Gaussian 09 GINC-KIMIK2027 CBGUSER 000239652 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:10,11,5,7,4,8,6,9,3,2,1/E:(1,2)/rA:30ONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s5;s1s7;s2;s9;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2334.inp" -scrdir="/scratch/" chk=000239652.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 000239652 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 8 6 9 23 4 6 12 5 13 14 7 15 16 17 18 8 19 20 21 22 10 11 24 25 26 27 28 29 30 1.4558 1.4413 1.4912 1.4954 1.0253 1.5333 1.543 1.1117 1.533 1.107 1.1069 1.5346 1.1067 1.1058 1.1133 1.1107 1.5314 1.108 1.1044 1.1048 1.1039 1.5354 1.5386 1.1223 1.0943 1.0947 1.0982 1.0947 1.0951 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 9 1 1 1 4 4 6 3 3 3 5 5 13 4 4 4 7 7 15 2 2 2 3 3 17 5 5 5 8 8 19 1 1 1 7 7 21 2 2 2 10 10 11 9 9 9 25 25 26 9 9 9 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 23 23 4 6 12 6 12 12 5 13 14 13 14 14 7 15 16 15 16 16 3 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 11 24 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 113.8247 113.5229 109.6931 110.3283 110.6416 101.9352 107.4687 113.3878 111.0156 111.8867 110.4718 109.2617 109.9629 111.2372 109.7694 106.0424 110.1501 110.2211 110.0313 110.2083 110.119 106.036 108.0802 113.9425 110.0532 108.7845 110.0334 105.9128 110.4213 109.5381 110.7091 109.426 110.2701 106.3867 111.5879 101.7935 108.571 112.4882 111.9295 109.9692 107.6033 113.6649 107.2429 110.544 108.8642 108.7807 111.0495 112.2698 110.7267 107.6301 107.7549 107.2038 111.6938 111.0698 112.0174 107.2062 107.522 107.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 9 9 9 23 23 23 6 6 6 23 23 23 1 1 1 6 6 6 12 12 12 1 1 1 4 4 4 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 2 2 2 11 11 11 24 24 24 2 2 2 10 10 10 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 6 12 7 21 22 3 17 18 3 17 18 10 11 24 10 11 24 5 13 14 5 13 14 5 13 14 2 17 18 2 17 18 2 17 18 7 15 16 7 15 16 7 15 16 8 19 20 8 19 20 8 19 20 1 21 22 1 21 22 1 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 57.7072 178.5831 -63.6451 -57.4114 -177.5991 66.4123 162.7052 -76.258 42.5206 -73.3622 47.6746 166.4532 -173.2187 64.0285 -56.2407 63.1948 -59.558 -179.8272 -55.5456 -178.2314 65.7679 -169.3548 67.9594 -48.0412 63.6869 -58.9989 -174.9995 158.7558 34.5645 -81.0472 -82.2986 153.5101 37.8984 44.2009 -79.9904 164.3979 54.4425 -67.3797 176.0281 175.9666 54.1444 -62.4477 -66.9858 171.192 54.5999 -53.6139 66.9634 -176.0237 68.2159 -171.2068 -54.1939 -175.1474 -54.5701 62.4429 54.5741 168.2584 -67.3314 -66.0702 47.614 172.0243 177.2411 -69.0747 55.3355 171.2079 -68.2423 51.5388 -64.1387 56.4111 176.1922 55.2923 175.8421 -64.3768 -62.2586 178.1088 58.4308 176.6201 56.9875 -62.6905 57.1387 -62.4939 177.8281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 180 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= 5460 NPrTT= 26853 LenC2= 5117 LenP2D= 17299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.83D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00261 0.00285 0.00324 0.00488 0.00554 0.00598 0.01084 0.01811 0.02533 0.02860 0.03760 0.04076 0.04147 0.04309 0.04583 0.04727 0.04895 0.04963 0.05276 0.05407 0.05465 0.05503 0.05553 0.05589 0.05632 0.05969 0.06190 0.07449 0.07878 0.07914 0.07932 0.08156 0.08708 0.08995 0.11412 0.11849 0.11997 0.12307 0.12689 0.14369 0.15766 0.15938 0.15996 0.16005 0.16028 0.16032 0.16784 0.17184 0.18430 0.19384 0.21131 0.23333 0.23629 0.27688 0.28156 0.28275 0.28324 0.28867 0.29232 0.29840 0.31153 0.31412 0.32246 0.32508 0.32638 0.32828 0.32876 0.32959 0.32977 0.33055 0.33193 0.33206 0.33245 0.33650 0.33926 0.34225 0.34275 0.34297 0.34333 0.34527 0.37120 0.39033 0.43709 RFO step: Lambda=-1.94442045D-08. 1 2 0.00090039 0.00000050 0.00000027 0.00000006 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 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 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 2.79794 2.78411 2.79590 2.80991 1.94915 2.91130 2.90683 2.11486 2.92348 2.08859 2.09504 2.92533 2.09845 2.09012 2.10680 2.09227 2.91306 2.09281 2.09381 2.08479 2.10660 2.91489 2.93813 2.09655 2.08816 2.09422 2.08549 2.08854 2.09062 2.09312 1.94564 2.03572 1.94741 1.93415 1.93377 1.84378 1.88743 1.99256 1.89744 1.90592 1.92982 1.89668 1.89153 1.95308 1.91354 1.87746 1.92143 1.90877 1.93001 1.90798 1.92994 1.86470 1.92613 1.99891 1.88954 1.87962 1.89983 1.86710 1.92201 1.91232 1.93829 1.90277 1.90955 1.87809 1.95342 1.83221 1.90761 1.95359 1.91498 1.89970 1.89708 1.99385 1.85419 1.93768 1.89031 1.88643 1.93827 1.93164 1.92590 1.87866 1.90069 1.88720 1.94368 1.93716 1.92762 1.88214 1.88723 1.88394 1.03082 -3.08589 -1.04706 -1.02845 3.13187 1.09660 2.87395 -1.28491 0.79633 -1.16208 0.96224 3.04348 -3.01604 1.09270 -0.98526 1.01363 -1.16082 3.04441 -0.99515 3.13798 1.10262 -3.07404 1.05910 -0.97627 1.07668 -1.07338 -3.10874 2.97898 0.78552 -1.23286 -1.17512 2.91461 0.89623 0.95270 -1.24075 3.02405 0.95086 -1.14578 3.08865 3.06785 0.97121 -1.07754 -1.13368 3.05287 1.00411 -0.93318 1.15961 -3.05118 1.16393 -3.02646 -0.95407 -3.07102 -0.97822 1.09418 0.97653 3.02800 -1.14428 -1.12204 0.92943 3.04034 3.11158 -1.12013 0.99077 3.08765 -1.10998 0.97822 -0.98828 1.09727 -3.09771 1.08023 -3.11741 -1.02920 -0.98221 -3.07939 1.11499 -3.13489 1.05112 -1.03769 1.07744 -1.01974 -3.10854 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 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 0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00006 0.00004 0.00003 0.00007 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00008 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00007 0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00008 -0.00013 -0.00009 0.00008 0.00009 0.00010 0.00001 -0.00001 0.00005 0.00018 0.00016 0.00022 0.00043 0.00043 0.00039 0.00027 0.00028 0.00024 0.00004 0.00008 0.00009 0.00007 0.00012 0.00013 0.00007 0.00011 0.00012 0.00014 0.00009 0.00010 0.00010 0.00005 0.00006 0.00009 0.00004 0.00005 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00007 -0.00005 -0.00001 -0.00001 -0.00004 0.00003 0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00006 -0.00006 -0.00008 -0.00007 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00012 -0.00011 -0.00011 -0.00007 -0.00006 -0.00006 -0.00012 -0.00011 -0.00011 -0.00014 -0.00011 -0.00011 -0.00014 -0.00012 -0.00012 -0.00008 -0.00005 -0.00005 -0.00004 -0.00006 -0.00010 -0.00011 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00002 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0.00000 0.00000 0.00006 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00012 -0.00003 -0.00016 0.00007 0.00003 0.00011 0.00103 0.00098 0.00110 0.00116 0.00111 0.00123 0.00062 0.00072 0.00064 0.00049 0.00058 0.00051 0.00007 0.00010 0.00011 -0.00007 -0.00004 -0.00003 0.00013 0.00015 0.00016 -0.00009 -0.00010 -0.00022 0.00006 0.00004 -0.00007 -0.00007 -0.00008 -0.00019 -0.00007 -0.00001 -0.00001 -0.00008 -0.00002 -0.00002 -0.00012 -0.00006 -0.00006 0.00005 0.00010 0.00013 0.00000 0.00005 0.00008 0.00004 0.00009 0.00012 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00007 -0.00032 -0.00033 -0.00027 -0.00036 -0.00037 -0.00031 -0.00043 -0.00045 -0.00038 -0.00061 -0.00063 -0.00059 -0.00053 -0.00054 -0.00051 -0.00045 -0.00047 -0.00043 2.79791 2.78405 2.79580 2.80984 1.94915 2.91126 2.90685 2.11488 2.92345 2.08862 2.09503 2.92533 2.09845 2.09012 2.10681 2.09226 2.91308 2.09280 2.09380 2.08479 2.10663 2.91485 2.93815 2.09658 2.08814 2.09423 2.08551 2.08854 2.09064 2.09313 1.94560 2.03577 1.94744 1.93419 1.93385 1.84384 1.88744 1.99256 1.89743 1.90577 1.92985 1.89667 1.89156 1.95305 1.91353 1.87744 1.92143 1.90875 1.92998 1.90795 1.93001 1.86472 1.92598 1.99900 1.88949 1.87962 1.89988 1.86718 1.92198 1.91232 1.93829 1.90282 1.90950 1.87811 1.95350 1.83214 1.90759 1.95362 1.91499 1.89966 1.89704 1.99388 1.85432 1.93762 1.89029 1.88641 1.93822 1.93166 1.92587 1.87866 1.90069 1.88725 1.94371 1.93714 1.92762 1.88214 1.88723 1.88392 1.03070 -3.08592 -1.04722 -1.02838 3.13189 1.09672 2.87498 -1.28393 0.79743 -1.16092 0.96335 3.04471 -3.01542 1.09341 -0.98462 1.01412 -1.16024 3.04492 -0.99508 3.13808 1.10272 -3.07410 1.05905 -0.97630 1.07681 -1.07322 -3.10857 2.97888 0.78542 -1.23308 -1.17507 2.91466 0.89616 0.95263 -1.24083 3.02386 0.95079 -1.14579 3.08864 3.06777 0.97119 -1.07756 -1.13380 3.05280 1.00405 -0.93313 1.15971 -3.05105 1.16393 -3.02641 -0.95399 -3.07097 -0.97813 1.09430 0.97653 3.02799 -1.14431 -1.12205 0.92940 3.04029 3.11154 -1.12019 0.99070 3.08733 -1.11031 0.97795 -0.98864 1.09690 -3.09802 1.07979 -3.11785 -1.02958 -0.98282 -3.08001 1.11440 -3.13541 1.05058 -1.03820 1.07699 -1.02020 -3.10898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.003337 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.716010e-08 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 8 6 9 23 4 6 12 5 13 14 7 15 16 17 18 8 19 20 21 22 10 11 24 25 26 27 28 29 30 1.4806 1.4733 1.4795 1.4869 1.0314 1.5406 1.5382 1.1191 1.547 1.1052 1.1086 1.548 1.1105 1.106 1.1149 1.1072 1.5415 1.1075 1.108 1.1032 1.1148 1.5425 1.5548 1.1094 1.105 1.1082 1.1036 1.1052 1.1063 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 6 9 1 1 1 4 4 6 3 3 3 5 5 13 4 4 4 7 7 15 2 2 2 3 3 17 5 5 5 8 8 19 1 1 1 7 7 21 2 2 2 10 10 11 9 9 9 25 25 26 9 9 9 28 28 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 23 23 4 6 12 6 12 12 5 13 14 13 14 14 7 15 16 15 16 16 3 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 11 24 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 111.477 116.6381 111.5783 110.8184 110.7967 105.6409 108.1418 114.1651 108.7154 109.2011 110.5705 108.6717 108.3768 111.9033 109.6376 107.5704 110.0899 109.3647 110.5813 109.3194 110.5776 106.8393 110.3591 114.5292 108.2627 107.6941 108.8525 106.977 110.1229 109.5681 111.0556 109.0207 109.4093 107.6065 111.9225 104.9779 109.2982 111.9323 109.7204 108.8445 108.6948 114.2394 106.2374 111.021 108.3069 108.0843 111.0547 110.6747 110.3458 107.6394 108.9014 108.1284 111.3646 110.9911 110.4445 107.8384 108.13 107.9416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 9 9 9 23 23 23 6 6 6 23 23 23 1 1 1 6 6 6 12 12 12 1 1 1 4 4 4 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 2 2 2 11 11 11 24 24 24 2 2 2 10 10 10 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 6 12 7 21 22 3 17 18 3 17 18 10 11 24 10 11 24 5 13 14 5 13 14 5 13 14 2 17 18 2 17 18 2 17 18 7 15 16 7 15 16 7 15 16 8 19 20 8 19 20 8 19 20 1 21 22 1 21 22 1 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 59.0615 -176.8087 -59.9922 -58.9256 179.4428 62.8307 164.6654 -73.62 45.6266 -66.5824 55.1322 174.3788 -172.8061 62.6069 -56.4514 58.0769 -66.5101 174.4316 -57.018 179.7929 63.1752 -176.1293 60.6817 -55.936 61.6892 -61.4999 -178.1176 170.6827 45.0072 -70.6377 -67.3295 166.9951 51.3501 54.5856 -71.0899 173.2651 54.4801 -65.6482 176.9666 175.7749 55.6465 -61.7386 -64.9553 174.9164 57.5312 -53.4675 66.4407 -174.8197 66.6882 -173.4036 -54.664 -175.9562 -56.048 62.6916 55.9512 173.4918 -65.5624 -64.288 53.2526 174.1984 178.2805 -64.179 56.7669 176.9091 -63.5974 56.0477 -56.6244 62.869 -177.4858 61.8924 -178.6142 -58.969 -56.2762 -176.4358 63.8843 -179.6159 60.2246 -59.4553 61.733 -58.4266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:10,11,5,7,4,8,6,9,3,2,1/E:(1,2)/rA:30ONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s5;s1s7;s2;s9;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.622687 0.000000 1.455823 2.456175 0.000000 2.458476 3.207898 1.533269 0.000000 2.893921 4.594232 2.518961 1.533001 0.000000 2.330100 1.491225 1.542998 2.570992 3.906271 0.000000 2.458966 5.318015 2.912211 2.515094 1.534550 4.270927 0.000000 1.441285 4.834348 2.427316 2.902507 2.517900 3.681436 1.531365 0.000000 4.822986 1.495353 3.802743 4.388772 5.874034 2.497963 6.587273 6.139693 0.000000 6.057483 2.445897 4.858501 5.277237 6.691021 3.809607 7.624543 7.267087 1.535440 0.000000 5.238601 2.539737 4.560431 5.455310 6.898368 3.082455 7.351155 6.645009 1.538580 2.526433 0.000000 2.080165 2.614285 1.111742 2.193057 2.812456 2.212631 3.320032 2.691973 4.098245 4.911174 4.852193 0.000000 3.407348 2.977487 2.167039 1.106955 2.191991 2.879537 3.488526 3.904342 4.074351 4.679271 5.358903 2.515688 0.000000 2.766328 3.557000 2.175999 1.106888 2.173286 2.736193 2.814468 3.335767 4.456303 5.482233 5.465968 3.105813 1.768547 0.000000 3.342783 4.757586 2.829385 2.178890 1.106659 4.302635 2.180089 2.835499 6.143518 6.789862 7.192466 2.671479 2.500770 3.089489 0.000000 3.889111 5.325607 3.480362 2.175816 1.105789 4.724352 2.178297 3.479362 6.488674 7.221944 7.621548 3.833853 2.549709 2.477319 1.767358 0.000000 2.349145 2.193356 2.174106 3.470955 4.626001 1.113345 4.679886 3.765158 2.950144 4.331793 2.962977 2.675964 3.925810 3.608603 4.990753 5.533720 0.000000 2.757486 2.143194 2.188308 2.676455 4.090518 1.110700 4.419426 4.078801 2.637275 4.047000 3.242022 3.113292 3.019100 2.377129 4.718884 4.726666 1.775183 0.000000 2.767219 5.628026 3.349031 2.811718 2.172473 4.448028 1.107959 2.168237 6.735886 7.878694 7.453372 4.027144 3.832737 2.658790 3.089367 2.476822 4.842115 4.327162 0.000000 3.408466 6.319290 3.908103 3.481799 2.184772 5.327737 1.104421 2.176395 7.634329 8.613562 8.407117 4.128309 4.343311 3.830342 2.492872 2.543223 5.696607 5.521213 1.771370 0.000000 1.987160 5.597639 3.302572 3.853490 3.490243 4.308110 2.204525 1.104807 6.803159 8.038812 7.117228 3.644866 4.905807 4.080139 3.882662 4.339814 4.160771 4.604474 2.467689 2.611417 0.000000 2.075856 4.984279 2.724328 3.356784 2.850845 4.059809 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4.823909 3.888819 2.973557 4.365944 3.010160 2.560895 3.865268 3.724141 4.937139 5.611634 0.000000 2.721757 2.107494 2.166254 2.760058 4.182657 1.107183 4.504158 4.095391 2.670826 4.069010 3.314733 3.088739 3.082540 2.503628 4.760378 4.859934 1.785953 0.000000 2.781614 5.615958 3.363791 2.827015 2.184313 4.550581 1.107465 2.171533 6.784439 7.829783 7.631777 4.006940 3.851415 2.653980 3.096258 2.505911 5.053218 4.434343 0.000000 3.444696 6.310097 3.929366 3.508632 2.203741 5.394466 1.107996 2.176959 7.666501 8.569102 8.518230 4.097280 4.376879 3.845099 2.503211 2.571082 5.819173 5.604622 1.787864 0.000000 2.056163 5.747123 3.356046 3.902008 3.506689 4.460728 2.205407 1.103221 6.983021 8.199555 7.395211 3.652745 4.947790 4.114627 3.854178 4.363305 4.409250 4.689180 2.493678 2.568752 0.000000 2.121043 5.032726 2.713651 3.334638 2.820573 4.072087 2.186026 1.114765 6.442593 7.434784 6.977233 2.464212 4.151365 4.014204 2.656169 3.840098 4.133701 4.664631 3.094455 2.493300 1.803960 0.000000 4.019157 1.031447 2.762532 3.544188 4.759149 2.091735 5.591268 5.060230 2.089270 2.662214 2.838856 2.532988 3.163671 4.139197 4.662705 5.525339 2.495339 2.983013 6.067751 6.496165 5.938134 4.962556 0.000000 4.996658 2.089119 4.019326 4.289123 5.834565 2.716742 6.571833 6.316952 1.109445 2.164537 2.172361 4.587870 3.959820 4.103579 6.256326 6.309389 3.302997 2.396329 6.550478 7.648836 7.023525 6.712420 2.964817 0.000000 7.073970 3.432995 5.872105 6.113468 7.564444 4.690671 8.560898 8.305176 2.196590 1.105006 2.785510 6.054744 5.434614 6.193181 7.715816 7.980443 5.138653 4.764282 8.720598 9.565140 9.123473 8.457879 3.696592 2.526690 0.000000 6.421233 2.751354 5.127340 5.537631 6.840497 4.180516 7.879599 7.517421 2.194192 1.108215 2.831324 4.996510 4.823206 5.930800 6.757457 7.376935 4.568640 4.661311 8.255938 8.797702 8.402569 7.453080 2.513969 3.094623 1.786432 0.000000 6.230036 2.683287 4.860325 4.789417 6.131109 4.055159 7.305386 7.270971 2.186533 1.103596 3.513894 4.990337 3.935642 4.990165 6.230509 6.442961 4.806124 4.229703 7.535924 8.243624 8.203518 7.387810 2.959885 2.496120 1.796953 1.790851 0.000000 4.844540 2.818186 4.332102 5.350793 6.761711 2.830348 7.093611 6.286781 2.211532 3.521382 1.105209 4.705678 5.367249 5.346403 7.052640 7.543960 2.428797 2.903357 7.177472 8.140080 6.755016 6.555604 3.203935 2.538076 3.811012 3.839940 4.369535 0.000000 6.388814 3.501749 5.617028 6.368576 7.865437 4.114975 8.440125 7.807568 2.207633 2.816904 1.106311 5.928868 6.107443 6.338069 8.124478 8.516731 4.026338 4.103730 8.514491 9.500795 8.380113 8.045437 3.842431 2.511505 2.595556 3.209584 3.817158 1.787322 0.000000 5.704633 2.861837 4.881191 5.877812 7.235022 3.558425 7.810552 7.015825 2.201661 2.802927 1.107632 4.883590 5.627633 6.144744 7.278860 8.021564 3.285961 4.025508 8.103248 8.790911 7.638918 7.028054 2.733188 3.098954 3.119710 2.628471 3.825480 1.791701 1.790454 0.000000 2.6324370 0.4427685 0.3951882 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= 147 147 147 147 147 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= 5460 NPrTT= 26853 LenC2= 5107 LenP2D= 17266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.01D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.377647473646 -483.462249989138 -0.084602515492 -483.648623725078 -0.186373735940 -483.649987521914 -0.001363796836 -483.653557743977 -0.003570222063 -483.653636559757 -0.000078815780 -483.653647389841 -0.000010830084 -483.653480766817 0.000166623024 -483.653480950598 -0.000000183781 -483.653481008796 -0.000000058198 -483.653481046885 -0.000000038089 -483.653481050049 -0.000000003165 -483.653481050180 -0.000000000131 -483.653481050188 -0.000000000008 -483.653481050187 0.000000000001 -483.653481050 15 4.814166781150e+02 -2.442338975429e+03 8.190508361573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.69022942e-02 -2.62624476e-01 -4.85758537e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005239950 0.012927889 0.004512976 0.000141168 0.018120442 -0.008997598 0.008934162 0.014927520 -0.000758314 0.005905524 -0.006996676 -0.005592294 -0.004172467 -0.003347096 -0.007133218 0.002398269 -0.013291590 -0.000088996 -0.008357687 0.001909788 -0.000320387 -0.006357132 0.009719409 0.004719860 -0.002515791 -0.007803151 -0.002955220 -0.001031378 0.001038316 -0.007601217 0.000536773 0.005919164 -0.001569615 0.003488562 -0.003984534 -0.002409065 0.000544623 -0.000650353 0.001405273 -0.000226595 0.002365255 0.002736072 0.000535323 -0.001370117 0.002166495 -0.000565453 -0.000179641 -0.000540150 -0.001680891 -0.001667902 0.000865024 -0.000083788 -0.004930051 -0.000570494 0.001645116 0.000314377 0.000688949 -0.002003163 -0.001228231 0.001543909 -0.006965259 -0.004301897 0.000715071 -0.004836276 -0.006378768 0.001978346 0.001746464 -0.004844929 0.003485565 0.000090647 -0.005990225 0.006226779 0.006901975 0.002579026 -0.002266778 0.001360875 -0.003335818 0.007998252 -0.003284568 -0.000924056 -0.002680657 -0.004271203 0.005504375 0.002006045 0.006557669 0.002746968 -0.003129454 0.000324548 -0.006847493 0.005564842 0.018120442 0.005167464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -483.659914671055 -483.659928621682 -0.000013950626 -483.659928556727 0.000000064955 -483.659928693845 -0.000000137118 -483.659928698959 -0.000000005114 -483.659928699898 -0.000000000939 -483.659928699943 -0.000000000045 -483.659928699934 0.000000000008 -483.659928700 8 4.810984725075e+02 -2.433794530045e+03 8.149556186640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 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 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 -18.746846 -13.971849 -9.935581 -9.931373 -9.923403 -9.907897 -9.889448 -9.888907 -9.880008 -9.877865 -9.876997 -0.917859 -0.815079 -0.713654 -0.703191 -0.669772 -0.612145 -0.599799 -0.565809 -0.531556 -0.520439 -0.494030 -0.429726 -0.425532 -0.403416 -0.396515 -0.389486 -0.384935 -0.374861 -0.365507 -0.350443 -0.335871 -0.332626 -0.324334 -0.309706 -0.309186 -0.293808 -0.290484 -0.285168 -0.282288 -0.270557 -0.243092 -0.190624 -0.161164 0.058734 0.081082 0.099779 0.102838 0.106796 0.111861 0.115205 0.121232 0.124494 0.134549 0.142975 0.150477 0.156703 0.159218 0.163266 0.169271 0.178833 0.186405 0.188813 0.193911 0.198888 0.206955 0.208439 0.212870 0.216444 0.226051 0.230698 0.239531 0.252986 0.267735 0.280732 0.287528 0.293606 0.294560 0.302503 0.312610 0.334715 0.337701 0.340505 0.353232 0.358577 0.370239 0.381801 0.388489 0.395208 0.420469 0.426489 0.440250 0.450793 0.466642 0.476619 0.500219 0.512789 0.522506 0.560372 0.590380 0.645200 0.691104 0.743301 0.769867 0.797411 0.832706 0.880097 0.894015 0.914381 0.927219 0.942971 0.960422 0.981375 0.996270 1.005382 1.029992 1.032092 1.044892 1.063981 1.070031 1.103868 1.108948 1.114469 1.127320 1.133780 1.156065 1.174709 1.211248 1.225059 1.232013 1.263140 1.293964 1.316181 1.407330 1.472661 1.538997 1.776294 22.459182 22.515045 22.561032 22.597281 22.633655 22.646007 22.660075 22.666877 22.682135 31.518201 41.564431 29.117858 22.049096 15.959312 15.959315 15.961167 15.957668 15.958528 15.957751 15.957119 15.956624 15.956941 2.417793 1.728669 1.474689 1.436984 1.529306 1.363912 1.548875 1.506861 1.522170 1.282435 1.213962 1.228921 1.124495 1.141132 1.171636 1.106610 1.113818 1.086268 1.311826 1.198727 1.089365 1.147639 1.221166 1.418313 1.319196 1.212824 1.217931 1.181188 1.155177 1.457887 1.927285 2.192915 1.707881 1.722600 1.317515 1.234248 1.054871 1.084681 1.100795 1.057225 1.172134 1.136772 1.154892 1.371726 1.350385 1.183840 0.968658 1.386327 1.333839 1.323846 1.189502 1.187139 1.173377 1.151734 1.252013 1.244973 1.303099 1.377259 1.295724 1.596222 1.449492 1.459091 1.498693 1.323322 1.499188 1.368711 1.775300 1.531889 1.463554 1.641401 1.093532 1.892344 1.837976 1.449604 1.645797 1.870629 1.959302 1.981474 1.947947 2.371562 2.116408 2.280058 2.387119 2.282158 2.226443 2.161245 2.111777 1.676123 2.079701 1.862767 2.032886 2.294369 2.459755 2.488485 2.785321 2.877718 2.997184 2.887443 3.004048 2.891626 3.132985 3.040465 3.002802 2.896696 2.848023 2.687747 2.844496 2.841579 2.623625 2.605805 2.612071 2.668478 2.619717 2.656447 2.638946 2.787340 2.649840 2.749043 2.794518 2.622270 2.971473 2.698366 2.839055 2.920815 3.614565 5.191287 57.413513 57.414841 57.414483 57.400751 57.397498 57.380462 57.387575 57.381782 57.375069 80.073375 105.844897 4.810984725075D+02 PT883.300S Sun Feb 4 13:18:47 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.264384 -0.297680 0.023073 -0.407964 -0.431431 -0.465485 -0.374189 -0.319024 -0.054258 -0.718835 -0.702316 0.190317 0.227141 0.197110 0.199323 0.218688 0.226713 0.211810 0.206144 0.196394 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13241 0.85935 0.94540 0.91861 0.97803 1.14646 1.27987 0.19707 0.37122 0.44034 1.15936 0.83102 0.83185 0.76427 0.94454 0.95720 1.14107 0.16345 0.17286 0.33883 1.17449 0.81397 0.74509 0.53678 0.83291 0.82905 0.86800 -0.00377 0.09295 0.08610 1.17428 0.81424 0.72562 0.60469 0.87536 0.92150 0.87040 0.08486 0.21033 0.11357 1.17430 0.81426 0.72237 0.62924 0.86229 0.88372 0.90730 0.08191 0.13638 0.21022 1.17432 0.81417 0.73073 0.65775 0.83480 0.86144 0.93909 0.06528 0.12405 0.24734 1.17429 0.81429 0.72613 0.60505 0.89247 0.90026 0.86859 0.14834 0.15799 0.08481 1.17443 0.81417 0.74594 0.60537 0.73103 0.93455 0.91131 0.06696 0.20038 0.12649 1.17441 0.81421 0.73541 0.52326 0.79839 0.88715 0.88300 0.02915 0.09037 0.11437 1.17426 0.81429 0.72592 0.69083 0.90775 0.88381 0.91172 0.20657 0.17192 0.21524 1.17428 0.81434 0.72654 0.68045 0.90303 0.90959 0.88790 0.20224 0.21853 0.17005 0.51526 0.31950 0.51013 0.25860 0.51144 0.29597 0.51297 0.29645 0.51527 0.26644 0.51272 0.27156 0.51426 0.27428 0.51205 0.27940 0.51219 0.29423 0.51735 0.26724 0.51373 0.31453 0.50654 0.25924 0.51824 0.27545 0.51047 0.28334 0.50996 0.29381 0.50964 0.25437 0.51248 0.25476 0.50980 0.27897 0.50955 0.29139 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.268762 -0.304449 0.024433 -0.394854 -0.421995 -0.448961 -0.372215 -0.310648 -0.049736 -0.702310 -0.686945 0.165239 0.231273 0.192598 0.190584 0.218294 0.215727 0.211461 0.208556 0.193582 0.215407 0.171742 0.234224 0.206302 0.206188 0.196230 0.235984 0.232761 0.211226 0.199062 0.00000 2.58517879e-03 -4.59808271e-01 -2.97845157e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0066 -1.1687 -0.0757 1.1712 -62.5461 -70.8986 -71.0015 1.6862 0.6140 -3.8409 5.6026 -2.7498 -2.8528 1.6862 0.6140 -3.8409 -25.7936 6.4198 -6.6212 -2.1915 4.2264 1.6802 -6.3243 0.7290 -1.2336 -2.1757 -3097.9919 -316.6847 -420.1328 35.3534 28.3461 36.2391 -100.7690 73.2830 -95.2837 -585.8795 -594.4172 -119.7120 -41.8066 28.1865 10.9958 0 -483.6599287 6.733E-9 8.048E-6 4.1654175,-2.0444378,-2.1209798,1.2536266,0.4565212,-2.8555921 C01 [X(C9H19N1O1)] 0.0025852 -0.4598083 -0.0297845 @ -0.000010475 -0.000010757 0.000017276 -0.000008653 -0.000002002 -0.000003608 -0.000028382 0.000009710 -0.000007868 -0.000000852 0.000008453 0.000008093 -0.000001506 -0.000001112 -0.000008532 0.000015728 0.000009000 0.000007363 -0.000011099 0.000005645 -0.000006007 0.000026024 0.000004875 -0.000020336 -0.000020513 -0.000001707 -0.000002485 -0.000002983 0.000003919 0.000004545 0.000005645 0.000000662 0.000005641 0.000012848 -0.000006251 0.000002859 0.000002820 -0.000003643 0.000000110 -0.000004498 -0.000000115 0.000003053 0.000000307 0.000004675 0.000003058 0.000005797 0.000004081 0.000000522 -0.000001900 -0.000003179 0.000000057 0.000004136 -0.000009155 -0.000004354 0.000000490 -0.000002066 0.000001577 0.000004807 0.000001126 0.000009996 0.000007394 -0.000001051 0.000007553 0.000002862 -0.000009116 0.000009488 -0.000005930 -0.000008547 -0.000000551 0.000012485 0.000011104 -0.000008853 -0.000010810 0.000003316 -0.000000402 0.000004391 0.000000394 -0.000001995 -0.000007168 0.000004538 -0.000009695 0.000004632 -0.000004354 -0.000002905 0.000005550 -0.000003833 -0.000002040 -0.000001146 -0.000004608 -0.000001560 138.1024 AuxInfo=1/0/N:10,11,5,7,4,8,6,9,3,2,1/E:(1,2)/rA:30ONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s5;s1s7;s2;s9;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000239652 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:10,11,5,7,4,8,6,9,3,2,1/E:(1,2)/rA:30ONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s5;s1s7;s2;s9;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2890.inp" -scrdir="/scratch/" chk=000239652-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 000239652 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000220 0.000054 0.046421 0.019114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.873374e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.0805337479 148 340 148 44 44 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 0 138.1024 AuxInfo=1/0/N:10,11,5,7,4,8,6,9,3,2,1/E:(1,2)/rA:30ONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s5;s1s7;s2;s9;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.724662 0.000000 1.480604 2.477639 0.000000 2.487041 3.098167 1.540593 0.000000 2.939781 4.510709 2.538027 1.547038 0.000000 2.405495 1.479526 1.538229 2.584530 3.935570 0.000000 2.498543 5.314450 2.936363 2.536714 1.548018 4.348538 0.000000 1.473286 4.901819 2.441326 2.917720 2.532708 3.749266 1.541527 0.000000 4.927291 1.486939 3.838357 4.346890 5.843188 2.524423 6.628155 6.224814 0.000000 6.169435 2.461825 4.896798 5.153853 6.566053 3.835675 7.591560 7.336817 1.542492 0.000000 5.400851 2.554731 4.605780 5.470005 6.924110 3.132086 7.478876 6.793537 1.554792 2.552884 0.000000 2.115782 2.683908 1.119136 2.175391 2.781127 2.179669 3.300167 2.676183 4.152006 5.006209 4.856633 0.000000 3.430411 2.770896 2.164534 1.105236 2.211461 2.828090 3.513429 3.918371 3.946551 4.455931 5.260221 2.497814 0.000000 2.746735 3.452061 2.163203 1.108646 2.185228 2.787812 2.815633 3.322229 4.437723 5.356913 5.551128 3.085215 1.786179 0.000000 3.368388 4.654852 2.822484 2.183045 1.110453 4.270647 2.183317 2.823880 6.076892 6.657823 7.131013 2.604129 2.520732 3.098571 0.000000 3.937709 5.204162 3.503098 2.195380 1.106046 4.764630 2.196197 3.499137 6.432565 7.025662 7.642485 3.802591 2.575270 2.516043 1.779899 0.000000 2.490172 2.191235 2.156741 3.507397 4.680851 1.114869 4.823909 3.888819 2.973557 4.365944 3.010160 2.560895 3.865268 3.724141 4.937139 5.611634 0.000000 2.721756 2.107495 2.166254 2.760057 4.182656 1.107182 4.504157 4.095390 2.670827 4.069011 3.314734 3.088739 3.082541 2.503628 4.760378 4.859934 1.785952 0.000000 2.781614 5.615958 3.363791 2.827015 2.184313 4.550581 1.107465 2.171533 6.784439 7.829783 7.631778 4.006940 3.851415 2.653980 3.096257 2.505911 5.053218 4.434343 0.000000 3.444696 6.310097 3.929367 3.508632 2.203741 5.394466 1.107996 2.176959 7.666501 8.569102 8.518230 4.097280 4.376879 3.845098 2.503210 2.571082 5.819173 5.604622 1.787864 0.000000 2.056163 5.747123 3.356046 3.902008 3.506689 4.460727 2.205407 1.103221 6.983021 8.199555 7.395211 3.652745 4.947790 4.114626 3.854177 4.363305 4.409250 4.689179 2.493677 2.568752 0.000000 2.121043 5.032726 2.713651 3.334638 2.820573 4.072086 2.186026 1.114764 6.442593 7.434783 6.977234 2.464212 4.151365 4.014203 2.656168 3.840098 4.133701 4.664630 3.094454 2.493300 1.803959 0.000000 4.019157 1.031447 2.762531 3.544188 4.759149 2.091736 5.591268 5.060229 2.089269 2.662214 2.838857 2.532988 3.163671 4.139197 4.662705 5.525338 2.495339 2.983014 6.067751 6.496165 5.938134 4.962556 0.000000 4.996658 2.089119 4.019326 4.289123 5.834564 2.716742 6.571833 6.316952 1.109446 2.164537 2.172362 4.587870 3.959820 4.103579 6.256326 6.309389 3.302997 2.396330 6.550478 7.648836 7.023525 6.712419 2.964817 0.000000 7.073970 3.432995 5.872105 6.113468 7.564444 4.690672 8.560898 8.305175 2.196590 1.105006 2.785510 6.054744 5.434615 6.193181 7.715817 7.980443 5.138653 4.764282 8.720598 9.565140 9.123473 8.457879 3.696592 2.526689 0.000000 6.421233 2.751354 5.127340 5.537630 6.840497 4.180516 7.879598 7.517420 2.194192 1.108215 2.831324 4.996509 4.823206 5.930801 6.757458 7.376935 4.568640 4.661311 8.255938 8.797702 8.402568 7.453080 2.513969 3.094623 1.786433 0.000000 6.230036 2.683287 4.860325 4.789416 6.131109 4.055159 7.305386 7.270971 2.186533 1.103596 3.513895 4.990337 3.935642 4.990165 6.230509 6.442961 4.806123 4.229704 7.535924 8.243624 8.203518 7.387810 2.959885 2.496119 1.796953 1.790851 0.000000 4.844539 2.818185 4.332101 5.350793 6.761709 2.830348 7.093610 6.286781 2.211531 3.521382 1.105209 4.705678 5.367249 5.346403 7.052640 7.543959 2.428796 2.903357 7.177472 8.140079 6.755016 6.555603 3.203935 2.538076 3.811011 3.839939 4.369534 0.000000 6.388814 3.501749 5.617028 6.368577 7.865437 4.114976 8.440125 7.807568 2.207633 2.816904 1.106311 5.928868 6.107444 6.338069 8.124478 8.516731 4.026338 4.103731 8.514492 9.500795 8.380113 8.045437 3.842431 2.511506 2.595556 3.209584 3.817159 1.787322 0.000000 5.704633 2.861837 4.881190 5.877812 7.235021 3.558426 7.810552 7.015825 2.201660 2.802927 1.107632 4.883590 5.627633 6.144744 7.278861 8.021564 3.285961 4.025509 8.103249 8.790911 7.638918 7.028054 2.733188 3.098955 3.119709 2.628471 3.825480 1.791701 1.790454 0.000000 C9H19NO 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 0 138.1024 AuxInfo=1/0/N:10,11,5,7,4,8,6,9,3,2,1/E:(1,2)/rA:30ONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s3;s5;s1s7;s2;s9;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6324372 0.4427685 0.3951882 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= 5460 NPrTT= 26853 LenC2= 5107 LenP2D= 17266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.01D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.394868615313 -483.476449361331 -0.081580746018 -483.654963822666 -0.178514461335 -483.655884293442 -0.000920470777 -483.659813370145 -0.003929076703 -483.659910048392 -0.000096678247 -483.659921386213 -0.000011337821 -483.659921960811 -0.000000574598 -483.659922126711 -0.000000165901 -483.659922171482 -0.000000044771 -483.659922199695 -0.000000028212 -483.659922201120 -0.000000001426 -483.659922201209 -0.000000000088 -483.659922201190 0.000000000018 -483.659922201202 -0.000000000012 -483.659922201 15 4.810984863380e+02 -2.433794562567e+03 8.149556202801e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 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= 11026 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454450. 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= 11026 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= 4.92D-15 1.08D-09 XBig12= 9.44D+01 2.04D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.92D-15 1.08D-09 XBig12= 9.39D+00 3.47D-01. 90 vectors produced by pass 2 Test12= 4.92D-15 1.08D-09 XBig12= 1.83D-02 1.16D-02. 90 vectors produced by pass 3 Test12= 4.92D-15 1.08D-09 XBig12= 3.33D-06 2.04D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.08D-09 XBig12= 1.49D-10 9.44D-07. 3 vectors produced by pass 5 Test12= 4.92D-15 1.08D-09 XBig12= 5.27D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.159 -2.138 99.694 0.918 0.442 89.215 171.431 -4.367 154.991 2.113 3.781 156.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1112.700S Sun Feb 4 13:23:42 2018 -18.74685 -13.97186 -9.93559 -9.93137 -9.92340 -9.90790 -9.88946 -9.88891 -9.88002 -9.87786 -9.87699 -0.91786 -0.81508 -0.71366 -0.70319 -0.66977 -0.61214 -0.59980 -0.56581 -0.53156 -0.52044 -0.49403 -0.42972 -0.42553 -0.40341 -0.39651 -0.38949 -0.38493 -0.37486 -0.36551 -0.35044 -0.33587 -0.33263 -0.32433 -0.30971 -0.30919 -0.29381 -0.29048 -0.28517 -0.28229 -0.27056 -0.24309 -0.19063 -0.16117 0.05874 0.08109 0.09978 0.10284 0.10679 0.11187 0.11521 0.12123 0.12449 0.13454 0.14297 0.15048 0.15671 0.15923 0.16326 0.16927 0.17883 0.18640 0.18881 0.19392 0.19889 0.20696 0.20844 0.21287 0.21644 0.22605 0.23070 0.23953 0.25297 0.26774 0.28073 0.28752 0.29361 0.29456 0.30249 0.31261 0.33470 0.33770 0.34050 0.35325 0.35861 0.37025 0.38179 0.38849 0.39522 0.42045 0.42651 0.44027 0.45080 0.46664 0.47666 0.50022 0.51279 0.52246 0.56038 0.59039 0.64519 0.69108 0.74331 0.76988 0.79740 0.83272 0.88011 0.89402 0.91437 0.92722 0.94297 0.96043 0.98137 0.99626 1.00539 1.02998 1.03209 1.04490 1.06398 1.07003 1.10386 1.10895 1.11447 1.12732 1.13378 1.15606 1.17470 1.21125 1.22506 1.23201 1.26314 1.29397 1.31619 1.40733 1.47268 1.53897 1.77630 22.45918 22.51505 22.56104 22.59728 22.63366 22.64602 22.66008 22.66688 22.68213 31.51819 41.56443 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.268755 -0.304631 0.024367 -0.395008 -0.422199 -0.448879 -0.371983 -0.310663 -0.049435 -0.702339 -0.686858 0.165305 0.231344 0.192657 0.190638 0.218314 0.215677 0.211467 0.208502 0.193543 0.215405 0.171734 0.234225 0.206273 0.206171 0.196197 0.235982 0.232725 0.211201 0.199022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.268755 -0.070406 0.189672 0.028994 -0.013247 -0.021735 0.030062 0.076476 0.156838 -0.063989 -0.043910 0.00000 -1.96519480e-02 3.03529585e-01 3.46132961e-01 1.32159126e+02 -2.13794811e+00 9.96940246e+01 9.17803288e-01 4.41532036e-01 8.92146214e+01 -11.9377 -8.1182 -0.0010 -0.0010 -0.0007 4.9863 36.6558 46.8576 68.0783 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 34.1751 46.7924 67.9496 137.9519 155.9213 204.4607 224.6523 232.3552 250.4366 273.6391 317.4277 379.9662 403.9476 437.0593 445.3671 475.5836 497.7181 570.5932 658.5768 786.9620 821.9164 824.0376 837.1663 860.0320 893.4923 910.3453 926.1774 937.1429 957.9519 982.8866 1022.2678 1048.2833 1080.4930 1089.3900 1099.8505 1122.5385 1130.9687 1164.5164 1174.2620 1181.8036 1195.5823 1233.2909 1249.2089 1261.6208 1297.2163 1303.8826 1312.3215 1327.5693 1333.9523 1340.6617 1356.5314 1363.2220 1369.0130 1376.8488 1388.8195 1446.2340 1447.0689 1457.0174 1458.8219 1462.7196 1464.0194 1469.7827 1479.0659 1483.2113 1485.6761 2877.5615 2907.6035 2920.2532 2965.4795 2966.6229 2972.1295 2978.1162 2981.9957 2983.8717 3022.3643 3034.8215 3046.3620 3059.7234 3059.9143 3068.7726 3070.0306 3072.2986 3093.9035 3409.0227 2.9541 2.9301 3.2236 2.6464 2.7489 1.0432 2.3825 2.1032 1.3121 2.4304 1.7545 2.4636 2.6857 2.2611 3.1160 2.6659 2.3167 1.9409 1.5601 2.7681 1.8771 1.7296 2.6992 2.7171 1.5657 1.2520 1.6405 1.6143 2.0485 1.4763 2.4519 2.1674 1.4991 2.2212 2.7701 2.2398 2.1094 1.5295 2.1367 1.7052 1.7808 1.5436 1.2588 1.2111 1.2283 1.2531 1.3673 1.2608 1.3813 1.4138 1.3570 1.3769 1.3222 1.4538 1.2348 1.1589 1.0972 1.0869 1.0877 1.0520 1.0512 1.0939 1.0726 1.0711 1.0689 1.0818 1.0681 1.0692 1.0637 1.0357 1.0479 1.0732 1.0611 1.0625 1.0915 1.0971 1.1007 1.0996 1.0994 1.0955 1.0974 1.0995 1.1000 1.0736 0.0020 0.0038 0.0088 0.0297 0.0394 0.0257 0.0708 0.0669 0.0485 0.1072 0.1042 0.2096 0.2582 0.2545 0.3642 0.3553 0.3381 0.3723 0.3987 1.0100 0.7471 0.6920 1.1146 1.1841 0.7364 0.6113 0.8291 0.8353 1.1076 0.8403 1.5097 1.4033 1.0312 1.5531 1.9743 1.6629 1.5897 1.2220 1.7359 1.4032 1.4998 1.3833 1.1573 1.1358 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