18928 1.19194 1.20186 1.22980 1.27241 1.34438 1.41804 1.43940 1.47530 1.54608 1.73380 22.41155 22.50319 22.57570 22.59786 22.61833 22.64384 22.67617 22.67898 22.70077 22.70438 22.71742 41.56047 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.309721 0.481319 -0.035214 -0.032341 -0.601653 -0.530752 -0.475992 -0.469389 -0.460834 -0.454834 -0.403056 -0.402161 0.215721 0.200133 0.213836 0.221958 0.214277 0.214783 0.209523 0.204935 0.210141 0.210262 0.201861 0.197454 0.197580 0.194831 0.193615 0.200247 0.193567 0.199904 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.309721 0.481319 0.180506 0.167792 -0.165859 -0.101692 -0.061535 -0.048986 -0.061519 -0.062423 -0.009194 -0.008690 0.00000 -9.91711623e-01 3.17804115e-01 5.00833765e-01 1.32163041e+02 -6.04756161e-01 1.09146669e+02 3.31692811e+00 -7.04897851e-01 9.75721727e+01 -24.4272 -0.0007 0.0004 0.0005 7.0899 24.1892 74.7815 105.6699 165.4084 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 74.5587 105.6326 165.4031 198.7642 232.3218 307.0601 312.8432 317.5552 337.8680 390.2183 397.6054 423.7971 453.4539 480.4008 508.2005 568.3878 698.6722 745.6431 777.6669 810.7671 836.5078 842.2575 867.7280 871.6502 897.6388 920.4548 942.2149 968.8347 975.8387 1001.6411 1039.0643 1051.2527 1056.2409 1079.0940 1085.0317 1096.4624 1114.5101 1126.1638 1138.3373 1141.4099 1171.9308 1185.8883 1223.5902 1246.1835 1254.3071 1264.5552 1279.1755 1286.1217 1299.3136 1318.5587 1326.3510 1330.2060 1334.3436 1339.9930 1341.7524 1348.5549 1352.0504 1395.7054 1456.1354 1457.7527 1462.4277 1464.1345 1466.7050 1470.4541 1474.1603 1487.5944 2920.8245 2935.6003 2954.3764 2956.1400 2965.2581 2965.7270 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