Gaussian 09 GINC-KIMIK2025 CBGUSER 000156282 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,10,11,8,12,5,6,9,7,4,3,2,1/CRV:5.3,11.1/rA:28OOO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s2s6;s5;s9s10;s1s3;s12;s5;s6;s7;s8;s8;s9;s10;s10;s4;s11;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14885.inp" -scrdir="/scratch/" chk=000156282.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 000156282 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 7 12 9 25 12 5 6 22 7 10 14 8 9 15 8 16 17 18 11 19 11 20 21 23 24 13 26 27 28 1.4243 1.3666 1.4273 0.9723 1.2236 1.4707 1.4698 1.021 1.5321 1.538 1.095 1.5298 1.5412 1.0952 1.5339 1.0968 1.0966 1.0954 1.5342 1.0966 1.5343 1.0964 1.0978 1.096 1.097 1.4986 1.0928 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 6 4 4 4 7 7 10 4 4 4 8 8 9 1 1 1 5 5 8 6 6 6 7 7 17 2 2 2 6 6 11 5 5 5 11 11 20 9 9 9 10 10 23 1 1 3 12 12 12 26 26 27 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 25 6 22 22 7 10 14 10 14 14 8 9 15 9 15 15 5 8 16 8 16 16 7 17 18 17 18 18 6 11 19 11 19 19 11 20 21 20 21 21 10 23 24 23 24 24 3 13 13 26 27 28 27 28 28 115.7143 107.5588 103.4863 108.8964 108.9585 101.5581 108.5136 110.502 113.0257 112.5975 110.2643 101.3391 110.2495 110.3644 112.4294 111.9497 110.2098 110.2173 109.7797 108.4916 105.0044 111.235 112.0875 104.2873 108.959 111.7164 112.3136 111.6051 107.9591 109.5665 109.955 106.1831 113.0929 109.5554 108.2464 112.8195 109.9928 109.0086 109.2577 108.9085 106.6596 112.2214 110.8894 108.8605 109.4156 108.3782 106.8994 126.1446 109.8023 124.053 109.7973 109.8136 109.3694 110.657 108.5814 108.5895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 25 25 25 6 6 6 22 22 22 5 5 5 22 22 22 4 4 4 10 10 10 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 9 9 9 15 15 15 4 4 4 8 8 8 15 15 15 1 1 1 5 5 5 16 16 16 2 2 2 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 3 3 3 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 12 12 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 8 16 3 13 6 11 19 7 10 14 7 10 14 8 9 15 8 9 15 1 8 16 1 8 16 1 8 16 11 20 21 11 20 21 11 20 21 7 17 18 7 17 18 7 17 18 2 11 19 2 11 19 2 11 19 6 17 18 6 17 18 6 17 18 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 26 27 28 26 27 28 177.0376 61.8473 -60.9468 -0.0126 179.9814 -57.0795 178.0379 61.152 -46.7364 72.572 -166.4195 69.0629 -171.6287 -50.6202 48.4571 -70.8016 167.2133 -67.2982 173.4432 51.458 -92.0036 26.1645 147.6178 151.9515 -89.8804 31.5729 26.1824 144.3505 -94.1961 -58.7006 179.033 62.4174 53.1326 -69.1338 174.2506 -179.8556 57.878 -58.7377 -30.2338 89.8821 -150.925 87.4545 -152.4297 -33.2368 -147.8449 -27.7291 91.4638 -68.6986 54.3464 175.1883 179.03 -57.9249 62.917 53.3779 176.4229 -62.7352 120.9451 3.1111 -118.2892 2.4814 -115.3526 123.2471 -118.4122 123.7537 2.3535 85.4591 -37.2427 -154.5764 -37.3705 -160.0723 82.594 -158.9522 78.346 -38.9877 39.7537 163.2848 -80.491 162.432 -74.037 42.1873 -81.4212 42.1098 158.3341 60.8754 -61.0097 179.923 -119.1304 118.9844 -0.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 29721 LenC2= 5575 LenP2D= 19338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.35D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00310 0.00463 0.00831 0.01022 0.01223 0.01798 0.02134 0.02226 0.02608 0.03037 0.03582 0.04002 0.04063 0.04440 0.04774 0.04783 0.05056 0.05255 0.05282 0.05552 0.05908 0.06197 0.06242 0.06602 0.06885 0.06944 0.07287 0.07401 0.07557 0.07950 0.08078 0.08426 0.08500 0.09037 0.09390 0.11075 0.12202 0.13883 0.14910 0.15973 0.16089 0.16504 0.16774 0.18611 0.21530 0.24479 0.24910 0.25225 0.25676 0.26306 0.26864 0.27413 0.28600 0.29428 0.29850 0.31667 0.32361 0.33399 0.33888 0.33953 0.34040 0.34091 0.34116 0.34166 0.34233 0.34248 0.34300 0.34351 0.34494 0.34511 0.34856 0.41774 0.44355 0.45435 0.52069 0.53341 0.90661 RFO step: Lambda=-7.14415291D-08. 1 2 3 0.00187016 0.00000245 0.00000000 0.00000212 0.00000021 0.00000021 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 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 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 2.83538 2.65033 2.77399 1.89698 2.36468 2.83947 2.84316 1.94874 2.93988 2.92867 2.08296 2.95334 2.94270 2.08339 2.94260 2.08420 2.08623 2.08527 2.93092 2.08680 2.93722 2.09073 2.08874 2.08672 2.09415 2.86041 2.08557 2.08622 2.07735 2.03379 1.80705 1.77704 1.94495 1.95211 1.82648 1.87733 1.93403 1.94057 1.94228 1.93909 1.84166 1.81848 1.92565 1.97924 1.97929 1.91117 1.84859 1.93251 1.87977 1.82796 1.99660 1.97479 1.81629 1.93057 1.97414 1.91199 1.95343 1.87738 1.87756 1.94201 1.84983 1.92473 1.93570 1.93218 1.94495 1.92295 1.87916 1.92555 1.91542 1.87386 1.94822 1.89275 1.90900 1.92552 1.92170 1.86452 2.14847 1.92610 2.20859 1.92562 1.92100 1.91441 1.87244 1.91690 1.91307 -2.80118 1.50985 -0.65769 -0.01713 3.11603 0.66832 -1.44167 2.73994 -0.75045 1.31480 -2.84571 1.33313 -2.88480 -0.76212 0.72068 -1.36842 2.86493 -1.35782 2.83626 0.78643 -1.54926 0.49446 2.66641 2.71217 -1.52729 0.64465 0.54047 2.58419 -1.52705 -1.00611 3.13362 1.09522 0.98405 -1.15940 3.08538 -3.12563 1.01410 -1.02430 -0.41008 1.64186 -2.53407 1.56942 -2.66183 -0.55458 -2.51969 -0.46775 1.63950 -0.98150 1.13931 -2.99711 -2.97493 -0.85412 1.29265 1.07831 -3.08407 -0.93730 1.93469 -0.13006 -2.21081 -0.05055 -2.11530 2.08714 -2.23630 1.98214 -0.09861 1.26047 -0.86432 -2.89165 -0.82160 -2.94639 1.30946 -2.97042 1.18798 -0.83936 0.74952 2.85527 -1.37421 2.89148 -1.28596 0.76775 -1.33036 0.77539 2.82910 1.00381 -1.05925 3.11772 -2.14657 2.07355 -0.03266 0.00004 0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00005 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00007 -0.00002 0.00008 0.00000 0.00033 0.00037 0.00001 -0.00037 -0.00014 0.00001 -0.00025 -0.00002 -0.00001 0.00000 0.00001 -0.00007 0.00004 0.00000 -0.00002 -0.00006 0.00001 -0.00004 0.00000 0.00002 -0.00005 0.00000 0.00003 -0.00002 0.00006 -0.00015 -0.00011 -0.00028 -0.00034 -0.00010 -0.00007 -0.00021 0.00033 0.00000 0.00004 0.00014 -0.00038 -0.00020 -0.00001 0.00029 0.00009 -0.00020 -0.00011 0.00001 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0.00002 -0.00013 -0.00165 -0.00164 -0.00149 -0.00147 -0.00147 -0.00132 0.00017 0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00010 0.00003 -0.00001 0.00007 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00009 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00013 -0.00001 -0.00007 0.00002 0.00004 -0.00006 -0.00007 -0.00002 0.00025 -0.00008 -0.00001 0.00010 0.00005 -0.00011 -0.00005 -0.00011 0.00013 -0.00014 -0.00014 -0.00006 0.00007 0.00025 0.00000 -0.00009 0.00018 0.00007 0.00009 -0.00018 -0.00005 -0.00011 0.00002 0.00001 0.00009 -0.00006 0.00004 0.00008 0.00010 -0.00007 -0.00002 -0.00012 0.00004 0.00001 0.00003 0.00007 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00005 -0.00010 0.00003 -0.00001 0.00008 -0.00006 0.00026 0.00032 0.00045 0.00020 0.00013 0.00002 -0.00003 -0.00010 -0.00010 0.00011 0.00005 -0.00009 0.00013 0.00006 -0.00003 -0.00004 -0.00017 -0.00003 -0.00004 -0.00017 0.00049 0.00030 0.00051 0.00049 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0.00000 0.00001 0.00052 -0.00018 0.00019 -0.00027 -0.00024 -0.00015 0.00007 0.00001 -0.00011 0.00024 -0.00005 0.00008 0.00016 -0.00016 -0.00012 0.00003 0.00000 0.00020 0.00002 0.00004 0.00003 -0.00017 -0.00012 -0.00001 0.00006 -0.00005 0.00017 -0.00007 0.00001 -0.00009 0.00016 -0.00018 -0.00082 -0.00065 -0.00046 -0.00022 -0.00013 -0.00044 -0.00024 -0.00022 -0.00029 0.00022 0.00004 -0.00086 -0.00035 -0.00054 -0.00061 -0.00051 -0.00043 -0.00007 0.00004 0.00012 0.00163 0.00125 0.00164 0.00161 0.00123 0.00162 0.00121 0.00082 0.00121 0.00025 0.00023 0.00024 0.00027 0.00025 0.00026 0.00061 0.00059 0.00059 0.00128 0.00176 0.00170 0.00101 0.00149 0.00143 0.00141 0.00189 0.00183 0.00031 0.00024 0.00026 0.00025 0.00017 0.00019 -0.00013 -0.00020 -0.00018 -0.00197 -0.00267 -0.00233 -0.00151 -0.00221 -0.00187 -0.00220 -0.00290 -0.00256 -0.00014 -0.00031 -0.00020 0.00008 -0.00010 0.00002 -0.00012 -0.00029 -0.00018 -0.00035 -0.00017 -0.00041 -0.00017 0.00000 -0.00023 -0.00022 -0.00005 -0.00028 -0.00350 -0.00346 -0.00319 -0.00341 -0.00336 -0.00310 2.83561 2.65028 2.77392 1.89704 2.36469 2.83977 2.84364 1.94877 2.93950 2.92860 2.08297 2.95306 2.94266 2.08338 2.94257 2.08419 2.08617 2.08531 2.93101 2.08679 2.93713 2.09073 2.08871 2.08672 2.09418 2.86033 2.08555 2.08626 2.07735 2.03372 1.80689 1.77686 1.94469 1.95182 1.82631 1.87719 1.93379 1.94115 1.94219 1.93913 1.84190 1.81815 1.92533 1.97919 1.97946 1.91139 1.84824 1.93226 1.87973 1.82807 1.99709 1.97479 1.81630 1.93109 1.97396 1.91218 1.95316 1.87714 1.87741 1.94208 1.84984 1.92462 1.93594 1.93213 1.94504 1.92311 1.87900 1.92544 1.91545 1.87386 1.94842 1.89276 1.90903 1.92554 1.92153 1.86440 2.14846 1.92616 2.20854 1.92578 1.92093 1.91443 1.87235 1.91706 1.91289 -2.80200 1.50920 -0.65816 -0.01736 3.11590 0.66788 -1.44191 2.73972 -0.75074 1.31502 -2.84567 1.33227 -2.88515 -0.76266 0.72007 -1.36892 2.86450 -1.35789 2.83630 0.78654 -1.54763 0.49571 2.66805 2.71379 -1.52606 0.64627 0.54168 2.58501 -1.52584 -1.00586 3.13385 1.09546 0.98433 -1.15915 3.08564 -3.12502 1.01469 -1.02371 -0.40880 1.64362 -2.53237 1.57042 -2.66034 -0.55315 -2.51828 -0.46586 1.64133 -0.98119 1.13955 -2.99685 -2.97468 -0.85395 1.29284 1.07818 -3.08427 -0.93748 1.93272 -0.13273 -2.21314 -0.05206 -2.11751 2.08527 -2.23850 1.97924 -0.10117 1.26034 -0.86463 -2.89185 -0.82152 -2.94649 1.30948 -2.97053 1.18769 -0.83953 0.74917 2.85509 -1.37462 2.89131 -1.28595 0.76752 -1.33058 0.77535 2.82882 1.00031 -1.06271 3.11453 -2.14998 2.07019 -0.03576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.007933 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.780639e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 7 12 9 25 12 5 6 22 7 10 14 8 9 15 8 16 17 18 11 19 11 20 21 23 24 13 26 27 28 1.5004 1.4025 1.4679 1.0038 1.2513 1.5026 1.5045 1.0312 1.5557 1.5498 1.1023 1.5628 1.5572 1.1025 1.5572 1.1029 1.104 1.1035 1.551 1.1043 1.5543 1.1064 1.1053 1.1042 1.1082 1.5137 1.1036 1.104 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 5 5 6 4 4 4 7 7 10 4 4 4 8 8 9 1 1 1 5 5 8 6 6 6 7 7 17 2 2 2 6 6 11 5 5 5 11 11 20 9 9 9 10 10 23 1 1 3 12 12 12 26 26 27 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 25 6 22 22 7 10 14 10 14 14 8 9 15 9 15 15 5 8 16 8 16 16 7 17 18 17 18 18 6 11 19 11 19 19 11 20 21 20 21 21 10 23 24 23 24 24 3 13 13 26 27 28 27 28 28 116.5277 103.5361 101.8171 111.4374 111.8479 104.6495 107.5631 110.8117 111.1867 111.2845 111.1017 105.5192 104.191 110.3314 113.4023 113.4047 109.5021 105.9161 110.7248 107.7031 104.7346 114.3967 113.147 104.0658 110.6135 113.1101 109.5489 111.9233 107.5658 107.5762 111.2691 105.9877 110.279 110.9072 110.7058 111.4377 110.1768 107.6681 110.3261 109.7455 107.3645 111.6247 108.4463 109.3774 110.3239 110.1056 106.8293 123.098 110.3572 126.5428 110.3297 110.0653 109.6879 107.2827 109.8304 109.611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 25 25 25 6 6 6 22 22 22 5 5 5 22 22 22 4 4 4 10 10 10 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 9 9 9 15 15 15 4 4 4 8 8 8 15 15 15 1 1 1 5 5 5 16 16 16 2 2 2 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 3 3 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 7 7 7 12 12 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 5 8 16 3 13 6 11 19 7 10 14 7 10 14 8 9 15 8 9 15 1 8 16 1 8 16 1 8 16 11 20 21 11 20 21 11 20 21 7 17 18 7 17 18 7 17 18 2 11 19 2 11 19 2 11 19 6 17 18 6 17 18 6 17 18 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 26 27 28 26 27 -160.4956 86.5079 -37.6831 -0.9817 178.5352 38.2918 -82.6015 156.987 -42.9977 75.3324 -163.047 76.3829 -165.2869 -43.6663 41.2921 -78.4046 164.1485 -77.7976 162.5058 45.0589 -88.7662 28.3305 152.7738 155.396 -87.5073 36.936 30.9666 148.0633 -87.4934 -57.6459 179.5433 62.7514 56.3821 -66.4288 176.7793 -179.0854 58.1038 -58.6881 -23.4958 94.0716 -145.1916 89.9209 -152.5116 -31.7748 -144.3676 -26.8002 93.9367 -56.2359 65.2776 -171.7217 -170.4508 -48.9373 74.0634 61.7826 -176.704 -53.7032 110.8494 -7.452 -126.6702 -2.8963 -121.1977 119.5841 -128.1304 113.5681 -5.65 72.2198 -49.5217 -165.6795 -47.0741 -168.8156 75.0266 -170.1924 68.066 -48.0917 42.9443 163.5948 -78.7364 165.6696 -73.6799 43.9889 -76.2238 44.4267 162.0955 57.5143 -60.6904 178.6323 -122.9895 118.8058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:13,10,11,8,12,5,6,9,7,4,3,2,1/CRV:5.3,11.1/rA:28OOO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s2s6;s5;s9s10;s1s3;s12;s5;s6;s7;s8;s8;s9;s10;s10;s4;s11;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.610922 0.000000 2.310209 6.592963 0.000000 3.061830 2.958578 4.718412 0.000000 2.425750 3.678727 4.232856 1.470673 0.000000 3.430172 2.426098 4.360242 1.469795 2.308980 0.000000 1.424293 4.394429 2.722279 2.326631 1.532124 2.418975 0.000000 2.420757 3.792985 2.848086 2.320539 2.432505 1.529839 1.533891 0.000000 4.511901 1.427335 5.259681 2.470541 2.877599 1.541185 3.206707 2.552419 0.000000 3.744948 3.206865 5.183935 2.442295 1.538010 2.866965 2.560523 3.254995 2.547236 0.000000 4.414392 2.426081 5.269632 2.942078 2.559279 2.565925 3.010167 3.050653 1.534231 1.534296 0.000000 1.366560 6.536103 1.223566 4.210170 3.688394 4.232125 2.363283 2.890521 5.314285 4.877765 5.294794 0.000000 2.345432 7.796434 2.407623 5.208619 4.755994 5.453258 3.669467 4.241928 6.664896 6.072100 6.672007 1.498647 0.000000 2.522252 4.556423 4.663396 2.118941 1.094989 3.281946 2.199023 3.342714 3.920995 2.175100 3.503172 3.878574 4.661348 0.000000 4.122726 2.638976 4.881512 2.116621 3.282762 1.095199 3.342166 2.189161 2.177364 3.900652 3.507179 4.783887 5.886366 4.146711 0.000000 2.054894 4.835441 2.698571 3.248947 2.183516 3.172535 1.096825 2.195700 3.547880 2.643630 2.955876 2.635854 4.002482 2.782371 4.159248 0.000000 2.454777 4.536614 2.621886 2.806675 3.164346 2.152478 2.198356 1.096641 3.441814 4.233118 4.123636 2.612215 3.759416 3.887050 2.347718 2.964842 0.000000 3.159083 4.016153 2.850542 3.259227 3.213537 2.186406 2.188607 1.095382 2.646948 3.656040 3.053343 3.313164 4.759440 4.187051 2.759900 2.350022 1.772924 0.000000 5.058045 2.027900 5.337879 3.413349 3.788795 2.170085 3.762410 2.819000 1.096630 3.450248 2.147102 5.628491 7.040676 4.870581 2.525788 3.953053 3.624713 2.507933 0.000000 3.943137 4.205361 5.278179 3.397518 2.172675 3.817359 2.885427 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-0.04939 0.57209 -0.55858 -0.12000 0.72723 0.09375 -0.02053 -0.07040 0.19872 -0.15978 -0.12246 -0.19382 -0.34766 0.77735 0.38265 0.14171 -0.03849 -0.11940 0.05510 -0.09612 0.02814 -0.21803 0.11393 -0.46919 0.15487 -0.12483 0.08331 0.25424 0.03554 -0.05909 0.11690 -0.09765 -0.03265 0.06432 0.12783 -0.11629 0.21548 0.04244 0.69246 0.32872 -0.33015 0.19167 -0.43757 -0.05345 0.19796 0.08168 0.36403 -0.12467 -0.41223 0.22741 -0.31861 -1.24312 -0.44411 -0.86130 -0.18607 -0.13142 0.47471 -0.10784 0.32525 0.14176 -0.19445 -0.32955 0.27433 0.19489 2.05895 -0.12052 -0.17682 -0.37462 -0.36356 -0.31300 -0.14512 0.21065 -0.03345 0.44856 -0.12146 -0.06517 -0.02986 0.08519 -0.33015 -0.13275 0.15734 -0.06210 -0.00974 -0.00420 0.02331 -0.13102 0.00807 0.01000 0.00546 0.00276 0.00646 -0.04193 0.00789 0.00584 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85933 0.94522 0.88723 1.01348 1.22270 1.22796 0.14153 0.39112 0.40705 1.13229 0.85949 0.94301 0.90793 1.12430 1.17596 1.16550 0.38420 0.37626 0.34766 1.13248 0.85920 0.97426 0.84708 1.31226 1.04500 1.04267 0.42109 0.28708 0.29380 1.15941 0.83082 0.84209 0.77545 1.13598 0.93127 0.97265 0.33291 0.06621 0.15350 1.17432 0.81403 0.73023 0.60586 0.87774 0.89853 0.83878 0.11957 0.13109 0.11030 1.17432 0.81400 0.72950 0.59099 0.89206 0.84231 0.87953 0.10303 0.07923 0.20089 1.17437 0.81399 0.74807 0.52523 0.75614 0.90362 0.92508 -0.03184 0.07024 0.13822 1.17424 0.81412 0.72672 0.61004 0.89351 0.87584 0.92339 0.13693 0.11875 0.22495 1.17439 0.81406 0.74309 0.54433 0.76837 0.93748 0.86023 0.04162 0.19518 -0.02551 1.17424 0.81420 0.72422 0.61421 0.88866 0.88874 0.90256 0.15572 0.14020 0.13976 1.17423 0.81420 0.72473 0.62053 0.93413 0.86290 0.89162 0.20047 0.07337 0.16172 1.17457 0.81402 0.81055 0.20222 0.86998 0.79179 0.81078 0.06406 0.10994 0.10509 1.17413 0.81428 0.72780 0.70415 0.88912 0.94690 0.92887 0.16559 0.21649 0.20165 0.51959 0.20961 0.52425 0.23392 0.52140 0.23144 0.51591 0.24131 0.51626 0.24603 0.52647 0.27835 0.51872 0.27620 0.51386 0.23811 0.51423 0.22688 0.51358 0.24532 0.51939 0.27145 0.50109 0.16751 0.50834 0.24982 0.50783 0.24481 0.50843 0.24658 -1.6089 0.4455 0.7381 1.8253 -84.1504 -74.6643 -77.2772 9.1493 -7.8838 7.1849 -5.4531 4.0330 1.4201 9.1493 -7.8838 7.1849 -67.3951 0.4613 4.5081 18.7579 0.3952 14.5489 4.1419 3.2723 6.7943 1.9042 -2596.9168 -467.8157 -368.5156 75.0594 -16.5034 21.4199 1.2455 9.8771 6.3736 -482.9975 -496.8198 -139.1331 59.8736 14.8731 19.7735 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 0 170.10119999999995 AuxInfo=1/0/N:13,10,11,8,12,5,6,9,7,4,3,2,1/CRV:5.3,11.1/rA:28OOO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s2s6;s5;s9s10;s1s3;s12;s5;s6;s7;s8;s8;s9;s10;s10;s4;s11;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554299 0.000000 2.334425 7.019642 0.000000 3.100687 2.725940 5.050511 0.000000 2.439620 3.541891 4.240195 1.502581 0.000000 3.445675 2.441369 4.834117 1.504536 2.333945 0.000000 1.500420 4.393847 2.771678 2.420823 1.555717 2.459697 0.000000 2.515869 3.852914 3.359662 2.442203 2.465214 1.562840 1.557157 0.000000 4.604210 1.467934 5.749060 2.416043 2.891937 1.557209 3.297032 2.607796 0.000000 3.787964 3.131720 5.121342 2.462714 1.549783 2.905300 2.562188 3.236696 2.568697 0.000000 4.471193 2.492413 5.403877 2.922076 2.564861 2.550412 3.009397 2.967540 1.550977 1.554308 0.000000 1.402495 6.753424 1.251335 4.441865 3.724532 4.528960 2.469407 3.262518 5.649130 4.895112 5.432501 0.000000 2.394822 7.899260 2.472368 5.370590 4.790007 5.663170 3.792209 4.551844 6.923589 6.104360 6.799103 1.513664 0.000000 2.489870 4.379806 4.493763 2.156300 1.102256 3.314104 2.209109 3.388113 3.933894 2.201551 3.528394 3.772938 4.571988 0.000000 4.112355 2.696864 5.480980 2.152148 3.313065 1.102482 3.383801 2.242046 2.187839 3.953829 3.504408 5.128046 6.119936 4.183803 0.000000 2.115206 4.985866 2.458018 3.381905 2.248136 3.293116 1.102913 2.234134 3.776970 2.718217 3.086420 2.579560 4.021167 2.790761 4.272083 0.000000 2.489151 4.632832 3.210597 2.987249 3.218764 2.208195 2.189515 1.103988 3.512127 4.241484 4.058520 3.003122 4.085702 3.958737 2.436085 2.919692 0.000000 3.314169 4.150614 3.471885 3.361635 3.228755 2.239174 2.219346 1.103476 2.727945 3.589485 2.922120 3.756924 5.160157 4.211853 2.849306 2.404821 1.780946 0.000000 5.304652 2.065730 6.121019 3.398934 3.885533 2.207183 3.988761 2.987320 1.104289 3.523853 2.199118 6.189312 7.514209 4.961691 2.500847 4.351005 3.781693 2.756284 0.000000 3.994809 4.170170 5.006222 3.434105 2.192873 3.851737 2.862870 3.835072 3.514947 1.106367 2.198771 4.904380 6.120521 2.535358 4.937608 2.613706 4.826736 4.043256 4.347101 0.000000 4.565006 2.967392 6.128575 2.692424 2.159479 3.424155 3.500591 4.107181 2.948433 1.105315 2.190529 5.778040 6.865383 2.499782 4.338285 3.776398 5.058596 4.547395 3.960848 1.782051 0.000000 2.933834 3.558970 5.073577 1.031227 2.110407 2.117034 2.769973 2.809663 3.332392 3.370025 3.929227 4.267696 4.943395 2.389574 2.397085 3.840330 2.985881 3.865363 4.220096 4.243576 3.560694 0.000000 5.539194 2.650849 6.407876 3.810196 3.505785 3.490986 4.084375 4.040879 2.169957 2.197154 1.104245 6.489303 7.860965 4.357136 4.327500 4.055919 5.124341 3.884631 2.569782 2.633863 2.440868 4.840211 0.000000 4.341433 3.426884 4.784929 3.544456 2.972519 2.912218 2.846593 2.759672 2.184976 2.197299 1.108179 5.051156 6.511632 3.947494 3.867016 2.612515 3.837761 2.365384 2.459525 2.446647 3.091202 4.461700 1.776511 0.000000 5.126782 1.003837 6.857768 2.093740 3.055825 2.367381 4.141141 3.830252 1.962732 2.910847 2.794765 6.424290 7.447141 3.727322 2.663109 4.859272 4.540046 4.370936 2.831050 3.998883 2.585713 2.842491 3.128234 3.788814 0.000000 2.650729 7.816620 3.193073 5.244587 4.970472 5.539403 4.086090 4.584940 6.940986 6.411505 7.053432 2.161007 1.103636 4.782885 5.811581 4.562980 3.929026 5.312024 7.518445 6.604601 7.098627 4.644089 8.141905 6.866645 7.322277 0.000000 2.671185 8.128652 3.169714 5.514662 4.804103 6.067259 4.084687 5.110531 7.263183 6.094024 7.011998 2.157916 1.103981 4.342070 6.606028 4.287974 4.802667 5.793393 7.973324 6.022502 6.748823 5.075854 8.029023 6.823233 7.582123 1.777841 0.000000 3.338753 8.814516 2.629463 6.370568 5.746269 6.525490 4.607963 5.277556 7.749917 6.976072 7.581460 2.149598 1.099288 5.578946 6.964465 4.661781 4.758005 5.727357 8.252566 6.907461 7.800863 5.982057 8.633531 7.169591 8.424780 1.802659 1.800514 0.000000 1.9761923 0.4261181 0.4222885 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= 157 157 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 29721 LenC2= 5550 LenP2D= 19175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.54D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -631.240351637969 -631.345715303782 -0.105363665813 -631.445605259000 -0.099889955217 -630.706210494965 0.739394764034 -631.475098487483 -0.768887992517 -631.552706394569 -0.077607907087 -631.555566107621 -0.002859713052 -631.555876358299 -0.000310250678 -631.555895855710 -0.000019497411 -631.555897854513 -0.000001998802 -631.555749076945 0.000148777568 -631.555749574572 -0.000000497627 -631.555749406401 0.000000168170 -631.555749652570 -0.000000246168 -631.555749669865 -0.000000017295 -631.555749670146 -0.000000000281 -631.555749670192 -0.000000000046 -631.555749670172 0.000000000020 -631.555749670 18 6.295553263324e+02 -3.238459598170e+03 1.096403768790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.32989433e-01 1.75266643e-01 2.90378303e-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 8 8 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 -0.010350465 -0.020212096 0.018114615 0.025451586 -0.018839832 0.001180882 0.009916452 0.027805023 -0.032631743 0.023464605 -0.012075269 0.024340493 0.003160829 -0.002445183 0.004175539 -0.002866864 -0.002862470 -0.003276057 0.015958814 0.004629182 -0.029608758 0.007379127 0.019422986 -0.015911046 -0.006251004 0.005418261 -0.006202749 0.000686642 -0.006216796 0.000255936 -0.005427116 -0.001867230 0.004185152 -0.029644799 -0.016443129 0.021758686 -0.007080114 0.003653507 -0.001009280 -0.003386212 -0.003515786 0.001121087 0.003051445 0.004579055 0.003952387 -0.002953537 0.001571231 -0.007334030 -0.005230069 0.000064033 0.000229460 -0.004668277 0.004773988 -0.004702126 -0.008105941 0.010660466 -0.007351422 -0.003158086 -0.004810560 -0.004994349 0.000392619 -0.001579825 0.005946669 -0.003243295 -0.000647179 0.011271047 0.005757415 0.002924717 -0.000661493 -0.002626719 0.005114513 -0.005119069 0.004242513 0.009420613 0.012867104 -0.000232878 -0.003856196 0.007576182 -0.001227115 -0.007274647 0.003598229 -0.003009559 0.002608620 -0.001771348 0.032631743 0.010957092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.587110782635 -631.587136083362 -0.000025300727 -631.587135972842 0.000000110520 -631.587136201475 -0.000000228633 -631.587136224382 -0.000000022907 -631.587136237132 -0.000000012750 -631.587136237361 -0.000000000229 -631.587136237372 -0.000000000011 -631.587136237377 -0.000000000005 -631.587136237 9 6.285916719724e+02 -3.208182088227e+03 1.081821763002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809155 -18.766283 -18.733074 -14.000650 -10.036206 -9.965869 -9.942359 -9.940345 -9.935977 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0.840613 0.848498 0.858264 0.881708 0.900004 0.919503 0.944478 0.962599 0.974151 1.003165 1.027142 1.034132 1.042207 1.053464 1.079297 1.093289 1.100016 1.113158 1.150449 1.163331 1.185846 1.201655 1.231338 1.259177 1.313574 1.329653 1.435902 1.480624 1.537036 1.649621 1.747763 1.821446 22.368593 22.430435 22.535250 22.587749 22.602163 22.616715 22.647699 22.662970 22.682578 31.505177 41.515334 41.522642 41.558083 29.115543 29.117144 29.118162 22.048734 15.958104 15.959101 15.959930 15.958071 15.958270 15.954854 15.956261 15.957491 15.957114 2.478869 2.776181 2.355616 1.811742 1.596763 1.494173 1.516166 1.607111 1.592567 1.482588 1.625205 1.372425 1.479014 1.232637 1.377096 1.599671 1.317582 1.403980 1.617715 1.318839 1.364299 1.228173 1.391038 1.293219 1.390414 1.511203 1.515235 1.543733 1.919242 1.414062 1.389837 1.553916 2.162503 2.039177 2.426629 1.968106 2.110331 2.264102 1.941900 1.536447 1.431257 1.395776 1.193014 1.313248 1.344781 1.310709 1.519505 1.346996 1.500134 1.273832 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80915 -18.76628 -18.73307 -14.00065 -10.03621 -9.96587 -9.94236 -9.94035 -9.93598 -9.91466 -9.90853 -9.90131 -9.89442 -1.01102 -0.93566 -0.91119 -0.85397 -0.72176 -0.70582 -0.69476 -0.67191 -0.59281 -0.57436 -0.54327 -0.51170 -0.49446 -0.47641 -0.45245 -0.43317 -0.42216 -0.41990 -0.40019 -0.38720 -0.37930 -0.37667 -0.36857 -0.36530 -0.36086 -0.34292 -0.33610 -0.32769 -0.30326 -0.30164 -0.29081 -0.28861 -0.26313 -0.25388 -0.23249 -0.20883 -0.19495 -0.05169 0.03753 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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0.17297 0.50350 0.25124 0.50297 0.24867 0.50523 0.24673 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 O O 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 -0.276902 -0.458591 -0.243705 -0.331325 -0.249558 -0.282131 -0.001950 -0.466836 -0.070228 -0.452665 -0.432104 0.274997 -0.755177 0.264386 0.260550 0.254085 0.236098 0.237000 0.230683 0.210940 0.234976 0.278927 0.235980 0.203568 0.357331 0.245253 0.248359 0.248039 0.00000 -1.06473698e+00 -3.84647733e-01 5.24396679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7063 -0.9777 1.3329 3.1712 -92.0229 -74.6315 -77.9555 0.2667 -11.9736 1.5901 -10.4863 6.9051 3.5812 0.2667 -11.9736 1.5901 -105.1789 -3.4822 16.9511 -0.2103 -28.1787 17.4131 12.3125 -1.8153 2.2212 -9.3292 -2905.6486 -420.0146 -418.0144 -84.4273 -150.6657 -46.5761 -9.3090 -17.4710 -0.1289 -525.5386 -558.0055 -140.4141 -6.2004 -8.8364 -13.1836 0 -631.5871362 3.096E-9 2.768E-5 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-0.000037269 -0.000020194 0.000016274 0.000031018 -0.000025929 0.000006540 0.000016969 0.000015796 -0.000012839 0.000022003 0.000016149 -0.000003326 0.000026062 0.000014573 170.10119999999995 AuxInfo=1/0/N:13,10,11,8,12,5,6,9,7,4,3,2,1/CRV:5.3,11.1/rA:28OOO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s2s6;s5;s9s10;s1s3;s12;s5;s6;s7;s8;s8;s9;s10;s10;s4;s11;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000156282 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,10,11,8,12,5,6,9,7,4,3,2,1/CRV:5.3,11.1/rA:28OOO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s2s6;s5;s9s10;s1s3;s12;s5;s6;s7;s8;s8;s9;s10;s10;s4;s11;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32591.inp" -scrdir="/scratch/" chk=000156282-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 000156282 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000636 0.000140 0.074809 0.032585 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.044996e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.1815372241 160 372 160 50 50 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 28 28 28 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 0 170.10119999999995 AuxInfo=1/0/N:13,10,11,8,12,5,6,9,7,4,3,2,1/CRV:5.3,11.1/rA:28OOO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s2s6;s5;s9s10;s1s3;s12;s5;s6;s7;s8;s8;s9;s10;s10;s4;s11;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554299 0.000000 2.334425 7.019642 0.000000 3.100687 2.725940 5.050511 0.000000 2.439620 3.541891 4.240195 1.502581 0.000000 3.445675 2.441369 4.834116 1.504536 2.333945 0.000000 1.500420 4.393847 2.771678 2.420823 1.555717 2.459696 0.000000 2.515870 3.852914 3.359662 2.442203 2.465214 1.562840 1.557157 0.000000 4.604210 1.467934 5.749060 2.416043 2.891937 1.557209 3.297032 2.607796 0.000000 3.787964 3.131719 5.121342 2.462713 1.549783 2.905299 2.562188 3.236696 2.568697 0.000000 4.471194 2.492413 5.403876 2.922076 2.564861 2.550412 3.009397 2.967540 1.550978 1.554307 0.000000 1.402495 6.753423 1.251336 4.441865 3.724532 4.528960 2.469407 3.262518 5.649130 4.895111 5.432501 0.000000 2.394822 7.899260 2.472368 5.370590 4.790008 5.663170 3.792209 4.551844 6.923590 6.104360 6.799104 1.513664 0.000000 2.489871 4.379805 4.493763 2.156299 1.102255 3.314104 2.209109 3.388113 3.933893 2.201550 3.528393 3.772938 4.571989 0.000000 4.112355 2.696864 5.480979 2.152149 3.313065 1.102482 3.383801 2.242046 2.187839 3.953829 3.504408 5.128045 6.119937 4.183803 0.000000 2.115206 4.985866 2.458017 3.381905 2.248137 3.293116 1.102914 2.234135 3.776971 2.718217 3.086420 2.579560 4.021167 2.790761 4.272084 0.000000 2.489151 4.632832 3.210596 2.987249 3.218764 2.208194 2.189514 1.103987 3.512126 4.241483 4.058520 3.003122 4.085703 3.958737 2.436084 2.919692 0.000000 3.314170 4.150615 3.471884 3.361635 3.228756 2.239174 2.219346 1.103477 2.727945 3.589485 2.922120 3.756925 5.160158 4.211853 2.849306 2.404822 1.780946 0.000000 5.304652 2.065731 6.121019 3.398934 3.885534 2.207184 3.988761 2.987321 1.104289 3.523853 2.199119 6.189312 7.514209 4.961691 2.500847 4.351005 3.781693 2.756284 0.000000 3.994809 4.170169 5.006221 3.434104 2.192872 3.851736 2.862870 3.835072 3.514947 1.106367 2.198770 4.904379 6.120520 2.535357 4.937608 2.613705 4.826735 4.043256 4.347101 0.000000 4.565006 2.967392 6.128575 2.692423 2.159479 3.424154 3.500591 4.107181 2.948432 1.105316 2.190530 5.778040 6.865384 2.499782 4.338285 3.776398 5.058596 4.547395 3.960848 1.782052 0.000000 2.933834 3.558971 5.073577 1.031228 2.110407 2.117035 2.769972 2.809663 3.332392 3.370025 3.929227 4.267696 4.943395 2.389574 2.397086 3.840331 2.985881 3.865364 4.220097 4.243576 3.560695 0.000000 5.539194 2.650849 6.407875 3.810195 3.505786 3.490986 4.084375 4.040879 2.169956 2.197154 1.104244 6.489302 7.860966 4.357135 4.327500 4.055919 5.124339 3.884631 2.569782 2.633863 2.440868 4.840211 0.000000 4.341433 3.426884 4.784929 3.544455 2.972520 2.912217 2.846593 2.759672 2.184976 2.197298 1.108178 5.051156 6.511632 3.947494 3.867016 2.612515 3.837760 2.365384 2.459525 2.446647 3.091203 4.461700 1.776510 0.000000 5.126782 1.003836 6.857767 2.093740 3.055825 2.367381 4.141141 3.830252 1.962731 2.910846 2.794765 6.424289 7.447141 3.727321 2.663109 4.859272 4.540045 4.370936 2.831050 3.998883 2.585712 2.842491 3.128233 3.788813 0.000000 2.650729 7.816620 3.193073 5.244587 4.970473 5.539402 4.086090 4.584940 6.940986 6.411505 7.053432 2.161007 1.103636 4.782885 5.811581 4.562980 3.929026 5.312024 7.518445 6.604600 7.098627 4.644089 8.141905 6.866645 7.322276 0.000000 2.671184 8.128652 3.169714 5.514662 4.804103 6.067258 4.084687 5.110531 7.263183 6.094024 7.011998 2.157915 1.103981 4.342071 6.606028 4.287974 4.802667 5.793393 7.973324 6.022501 6.748823 5.075854 8.029022 6.823233 7.582123 1.777842 0.000000 3.338752 8.814515 2.629463 6.370567 5.746269 6.525490 4.607963 5.277555 7.749916 6.976071 7.581460 2.149598 1.099287 5.578946 6.964465 4.661781 4.758005 5.727357 8.252566 6.907460 7.800863 5.982056 8.633531 7.169591 8.424779 1.802659 1.800513 0.000000 C9H15NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,10,11,8,12,5,6,9,7,4,3,2,1/CRV:5.3,11.1/rA:28OOO1NCCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6s7;s2s6;s5;s9s10;s1s3;s12;s5;s6;s7;s8;s8;s9;s10;s10;s4;s11;s11;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9761924 0.4261182 0.4222885 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= 29721 LenC2= 5550 LenP2D= 19175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.54D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 158 158 158 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -631.298423970679 -631.389931012897 -0.091507042218 -631.442370842442 -0.052439829544 -630.988872958323 0.453497884119 -631.547560106958 -0.558687148635 -631.571311584748 -0.023751477790 -631.586551359110 -0.015239774363 -631.587115811641 -0.000564452530 -631.587128122378 -0.000012310738 -631.587131232766 -0.000003110388 -631.587181251039 -0.000050018273 -631.587181722234 -0.000000471195 -631.587181614252 0.000000107982 -631.587181768216 -0.000000153964 -631.587181785552 -0.000000017335 -631.587181786145 -0.000000000594 -631.587181786192 -0.000000000047 -631.587181786201 -0.000000000009 -631.587181786 18 6.285913733697e+02 -3.208182146979e+03 1.081822054599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048439. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.32D-15 1.15D-09 XBig12= 1.12D+02 2.83D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.32D-15 1.15D-09 XBig12= 2.98D+01 1.42D+00. 84 vectors produced by pass 2 Test12= 6.32D-15 1.15D-09 XBig12= 5.66D-02 3.05D-02. 84 vectors produced by pass 3 Test12= 6.32D-15 1.15D-09 XBig12= 1.70D-05 4.70D-04. 49 vectors produced by pass 4 Test12= 6.32D-15 1.15D-09 XBig12= 1.16D-09 3.09D-06. 3 vectors produced by pass 5 Test12= 6.32D-15 1.15D-09 XBig12= 5.12D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 388 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.212 -2.042 95.295 -0.011 -4.022 95.982 183.337 6.522 168.445 -6.926 -23.672 170.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285.900S 2017-08-31T14:24:22.000+02:00 -18.80916 -18.76627 -18.73305 -14.00064 -10.03620 -9.96587 -9.94236 -9.94035 -9.93596 -9.91465 -9.90852 -9.90133 -9.89445 -1.01101 -0.93566 -0.91117 -0.85396 -0.72177 -0.70583 -0.69475 -0.67190 -0.59281 -0.57436 -0.54327 -0.51170 -0.49446 -0.47642 -0.45245 -0.43316 -0.42216 -0.41990 -0.40019 -0.38720 -0.37931 -0.37666 -0.36856 -0.36530 -0.36085 -0.34291 -0.33610 -0.32769 -0.30326 -0.30164 -0.29081 -0.28861 -0.26313 -0.25387 -0.23248 -0.20881 -0.19494 -0.05168 0.03753 0.05188 0.07880 0.08943 0.09788 0.10288 0.10684 0.11322 0.12039 0.12552 0.12967 0.13474 0.13997 0.14210 0.15336 0.15745 0.16704 0.16777 0.17468 0.18851 0.19621 0.20078 0.20992 0.21741 0.23192 0.23820 0.24518 0.24999 0.25460 0.26453 0.28081 0.29594 0.30785 0.30939 0.31527 0.34310 0.36163 0.36580 0.37809 0.38632 0.39179 0.40792 0.41427 0.42041 0.43265 0.44804 0.45699 0.47671 0.48042 0.48792 0.49351 0.52547 0.54092 0.56963 0.59122 0.59837 0.61945 0.64896 0.68596 0.70104 0.70992 0.76620 0.80946 0.83827 0.84061 0.84849 0.85827 0.88169 0.89999 0.91949 0.94448 0.96260 0.97415 1.00316 1.02714 1.03414 1.04221 1.05346 1.07930 1.09329 1.10001 1.11316 1.15045 1.16333 1.18584 1.20166 1.23131 1.25919 1.31358 1.32967 1.43587 1.48065 1.53704 1.64965 1.74775 1.82144 22.36860 22.43043 22.53525 22.58774 22.60217 22.61670 22.64769 22.66297 22.68256 31.50519 41.51534 41.52265 41.55811 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 O O 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 -0.276907 -0.458571 -0.243746 -0.331264 -0.249873 -0.282030 -0.001973 -0.466687 -0.070207 -0.452385 -0.432651 0.275038 -0.755170 0.264423 0.260518 0.254086 0.236061 0.236969 0.230677 0.210952 0.235003 0.278932 0.236100 0.203729 0.357330 0.245253 0.248354 0.248040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.276907 -0.101241 -0.243746 -0.052332 0.014551 -0.021513 0.252113 0.006343 0.160471 -0.006430 0.007178 0.275038 -0.013523 0.00000 1.07600185e+00 -3.83369095e-01 5.01363878e-01 1.30211584e+02 -2.04225666e+00 9.52949694e+01 -1.06845211e-02 -4.02173366e+00 9.59820299e+01 -30.1604 -2.4453 -0.0005 0.0006 0.0007 5.5261 19.3885 37.6483 51.9427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.0485 35.6969 51.7252 89.3482 145.6601 180.0793 231.7925 255.7744 308.1678 325.1934 389.9070 409.9566 455.6113 482.9983 546.5728 568.7586 597.9233 635.5607 648.4261 729.6077 758.6925 786.4915 791.5634 804.5499 833.2155 878.9687 884.6651 927.3106 936.9735 962.2014 977.9659 982.8061 996.7329 1007.7431 1040.4996 1043.4228 1068.3167 1078.4306 1118.6273 1137.3712 1166.0360 1176.4056 1200.2426 1205.7473 1226.9667 1253.3306 1263.6177 1274.9213 1286.0872 1313.1026 1329.9040 1340.9767 1342.3160 1358.0843 1379.0992 1382.7745 1403.1402 1448.8390 1452.6616 1454.9487 1462.1372 1472.1519 1649.3309 2988.7942 3000.0012 3007.4318 3021.3157 3040.7668 3053.6463 3059.1202 3064.7745 3068.0186 3072.2481 3085.8631 3095.2856 3143.0383 3353.2622 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