Gaussian 09 GINC-KIMIK2025 CBGUSER 000286293 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:21,11,12,16,17,18,19,10,6,7,15,20,8,9,13,14,5,2,1,3,4/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.3,16.3,18.1,20.1/rA:38OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6s7;s6;s7s11;s2s5s8;s1s3s9;s5;s15;s15;s16;s17;s4s18s19;s4;s6;s7;s8;s9;s10;s10;s11;s12;s5;s1;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30317.inp" -scrdir="/scratch/" chk=000286293.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286293 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 16 16 16 16 14 12 12 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 15.9949146 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 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 0 0 0 0 2 0 0 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 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 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 21 21 21 14 31 13 14 20 21 13 15 30 8 10 11 22 9 10 12 23 9 13 24 14 25 26 27 12 28 29 16 17 18 32 19 33 20 34 20 35 36 37 38 1.38 0.9951 1.217 1.2084 1.3798 1.4468 1.4053 1.4364 1.0204 1.5702 1.5645 1.5322 1.092 1.5718 1.5633 1.5312 1.095 1.5634 1.5263 1.1168 1.5024 1.1269 1.0973 1.0953 1.3459 1.0714 1.0717 1.4057 1.4127 1.3983 1.0883 1.3863 1.0978 1.398 1.0851 1.4119 1.0894 1.0935 1.0936 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 20 13 13 15 8 8 8 10 10 11 9 9 9 10 10 12 6 6 6 9 9 13 7 7 7 8 8 14 6 6 6 7 7 26 6 6 12 7 7 11 2 2 5 1 1 3 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 4 4 4 36 36 37 1 4 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 31 21 15 30 30 10 11 22 11 22 22 10 12 23 12 23 23 9 13 24 13 24 24 8 14 25 14 25 25 7 26 27 26 27 27 12 28 28 11 29 29 5 8 8 3 9 9 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 36 37 38 37 38 38 112.4377 117.7254 125.9793 118.8434 115.1706 100.2613 106.7432 114.736 99.9872 116.6876 116.2548 100.8623 105.2254 114.4851 100.0831 117.2432 116.6893 102.8171 113.3541 110.0676 111.0791 110.2547 109.1381 103.2475 110.6586 110.5254 114.9929 110.125 107.2875 93.2045 113.4299 114.6229 113.424 114.4379 107.4658 107.6212 122.3733 129.9947 107.5987 122.3163 130.0735 122.845 123.3914 113.7554 118.9832 112.053 128.959 117.4726 122.2879 120.2394 120.282 120.8133 118.9047 119.8326 120.1747 119.9927 118.7797 119.6018 121.6186 119.3068 121.323 119.3702 125.8357 112.6046 121.5597 110.4051 110.4072 101.7199 112.0218 110.9223 110.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 31 31 21 21 20 20 20 15 15 30 30 13 13 30 30 10 10 10 11 11 11 22 22 22 8 8 8 11 11 11 22 22 22 8 8 10 10 22 22 10 10 10 12 12 12 23 23 23 9 9 9 12 12 12 23 23 23 9 9 10 10 23 23 6 6 6 13 13 13 24 24 24 6 6 9 9 24 24 7 7 8 8 25 25 6 6 28 28 5 5 17 17 5 5 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 35 1 1 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 20 20 21 21 21 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 9 18 19 36 37 38 2 8 2 8 16 17 16 17 9 13 24 9 13 24 9 13 24 7 26 27 7 26 27 7 26 27 12 28 12 28 12 28 8 14 25 8 14 25 8 14 25 6 26 27 6 26 27 6 26 27 11 29 11 29 11 29 7 14 25 7 14 25 7 14 25 2 5 2 5 2 5 1 3 1 3 1 3 7 29 7 29 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 4 19 4 19 4 18 4 18 -2.1861 177.084 -0.2764 179.7529 62.3187 -62.1011 -179.8872 -0.9612 -179.9471 -179.9747 1.0394 -178.7868 1.3256 0.2584 -179.6291 -38.4826 -158.4824 78.9755 65.3161 -54.6838 -177.2258 -164.3519 75.6482 -46.8938 58.5928 175.8637 -60.1881 -50.6244 66.6465 -169.4053 -176.8699 -59.599 64.3492 -70.1012 108.8144 33.8953 -147.1891 160.4332 -20.6512 34.8662 -88.6828 152.6137 -68.8422 167.6088 48.9053 161.7053 38.1563 -80.5472 -57.1652 -174.441 61.7689 50.6365 -66.6392 169.5706 177.842 60.5663 -63.2239 70.4486 -108.4299 -33.8376 147.2838 -161.4119 19.7096 2.2035 122.8429 -115.8243 123.7633 -115.5972 5.7356 -115.122 5.5174 126.8502 115.8484 -65.172 0.6726 179.6522 -121.0959 57.8838 133.3187 -47.5024 16.8334 -163.9878 -106.0314 73.1475 -0.0595 178.7019 -178.864 -0.1026 -179.9121 0.0286 -0.0221 179.9186 179.9266 -0.0458 0.042 -179.9304 -0.0094 179.9661 -179.9513 0.0242 -0.0298 -179.9868 179.9426 -0.0144 -179.9466 0.0217 0.0784 -179.9533 179.9702 -0.002 -0.072 179.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10819 LenP2D= 34643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.15D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00213 0.00565 0.01020 0.01071 0.01208 0.01417 0.01546 0.01586 0.01609 0.01766 0.01926 0.01960 0.01972 0.02016 0.02053 0.02063 0.02091 0.02106 0.02111 0.02159 0.02192 0.02582 0.03243 0.03790 0.03892 0.03927 0.04271 0.04518 0.04646 0.04845 0.05120 0.05217 0.05380 0.05787 0.05873 0.06747 0.07454 0.09311 0.09433 0.09933 0.10597 0.11086 0.11932 0.12541 0.14244 0.15577 0.15741 0.15997 0.15998 0.16001 0.16003 0.16015 0.16024 0.16038 0.16345 0.17022 0.22002 0.22383 0.22426 0.22884 0.23044 0.23202 0.23539 0.23850 0.24668 0.24915 0.25080 0.25171 0.25683 0.26005 0.26365 0.27567 0.28692 0.29579 0.31030 0.31935 0.32228 0.33660 0.33888 0.34005 0.34227 0.34249 0.34406 0.34478 0.34650 0.34881 0.35018 0.35440 0.36353 0.37045 0.37444 0.38887 0.40420 0.41227 0.42559 0.44274 0.44415 0.44712 0.45421 0.47838 0.48176 0.48694 0.49340 0.49925 0.53410 0.84209 1.00110 RFO step: Lambda=-6.75825641D-08. 1 2 0.00061806 0.00000019 0.00000040 0.00000038 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.66001 1.88243 2.39714 2.36476 2.65537 2.76573 2.63064 2.69642 1.93336 3.02118 2.95105 2.89891 2.08096 2.98973 2.95129 2.89487 2.07517 2.95833 2.90148 2.08980 2.86318 2.09752 2.08285 2.08996 2.57774 2.06450 2.06469 2.67744 2.68992 2.66624 2.07505 2.65504 2.06192 2.67704 2.06695 2.67734 2.06779 2.09370 2.09365 2.07842 1.89943 2.04815 2.25258 2.01944 2.01108 1.73195 1.87757 1.98182 1.75412 2.04949 2.03229 1.75098 1.84492 1.97592 1.75209 2.05303 2.04824 1.78364 1.98508 1.89285 1.96300 1.92935 1.90642 1.80906 1.95917 1.93743 2.00577 1.88196 1.86993 1.63495 1.96276 1.98731 1.96552 1.98175 1.91863 1.87134 2.17986 2.22592 1.87581 2.17737 2.22322 2.16056 2.14344 1.97891 2.11501 1.95557 2.21205 2.05514 2.14855 2.07950 2.11444 2.09245 2.07629 2.08948 2.08242 2.11127 2.08380 2.08106 2.11833 2.11079 2.10444 2.06795 2.17770 2.01713 2.08835 1.94423 1.94380 1.83585 1.91153 1.91338 1.91363 -0.04454 3.06354 -0.00614 3.13562 1.07365 -1.06610 -3.13785 -0.01021 3.10688 3.11650 -0.04960 3.12479 -0.01700 -0.00198 3.13941 -0.68871 -2.80896 1.34951 1.12984 -0.99041 -3.11512 -2.87813 1.28481 -0.83991 1.04327 3.07358 -1.01247 -0.87583 1.15449 -2.93157 -3.09820 -1.06788 1.12925 -1.22259 1.80829 0.58019 -2.67212 2.81389 -0.43842 0.59989 -1.57486 2.61602 -1.21492 2.89351 0.80121 2.80301 0.62826 -1.46404 -1.01205 -3.04004 1.04829 0.87724 -1.15075 2.93758 3.12093 1.09293 -1.10192 1.22759 -1.79681 -0.58641 2.67238 -2.83321 0.42557 0.05383 2.19810 -2.00130 2.18921 -1.94971 0.13408 -1.95792 0.18635 2.27014 1.72561 -1.39175 -0.29146 2.87436 -2.44041 0.72542 2.73301 -0.44435 0.67145 -2.50592 -1.41901 1.68681 0.00395 3.02435 -3.02311 -0.00271 -3.14143 -0.00133 0.00036 3.14045 -3.14156 0.00400 -0.00017 -3.13779 -0.00027 3.14052 -3.14038 0.00041 -0.00011 -3.14056 3.13745 -0.00300 -3.14144 -0.00001 0.00098 -3.14078 -3.14155 0.00020 -0.00107 3.14068 -0.00004 -0.00001 -0.00005 0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00005 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00014 0.00024 -0.00002 -0.00014 0.00025 -0.00002 -0.00001 0.00006 0.00005 0.00004 0.00012 0.00010 0.00009 0.00016 0.00015 0.00001 -0.00003 -0.00002 -0.00005 -0.00006 -0.00009 0.00013 -0.00024 -0.00004 0.00004 -0.00034 -0.00013 0.00006 -0.00031 -0.00011 0.00051 0.00055 0.00055 0.00059 0.00053 0.00057 0.00085 0.00137 0.00120 0.00172 0.00107 0.00159 0.00002 0.00007 -0.00006 -0.00001 0.00009 0.00000 -0.00005 -0.00015 -0.00007 -0.00001 0.00008 0.00015 -0.00002 -0.00004 0.00008 0.00005 -0.00004 0.00002 -0.00011 -0.00005 -0.00006 0.00006 -0.00004 0.00009 0.00008 -0.00004 0.00002 -0.00009 -0.00014 -0.00002 -0.00001 0.00002 -0.00006 -0.00007 -0.00003 0.00013 -0.00001 0.00009 0.00000 -0.00006 0.00001 0.00029 0.00008 -0.00022 0.00000 0.00004 -0.00004 -0.00001 -0.00009 -0.00008 0.00002 0.00000 0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00007 0.00017 -0.00009 -0.00008 0.00013 -0.00014 -0.00002 -0.00001 0.00011 0.00003 0.00005 -0.00013 0.00002 -0.00002 0.00006 0.00002 -0.00014 -0.00002 0.00001 -0.00001 0.00013 -0.00008 -0.00026 -0.00008 -0.00007 0.00012 0.00036 -0.00003 -0.00007 0.00008 0.00002 0.00005 -0.00004 0.00006 0.00019 -0.00023 -0.00005 0.00030 -0.00025 -0.00004 0.00005 -0.00001 0.00006 0.00014 -0.00018 -0.00006 -0.00001 0.00007 -0.00005 0.00004 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00008 -0.00007 -0.00005 0.00007 -0.00002 -0.00007 0.00001 0.00006 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00019 0.00066 0.00018 0.00002 -0.00008 -0.00010 -0.00008 -0.00010 -0.00021 -0.00004 -0.00015 -0.00029 -0.00010 -0.00035 -0.00016 -0.00034 -0.00029 -0.00034 -0.00035 -0.00031 -0.00036 -0.00020 -0.00015 -0.00020 0.00018 0.00017 0.00012 0.00006 0.00005 0.00000 -0.00006 -0.00007 -0.00012 -0.00005 0.00010 -0.00011 0.00004 -0.00007 0.00008 -0.00025 0.00003 -0.00019 -0.00030 -0.00001 -0.00024 -0.00032 -0.00004 -0.00026 0.00002 0.00011 0.00011 0.00009 0.00017 0.00017 0.00018 0.00026 0.00026 -0.00010 -0.00004 -0.00015 -0.00009 -0.00018 -0.00013 0.00034 -0.00008 0.00042 0.00019 -0.00023 0.00027 0.00035 -0.00007 0.00043 -0.00064 -0.00052 -0.00058 -0.00047 -0.00067 -0.00056 -0.00035 0.00015 0.00000 0.00050 -0.00037 0.00013 0.00016 0.00016 -0.00003 -0.00004 0.00014 0.00002 -0.00004 -0.00016 -0.00010 -0.00002 0.00009 0.00017 -0.00004 -0.00008 0.00008 0.00004 -0.00007 0.00001 -0.00015 -0.00007 -0.00010 0.00007 -0.00006 0.00010 0.00014 -0.00001 0.00006 -0.00009 2.65987 1.88241 2.39713 2.36479 2.65531 2.76566 2.63061 2.69655 1.93336 3.02127 2.95105 2.89884 2.08097 2.99002 2.95137 2.89465 2.07517 2.95838 2.90144 2.08978 2.86309 2.09744 2.08288 2.08996 2.57781 2.06451 2.06470 2.67743 2.68991 2.66627 2.07505 2.65504 2.06192 2.67701 2.06697 2.67738 2.06778 2.09371 2.09366 2.07843 1.89945 2.04813 2.25251 2.01961 2.01098 1.73186 1.87770 1.98168 1.75410 2.04948 2.03240 1.75101 1.84497 1.97579 1.75211 2.05301 2.04830 1.78366 1.98494 1.89283 1.96301 1.92934 1.90655 1.80898 1.95891 1.93735 2.00571 1.88208 1.87029 1.63492 1.96269 1.98738 1.96554 1.98180 1.91859 1.87140 2.18006 2.22569 1.87576 2.17767 2.22298 2.16052 2.14349 1.97890 2.11507 1.95571 2.21187 2.05508 2.14853 2.07957 2.11439 2.09249 2.07631 2.08947 2.08239 2.11131 2.08379 2.08113 2.11826 2.11074 2.10452 2.06792 2.17763 2.01715 2.08841 1.94425 1.94381 1.83588 1.91154 1.91335 1.91360 -0.04436 3.06420 -0.00595 3.13564 1.07358 -1.06620 -3.13794 -0.01031 3.10667 3.11646 -0.04975 3.12450 -0.01710 -0.00233 3.13925 -0.68904 -2.80924 1.34917 1.12949 -0.99071 -3.11548 -2.87833 1.28466 -0.84011 1.04344 3.07375 -1.01236 -0.87577 1.15454 -2.93157 -3.09826 -1.06795 1.12913 -1.22264 1.80839 0.58008 -2.67207 2.81381 -0.43834 0.59964 -1.57483 2.61583 -1.21522 2.89350 0.80097 2.80269 0.62822 -1.46430 -1.01202 -3.03994 1.04840 0.87733 -1.15058 2.93776 3.12110 1.09319 -1.10166 1.22749 -1.79686 -0.58655 2.67228 -2.83339 0.42545 0.05417 2.19802 -2.00088 2.18940 -1.94994 0.13435 -1.95757 0.18628 2.27057 1.72498 -1.39228 -0.29204 2.87390 -2.44107 0.72486 2.73266 -0.44420 0.67144 -2.50542 -1.41938 1.68694 0.00411 3.02451 -3.02314 -0.00275 -3.14129 -0.00131 0.00032 3.14029 3.14153 0.00398 -0.00008 -3.13762 -0.00030 3.14044 -3.14030 0.00045 -0.00017 -3.14055 3.13730 -0.00307 -3.14154 0.00005 0.00092 -3.14068 -3.14141 0.00019 -0.00101 3.14058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.002863 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076305e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 21 21 21 14 31 13 14 20 21 13 15 30 8 10 11 22 9 10 12 23 9 13 24 14 25 26 27 12 28 29 16 17 18 32 19 33 20 34 20 35 36 37 38 1.4076 0.9961 1.2685 1.2514 1.4052 1.4636 1.3921 1.4269 1.0231 1.5987 1.5616 1.534 1.1012 1.5821 1.5618 1.5319 1.0981 1.5655 1.5354 1.1059 1.5151 1.11 1.1022 1.106 1.3641 1.0925 1.0926 1.4168 1.4234 1.4109 1.0981 1.405 1.0911 1.4166 1.0938 1.4168 1.0942 1.1079 1.1079 1.0999 -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 = 0.0001|-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 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 14 20 13 13 15 8 8 8 10 10 11 9 9 9 10 10 12 6 6 6 9 9 13 7 7 7 8 8 14 6 6 6 7 7 26 6 6 12 7 7 11 2 2 5 1 1 3 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 4 4 4 36 36 37 1 4 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 31 21 15 30 30 10 11 22 11 22 22 10 12 23 12 23 23 9 13 24 13 24 24 8 14 25 14 25 25 7 26 27 26 27 27 12 28 28 11 29 29 5 8 8 3 9 9 16 17 17 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 36 37 38 37 38 38 108.8291 117.3504 129.0633 115.7056 115.2262 99.2331 107.5769 113.5497 100.5035 117.4272 116.4414 100.3237 105.7062 113.2119 100.3874 117.6297 117.3554 102.1949 113.7368 108.4524 112.4715 110.5434 109.2299 103.6514 112.2519 111.0066 114.9222 107.8284 107.1391 93.6759 112.4576 113.8642 112.6158 113.5462 109.9295 107.2201 124.8969 127.5357 107.4758 124.7542 127.3814 123.791 122.8103 113.3831 121.1813 112.046 126.7409 117.7508 123.1028 119.1464 121.1485 119.8886 118.9628 119.7187 119.3142 120.9668 119.393 119.2357 121.3713 120.9396 120.5757 118.4846 124.7729 115.5733 119.6539 111.3963 111.3715 105.1866 109.5228 109.6287 109.6432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 31 31 21 21 20 20 20 15 15 30 30 13 13 30 30 10 10 10 11 11 11 22 22 22 8 8 8 11 11 11 22 22 22 8 8 10 10 22 22 10 10 10 12 12 12 23 23 23 9 9 9 12 12 12 23 23 23 9 9 10 10 23 23 6 6 6 13 13 13 24 24 24 6 6 9 9 24 24 7 7 8 8 25 25 6 6 28 28 5 5 17 17 5 5 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 1 1 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 20 20 21 21 21 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 9 18 19 36 37 38 2 8 2 8 16 17 16 17 9 13 24 9 13 24 9 13 24 7 26 27 7 26 27 7 26 27 12 28 12 28 12 28 8 14 25 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 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12.176679 9.963871 11.167798 12.023520 10.664775 11.674874 8.609370 11.940945 6.123680 5.365489 5.726800 3.961820 4.435593 3.328771 1.099851 10.128683 13.199572 10.021330 10.878626 12.704388 12.292706 10.123320 12.123864 7.888107 11.910792 6.047707 6.612942 3.685006 4.493694 1.804407 1.804549 0.000000 0.7956070 0.1228115 0.1169519 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10767 LenP2D= 34363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.36D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -973.876426039343 -973.815843001182 0.060583038161 -974.127235268691 -0.311392267509 -974.178871776591 -0.051636507900 -974.275130470446 -0.096258693855 -974.277915362504 -0.002784892058 -974.278487313752 -0.000571951248 -974.278602695253 -0.000115381501 -974.278615612232 -0.000012916979 -974.278833022516 -0.000217410284 -974.278832858975 0.000000163542 -974.278833478484 -0.000000619510 -974.278833596155 -0.000000117671 -974.278833623494 -0.000000027339 -974.278833626411 -0.000000002917 -974.278833626541 -0.000000000130 -974.278833626527 0.000000000014 -974.278833627 17 9.705562206388e+02 -5.512045698208e+03 1.948912685795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.50113081e-01 -9.16446172e-01 -1.87924841e+00 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 8 8 8 8 7 6 6 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 -0.019952189 0.011717532 -0.022632882 -0.004665898 0.027109191 0.065285134 0.062363067 0.011656787 0.030618347 -0.008784654 0.002444490 0.006115166 -0.003900131 0.002278469 0.007738347 0.008918656 -0.002996176 0.001109720 0.000951699 -0.006663759 -0.001540356 0.002151471 0.006822213 -0.005109111 -0.002814261 0.000345283 0.007971601 -0.002509570 0.000456775 0.002157012 -0.003121783 -0.002524627 -0.014294010 0.014425599 0.005066360 -0.002367868 -0.000572058 -0.024135593 -0.065809568 -0.041624478 -0.008754840 -0.016960872 0.017499309 -0.002543101 -0.007035895 0.002711248 -0.000272909 -0.000816152 0.011628293 0.006116880 0.012753398 -0.003594567 -0.002010736 -0.004521706 -0.001923659 -0.001885827 -0.004126821 0.000534995 0.006231282 0.014196332 -0.005115322 0.005269350 0.012308365 -0.003330735 -0.002512655 -0.004563096 0.001580776 0.001782498 0.001548193 -0.000777417 -0.004427789 0.007126022 0.002840882 -0.002224707 -0.010888739 -0.000368492 -0.004605900 0.002691116 0.000409897 0.007333397 -0.004473659 -0.011516408 -0.008344403 0.007049365 -0.001306805 -0.003963841 0.014821420 0.003690732 0.000118169 -0.000547487 0.002436103 -0.002300029 0.003848665 0.003183270 -0.002120432 -0.004942208 -0.002938586 -0.002494609 -0.005246950 -0.004189467 -0.001840218 -0.003875181 -0.001964223 0.000702992 0.001683647 -0.002086533 -0.008163933 -0.004691288 -0.002336608 0.001913707 -0.009146355 -0.005932152 -0.002579293 -0.005431651 0.065809568 0.013724500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.294911227447 -974.295048641300 -0.000137413853 -974.295049082788 -0.000000441487 -974.295208883161 -0.000159800374 -974.295193537438 0.000015345723 -974.295209816437 -0.000016278999 -974.295210561673 -0.000000745235 -974.295210620953 -0.000000059280 -974.295210625575 -0.000000004622 -974.295210625639 -0.000000000065 -974.295210625650 -0.000000000011 -974.295210625668 -0.000000000017 -974.295210626 12 9.696336363391e+02 -5.474829104410e+03 1.930796310691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812197 -18.792937 -18.768230 -18.740705 -14.046734 -10.038623 -10.006514 -9.964078 -9.953199 -9.952857 -9.928213 -9.924667 -9.924539 -9.916875 -9.914159 -9.913326 -9.904165 -9.903238 -9.902801 -9.900924 -9.900373 -1.017350 -0.968324 -0.953350 -0.936718 -0.866286 -0.816824 -0.775052 -0.710670 -0.694597 -0.683876 -0.668438 -0.644406 -0.635897 -0.598798 -0.573724 -0.563761 -0.535251 -0.519884 -0.506771 -0.495304 -0.477993 -0.474721 -0.466011 -0.458853 -0.428104 -0.426639 -0.419343 -0.414223 -0.403843 -0.397801 -0.391837 -0.383682 -0.378416 -0.370991 -0.364506 -0.355173 -0.351916 -0.343624 -0.336773 -0.326496 -0.318658 -0.316186 -0.314284 -0.310741 -0.302608 -0.290253 -0.285513 -0.282031 -0.276447 -0.245005 -0.233238 -0.230666 -0.217454 -0.205529 -0.180375 -0.055863 -0.047000 -0.041517 -0.029711 -0.000217 0.034121 0.039195 0.046087 0.080643 0.085668 0.087828 0.101218 0.107156 0.109439 0.118116 0.123728 0.132047 0.134723 0.137843 0.142618 0.148810 0.151469 0.155986 0.161928 0.165840 0.168502 0.175093 0.177854 0.182424 0.192898 0.195812 0.201370 0.211226 0.218731 0.228389 0.229344 0.236548 0.250351 0.254079 0.266407 0.272283 0.275452 0.282597 0.286697 0.290419 0.295202 0.296467 0.300707 0.314787 0.319372 0.330138 0.333236 0.336089 0.343012 0.347085 0.354353 0.358575 0.363124 0.373709 0.381966 0.388493 0.391081 0.397001 0.402220 0.405982 0.414274 0.416002 0.421373 0.421877 0.430833 0.435396 0.443954 0.450959 0.458858 0.479920 0.488321 0.489988 0.497321 0.506405 0.515329 0.523693 0.532408 0.545668 0.554493 0.569376 0.596186 0.598067 0.611866 0.627345 0.629849 0.634774 0.644611 0.654587 0.659737 0.663559 0.684230 0.708098 0.725787 0.757159 0.768389 0.782648 0.786628 0.790687 0.812678 0.820975 0.839576 0.850785 0.864310 0.865602 0.893374 0.902272 0.918881 0.939154 0.952627 0.959909 0.974505 0.998644 1.010105 1.019876 1.026522 1.041491 1.041821 1.050142 1.052949 1.067818 1.085288 1.123944 1.140755 1.156861 1.160067 1.180245 1.198506 1.230663 1.239950 1.253064 1.301392 1.323179 1.349344 1.387324 1.409496 1.466288 1.474145 1.533797 1.602573 1.707188 1.761802 1.791574 22.283334 22.374600 22.455229 22.498197 22.510600 22.539123 22.573524 22.576863 22.618746 22.624027 22.649405 22.667091 22.679146 22.706596 22.708184 22.773550 31.508572 41.456840 41.536897 41.558200 41.578751 29.116160 29.116523 29.116962 29.116977 22.044389 15.956956 15.956856 15.957087 15.956810 15.958340 15.956487 15.955875 15.958497 15.954682 15.958187 15.954904 15.954344 15.956709 15.954567 15.954627 15.956927 2.507337 2.538052 2.440804 2.857409 2.114979 1.322548 1.593648 1.569522 1.653366 1.599748 1.595777 1.556313 1.615958 1.757359 1.563631 1.645737 1.591229 1.597809 1.507345 1.244428 1.253198 1.417806 1.203464 1.457633 1.451326 1.333268 2.154782 1.157123 1.361286 1.565739 1.580875 1.252050 1.492315 1.501793 1.503323 1.361406 1.682272 1.947234 1.433564 1.440438 1.475758 1.465886 1.458997 1.306122 1.423854 1.577533 1.585116 2.074841 2.322436 1.883675 2.400406 1.166629 1.510098 2.132745 1.795956 2.191900 1.976823 1.457316 1.393563 1.935283 1.510300 1.605205 1.610754 1.338537 1.395052 1.220550 1.283555 1.758981 1.358848 1.429635 1.223497 1.399833 1.671637 1.529430 1.507177 1.646598 1.546451 1.875175 1.519548 1.193770 1.434539 1.438984 1.389419 1.773345 1.890721 1.697901 1.474712 1.351701 1.424462 1.447774 1.225154 1.473271 1.540182 1.410935 1.603331 1.535303 1.597275 1.523269 1.550079 1.510477 1.997774 1.840216 1.562075 1.589864 1.393815 1.582320 1.630060 1.696454 1.616491 1.643692 1.665879 1.567613 1.928139 1.776534 1.848152 1.934573 2.091163 1.802467 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2018-03-27T22:19:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N C C 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 -0.430122 -0.222018 -0.206070 -0.258183 -0.471590 -0.236846 -0.273507 -0.362138 -0.255675 -0.534102 -0.231992 -0.217351 0.206727 0.132328 0.491926 -0.471977 -0.307519 -0.344453 -0.380600 0.329209 -0.541663 0.247740 0.287219 0.318144 0.328044 0.258859 0.228808 0.258818 0.255252 0.300814 0.379184 0.223340 0.311143 0.245130 0.257237 0.220538 0.220855 0.244491 0.00000 -10.03862 -10.00651 -9.96408 -9.95320 -9.95286 -9.92821 -9.92467 -9.92454 -9.91688 -9.91416 -9.91333 -9.90417 -9.90324 -9.90280 -9.90092 -9.90037 -1.01735 -0.96832 -0.95335 -0.93672 -0.86629 -0.81682 -0.77505 -0.71067 -0.69460 -0.68388 -0.66844 -0.64441 -0.63590 -0.59880 -0.57372 -0.56376 -0.53525 -0.51988 -0.50677 -0.49530 -0.47799 -0.47472 -0.46601 -0.45885 -0.42810 -0.42664 -0.41934 -0.41422 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50.4844 -1926.0717 -1701.0589 -284.0043 8.3526 -62.6579 30.4126 0 -974.2952106 4.141E-9 2.598E-5 -0.0652727,-2.3522271,2.4174997,-0.309152,6.6746904,-0.9788445 C01 [X(C16H17N1O4)] -1.0685059 -0.6120384 -1.8708998 @ 0.000034711 -0.000028804 -0.000003591 -0.000017279 -0.000006716 -0.000054793 0.000026365 -0.000036585 -0.000014842 0.000014192 0.000007074 -0.000021792 0.000058574 -0.000002445 -0.000031345 0.000004282 -0.000040291 0.000043489 -0.000016656 -0.000058759 0.000029264 0.000001131 0.000017933 -0.000071655 -0.000049372 0.000083790 0.000035358 -0.000013326 0.000004704 -0.000001250 -0.000021281 0.000020410 -0.000024283 0.000084221 0.000040693 -0.000002854 0.000011404 0.000016720 0.000080568 -0.000062241 0.000059039 -0.000002789 -0.000053941 -0.000009757 0.000026680 0.000033256 -0.000010331 -0.000008547 0.000016416 0.000004866 -0.000010272 -0.000018027 0.000005134 0.000011503 0.000020318 0.000013888 0.000027270 -0.000037186 -0.000011295 -0.000012302 0.000025803 0.000001099 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AuxInfo=1/0/N:21,11,12,16,17,18,19,10,6,7,15,20,8,9,13,14,5,2,1,3,4/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.3,16.3,18.1,20.1/rA:38OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6s7;s6;s7s11;s2s5s8;s1s3s9;s5;s15;s15;s16;s17;s4s18s19;s4;s6;s7;s8;s9;s10;s10;s11;s12;s5;s1;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000286293 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,11,12,16,17,18,19,10,6,7,15,20,8,9,13,14,5,2,1,3,4/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.3,16.3,18.1,20.1/rA:38OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6s7;s6;s7s11;s2s5s8;s1s3s9;s5;s15;s15;s16;s17;s4s18s19;s4;s6;s7;s8;s9;s10;s10;s11;s12;s5;s1;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31186.inp" -scrdir="/scratch/" chk=000286293-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 000286293 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 16 16 16 16 14 12 12 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 15.9949146 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 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 0 0 0 0 2 0 0 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 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| 0.000492 0.000092 0.049636 0.017239 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.204383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.1039278039 244 572 244 76 76 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 38 38 38 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 0 270.17549999999983 AuxInfo=1/0/N:21,11,12,16,17,18,19,10,6,7,15,20,8,9,13,14,5,2,1,3,4/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.3,16.3,18.1,20.1/rA:38OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6s7;s6;s7s11;s2s5s8;s1s3s9;s5;s15;s15;s16;s17;s4s18s19;s4;s6;s7;s8;s9;s10;s10;s11;s12;s5;s1;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.980773 0.000000 2.317611 5.095675 0.000000 9.359021 6.616977 11.257418 0.000000 4.307876 2.347597 5.914423 5.667406 0.000000 4.235178 3.460544 4.499565 8.672681 3.251017 0.000000 3.786283 3.927478 2.948528 10.216423 4.803150 2.278264 0.000000 2.850343 2.465218 3.722695 8.057915 2.447832 1.598740 2.474440 0.000000 2.424468 2.869420 2.475870 9.197441 3.808786 2.462535 1.582094 1.565483 0.000000 4.139943 4.518250 3.658468 10.165616 4.607316 1.561627 1.561756 2.407453 2.414063 0.000000 5.118619 3.323342 5.094549 8.760944 3.853872 1.534036 2.337192 2.527941 2.880080 2.380202 0.000000 4.903285 3.623488 4.361981 9.708774 4.727353 2.335154 1.531896 2.919748 2.482316 2.376662 1.364080 0.000000 3.535526 1.268512 4.837300 6.649151 1.392074 2.624810 3.644886 1.535399 2.577916 3.812427 3.007088 3.589224 0.000000 1.407616 3.959164 1.251380 10.013527 4.679275 3.648361 2.571787 2.597179 1.515130 3.205846 4.332758 3.841630 3.623798 0.000000 5.462464 2.997268 7.206524 4.240808 1.426884 4.558598 6.115199 3.840324 5.100258 5.985833 4.930821 5.854985 2.545063 5.958071 0.000000 6.369756 4.391676 8.227010 3.761934 2.434362 5.403707 7.199954 4.839256 6.235380 6.828907 5.952328 7.000197 3.772949 6.987957 1.416840 0.000000 6.056110 2.922982 7.719325 3.694925 2.506137 5.363468 6.610810 4.589452 5.571671 6.772870 5.384554 6.161777 3.083621 6.492462 1.423446 2.449115 0.000000 7.612319 5.400561 9.529774 2.500375 3.742214 6.737851 8.507238 6.183958 7.524087 8.196978 7.147790 8.201695 4.996501 8.282476 2.462954 1.410912 2.840148 0.000000 7.341185 4.277308 9.085083 2.387570 3.773606 6.694164 8.004003 5.978181 6.972467 8.139807 6.670954 7.487901 4.484208 7.858244 2.446030 2.810069 1.404985 2.449519 0.000000 8.041210 5.353712 9.915079 1.405160 4.264761 7.298406 8.862155 6.667054 7.843459 8.779699 7.460744 8.416118 5.284039 8.666836 2.839144 2.441200 2.455222 1.416627 1.416789 0.000000 10.262899 7.802101 12.237683 1.463560 6.529705 9.519856 11.226713 8.973702 10.224601 11.014322 9.741782 10.777261 7.664474 10.988173 5.143534 4.298607 4.904283 2.888731 3.725216 2.450746 0.000000 4.885425 4.053854 5.383869 8.390889 3.188838 1.101194 3.336575 2.274953 3.457924 2.288127 2.251733 3.316422 3.041776 4.507272 4.395259 4.981317 5.388798 6.308855 6.624144 7.029178 9.100322 0.000000 4.099654 4.789067 2.606356 11.222676 5.826262 3.334785 1.098134 3.451722 2.253534 2.288160 3.323565 2.258008 4.623823 2.719577 7.137140 8.241892 7.579659 9.549006 8.973396 9.876031 12.259068 4.353154 0.000000 2.485060 3.258933 3.726954 8.203342 2.596004 2.213171 3.170605 1.105873 2.211046 2.757465 3.481964 3.899253 2.167691 2.623424 3.993247 4.756696 4.959590 6.143857 6.290518 6.803363 8.992822 2.532152 4.018931 0.000000 2.833445 2.293448 3.014810 8.861834 3.893639 3.157186 2.234737 2.178706 1.109962 3.360934 3.134675 2.618462 2.523698 2.125753 4.992990 6.269594 5.178324 7.448500 6.544708 7.566868 9.998072 4.156227 2.773267 2.976111 0.000000 5.211411 5.398621 4.479509 10.880948 5.456337 2.229022 2.231104 3.427689 3.428955 1.102199 2.681063 2.677878 4.734835 4.210618 6.783894 7.564178 7.570405 8.909234 8.904488 9.513326 11.697734 2.689385 2.701048 3.785730 4.288814 0.000000 3.711238 5.002961 3.290798 10.478736 4.829351 2.249286 2.245494 2.637224 2.665766 1.105958 3.394149 3.389362 4.161485 2.935578 6.249631 6.981797 7.160739 8.385110 8.524409 9.075748 11.254642 2.732241 2.719808 2.538496 3.754548 1.808038 0.000000 5.986501 3.502682 6.135601 8.260244 3.941348 2.337600 3.405615 3.278365 3.824259 3.403862 1.092486 2.206833 3.318731 5.313070 4.761657 5.736519 5.089946 6.803663 6.256709 7.030816 9.242230 2.682253 4.355701 4.221593 3.895893 3.567212 4.398270 0.000000 5.619064 4.045613 4.896092 10.136806 5.506366 3.403766 2.334245 3.867554 3.226476 3.400169 2.205476 1.092587 4.310792 4.505735 6.506422 7.725662 6.602862 8.843269 7.870805 8.907687 11.284005 4.347691 2.689663 4.888997 3.050358 3.564221 4.392281 2.693013 0.000000 4.322818 3.219102 5.927773 6.158446 1.023092 3.108834 4.894298 2.493956 4.006944 4.386748 4.052410 4.998045 2.054284 4.736691 2.080158 2.543920 3.384809 3.952600 4.526135 4.762406 6.834293 2.791382 5.914710 2.282348 4.352888 5.196959 4.448074 4.236890 5.902616 0.000000 0.996137 4.915797 2.380868 10.099816 5.222273 5.135938 4.512846 3.819421 3.283469 4.863549 6.046049 5.740240 4.515707 1.969460 6.323802 7.161234 6.907530 8.370688 8.144725 8.812323 10.970028 5.764227 4.639732 3.358587 3.666588 5.888280 4.296663 6.947209 6.414484 5.185156 0.000000 6.303963 4.901712 8.141508 4.659428 2.646727 5.241132 7.173718 4.792403 6.281672 6.584541 6.021952 7.116044 4.035811 6.940531 2.182599 1.098068 3.446779 2.167228 3.908119 3.431717 4.950962 4.660643 8.211164 4.512353 6.504873 7.279398 6.617118 5.902565 7.950295 2.306757 7.055201 0.000000 5.715835 2.206892 7.192652 4.564793 2.747787 5.155070 6.072064 4.320077 5.040878 6.469161 4.972429 5.560786 2.793106 6.012964 2.176600 3.435319 1.091122 3.931229 2.177642 3.447900 5.867630 5.394655 6.975631 4.871235 4.473451 7.279973 6.936314 4.724356 5.875933 3.751814 6.578426 4.345538 0.000000 8.379192 6.428167 10.337040 2.796124 4.600659 7.475501 9.352391 6.997286 8.399250 8.911770 7.982302 9.091309 5.923772 9.101494 3.444945 2.166673 3.933761 1.093783 3.450753 2.194643 2.591440 6.929782 10.401883 6.847685 8.405450 9.584650 9.034853 7.634885 9.780136 4.623682 9.095400 2.476858 5.024775 0.000000 7.975511 4.729686 9.641301 2.563506 4.675536 7.442773 8.568802 6.710218 7.547395 8.857978 7.249838 7.962656 5.180674 8.447546 3.443725 3.904121 2.176090 3.431587 1.094227 2.164107 4.023401 7.467860 9.490757 7.116340 6.983031 9.616218 9.302881 6.787767 8.212359 5.506311 8.760385 5.002119 2.523030 4.345975 0.000000 10.476478 7.961744 12.374392 2.133695 6.523064 9.319574 11.168120 8.949039 10.284887 10.835567 9.543608 10.667491 7.718826 11.124827 5.198812 4.225153 5.139116 2.875537 4.096767 2.776800 1.107936 8.797369 12.231212 8.971579 10.137680 11.437367 11.101237 8.986291 11.205603 6.731090 11.226644 4.744027 6.141633 2.383673 4.523805 0.000000 10.001685 7.942820 12.080814 2.133371 6.517092 9.601555 11.300344 8.949951 10.213205 11.041024 9.982769 10.998036 7.707600 10.841850 5.193138 4.221670 5.132538 2.873784 4.090964 2.773337 1.107913 9.168945 12.315932 8.840022 10.045773 11.775388 11.173466 9.589748 11.575069 6.726507 10.639643 4.741243 6.133211 2.385536 4.517465 1.809809 0.000000 11.214249 8.648738 13.188029 2.048181 7.531539 10.520097 12.176679 9.963872 11.167798 12.023520 10.664775 11.674874 8.609370 11.940945 6.123680 5.365490 5.726800 3.961820 4.435593 3.328770 1.099851 10.128684 13.199572 10.021330 10.878625 12.704388 12.292706 10.123320 12.123864 7.888108 11.910792 6.047708 6.612942 3.685006 4.493694 1.804407 1.804548 0.000000 C16H17NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,11,12,16,17,18,19,10,6,7,15,20,8,9,13,14,5,2,1,3,4/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.3,16.3,18.1,20.1/rA:38OO1O1ONCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6s7;s6;s7s11;s2s5s8;s1s3s9;s5;s15;s15;s16;s17;s4s18s19;s4;s6;s7;s8;s9;s10;s10;s11;s12;s5;s1;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7956070 0.1228115 0.1169519 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= 12880 NPrTT= 66195 LenC2= 10767 LenP2D= 34363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.36D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -973.892566846720 -973.738895268283 0.153671578437 -974.114289661624 -0.375394393341 -974.176668355063 -0.062378693439 -974.286474782469 -0.109806427406 -974.293711771935 -0.007236989466 -974.294914115124 -0.001202343189 -974.295162692321 -0.000248577197 -974.295192988993 -0.000030296671 -974.295148004464 0.000044984528 -974.295147571679 0.000000432785 -974.295148364666 -0.000000792988 -974.295148426854 -0.000000062188 -974.295148459283 -0.000000032428 -974.295148464385 -0.000000005102 -974.295148464513 -0.000000000129 -974.295148464530 -0.000000000017 -974.295148464531 0.000000000000 -974.295148465 18 9.696338514970e+02 -5.474829160708e+03 1.930796232942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085280. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 5.42D+02 1.31D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.23D+02 3.81D+00. 114 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 7.20D-01 6.78D-02. 114 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.91D-04 2.73D-03. 89 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 9.37D-08 2.51D-05. 10 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 7.92D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.67D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.911 -0.115 134.829 9.258 4.985 159.256 483.287 -6.088 208.444 33.499 11.206 348.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3176.900S 2018-03-27T22:33:06.000+02:00 -18.81219 -18.79294 -18.76823 -18.74072 -14.04673 -10.03862 -10.00652 -9.96408 -9.95320 -9.95286 -9.92821 -9.92467 -9.92453 -9.91688 -9.91415 -9.91333 -9.90417 -9.90323 -9.90281 -9.90092 -9.90037 -1.01735 -0.96833 -0.95335 -0.93672 -0.86629 -0.81682 -0.77505 -0.71067 -0.69460 -0.68388 -0.66844 -0.64440 -0.63590 -0.59880 -0.57373 -0.56376 -0.53525 -0.51989 -0.50677 -0.49530 -0.47799 -0.47472 -0.46601 -0.45885 -0.42810 -0.42663 -0.41934 -0.41423 -0.40385 -0.39780 -0.39184 -0.38369 -0.37842 -0.37099 -0.36451 -0.35517 -0.35192 -0.34362 -0.33677 -0.32650 -0.31866 -0.31618 -0.31428 -0.31074 -0.30261 -0.29026 -0.28551 -0.28203 -0.27644 -0.24501 -0.23324 -0.23067 -0.21746 -0.20554 -0.18038 -0.05587 -0.04700 -0.04152 -0.02971 -0.00022 0.03413 0.03920 0.04608 0.08066 0.08567 0.08782 0.10121 0.10715 0.10944 0.11812 0.12373 0.13205 0.13472 0.13784 0.14261 0.14881 0.15146 0.15599 0.16193 0.16584 0.16849 0.17509 0.17786 0.18242 0.19289 0.19579 0.20137 0.21121 0.21873 0.22838 0.22934 0.23653 0.25036 0.25407 0.26640 0.27228 0.27539 0.28259 0.28668 0.29041 0.29520 0.29646 0.30067 0.31478 0.31935 0.33014 0.33325 0.33609 0.34301 0.34704 0.35435 0.35856 0.36311 0.37371 0.38195 0.38849 0.39109 0.39701 0.40223 0.40599 0.41428 0.41602 0.42139 0.42188 0.43083 0.43542 0.44395 0.45096 0.45887 0.47991 0.48833 0.48998 0.49732 0.50641 0.51532 0.52370 0.53241 0.54567 0.55452 0.56938 0.59620 0.59807 0.61187 0.62734 0.62985 0.63478 0.64460 0.65458 0.65974 0.66356 0.68423 0.70810 0.72578 0.75716 0.76839 0.78264 0.78663 0.79070 0.81268 0.82098 0.83956 0.85077 0.86431 0.86558 0.89338 0.90226 0.91888 0.93914 0.95262 0.95990 0.97449 0.99864 1.01010 1.01989 1.02651 1.04148 1.04180 1.05013 1.05294 1.06782 1.08528 1.12394 1.14076 1.15685 1.16003 1.18021 1.19850 1.23067 1.23994 1.25305 1.30138 1.32317 1.34933 1.38731 1.40948 1.46628 1.47413 1.53380 1.60257 1.70720 1.76181 1.79160 22.28333 22.37460 22.45523 22.49820 22.51060 22.53912 22.57352 22.57687 22.61875 22.62403 22.64941 22.66709 22.67915 22.70660 22.70819 22.77355 31.50858 41.45685 41.53690 41.55820 41.57874 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 O O O O N C C 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 -0.417926 -0.253943 -0.229171 -0.263681 -0.446638 -0.223656 -0.267162 -0.350265 -0.225491 -0.529318 -0.217886 -0.200954 0.201197 0.120405 0.497274 -0.469380 -0.325908 -0.326866 -0.353251 0.322563 -0.538188 0.246102 0.285575 0.276447 0.329812 0.258524 0.226509 0.242654 0.244378 0.305809 0.379268 0.216925 0.309780 0.240870 0.251294 0.218885 0.219362 0.246049 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 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.038658 -0.253943 -0.229171 -0.263681 -0.140829 0.022446 0.018414 -0.073817 0.104321 -0.044284 0.024768 0.043424 0.201197 0.120405 0.497274 -0.252455 -0.016127 -0.085997 -0.101957 0.322563 0.146109 0.00000 1.07491400e+00 -6.42357932e-02 1.96406896e+00 2.94910743e+02 -1.15040858e-01 1.34829462e+02 9.25808951e+00 4.98549788e+00 1.59255648e+02 -6.9832 -6.0217 -2.6844 -0.0003 0.0004 0.0006 17.4352 20.8490 31.4511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9585 20.8188 31.3828 51.4197 66.1533 86.9468 101.5936 130.5815 140.9945 169.8378 187.7484 215.5027 239.4304 260.7834 306.9054 348.7352 354.4452 383.4887 408.4712 415.7825 427.4950 473.4417 486.3713 517.5574 524.7237 563.8390 610.6219 618.0376 629.4145 634.2934 658.3159 693.9844 705.7325 723.6893 734.4187 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