Gaussian 09 GINC-KIMIK2097 CBGUSER 000027216 EM64L-G09RevD.01 30-Apr-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 214.1552999999999 0 1 AuxInfo=1/0/N:10,17,8,6,4,5,7,16,13,9,14,15,11,12,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:40OONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1;s2s11;s11;s12;s3s14;s13s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32128.inp" -scrdir="/scratch/" chk=000027216.chk nprocshared=8 mem=21GB #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 000027216 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 17 17 9 11 12 17 15 36 37 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 12 13 14 16 33 15 34 16 35 38 39 40 1.421 1.3707 1.3624 1.4262 1.4103 1.0113 1.0114 1.5302 1.5315 1.097 1.0973 1.528 1.0966 1.0967 1.5291 1.0973 1.0971 1.5222 1.0974 1.0972 1.5213 1.096 1.0961 1.0973 1.0974 1.0947 1.0945 1.0946 1.3905 1.3908 1.3948 1.3948 1.0841 1.3949 1.0852 1.3949 1.0872 1.0951 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 12 15 15 36 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 1 1 1 7 7 28 8 8 8 30 30 31 1 1 12 2 2 11 11 11 16 12 12 15 3 3 14 13 13 15 2 2 2 38 38 39 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 17 36 37 37 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 12 13 13 11 14 14 16 33 33 15 34 34 14 16 16 15 35 35 38 39 40 39 40 40 116.8183 117.0353 120.1088 120.0123 119.8787 113.4249 109.425 109.0492 109.0218 108.9538 106.7495 111.2209 109.5812 109.3432 109.6386 109.7891 107.179 113.4311 108.8249 109.1541 109.0845 109.4043 106.7224 111.6635 110.2197 110.2861 109.2415 109.436 105.8202 111.3621 109.7631 109.8183 109.4409 109.1046 107.2582 108.8527 110.3778 110.5234 108.2797 107.9548 110.7704 111.0271 110.2316 110.9855 108.0754 108.322 108.0936 120.25 119.1454 120.6046 120.8333 119.4616 119.705 119.6904 124.5711 115.7383 119.998 123.3186 116.6834 120.0417 119.9607 119.9976 120.0044 119.3668 120.6289 107.0865 111.6495 111.6419 106.8247 106.8179 112.4291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 9 9 17 17 12 12 12 36 36 37 37 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 13 13 1 1 12 12 2 2 11 11 11 11 33 33 12 12 34 34 3 3 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 11 11 12 12 17 17 17 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 7 28 29 12 13 11 14 38 39 40 14 16 14 16 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 2 14 2 14 16 33 16 33 15 34 15 34 15 35 15 35 3 16 3 16 13 35 13 35 179.1608 -62.1277 60.7597 -179.9262 -0.0084 179.9947 -0.0915 -179.9519 -63.3492 63.4577 0.0926 -179.9383 179.9395 -0.0914 -179.0439 -57.6589 59.542 58.9893 -179.6257 -62.4248 -57.4372 63.9477 -178.8514 176.9579 55.3413 -60.7767 -60.851 177.5325 61.4144 55.2979 -66.3186 177.5633 -178.2877 -56.6743 59.8052 60.3609 -178.0257 -61.5462 -57.1344 64.479 -179.0415 -177.0609 61.5875 -56.0953 -55.5896 -176.9412 65.376 60.8128 -60.5388 -178.2217 179.3648 59.3453 -60.6302 57.1876 -62.8318 177.1927 -58.2396 -178.2591 61.7654 60.4322 -179.8364 -60.1089 -178.0285 -58.2971 61.4304 -60.9502 58.7813 178.5087 -0.1663 179.9201 179.9171 0.0035 -179.9305 0.1892 -0.013 -179.8932 -179.907 0.0606 0.0078 179.9754 0.0112 -179.9649 179.9017 -0.0743 179.9596 -0.0095 -0.0101 -179.9792 -179.9691 0.0066 0.0 179.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 8788 LenP2D= 27658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.13D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00368 0.00375 0.00391 0.00471 0.00485 0.01346 0.01410 0.01555 0.01555 0.01968 0.02080 0.02156 0.02157 0.02157 0.02168 0.02178 0.02184 0.02187 0.02189 0.02206 0.03456 0.03462 0.03524 0.03543 0.03632 0.04809 0.04816 0.04835 0.04866 0.04900 0.05388 0.05457 0.05535 0.05621 0.08309 0.08373 0.08439 0.08449 0.08455 0.10016 0.10696 0.10835 0.12167 0.12229 0.12271 0.12286 0.12290 0.13576 0.14981 0.15756 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16040 0.16127 0.20600 0.21881 0.21904 0.21909 0.21979 0.22064 0.22331 0.22542 0.23499 0.24687 0.24994 0.25000 0.26406 0.28990 0.29341 0.29450 0.29554 0.29761 0.30409 0.30957 0.33458 0.33975 0.33980 0.33983 0.33992 0.34005 0.34010 0.34038 0.34055 0.34086 0.34115 0.34126 0.34180 0.34203 0.34261 0.34280 0.34293 0.34548 0.35151 0.35429 0.35567 0.37079 0.41833 0.42464 0.43358 0.43995 0.45727 0.45754 0.46318 0.46495 0.47142 0.51671 0.52196 0.57363 RFO step: Lambda=-1.92479804D-06. 1 2 3 0.00154138 0.00000221 0.00000000 0.00000076 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.77493 2.66136 2.65092 2.76056 2.65051 1.91732 1.91761 2.92049 2.91995 2.09746 2.09739 2.92065 2.09831 2.09837 2.92137 2.09816 2.09825 2.89272 2.09157 2.09155 2.91790 2.09613 2.09610 2.10172 2.10165 2.09098 2.08927 2.09101 2.70410 2.66420 2.66513 2.67178 2.06710 2.69412 2.06935 2.67584 2.07125 2.07852 2.09507 2.09508 2.04094 2.04716 2.11285 2.10414 2.06620 1.97724 1.90630 1.90636 1.90782 1.90803 1.85404 1.96816 1.90476 1.90477 1.91351 1.91363 1.85558 1.97679 1.90896 1.90863 1.90586 1.90570 1.85387 1.95903 1.92137 1.92139 1.89772 1.89769 1.86394 1.97196 1.90458 1.90475 1.91244 1.91244 1.85391 1.86840 1.91904 1.91882 1.93412 1.93444 1.88926 1.93655 1.94713 1.93636 1.88172 1.87770 1.88162 2.02869 2.18757 2.06693 2.01724 2.16614 2.09981 2.11960 2.09302 2.07056 2.10886 2.09509 2.07923 2.09464 2.11647 2.07207 2.09910 2.08898 2.09510 1.83310 1.94696 1.94699 1.91376 1.91371 1.90797 3.13922 -1.04169 1.03668 -3.13906 0.00284 3.14119 -0.00045 -3.14099 -1.06908 1.07032 0.00064 -3.14093 3.14093 -0.00065 3.14105 -1.01112 1.00989 1.01006 3.14108 -1.12110 -1.01084 1.12017 3.14118 -3.14095 1.01214 -1.01131 -1.01081 -3.14090 1.11883 1.01187 -1.11822 3.14151 -3.13923 -1.02278 1.02752 1.01788 3.13434 -1.09855 -1.01306 1.10340 -3.12950 3.14084 1.00876 -1.01014 -1.01052 3.14059 1.12169 1.00957 -1.12251 -3.14142 3.14094 1.04830 -1.04968 1.01097 -1.08167 3.10353 -1.01226 -3.10490 1.08030 1.04484 -3.13979 -1.04149 -3.11068 -1.01212 1.08618 -1.08305 1.01551 3.11381 0.00025 -3.14129 3.14156 0.00001 3.14135 -0.00024 0.00007 -3.14151 3.14157 0.00001 -0.00007 3.14155 -0.00009 3.14150 3.14149 -0.00011 -3.14152 0.00005 0.00004 -3.14157 -3.14159 0.00002 0.00003 -3.14156 0.00043 -0.00020 0.00024 0.00028 0.00016 0.00002 0.00000 0.00001 0.00002 0.00001 0.00004 0.00007 0.00002 0.00000 0.00003 0.00004 0.00002 -0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00010 -0.00009 0.00002 0.00003 0.00002 -0.00007 0.00015 0.00025 0.00024 0.00003 0.00017 -0.00002 0.00003 0.00004 0.00012 -0.00008 -0.00008 -0.00012 0.00032 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00008 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00012 0.00011 -0.00006 0.00013 -0.00007 -0.00004 0.00019 -0.00015 0.00000 0.00016 -0.00016 -0.00002 -0.00002 0.00004 -0.00005 -0.00001 0.00006 0.00003 -0.00006 -0.00006 -0.00004 -0.00003 0.00016 0.00001 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00005 -0.00005 0.00000 0.00006 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00075 0.00011 0.00022 0.00045 0.00006 0.00000 -0.00001 -0.00008 -0.00004 -0.00007 -0.00008 -0.00009 -0.00006 -0.00006 -0.00006 -0.00008 -0.00007 -0.00020 -0.00007 -0.00007 -0.00010 -0.00006 -0.00006 -0.00017 -0.00017 -0.00007 -0.00008 -0.00007 0.00001 -0.00011 -0.00022 -0.00002 -0.00009 -0.00002 -0.00007 -0.00020 -0.00003 -0.00011 -0.00011 -0.00012 -0.00004 -0.00042 0.00003 0.00012 -0.00015 0.00008 0.00006 -0.00008 0.00000 -0.00003 -0.00004 0.00004 0.00001 -0.00002 -0.00002 0.00005 -0.00006 0.00011 -0.00007 0.00005 -0.00007 0.00001 -0.00004 0.00010 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0.00001 0.00003 0.00005 0.00000 -0.00004 -0.00005 -0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00006 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00107 -0.00049 0.00051 0.00076 0.00025 0.00003 0.00001 0.00001 0.00001 0.00007 0.00013 0.00024 0.00007 0.00002 0.00009 0.00014 0.00007 -0.00017 0.00010 0.00013 -0.00004 0.00005 0.00008 -0.00026 -0.00024 0.00009 0.00009 0.00008 -0.00013 0.00022 0.00047 0.00048 0.00013 0.00038 -0.00005 0.00007 0.00011 0.00035 -0.00024 -0.00024 -0.00100 0.00127 -0.00018 -0.00009 0.00027 -0.00005 0.00003 0.00004 0.00004 -0.00011 0.00007 -0.00040 0.00007 0.00004 0.00016 0.00006 0.00011 -0.00005 -0.00020 0.00007 0.00001 0.00011 0.00007 -0.00009 0.00006 0.00006 0.00008 0.00023 -0.00035 -0.00023 0.00022 0.00007 -0.00009 -0.00011 0.00017 -0.00063 -0.00056 -0.00029 0.00022 0.00007 0.00116 0.00005 -0.00011 0.00018 -0.00014 0.00008 -0.00006 0.00009 -0.00059 0.00050 -0.00023 0.00058 -0.00035 -0.00017 0.00095 -0.00078 -0.00002 0.00088 -0.00086 -0.00013 -0.00012 0.00025 -0.00022 -0.00015 0.00037 0.00022 -0.00037 -0.00036 -0.00031 -0.00029 0.00105 0.00148 0.00104 0.00194 0.00004 0.00012 -0.00019 -0.00002 -0.00005 -0.00049 0.00035 -0.00009 -0.00021 0.00027 0.00015 0.00075 0.00073 0.00092 0.00071 0.00070 0.00089 0.00060 0.00058 0.00077 -0.00032 -0.00014 -0.00016 -0.00028 -0.00011 -0.00013 -0.00025 -0.00007 -0.00009 -0.00080 -0.00072 -0.00107 -0.00073 -0.00065 -0.00100 -0.00098 -0.00090 -0.00125 0.00078 0.00089 0.00053 0.00049 0.00060 0.00024 0.00064 0.00075 0.00039 0.00044 0.00139 -0.00026 0.00037 0.00132 -0.00033 0.00062 0.00156 -0.00009 -0.00066 -0.00088 -0.00091 -0.00060 -0.00082 -0.00085 -0.00050 -0.00073 -0.00076 0.00019 0.00002 0.00012 -0.00005 -0.00009 0.00006 -0.00002 0.00014 -0.00009 -0.00015 0.00010 0.00003 0.00004 0.00013 -0.00012 -0.00002 -0.00020 -0.00008 -0.00014 -0.00002 0.00014 0.00005 0.00001 -0.00008 0.00183 -0.00038 0.00073 0.00122 0.00031 0.00003 0.00000 -0.00007 -0.00003 0.00000 0.00005 0.00015 0.00001 -0.00004 0.00003 0.00005 0.00000 -0.00037 0.00004 0.00006 -0.00015 -0.00001 0.00002 -0.00043 -0.00041 0.00001 0.00001 0.00000 -0.00012 0.00011 0.00025 0.00045 0.00004 0.00036 -0.00012 -0.00014 0.00007 0.00024 -0.00035 -0.00035 -0.00104 0.00085 -0.00015 0.00003 0.00012 0.00003 0.00009 -0.00004 0.00003 -0.00014 0.00002 -0.00036 0.00008 0.00002 0.00014 0.00011 0.00005 0.00006 -0.00027 0.00012 -0.00007 0.00012 0.00003 0.00001 0.00000 -0.00001 0.00014 0.00024 -0.00039 -0.00016 0.00015 0.00002 0.00001 -0.00008 0.00007 -0.00078 -0.00091 -0.00068 0.00045 0.00029 0.00156 0.00010 -0.00005 0.00017 -0.00018 0.00001 -0.00006 0.00004 -0.00044 0.00040 -0.00029 0.00050 -0.00021 -0.00022 0.00120 -0.00099 -0.00007 0.00111 -0.00104 -0.00018 -0.00001 0.00020 -0.00010 -0.00019 0.00029 -0.00011 -0.00053 -0.00052 -0.00016 -0.00013 0.00138 0.00156 0.00112 0.00206 -0.00009 -0.00007 -0.00016 -0.00001 -0.00006 -0.00059 0.00043 -0.00012 -0.00023 0.00029 0.00019 0.00062 0.00061 0.00072 0.00049 0.00048 0.00059 0.00043 0.00042 0.00053 0.00061 0.00085 0.00090 0.00078 0.00102 0.00106 0.00075 0.00099 0.00103 -0.00180 -0.00161 -0.00210 -0.00175 -0.00156 -0.00205 -0.00194 -0.00176 -0.00224 -0.00022 -0.00023 -0.00041 -0.00057 -0.00058 -0.00076 -0.00050 -0.00051 -0.00069 0.00077 0.00210 -0.00037 0.00067 0.00199 -0.00047 0.00093 0.00225 -0.00021 -0.00081 -0.00101 -0.00101 -0.00072 -0.00092 -0.00092 -0.00067 -0.00088 -0.00087 0.00018 0.00003 0.00015 0.00000 -0.00010 0.00002 -0.00007 0.00005 -0.00009 -0.00015 0.00007 0.00001 0.00005 0.00013 -0.00006 0.00001 -0.00019 -0.00009 -0.00013 -0.00003 0.00013 0.00006 0.00003 -0.00005 2.77676 2.66098 2.65165 2.76177 2.65082 1.91735 1.91761 2.92042 2.91992 2.09746 2.09745 2.92079 2.09832 2.09833 2.92139 2.09821 2.09825 2.89235 2.09161 2.09161 2.91775 2.09613 2.09612 2.10128 2.10125 2.09100 2.08929 2.09101 2.70398 2.66431 2.66538 2.67224 2.06714 2.69448 2.06922 2.67571 2.07133 2.07876 2.09472 2.09472 2.03990 2.04802 2.11270 2.10416 2.06632 1.97727 1.90640 1.90632 1.90786 1.90789 1.85406 1.96780 1.90483 1.90479 1.91365 1.91374 1.85563 1.97685 1.90870 1.90875 1.90579 1.90582 1.85390 1.95904 1.92137 1.92138 1.89786 1.89793 1.86355 1.97181 1.90473 1.90477 1.91245 1.91236 1.85399 1.86762 1.91813 1.91814 1.93457 1.93473 1.89083 1.93665 1.94707 1.93653 1.88154 1.87772 1.88156 2.02873 2.18713 2.06733 2.01695 2.16663 2.09960 2.11938 2.09423 2.06958 2.10880 2.09620 2.07819 2.09446 2.11646 2.07226 2.09901 2.08879 2.09539 1.83299 1.94643 1.94647 1.91360 1.91357 1.90935 3.14077 -1.04057 1.03874 -3.13916 0.00277 3.14102 -0.00046 -3.14106 -1.06967 1.07075 0.00052 -3.14116 3.14122 -0.00046 -3.14151 -1.01051 1.01060 1.01056 3.14156 -1.12052 -1.01041 1.12059 -3.14148 -3.14034 1.01299 -1.01041 -1.01003 -3.13989 1.11989 1.01262 -1.11723 -3.14064 -3.14103 -1.02439 1.02542 1.01614 3.13278 -1.10060 -1.01500 1.10164 -3.13174 3.14063 1.00853 -1.01055 -1.01108 3.14001 1.12092 1.00907 -1.12302 3.14107 -3.14147 1.05040 -1.05005 1.01164 -1.07968 3.10306 -1.01133 -3.10265 1.08009 1.04402 -3.14080 -1.04249 -3.11141 -1.01305 1.08526 -1.08372 1.01464 3.11295 0.00043 -3.14127 -3.14147 0.00002 3.14125 -0.00022 0.00000 -3.14147 3.14148 -0.00014 0.00000 3.14156 -0.00003 -3.14156 3.14143 -0.00010 3.14147 -0.00004 -0.00009 3.14159 -3.14145 0.00008 0.00005 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000070 0.006123 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.213666e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 17 17 9 11 12 17 15 36 37 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 12 13 14 16 33 15 34 16 35 38 39 40 1.4684 1.4083 1.4028 1.4608 1.4026 1.0146 1.0148 1.5455 1.5452 1.1099 1.1099 1.5455 1.1104 1.1104 1.5459 1.1103 1.1103 1.5308 1.1068 1.1068 1.5441 1.1092 1.1092 1.1122 1.1121 1.1065 1.1056 1.1065 1.431 1.4098 1.4103 1.4138 1.0939 1.4257 1.0951 1.416 1.0961 1.0999 1.1087 1.1087 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 12 15 15 36 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 1 1 1 7 7 28 8 8 8 30 30 31 1 1 12 2 2 11 11 11 16 12 12 15 3 3 14 13 13 15 2 2 2 38 38 39 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 17 36 37 37 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 12 13 13 11 14 14 16 33 33 15 34 34 14 16 16 15 35 35 38 39 40 39 40 40 116.9375 117.2939 121.0574 120.5581 118.3845 113.2876 109.2231 109.2262 109.3102 109.3219 106.2286 112.7672 109.1344 109.1352 109.6363 109.6429 106.3168 113.2617 109.3756 109.3563 109.1977 109.1886 106.2186 112.2442 110.0865 110.0877 108.7313 108.7297 106.7957 112.9851 109.1242 109.1341 109.5749 109.5747 106.2213 107.0515 109.953 109.9406 110.8169 110.835 108.2468 110.9561 111.5621 110.9453 107.8148 107.5844 107.8088 116.2352 125.3387 118.4261 115.5793 124.1105 120.3102 121.4441 119.9213 118.6345 120.8291 120.04 119.1309 120.0142 121.2651 118.7207 120.2698 119.6898 120.0405 105.029 111.5527 111.5544 109.6501 109.6474 109.3185 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 11 11 9 9 17 17 12 12 12 36 36 37 37 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 13 13 1 1 12 12 2 2 11 11 11 11 33 33 12 12 34 34 3 3 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 11 11 12 12 17 17 17 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 7 28 29 12 13 11 14 38 39 40 14 16 14 16 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 2 14 2 14 16 33 16 33 15 34 15 34 15 35 15 35 3 16 3 16 13 35 13 179.8639 -59.6845 59.3974 -179.8551 0.1625 179.9768 -0.026 -179.9656 -61.2535 61.3247 0.0369 -179.962 179.9619 -0.037 -180.0308 -57.9328 57.8622 57.8725 179.9705 -64.2345 -57.9168 64.1812 -180.0237 -179.9634 57.9913 -57.9438 -57.9152 -179.9606 64.1043 57.9759 -64.0694 -180.0045 -179.8647 -58.6008 58.8725 58.3203 179.5843 -62.9424 -58.0441 63.2199 -179.3069 179.9571 57.7979 -57.8768 -57.8983 179.9425 64.2678 57.844 -64.3152 180.0101 -180.0372 60.0633 -60.1424 57.9242 -61.9753 177.819 -57.9982 -177.8978 61.8966 59.8646 -179.8966 -59.6728 -178.2291 -57.9903 62.2334 -62.0541 58.1846 178.4084 0.0144 -179.9829 -180.0019 0.0007 179.9858 -0.0135 0.0038 -179.9955 179.9988 0.0006 -0.0041 179.9977 -0.005 -180.0055 179.9944 -0.0062 180.004 0.003 0.0022 180.0012 -179.9996 0.001 0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.747653 11.311307 1.430950 0.000000 2.503577 3.688869 3.743872 6.810991 5.356352 7.905851 4.398274 9.320398 2.893393 10.465586 1.409834 2.440475 0.000000 3.714984 2.485125 2.449544 8.697558 7.449170 10.019676 6.123704 11.279031 4.916027 12.589980 2.464476 1.410327 2.813920 0.000000 4.268821 3.776577 1.402587 9.084313 7.700099 10.275651 6.559009 11.640009 5.158795 12.848358 2.863146 2.466250 2.454041 1.425668 0.000000 3.784133 4.229673 2.456383 8.221762 6.756084 9.290423 5.807636 10.720716 4.307160 11.839567 2.462979 2.829041 1.413848 2.444944 1.415996 0.000000 4.119612 1.460823 5.147231 8.576154 7.723440 10.078826 6.188688 11.051794 5.587744 12.520243 3.733782 2.445663 4.885517 2.866545 4.292147 5.117128 0.000000 5.094886 7.170318 10.646367 1.109929 2.179432 2.180310 2.799259 2.810356 4.222549 4.249482 6.436854 7.427184 7.077273 8.770833 9.255554 8.481736 8.432044 0.000000 5.096683 7.170551 10.647366 1.109893 2.179445 2.180435 2.799643 2.811002 4.224223 4.250425 6.438308 7.427943 7.079185 8.771538 9.256666 8.483379 8.431670 1.775491 0.000000 4.125472 6.680485 9.057080 2.178612 1.110377 2.808170 2.185185 4.250702 2.790268 5.273750 5.165597 6.447279 5.348051 7.604090 7.730836 6.701913 8.106103 3.093981 2.533050 0.000000 4.123871 6.680952 9.056320 2.178648 1.110411 2.807643 2.185295 4.249983 2.788208 5.272517 5.164322 6.447021 5.345879 7.603839 7.729947 6.700167 8.107234 2.533415 3.094015 1.777288 0.000000 6.539968 8.996086 11.626890 2.181432 2.812322 1.110299 4.251833 2.179784 5.258252 2.802853 7.686194 8.924228 7.900996 10.136188 10.299376 9.251737 10.376007 3.096700 2.537027 2.581690 3.133367 0.000000 6.537860 8.995251 11.625150 2.181217 2.811665 1.110347 4.250958 2.179701 5.256158 2.802301 7.684214 8.922866 7.898464 10.134813 10.297564 9.249398 10.375686 2.536843 3.096641 3.133443 2.580366 1.776033 0.000000 2.621864 4.662673 8.175066 2.817266 2.188313 4.259912 1.106812 5.287482 2.157874 6.691758 3.962481 4.871276 4.789566 6.216187 6.782459 6.158736 5.979321 2.586549 3.137486 3.103688 2.545526 4.796354 4.454832 0.000000 2.622449 4.661236 8.172902 2.819409 2.188318 4.261668 1.106799 5.290342 2.157844 6.694510 3.961589 4.869703 4.788693 6.214220 6.780546 6.157288 5.977355 3.140296 2.589342 2.543575 3.103761 4.456421 4.797132 1.777076 0.000000 7.635921 9.710452 13.155490 2.806427 4.248739 2.178034 5.268132 1.109225 6.655964 2.182258 8.967612 9.990899 9.513414 11.332285 11.770815 10.918081 10.937108 2.578302 3.130691 4.781681 4.439165 3.093308 2.533307 5.164846 5.464660 0.000000 7.638426 9.712021 13.157649 2.807194 4.249689 2.178151 5.269515 1.109210 6.658226 2.182245 8.969978 9.992842 9.516092 11.334219 11.773033 10.920631 10.938237 3.130909 2.579862 4.440486 4.781892 2.533235 3.093345 5.462587 5.169202 1.774296 0.000000 2.123173 4.631900 6.486748 4.256480 2.819280 5.290811 2.188661 6.695365 1.112181 7.828021 2.743028 4.082422 2.839315 5.105321 5.164017 4.184537 6.068008 4.440711 4.789264 3.154371 2.594503 5.477663 5.174783 2.521989 3.092268 6.810710 7.043900 0.000000 2.122991 4.629241 6.483176 4.258617 2.820176 5.293194 2.188867 6.698474 1.112148 7.831368 2.740752 4.079395 2.837246 5.101830 5.160623 4.181785 6.064810 4.789667 4.444998 2.597745 3.152170 5.179388 5.477374 3.092405 2.521688 7.044689 6.816355 1.802331 0.000000 9.080224 11.457033 14.236745 4.283584 5.317289 2.843584 6.718663 2.197878 7.834595 1.106501 10.271461 11.480610 10.503883 12.722216 12.908572 11.851576 12.794642 4.814266 4.473529 5.198626 5.494331 2.616950 3.165236 7.080257 6.854763 3.108325 2.547669 7.997024 7.796269 0.000000 9.764710 11.972315 15.161943 4.780134 6.098068 3.540156 7.352712 2.204841 8.641969 1.105596 11.049714 12.163720 11.443145 13.473375 13.797148 12.830287 13.235993 4.937621 4.939317 6.263714 6.261979 3.819859 3.818554 7.469217 7.472855 2.530246 2.531459 8.796009 8.800030 1.787521 0.000000 9.076652 11.454574 14.232849 4.281969 5.314849 2.841928 6.716206 2.197753 7.830962 1.106515 10.267757 11.477468 10.499507 12.718918 12.904712 11.847211 12.792691 4.471639 4.813691 5.492864 5.194837 3.163530 2.614484 6.850563 7.080558 2.548699 3.108261 7.789179 7.996080 1.785637 1.787464 0.000000 2.777322 4.568269 4.616166 6.286248 4.765958 7.230598 4.089228 8.703652 2.570445 9.750084 2.173170 3.438083 1.093863 3.907653 3.434776 2.162819 5.858793 6.646428 6.648920 4.654527 4.651180 7.158370 7.155219 4.614132 4.613925 8.964016 8.967035 2.327774 2.327290 9.739605 10.765640 9.734700 0.000000 4.585935 2.753486 2.672819 9.557910 8.380285 10.929827 6.990958 12.134646 5.883244 13.487078 3.457299 2.175869 3.908968 1.095051 2.179829 3.434818 2.534675 9.575808 9.576162 8.573204 8.573415 11.079249 11.078198 7.004513 7.002327 12.145420 12.147116 6.112664 6.108996 13.646804 14.337310 13.643838 5.002675 0.000000 4.674713 5.325207 2.704223 8.761850 7.246316 9.701527 6.479698 11.182640 4.949837 12.203035 3.448448 3.925043 2.176102 3.443460 2.181812 1.096060 6.192308 9.085646 9.087523 7.095471 7.093284 9.589889 9.587259 6.899932 6.898561 11.434900 11.437610 4.694540 4.692147 12.157696 13.230668 12.152952 2.480945 4.346745 0.000000 6.233878 5.064976 1.014603 11.143425 9.789495 12.369183 8.592652 13.711516 7.239016 14.944353 4.862047 4.067639 4.563423 2.664323 2.113051 3.377111 4.983832 11.272138 11.272759 9.826948 9.826705 12.399450 12.398075 8.746927 8.744457 13.813008 13.814901 7.249187 7.245254 15.010349 15.880631 15.006815 5.507832 2.453619 3.715411 0.000000 6.268809 5.835274 1.014756 10.889386 9.430438 11.963041 8.440868 13.395147 6.962704 14.507245 4.866091 4.567964 4.078983 3.372018 2.108129 2.674657 6.138558 11.119834 11.120959 9.353187 9.352184 11.902729 11.900836 8.724004 8.721794 13.579881 13.582117 6.821136 6.817610 14.500029 15.503158 14.495888 4.777742 3.684781 2.491888 1.742997 0.000000 4.512857 2.043794 6.246821 8.498509 7.827161 10.033208 6.282815 10.875860 5.943305 12.382365 4.441242 3.322625 5.713659 3.939726 5.361749 6.100883 1.099907 8.274432 8.273610 8.284109 8.285713 10.394727 10.394823 5.969993 5.968124 10.698541 10.699305 6.499267 6.496305 12.708513 13.024033 12.707123 6.611971 3.628104 7.189427 6.070486 7.236496 0.000000 4.650921 2.133789 4.901492 9.192010 8.293652 10.676309 6.781451 11.677084 6.093624 13.130927 4.105397 2.772696 5.113593 2.854225 4.210134 5.165750 1.108664 9.153375 8.975881 8.549824 8.736881 10.877560 11.023885 6.720522 6.474826 11.643427 11.505940 6.646790 6.393412 13.329334 13.861465 13.447918 6.123773 2.331486 6.196227 4.638302 5.895230 1.805287 0.000000 4.651185 2.133812 4.902301 9.193630 8.295749 10.678106 6.783172 11.678372 6.094963 13.132255 4.105987 2.773229 5.114335 2.854890 4.210946 5.166600 1.108666 8.977581 9.154338 8.738160 8.553349 11.026239 10.879244 6.478635 6.720058 11.505864 11.645627 6.398330 6.644875 13.451531 13.862261 13.328900 6.124492 2.331959 6.197136 4.639232 5.896265 1.805258 1.808735 0.000000 1.1769666 0.1145097 0.1049129 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= 202 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 8725 LenP2D= 27337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.79D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.066929869343 -751.195687850717 -0.128757981374 -751.429888553719 -0.234200703002 -751.427950832242 0.001937721477 -751.447996805372 -0.020045973130 -751.449180744181 -0.001183938809 -751.449221191338 -0.000040447156 -751.449228310543 -0.000007119206 -751.449451240860 -0.000222930317 -751.449451367996 -0.000000127135 -751.449451467980 -0.000000099985 -751.449451518362 -0.000000050382 -751.449451525933 -0.000000007571 -751.449451526132 -0.000000000198 -751.449451526167 -0.000000000036 -751.449451526156 0.000000000011 -751.449451526 16 7.487387644803e+02 -4.044092075088e+03 1.397473379288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905436. IVT= 161622 IEndB= 161622 NGot= 2818572288 MDV= 2543775901 LenX= 2543775901 LenY= 2543728804 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.45655950e-01 -4.82513072e-01 -3.61572851e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006376677 0.037854408 -0.000235229 0.028505012 0.022240806 0.000057161 0.005821816 0.004515246 0.000000060 0.002761528 -0.003607950 -0.000427692 0.000583309 0.005798386 0.000594861 -0.003980072 0.004261900 -0.000735726 -0.004198972 0.003384849 0.000915019 -0.002398589 -0.003757128 0.000099567 0.021737458 0.002364492 -0.000635168 0.005947370 0.002066205 0.000374095 0.021711844 -0.015487610 0.000048840 -0.026089732 0.000036936 -0.000018213 -0.015883925 -0.016331202 0.000113168 -0.009378570 -0.005409508 -0.000055425 -0.023598199 -0.019753707 -0.000097345 0.002747898 -0.012112752 0.000038231 -0.002523981 0.019031746 -0.000063625 -0.000712189 0.005427715 0.005893968 -0.000132333 0.005469512 -0.005816497 0.000562127 -0.005754610 -0.006171452 -0.000129780 -0.005872124 0.006186778 0.000443324 -0.005710585 -0.006061616 0.000686673 -0.005497400 0.006145476 -0.000101153 0.003117011 0.005809608 -0.000200450 0.002903497 -0.005961100 -0.000490829 0.005872305 0.005743033 -0.001483637 0.005859702 -0.005533759 -0.001653460 -0.009011430 0.005278079 -0.002026508 -0.009164053 -0.004961928 0.000389686 -0.004814442 -0.005492238 0.007970545 0.001827397 -0.000284450 0.001066495 -0.005087877 0.005281403 0.006960392 0.002461213 0.000027743 -0.001383288 0.006176601 -0.000015714 -0.001953588 -0.005958254 0.000008287 -0.003841037 -0.000607246 -0.000020111 -0.002184090 -0.002194347 -0.000007587 0.005660512 0.003828404 0.000022678 -0.007753587 -0.004177569 -0.004147445 -0.007834697 -0.004188538 0.004104264 0.037854408 0.008376504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.467139725489 -751.467213871571 -0.000074146081 -751.467194409588 0.000019461983 -751.467221759944 -0.000027350356 -751.467395356543 -0.000173596599 -751.467395406607 -0.000000050064 -751.467395524667 -0.000000118060 -751.467395580143 -0.000000055476 -751.467395589866 -0.000000009723 -751.467395590217 -0.000000000351 -751.467395590231 -0.000000000014 -751.467395590233 -0.000000000001 -751.467395590 12 7.475981125218e+02 -4.006473399099e+03 1.379468780683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905436. IVT= 161622 IEndB= 161622 NGot= 2818572288 MDV= 2543775901 LenX= 2543775901 LenY= 2543728804 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13234 0.85934 0.94543 0.90948 0.95146 1.15646 1.31970 0.15952 0.34633 0.46212 1.13234 0.85934 0.94764 0.90112 1.14242 0.97191 1.31242 0.32442 0.17634 0.47641 1.15901 0.83145 0.80771 0.75580 0.94607 0.97158 1.24027 0.19865 0.21700 0.58582 1.17431 0.81422 0.72408 0.61864 0.85738 0.87775 0.91672 0.04261 0.13952 0.20268 1.17430 0.81425 0.72283 0.61919 0.85788 0.87941 0.91577 0.05675 0.14395 0.18422 1.17432 0.81423 0.72477 0.61221 0.85876 0.87683 0.91379 0.04046 0.13987 0.19676 1.17427 0.81417 0.72391 0.62343 0.85123 0.88288 0.93377 0.05096 0.12980 0.22127 1.17431 0.81428 0.72456 0.60687 0.85244 0.87956 0.91689 0.04641 0.14220 0.19842 1.17441 0.81412 0.74410 0.62537 0.77148 0.85345 0.95710 0.04258 0.12609 0.20048 1.17426 0.81436 0.72498 0.68410 0.88283 0.90000 0.91572 0.16680 0.20018 0.23296 1.17434 0.81404 0.76486 0.29987 0.77741 0.91985 0.86744 -0.07071 0.01527 0.21160 1.17441 0.81392 0.77017 0.34026 0.94894 0.76028 0.83206 -0.01291 -0.03146 0.20800 1.17432 0.81415 0.74695 0.51788 0.93349 0.90624 0.79722 0.06610 0.04496 0.29042 1.17422 0.81416 0.73582 0.53980 0.90639 0.90266 0.85669 0.21195 0.09408 0.32208 1.17441 0.81408 0.76501 0.31955 0.84176 0.92641 0.79413 -0.11471 -0.25400 0.18096 1.17427 0.81416 0.73695 0.55372 0.89484 0.91424 0.83562 0.12978 0.14047 0.28148 1.17435 0.81431 0.74782 0.68512 0.82580 0.84898 0.96105 0.13212 0.16334 0.18579 0.51345 0.29496 0.51347 0.29484 0.51351 0.29847 0.51349 0.29869 0.51349 0.29942 0.51348 0.29957 0.51173 0.27402 0.51175 0.27396 0.51413 0.29040 0.51414 0.29034 0.51451 0.28795 0.51451 0.28783 0.51097 0.27948 0.51142 0.27317 0.51096 0.27953 0.51778 0.23601 0.51549 0.25510 0.51559 0.27221 0.49719 0.20500 0.49662 0.20219 0.51332 0.24239 0.51181 0.27273 0.51180 0.27272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.242158 -0.244362 -0.713369 -0.367899 -0.368556 -0.352000 -0.405675 -0.355938 -0.309203 -0.696196 0.226032 0.196323 -0.291745 -0.557839 0.552403 -0.475545 -0.538688 0.191586 0.191694 0.188021 0.187816 0.187088 0.186954 0.214247 0.214296 0.195462 0.195526 0.197547 0.197663 0.209545 0.215408 0.209509 0.246216 0.229409 0.212200 0.297810 0.301194 0.244287 0.215463 0.215479 0.00000 -8.70829905e-01 -3.86830748e-01 -1.73051236e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2134 -0.9832 -0.0044 2.4220 -73.3161 -94.5045 -108.4637 -1.0905 -0.0004 -0.0384 18.7787 -2.4098 -16.3689 -1.0905 -0.0004 -0.0384 -300.3156 10.5420 0.2927 -78.2272 5.7706 0.2108 2.0259 9.4638 0.2020 0.1755 -10909.0732 -1062.6199 -166.3043 124.6452 6.5491 -47.6291 0.8409 7.5386 1.5875 -1974.0981 -2138.3639 -243.0335 -0.3958 2.1061 -55.7399 0 -751.4673956 3.913E-9 1.262E-4 13.9615074,-1.7916022,-12.1699052,-0.8107771,-0.0002732,-0.0285795 C01[X(C14H23N1O2)] -0.8708299 -0.3868307 -0.0017305 @ -0.000476383 0.000226033 -0.000022678 0.000122749 -0.000036467 -0.000004606 -0.000187904 -0.000096382 -0.000003390 -0.000046068 0.000007523 0.000009932 0.000036211 -0.000103344 -0.000004963 0.000023061 -0.000006185 0.000026069 -0.000122763 0.000001044 -0.000003430 -0.000008592 0.000055718 0.000005161 0.000426737 -0.000661250 0.000013611 -0.000068136 -0.000021374 0.000013895 -0.000043764 0.000272484 0.000019087 0.000308346 -0.000151950 0.000014835 0.000429948 0.000101021 -0.000007304 -0.000089565 0.000188303 -0.000002988 0.000108370 -0.000026783 -0.000004224 -0.000254870 -0.000165602 -0.000001346 -0.000432018 0.000099340 0.000001205 0.000001761 0.000002860 0.000015831 0.000007244 0.000016755 -0.000031380 0.000005393 -0.000013675 -0.000009929 0.000002788 0.000012542 0.000011170 -0.000011090 -0.000013059 -0.000036949 -0.000001431 -0.000006709 0.000014049 0.000005095 0.000045899 0.000007477 0.000014876 0.000067859 -0.000000923 0.000016335 -0.000007669 0.000018527 0.000010114 0.000003286 -0.000020375 -0.000050009 0.000154219 -0.000011423 -0.000012259 0.000152097 -0.000000108 0.000016543 -0.000006344 -0.000017568 0.000027368 0.000009383 -0.000011330 0.000022561 -0.000003253 0.000016325 -0.000082458 -0.000140551 0.000003491 -0.000077150 -0.000133916 -0.000000068 0.000031467 -0.000040245 0.000001342 0.000008930 0.000038440 0.000002336 0.000028138 -0.000003585 0.000003478 0.000019618 0.000119863 -0.000001363 0.000146063 0.000032659 -0.000003150 0.000144746 0.000031014 0.000001672 214.1552999999999 AuxInfo=1/0/N:10,17,8,6,4,5,7,16,13,9,14,15,11,12,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:40OONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1;s2s11;s11;s12;s3s14;s13s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000027216 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:10,17,8,6,4,5,7,16,13,9,14,15,11,12,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:40OONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1;s2s11;s11;s12;s3s14;s13s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12321.inp" -scrdir="/scratch/" chk=000027216-Freq.chk nprocshared=8 mem=21GB #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 000027216 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000677 0.000126 0.014829 0.004883 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.763014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.9391375756 216 500 216 65 65 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:10,17,8,6,4,5,7,16,13,9,14,15,11,12,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:40OONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1;s2s11;s11;s12;s3s14;s13s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.659190 0.000000 5.670758 4.934197 0.000000 4.985670 7.251055 10.468810 0.000000 3.810260 6.313441 9.064267 1.545455 0.000000 6.344647 8.725885 11.631911 1.545170 2.581502 0.000000 2.412007 4.794122 7.954849 2.574065 1.545539 3.959492 0.000000 7.566922 9.773507 13.015558 2.581507 3.964729 1.545921 5.155556 0.000000 1.468431 4.127538 6.536066 3.935922 2.554041 5.135534 1.530761 6.481401 0.000000 8.901653 11.210122 14.199221 3.960343 5.157991 2.576492 6.499108 1.544087 7.712024 0.000000 1.408329 2.397682 4.265683 6.290619 4.993801 7.570840 3.731284 8.866644 2.452223 10.145306 0.000000 2.410958 1.402808 3.742450 7.383768 6.213090 8.755580 4.815302 9.962034 3.747653 11.311307 1.430950 0.000000 2.503577 3.688869 3.743872 6.810991 5.356351 7.905851 4.398273 9.320398 2.893393 10.465586 1.409834 2.440475 0.000000 3.714984 2.485125 2.449544 8.697558 7.449169 10.019677 6.123704 11.279030 4.916027 12.589980 2.464476 1.410326 2.813920 0.000000 4.268820 3.776577 1.402587 9.084313 7.700098 10.275651 6.559009 11.640009 5.158795 12.848358 2.863146 2.466249 2.454041 1.425668 0.000000 3.784132 4.229673 2.456383 8.221762 6.756083 9.290423 5.807635 10.720715 4.307160 11.839566 2.462979 2.829041 1.413847 2.444944 1.415996 0.000000 4.119612 1.460823 5.147230 8.576154 7.723440 10.078827 6.188688 11.051794 5.587744 12.520243 3.733782 2.445663 4.885516 2.866544 4.292147 5.117127 0.000000 5.094887 7.170319 10.646367 1.109930 2.179432 2.180310 2.799260 2.810355 4.222549 4.249481 6.436854 7.427184 7.077274 8.770833 9.255554 8.481736 8.432044 0.000000 5.096683 7.170551 10.647365 1.109893 2.179445 2.180435 2.799643 2.811002 4.224223 4.250425 6.438307 7.427943 7.079185 8.771538 9.256666 8.483378 8.431670 1.775491 0.000000 4.125473 6.680485 9.057080 2.178612 1.110377 2.808170 2.185186 4.250701 2.790268 5.273749 5.165597 6.447279 5.348051 7.604090 7.730837 6.701913 8.106103 3.093981 2.533049 0.000000 4.123871 6.680952 9.056320 2.178648 1.110410 2.807643 2.185295 4.249983 2.788209 5.272517 5.164322 6.447021 5.345879 7.603839 7.729947 6.700166 8.107235 2.533414 3.094014 1.777288 0.000000 6.539969 8.996087 11.626890 2.181432 2.812322 1.110298 4.251833 2.179785 5.258253 2.802853 7.686194 8.924228 7.900996 10.136189 10.299376 9.251737 10.376008 3.096701 2.537027 2.581690 3.133367 0.000000 6.537861 8.995252 11.625150 2.181218 2.811665 1.110347 4.250958 2.179701 5.256158 2.802301 7.684214 8.922866 7.898464 10.134813 10.297564 9.249397 10.375686 2.536843 3.096641 3.133443 2.580366 1.776033 0.000000 2.621864 4.662673 8.175065 2.817266 2.188313 4.259913 1.106812 5.287482 2.157875 6.691758 3.962481 4.871276 4.789566 6.216187 6.782458 6.158735 5.979321 2.586549 3.137486 3.103688 2.545525 4.796354 4.454832 0.000000 2.622450 4.661236 8.172902 2.819409 2.188318 4.261669 1.106800 5.290342 2.157845 6.694511 3.961589 4.869703 4.788693 6.214220 6.780546 6.157288 5.977355 3.140297 2.589342 2.543575 3.103761 4.456422 4.797132 1.777077 0.000000 7.635922 9.710453 13.155490 2.806427 4.248739 2.178034 5.268133 1.109224 6.655965 2.182258 8.967612 9.990899 9.513414 11.332285 11.770814 10.918081 10.937108 2.578302 3.130692 4.781681 4.439165 3.093309 2.533307 5.164846 5.464661 0.000000 7.638427 9.712021 13.157649 2.807194 4.249689 2.178150 5.269515 1.109210 6.658226 2.182245 8.969977 9.992842 9.516092 11.334219 11.773033 10.920630 10.938237 3.130909 2.579862 4.440486 4.781891 2.533235 3.093345 5.462587 5.169202 1.774296 0.000000 2.123173 4.631900 6.486747 4.256480 2.819281 5.290812 2.188661 6.695366 1.112181 7.828022 2.743028 4.082422 2.839315 5.105320 5.164017 4.184536 6.068008 4.440712 4.789264 3.154372 2.594504 5.477663 5.174784 2.521988 3.092269 6.810711 7.043900 0.000000 2.122991 4.629241 6.483175 4.258617 2.820176 5.293194 2.188867 6.698474 1.112147 7.831369 2.740752 4.079395 2.837246 5.101829 5.160623 4.181785 6.064809 4.789667 4.444998 2.597746 3.152170 5.179389 5.477374 3.092405 2.521688 7.044690 6.816355 1.802332 0.000000 9.080224 11.457033 14.236745 4.283584 5.317289 2.843584 6.718663 2.197879 7.834595 1.106501 10.271461 11.480609 10.503883 12.722216 12.908571 11.851575 12.794642 4.814265 4.473529 5.198626 5.494330 2.616949 3.165236 7.080257 6.854763 3.108325 2.547669 7.997024 7.796270 0.000000 9.764710 11.972315 15.161943 4.780134 6.098069 3.540156 7.352713 2.204841 8.641969 1.105596 11.049714 12.163720 11.443145 13.473375 13.797148 12.830287 13.235993 4.937621 4.939317 6.263713 6.261979 3.819859 3.818554 7.469217 7.472855 2.530246 2.531459 8.796009 8.800030 1.787521 0.000000 9.076653 11.454574 14.232849 4.281969 5.314849 2.841928 6.716207 2.197753 7.830962 1.106515 10.267757 11.477468 10.499507 12.718918 12.904712 11.847211 12.792691 4.471639 4.813691 5.492864 5.194837 3.163530 2.614484 6.850563 7.080559 2.548699 3.108261 7.789179 7.996080 1.785637 1.787464 0.000000 2.777322 4.568269 4.616165 6.286249 4.765958 7.230599 4.089228 8.703652 2.570445 9.750085 2.173169 3.438082 1.093862 3.907653 3.434775 2.162818 5.858793 6.646428 6.648920 4.654527 4.651181 7.158371 7.155219 4.614132 4.613926 8.964016 8.967035 2.327774 2.327290 9.739605 10.765641 9.734700 0.000000 4.585935 2.753486 2.672819 9.557910 8.380285 10.929827 6.990958 12.134646 5.883244 13.487079 3.457300 2.175870 3.908968 1.095052 2.179829 3.434818 2.534675 9.575808 9.576163 8.573205 8.573416 11.079250 11.078198 7.004514 7.002328 12.145420 12.147116 6.112664 6.108996 13.646805 14.337311 13.643838 5.002675 0.000000 4.674712 5.325208 2.704223 8.761850 7.246316 9.701527 6.479698 11.182639 4.949837 12.203035 3.448449 3.925043 2.176102 3.443461 2.181813 1.096060 6.192308 9.085646 9.087523 7.095472 7.093284 9.589889 9.587259 6.899932 6.898561 11.434900 11.437610 4.694540 4.692147 12.157696 13.230668 12.152953 2.480944 4.346746 0.000000 6.233877 5.064976 1.014603 11.143425 9.789495 12.369183 8.592651 13.711515 7.239016 14.944353 4.862047 4.067639 4.563423 2.664323 2.113051 3.377111 4.983831 11.272139 11.272758 9.826949 9.826705 12.399450 12.398075 8.746927 8.744457 13.813008 13.814901 7.249187 7.245254 15.010349 15.880631 15.006815 5.507832 2.453619 3.715411 0.000000 6.268809 5.835274 1.014756 10.889387 9.430438 11.963042 8.440868 13.395147 6.962704 14.507245 4.866092 4.567964 4.078983 3.372018 2.108130 2.674658 6.138558 11.119835 11.120959 9.353188 9.352185 11.902730 11.900836 8.724004 8.721794 13.579881 13.582117 6.821136 6.817610 14.500029 15.503159 14.495889 4.777741 3.684781 2.491889 1.742997 0.000000 4.512856 2.043794 6.246822 8.498509 7.827161 10.033208 6.282814 10.875859 5.943305 12.382364 4.441242 3.322626 5.713659 3.939726 5.361749 6.100883 1.099908 8.274432 8.273610 8.284109 8.285713 10.394727 10.394823 5.969993 5.968124 10.698541 10.699304 6.499267 6.496305 12.708513 13.024033 12.707123 6.611971 3.628105 7.189428 6.070487 7.236497 0.000000 4.650921 2.133789 4.901491 9.192010 8.293652 10.676310 6.781451 11.677084 6.093624 13.130927 4.105397 2.772697 5.113592 2.854225 4.210134 5.165749 1.108664 9.153375 8.975881 8.549825 8.736882 10.877561 11.023885 6.720522 6.474826 11.643427 11.505940 6.646790 6.393411 13.329334 13.861465 13.447918 6.123772 2.331486 6.196227 4.638302 5.895230 1.805287 0.000000 4.651185 2.133812 4.902301 9.193630 8.295749 10.678106 6.783172 11.678372 6.094964 13.132255 4.105987 2.773229 5.114335 2.854889 4.210946 5.166599 1.108666 8.977581 9.154338 8.738160 8.553349 11.026239 10.879244 6.478635 6.720059 11.505864 11.645626 6.398330 6.644875 13.451531 13.862261 13.328901 6.124491 2.331959 6.197136 4.639231 5.896265 1.805259 1.808735 0.000000 C14H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:10,17,8,6,4,5,7,16,13,9,14,15,11,12,3,2,1/CRV:8.3,9.3,11.3,12.3,13.3,14.3/rA:40OONCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1;s2s11;s11;s12;s3s14;s13s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1769668 0.1145097 0.1049129 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= 11026 NPrTT= 55041 LenC2= 8725 LenP2D= 27337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.79D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -751.110332809526 -751.224721271454 -0.114388461929 -751.443665458210 -0.218944186756 -751.442208525156 0.001456933055 -751.466038493533 -0.023829968377 -751.467151855294 -0.001113361761 -751.467213615413 -0.000061760119 -751.467222225758 -0.000008610345 -751.467396894149 -0.000174668391 -751.467396912424 -0.000000018275 -751.467397072929 -0.000000160505 -751.467397121908 -0.000000048979 -751.467397127230 -0.000000005321 -751.467397127539 -0.000000000309 -751.467397127617 -0.000000000077 -751.467397127611 0.000000000005 -751.467397128 16 7.475981037695e+02 -4.006473426671e+03 1.379468788198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905800. IVT= 161986 IEndB= 161986 NGot= 2818572288 MDV= 2543775537 LenX= 2543775537 LenY= 2543728440 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755587. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 3.39D+02 1.29D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.49D+02 2.93D+00. 120 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 4.08D-01 9.88D-02. 119 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 1.69D-04 1.93D-03. 62 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 8.88D-09 9.25D-06. 5 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 5.37D-13 1.01D-07. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 5.69D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.419 -8.203 177.025 0.048 0.003 104.950 354.711 -27.020 332.647 0.119 -0.005 173.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1525.500S 2017-04-30T06:22:21.000+02:00 -18.77809 -18.76618 -13.99512 -9.94979 -9.94077 -9.93727 -9.93695 -9.93695 -9.89089 -9.88940 -9.88757 -9.88442 -9.88413 -9.88360 -9.88345 -9.88243 -9.87622 -0.95911 -0.93889 -0.82650 -0.74802 -0.72487 -0.69943 -0.67205 -0.66207 -0.64436 -0.61823 -0.59819 -0.55470 -0.53406 -0.52400 -0.51207 -0.50695 -0.47766 -0.46901 -0.44986 -0.42859 -0.41440 -0.40922 -0.40797 -0.40135 -0.38738 -0.37690 -0.37526 -0.37073 -0.35872 -0.34532 -0.34315 -0.32930 -0.32917 -0.32320 -0.31028 -0.30042 -0.29321 -0.28933 -0.27655 -0.27577 -0.27258 -0.26929 -0.26585 -0.25766 -0.25419 -0.21814 -0.18708 -0.14147 -0.01411 0.00795 0.04268 0.06621 0.07785 0.08871 0.09385 0.09710 0.09955 0.10699 0.11253 0.11984 0.12471 0.12960 0.14566 0.14780 0.15224 0.16019 0.16384 0.16681 0.17338 0.17661 0.17709 0.18036 0.18268 0.18895 0.19553 0.19711 0.20066 0.20812 0.20938 0.22510 0.22968 0.23455 0.24158 0.24851 0.25021 0.25677 0.26397 0.26956 0.27779 0.28234 0.28354 0.28407 0.30292 0.30598 0.31090 0.31214 0.31666 0.31919 0.32123 0.34174 0.35077 0.35464 0.35742 0.36439 0.37370 0.37471 0.39519 0.39818 0.40122 0.40822 0.42040 0.42355 0.42846 0.43694 0.43913 0.44775 0.45617 0.45947 0.48262 0.48451 0.49231 0.50355 0.52241 0.52283 0.53047 0.54479 0.56570 0.57088 0.59416 0.61912 0.64167 0.65666 0.67200 0.68546 0.72126 0.75368 0.77507 0.78772 0.81490 0.84393 0.86066 0.87108 0.89588 0.90071 0.91615 0.92557 0.94749 0.95985 0.96692 0.98542 0.99139 1.01001 1.01511 1.02752 1.03378 1.05422 1.06104 1.06444 1.06527 1.07703 1.08740 1.10065 1.11232 1.14681 1.14741 1.15855 1.16188 1.16515 1.17733 1.19534 1.20833 1.22129 1.27156 1.28895 1.30742 1.37934 1.41283 1.43211 1.49552 1.53560 1.80277 1.83543 22.28402 22.49261 22.52456 22.54964 22.56148 22.59566 22.60683 22.63370 22.66545 22.68653 22.68866 22.69573 22.71375 22.79885 31.50592 41.57305 41.59263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.242160 -0.244356 -0.713357 -0.367901 -0.368558 -0.351997 -0.405680 -0.355945 -0.309170 -0.696195 0.226000 0.196338 -0.291735 -0.557836 0.552393 -0.475548 -0.538711 0.191586 0.191695 0.188021 0.187816 0.187088 0.186954 0.214248 0.214296 0.195463 0.195527 0.197539 0.197655 0.209545 0.215408 0.209509 0.246213 0.229409 0.212202 0.297807 0.301191 0.244290 0.215469 0.215485 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.242160 -0.244356 -0.114359 0.015380 0.007279 0.022045 0.022864 0.035045 0.086024 -0.061733 0.226000 0.196338 -0.045522 -0.328427 0.552393 -0.263345 0.136534 0.00000 8.75011065e-01 -3.77237590e-01 3.69545068e-03 2.41418507e+02 -8.20268941e+00 1.77025205e+02 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