Gaussian 09 GINC-KIMIK2063 CBGUSER 000178664 EM64L-G09RevD.01 13-Sep-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 239.25376099999988 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:10.4,11.1/rA:32SSS1P4OCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4802.inp" -scrdir="/scratch/" chk=000178664.chk nprocshared=4 mem=3GB #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 000178664 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 32 32 32 31 16 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 4 9 4 5 32 8 10 14 15 9 11 16 17 18 19 20 21 12 22 23 13 24 25 26 27 28 29 30 31 2.1287 1.8169 2.1319 1.8044 1.9634 1.6361 0.981 1.5286 1.531 1.0976 1.0979 1.5285 1.531 1.0976 1.098 1.0949 1.0946 1.0946 1.095 1.5214 1.0961 1.0959 1.5213 1.0961 1.0961 1.0944 1.0946 1.0947 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 1 1 1 2 2 3 4 8 8 8 10 10 14 9 9 9 11 11 16 1 1 1 6 6 18 2 2 2 7 7 20 6 6 6 12 12 22 7 7 7 13 13 24 10 10 10 26 26 27 11 11 11 29 29 30 1 2 4 4 4 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 9 2 3 5 3 5 5 32 10 14 15 14 15 15 11 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 105.2886 105.6177 104.0623 116.4577 104.6222 116.3241 104.4463 109.6667 118.2728 113.6911 109.5101 109.0588 108.8678 108.6482 106.837 113.6896 109.5391 109.0906 108.8417 108.6133 106.8385 113.0031 108.2571 108.1963 109.9039 109.6815 107.6394 112.9996 108.6299 108.158 109.5549 109.8353 107.5025 111.3021 109.7811 109.7415 109.0923 109.5472 107.287 111.3123 109.7797 109.7417 109.0954 109.5352 107.2864 110.2247 111.0412 110.9784 108.0668 108.0894 108.3346 110.2265 111.0392 110.9861 108.0654 108.0948 108.3229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 9 9 9 4 4 4 1 2 3 10 10 10 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 11 11 11 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 8 8 8 4 4 4 9 9 9 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 3 5 6 18 19 1 3 5 7 20 21 32 32 32 1 18 19 1 18 19 1 18 19 12 22 23 12 22 23 12 22 23 2 20 21 2 20 21 2 20 21 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -169.3425 61.2164 -60.0047 179.9982 58.026 -58.354 169.4694 -61.009 60.0021 -179.9996 58.2099 -58.1864 -54.4822 54.5755 179.9111 178.0909 -60.8662 57.2837 -59.8949 61.1479 179.2979 56.6899 177.7327 -64.1173 -175.8468 -54.961 62.7219 61.784 -177.3302 -59.6472 -54.2172 66.6686 -175.6484 178.0815 -60.6499 57.2165 -59.9179 61.3507 179.2171 56.7032 177.9719 -64.1617 -175.8525 -54.9571 62.7245 61.7614 -177.3432 -59.6617 -54.2084 66.687 -175.6314 -179.7661 60.5087 -60.0531 58.9449 -60.7802 178.658 -58.2216 -177.9468 61.4914 -179.7658 60.5109 -60.0399 58.9384 -60.7849 178.6644 -58.2224 -177.9457 61.5035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 8778 NPrTT= 40229 LenC2= 6851 LenP2D= 19610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.22D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 111 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00214 0.00223 0.00252 0.00313 0.00325 0.00398 0.00461 0.00568 0.00968 0.01401 0.03557 0.03623 0.03694 0.03831 0.04663 0.04741 0.04841 0.04861 0.04924 0.05096 0.05387 0.05519 0.05541 0.05570 0.05604 0.05623 0.07872 0.08142 0.08270 0.08449 0.09244 0.09888 0.09993 0.11108 0.11358 0.11970 0.12194 0.12290 0.12459 0.12736 0.13369 0.13663 0.14397 0.15040 0.15455 0.15892 0.15994 0.16102 0.16291 0.16504 0.17170 0.17724 0.19420 0.20043 0.21259 0.21777 0.22482 0.22687 0.23345 0.23823 0.28848 0.29920 0.30271 0.30407 0.30776 0.31602 0.32093 0.32711 0.33629 0.33956 0.34032 0.34094 0.34134 0.34199 0.34230 0.34262 0.34285 0.34313 0.34338 0.34375 0.34490 0.34514 0.35024 0.35485 0.36328 0.38215 0.39275 0.46008 0.52456 RFO step: Lambda=-1.15917845D-08. 1 2 0.00116750 0.00000089 0.00000037 0.00000002 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 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 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 4.28721 3.59352 4.38404 3.59257 3.92650 3.29990 1.87979 2.89982 2.92616 2.09238 2.09239 2.89981 2.92640 2.09227 2.09283 2.08813 2.09019 2.09174 2.08784 2.91824 2.09499 2.09556 2.91829 2.09574 2.09462 2.08856 2.09163 2.09015 2.08841 2.09039 2.09121 1.71091 1.75129 1.93314 2.04382 1.63310 1.99088 1.73680 2.07674 1.96516 1.95021 1.91756 1.91124 1.91611 1.90786 1.85857 1.94929 1.90648 1.92090 1.90523 1.91358 1.86641 1.98071 1.80221 1.86362 1.95929 1.95638 1.89225 1.97564 1.86509 1.81372 1.94376 1.95942 1.89902 1.95854 1.90829 1.91103 1.91225 1.91215 1.85892 1.95659 1.91137 1.90853 1.91187 1.91282 1.86015 1.94272 1.93714 1.93937 1.88158 1.88214 1.87822 1.94272 1.93887 1.93620 1.88208 1.88087 1.88049 1.80262 -0.52136 -2.70769 -1.48306 2.67461 0.68128 -2.25749 0.09283 2.32350 1.68612 -0.46001 -2.46661 -2.82405 -0.87365 1.29828 3.14057 -1.10724 1.02755 -1.01138 1.02400 -3.12440 1.02412 3.05950 -1.08890 -3.11391 -0.98846 1.04203 1.03720 -3.12053 -1.09004 -0.99551 1.12994 -3.12275 3.09119 -1.09004 1.04438 -1.08269 1.01927 -3.12949 0.96146 3.06342 -1.08535 3.11955 -1.03780 0.99450 1.00951 3.13534 -1.11554 -1.02970 1.09613 3.12844 -3.13750 1.04987 -1.03947 1.02250 -1.07332 3.12052 -1.01089 -3.10671 1.08713 -3.13765 1.04791 -1.04335 1.01999 -1.07763 3.11429 -1.01506 -3.11269 1.07924 -0.00001 -0.00002 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-0.00015 -0.00017 -0.00012 -0.00016 -0.00017 -0.00013 0.00007 0.00005 0.00002 0.00006 0.00004 0.00001 0.00001 -0.00001 -0.00004 -0.00021 -0.00022 -0.00020 -0.00023 -0.00023 -0.00021 -0.00024 -0.00024 -0.00022 -0.00042 -0.00041 -0.00041 -0.00039 -0.00038 -0.00038 -0.00038 -0.00037 -0.00038 4.28708 3.59343 4.38391 3.59263 3.92665 3.29995 1.87978 2.89987 2.92613 2.09238 2.09239 2.89979 2.92639 2.09229 2.09283 2.08813 2.09019 2.09174 2.08782 2.91824 2.09500 2.09557 2.91827 2.09576 2.09462 2.08856 2.09164 2.09014 2.08841 2.09040 2.09120 1.71081 1.75134 1.93313 2.04372 1.63311 1.99091 1.73702 2.07663 1.96508 1.95022 1.91751 1.91127 1.91611 1.90788 1.85856 1.94929 1.90646 1.92087 1.90529 1.91356 1.86643 1.98067 1.80223 1.86365 1.95924 1.95641 1.89224 1.97556 1.86511 1.81374 1.94378 1.95942 1.89904 1.95851 1.90830 1.91103 1.91227 1.91213 1.85892 1.95663 1.91134 1.90853 1.91186 1.91284 1.86014 1.94272 1.93713 1.93934 1.88158 1.88215 1.87822 1.94270 1.93887 1.93622 1.88209 1.88088 1.88049 1.80154 -0.52237 -2.70853 -1.48294 2.67479 0.68145 -2.25791 0.09227 2.32297 1.68651 -0.45961 -2.46625 -2.82456 -0.87413 1.29794 3.14059 -1.10724 1.02753 -1.01139 1.02397 -3.12445 1.02410 3.05945 -1.08896 -3.11429 -0.98882 1.04168 1.03688 -3.12084 -1.09033 -0.99584 1.12963 -3.12305 3.09098 -1.09026 1.04421 -1.08284 1.01910 -3.12962 0.96130 3.06324 -1.08547 3.11962 -1.03775 0.99452 1.00957 3.13538 -1.11553 -1.02969 1.09613 3.12840 -3.13771 1.04965 -1.03967 1.02227 -1.07355 3.12031 -1.01113 -3.10695 1.08691 -3.13807 1.04750 -1.04377 1.01960 -1.07801 3.11390 -1.01544 -3.11306 1.07886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000006 0.005407 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.929263e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 4 9 4 5 32 8 10 14 15 9 11 16 17 18 19 20 21 12 22 23 13 24 25 26 27 28 29 30 31 2.2687 1.9016 2.3199 1.9011 2.0778 1.7462 0.9947 1.5345 1.5485 1.1072 1.1072 1.5345 1.5486 1.1072 1.1075 1.105 1.1061 1.1069 1.1048 1.5443 1.1086 1.1089 1.5443 1.109 1.1084 1.1052 1.1068 1.1061 1.1051 1.1062 1.1066 -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 4 4 1 1 1 2 2 3 4 8 8 8 10 10 14 9 9 9 11 11 16 1 1 1 6 6 18 2 2 2 7 7 20 6 6 6 12 12 22 7 7 7 13 13 24 10 10 10 26 26 27 11 11 11 29 29 30 1 2 4 4 4 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 9 2 3 5 3 5 5 32 10 14 15 14 15 15 11 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 98.0279 100.3417 110.7606 117.1024 93.5696 114.0692 99.5111 118.9884 112.5956 111.7389 109.868 109.5062 109.7851 109.3126 106.488 111.686 109.2334 110.0597 109.1617 109.6402 106.9372 113.486 103.2588 106.7776 112.2589 112.0921 108.4179 113.1958 106.8619 103.9184 111.3691 112.2664 108.8058 112.216 109.3368 109.4939 109.5637 109.5579 106.5082 112.1046 109.5136 109.3504 109.5423 109.5964 106.5787 111.3094 110.9899 111.1175 107.8066 107.8384 107.6139 111.3096 111.0893 110.9361 107.8355 107.7661 107.7444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 9 9 9 4 4 4 1 2 3 10 10 10 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 11 11 11 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 8 8 8 4 4 4 9 9 9 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 3 5 6 18 19 1 3 5 7 20 21 32 32 32 1 18 19 1 18 19 1 18 19 12 22 23 12 22 23 12 22 23 2 20 21 2 20 21 2 20 21 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 103.2826 -29.8716 -155.1393 -84.973 153.2439 39.0347 -129.3444 5.3188 133.1268 96.6073 -26.3565 -141.3265 -161.8063 -50.0565 74.3859 179.9412 -63.4403 58.8742 -57.9478 58.6707 -179.0149 58.6779 175.2965 -62.3891 -178.414 -56.6346 59.704 59.4274 -178.7932 -62.4546 -57.0386 64.7408 -178.9206 177.1119 -62.4546 59.8388 -62.0336 58.4 -179.3067 55.0874 175.5209 -62.1857 178.7371 -59.4617 56.9807 57.8407 179.642 -63.9156 -58.9974 62.8039 179.2463 -179.7653 60.1531 -59.5574 58.585 -61.4966 178.7929 -57.9198 -178.0014 62.288 -179.7739 60.0409 -59.7796 58.4413 -61.7439 178.4356 -58.1585 -178.3437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.25376099999988 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:10.4,11.1/rA:32SSS1P4OCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.358808 0.000000 3.480015 3.480241 0.000000 2.128704 2.131876 1.963389 0.000000 2.994424 2.993655 2.948535 1.636089 0.000000 2.794352 6.132042 5.346219 4.563822 4.879716 0.000000 6.122677 2.783418 5.346049 4.563642 4.879928 8.862290 0.000000 1.816889 4.923644 3.914427 3.141990 3.453825 1.528617 7.586105 0.000000 4.915955 1.804351 3.914143 3.141935 3.454323 7.586316 1.528550 6.230220 0.000000 4.194471 7.458796 6.185883 5.692820 5.791289 1.531026 10.133158 2.561532 8.780661 0.000000 7.445789 4.182588 6.208729 5.692707 5.769685 10.124076 1.531032 8.773105 2.561457 11.311766 0.000000 5.307772 8.651922 7.574951 7.030143 7.201263 2.520114 11.378081 3.899372 10.087284 1.521370 12.622538 0.000000 8.629732 5.297183 7.634323 7.030031 7.145362 11.352241 2.520200 10.066589 3.899325 12.604218 1.521283 13.861329 0.000000 2.986415 6.199103 5.986460 4.876654 5.040259 1.097633 8.887174 2.159210 7.703390 2.153078 10.180869 2.764585 11.333539 0.000000 2.951749 6.273398 5.502971 4.855023 5.486981 1.097942 9.052569 2.153653 7.835943 2.150471 10.380135 2.700954 11.565671 1.763068 0.000000 6.298445 2.978184 5.507244 4.877006 5.506328 9.087372 1.097556 7.865744 2.159464 10.412887 2.152688 11.604669 2.764110 9.153524 9.146691 0.000000 6.157794 2.943626 5.969128 4.855387 5.035274 8.858901 1.097953 7.678647 2.154013 10.173646 2.150033 11.354647 2.700485 8.747975 9.080390 1.763033 0.000000 2.397148 5.061144 4.127075 3.231289 2.993630 2.162189 7.556075 1.094899 6.168598 2.820116 8.639120 4.239583 9.961389 2.499182 3.062507 7.982323 7.608680 0.000000 2.396090 5.193821 3.407923 3.233489 3.718843 2.159122 7.788718 1.094580 6.369312 2.788946 8.908149 4.175049 10.262285 3.064319 2.508768 8.015572 8.029046 1.767268 0.000000 5.193010 2.390769 3.412624 3.238730 3.721573 7.794423 2.157480 6.374583 1.094621 8.911556 2.812900 10.262929 4.232491 8.058355 7.998052 2.495487 3.059459 6.368362 6.324589 0.000000 5.054863 2.384544 4.127938 3.231346 2.994184 7.555968 2.161309 6.168424 1.094966 8.655711 2.790897 10.006943 4.177430 7.625641 7.954019 3.066173 2.511942 5.914984 6.364348 1.765809 0.000000 4.472950 7.632323 5.865471 5.731422 5.931836 2.163648 10.275051 2.774276 8.867174 1.096108 11.403033 2.146374 12.748996 3.062139 2.524362 10.519478 10.430495 3.120074 2.552521 8.862875 8.779505 0.000000 4.530578 7.621549 6.399263 5.815687 5.601561 2.162992 10.187708 2.833227 8.815022 1.095906 11.288391 2.152036 12.599288 2.479972 3.059228 10.577787 10.193686 2.651018 3.167826 8.988144 8.554437 1.765326 0.000000 7.533750 4.460712 6.324680 5.731237 5.495627 10.096072 2.163592 8.721261 2.774135 11.207479 1.096052 12.552971 2.146297 10.120637 10.464448 3.061775 2.523935 8.451728 8.892430 3.113415 2.554392 11.324123 11.078611 0.000000 7.698834 4.518600 5.974726 5.815718 6.005122 10.354413 2.163113 8.950370 2.833249 11.490615 1.096057 12.839405 2.151920 10.523385 10.574072 2.479714 3.059048 8.858529 8.951521 2.643242 3.168937 11.477580 11.502147 1.765395 0.000000 6.255800 9.572269 8.255876 7.847624 7.915595 3.471383 12.268575 4.710857 10.933289 2.159521 13.463518 1.094423 14.741369 3.759229 3.714175 12.528750 12.273250 4.924666 4.859331 11.066315 10.801366 2.475824 2.478025 13.349768 13.649720 0.000000 5.404954 8.755636 7.661598 7.216421 7.620605 2.783384 11.525562 4.189671 10.271020 2.169882 12.822526 1.094559 14.034268 3.145874 2.508803 11.649825 11.534072 4.765982 4.353208 10.405394 10.305416 2.499886 3.069524 12.844540 13.004754 1.771673 0.000000 5.450651 8.745068 8.082000 7.284459 7.367088 2.778886 11.447033 4.228948 10.226221 2.169216 12.720793 1.094716 13.897659 2.572129 3.042653 11.701827 11.318196 4.472975 4.743665 10.514016 10.114532 3.065261 2.510365 12.628757 13.027773 1.772054 1.774911 0.000000 9.549712 6.244634 8.320586 7.847520 7.855174 12.240114 3.471510 10.910635 4.710812 13.442436 2.159516 14.739410 1.094487 12.244946 12.491430 3.758820 3.713743 10.751115 11.066442 4.917085 4.861455 13.555332 13.393948 2.475784 2.477904 15.588794 14.943316 14.796862 0.000000 8.653652 5.395454 8.075278 7.216381 7.230500 11.340318 2.783543 10.124838 4.189746 12.621356 2.169876 13.829539 1.094685 11.215834 11.584823 3.145512 2.508328 9.982244 10.433903 4.759811 4.356138 12.858751 12.582728 2.499892 3.069578 14.729055 14.034051 13.779679 1.771811 0.000000 8.797177 5.441151 7.805094 7.284434 7.628707 11.571599 2.779007 10.324114 4.228978 12.875194 2.169221 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2.182711 6.182635 2.768838 5.742861 1.108426 5.676512 2.182120 6.376365 4.641049 2.533921 3.098145 7.219198 5.728071 2.602396 3.134686 5.237863 6.816864 1.777648 0.000000 6.398952 7.269769 6.679614 6.966031 8.626177 3.531995 5.648905 4.747021 6.867030 2.201530 5.943991 1.105216 5.137167 3.824061 3.804434 4.709348 5.773539 4.993311 4.942620 7.007965 7.803602 2.529673 2.525531 6.973857 6.136013 0.000000 5.574365 5.693840 5.687661 5.781630 7.470781 2.833737 3.939800 4.247493 5.222714 2.198724 4.370615 1.106845 3.707912 3.179254 2.596753 3.068396 3.989867 4.848367 4.465626 5.509029 6.109189 2.544412 3.108594 5.365442 4.733195 1.787399 0.000000 5.584730 6.500039 6.704337 6.442719 7.986780 2.830659 5.338430 4.262754 6.484294 2.199743 6.019394 1.106057 5.394579 2.622127 3.137868 4.450631 5.192121 4.520569 4.824116 6.842501 7.393085 3.108935 2.551124 6.964834 6.441333 1.787123 1.785883 0.000000 8.383517 6.392929 6.584380 7.273844 8.840177 6.533464 3.530860 7.545018 4.746099 6.273174 2.201497 5.582256 1.105139 7.123314 5.672676 3.802741 3.819425 8.476824 7.278462 4.957992 4.964267 5.928562 7.310408 2.528619 2.527373 5.755363 4.535279 6.238600 0.000000 7.618098 5.564888 6.591906 6.766945 8.308473 5.751146 2.832080 6.944066 4.261320 5.718085 2.199509 4.871626 1.106188 6.105533 4.848081 3.149630 2.616827 7.873324 6.933883 4.830544 4.508731 5.686569 6.768073 2.547064 3.108887 5.274022 3.770120 5.262026 1.787133 0.000000 6.924859 5.577970 5.580520 6.154019 7.833611 4.825057 2.827851 5.917010 4.244371 4.495450 2.197896 3.829157 1.106620 5.426065 4.054263 2.593861 3.164848 6.794581 5.734598 4.459028 4.827103 4.223256 5.534596 3.107964 2.546121 4.094800 2.790558 4.541147 1.786694 1.787294 0.000000 3.882396 3.112781 3.616495 2.318118 0.994741 6.049344 5.581838 5.287160 4.292422 7.357843 6.738625 8.321908 8.045285 6.447776 5.563155 5.560672 6.034127 6.039027 5.124696 4.025970 4.660927 7.255769 7.971810 7.025308 6.605068 9.268726 8.004199 8.655800 8.884931 8.409699 8.057680 0.000000 0.4320254 0.3448130 0.2351815 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 40229 LenC2= 7738 LenP2D= 22574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.54D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1925.54245157185 -1925.40073685539 0.141714716463 -1925.92382561261 -0.523088757217 -1925.95144796621 -0.027622353602 -1926.02511873983 -0.073670773618 -1926.02810390027 -0.002985160441 -1926.02892432012 -0.000820419852 -1926.02902206359 -0.000097743466 -1926.02902942852 -0.000007364938 -1926.02933579872 -0.000306370200 -1926.02933597948 -0.000000180754 -1926.02933590970 0.000000069781 -1926.02933605724 -0.000000147545 -1926.02933606837 -0.000000011123 -1926.02933606872 -0.000000000356 -1926.02933606874 -0.000000000016 -1926.02933606877 -0.000000000034 -1926.02933607 17 1.920948029019e+03 -7.089767846631e+03 1.976859836070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.66463626e-03 9.97089576e-01 -1.04548467e+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 16 16 16 15 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009005990 0.056468894 0.029219854 -0.004773515 0.058334327 0.031773766 0.000530515 -0.044821595 0.013627696 -0.000406063 -0.021814097 0.023014413 -0.000463159 -0.005712532 -0.060491215 -0.007207211 0.008223856 0.006987568 0.006774920 0.008963324 0.005566325 0.014601044 -0.025595461 -0.018220297 -0.017494722 -0.028672182 -0.019013243 -0.005433923 -0.003242800 -0.000744662 0.005476079 -0.002865509 -0.001183276 0.003896141 0.000437141 -0.000987247 -0.003991829 -0.000216989 -0.000019590 -0.000202775 0.006872750 -0.001563731 0.000858451 0.001520168 0.006621747 -0.000513810 0.001314688 0.006677166 0.000000118 0.007004686 -0.001397361 0.000058806 -0.001581265 -0.006454288 0.000294939 -0.006658879 0.002077808 -0.000051072 -0.006882556 0.001896377 -0.000943210 -0.001519141 -0.006581902 -0.000759817 -0.007735427 0.001414623 -0.001018500 -0.001861953 -0.007726345 0.001906261 -0.002311525 -0.007589168 -0.000105393 -0.007571817 0.001653555 0.006693578 -0.001944887 -0.001978864 0.001398331 0.000959539 0.006930150 0.000996283 0.007029994 -0.001689696 -0.006646431 -0.001801080 -0.002145699 -0.000256644 0.006827044 -0.002253820 -0.002119728 0.001648481 0.006707208 -0.000103653 0.007204804 -0.004127854 0.060491215 0.014288389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1926.07325824498 -1926.07327091453 -0.000012669545 -1926.07327090869 0.000000005839 -1926.07327104442 -0.000000135733 -1926.07327107405 -0.000000029625 -1926.07327108055 -0.000000006504 -1926.07327108089 -0.000000000342 -1926.07327108089 0.000000000009 -1926.07327108091 -0.000000000021 -1926.07327108 9 1.919576370326e+03 -7.187513506491e+03 2.026602947346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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0.04787 1.17426 0.81436 0.72469 0.68963 0.91034 0.90700 0.88254 0.21384 0.20749 0.16367 1.17426 0.81436 0.72487 0.68835 0.91456 0.91840 0.86690 0.22202 0.22602 0.13755 0.51124 0.27597 0.51345 0.27375 0.51302 0.28132 0.51145 0.27911 0.50784 0.21152 0.50173 0.20332 0.50028 0.20983 0.50801 0.21667 0.51297 0.28378 0.51332 0.29158 0.51336 0.29281 0.51290 0.28241 0.51095 0.26895 0.51071 0.27921 0.51047 0.27616 0.51092 0.26833 0.51053 0.27790 0.51055 0.27898 0.46926 0.14041 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 S S S P O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.082501 0.011290 -0.242980 0.356286 -0.614756 -0.263835 -0.254768 -0.741745 -0.729549 -0.341319 -0.341066 -0.687813 -0.687291 0.212790 0.212795 0.205656 0.209443 0.280642 0.294951 0.289887 0.275321 0.203249 0.195096 0.193833 0.204687 0.220101 0.210090 0.213368 0.220749 0.211575 0.210475 0.390336 0.00000 -5.96514960e-01 1.82748035e-01 1.11711890e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5162 0.4645 2.8394 3.2522 -102.3729 -120.4266 -120.8027 -0.9367 10.6739 -0.8474 12.1612 -5.8925 -6.2687 -0.9367 10.6739 -0.8474 -45.5643 -32.7516 477.6823 -17.1291 -10.4953 157.4637 -76.8505 -10.6950 179.0682 1.0693 -2663.8623 -783.6831 -4529.3731 -0.1759 221.0936 17.3634 13.8112 540.5912 4.4303 -597.9707 -1258.1231 -959.0582 12.8287 66.7253 5.6337 0 -1926.0732711 5.295E-9 1.147E-5 9.0415281,-4.3809277,-4.6606004,-0.6964412,7.9357985,-0.6299853 C01 [X(C8H19O1P1S3)] -0.596515 0.182748 1.1171189 @ -0.000003761 -0.000013784 0.000015919 0.000005291 -0.000003644 0.000008579 -0.000005123 -0.000045486 0.000013596 -0.000009292 0.000082445 -0.000013203 -0.000000259 0.000003915 -0.000015354 -0.000004778 0.000008006 0.000005490 -0.000004078 0.000000426 0.000004348 -0.000005011 -0.000003968 -0.000027067 0.000000744 0.000001626 0.000002161 0.000001610 -0.000004990 -0.000006350 0.000009489 0.000003437 0.000012875 0.000006638 -0.000002449 0.000000985 -0.000002035 -0.000003394 -0.000003232 0.000002466 -0.000004132 -0.000002309 -0.000001049 -0.000002662 0.000002608 0.000005457 0.000000156 0.000001731 -0.000001214 0.000002642 0.000002327 -0.000000496 -0.000002143 -0.000002993 -0.000000315 -0.000001314 -0.000007793 -0.000007362 0.000005914 0.000000321 -0.000001046 0.000004910 0.000007711 -0.000000526 -0.000006597 -0.000006343 0.000001344 -0.000005530 -0.000007068 -0.000001101 0.000003087 0.000003372 -0.000000290 0.000001526 -0.000001521 0.000003453 -0.000008101 -0.000004520 0.000001899 -0.000004921 -0.000001519 0.000005135 -0.000007102 -0.000003104 0.000002569 -0.000000997 0.000002559 0.000008258 -0.000000245 0.000006384 0.000003048 -0.000003237 0.000002490 -0.000009664 0.000006606 0.000008919 239.25376099999988 AuxInfo=1/0/N:12,10,6,8,5,4,3,1;13,11,7,9,2/CRV:7.1;5.1/rA:32SS1S1POCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000178664 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H19OPS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.25376099999988 0 1 AuxInfo=1/0/N:12,10,6,8,5,4,3,1;13,11,7,9,2/CRV:7.1;5.1/rA:32SS1S1POCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30543.inp" -scrdir="/scratch/" chk=000178664-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 000178664 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 32 32 32 31 16 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000043 0.078110 0.030105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.426025e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1315.2609707136 200 436 200 69 69 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 32 32 32 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 0 239.25376099999988 AuxInfo=1/0/N:12,10,6,8,5,4,3,1;13,11,7,9,2/CRV:7.1;5.1/rA:32SS1S1POCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.776285 0.000000 3.709375 3.692062 0.000000 2.268695 2.319936 2.077816 0.000000 2.947815 3.125738 3.299012 1.746232 0.000000 2.880401 4.533178 4.251231 3.805537 5.296593 0.000000 5.318800 2.875241 4.129146 4.059169 5.520341 4.350650 0.000000 1.901609 4.625493 3.611521 3.157228 4.418564 1.534520 5.095119 0.000000 5.003754 1.901109 3.513090 3.252665 4.423652 4.905425 1.534510 5.238024 0.000000 4.282632 5.802837 4.951991 5.051640 6.626851 1.548455 4.944805 2.551980 5.775963 0.000000 6.685045 4.277962 4.852212 5.301560 6.762753 5.438968 1.548587 6.223063 2.551282 5.672373 0.000000 5.445804 6.265384 5.990048 6.041507 7.679194 2.567237 4.867208 3.929794 6.021986 1.544265 5.401634 0.000000 7.377921 5.438889 5.884936 6.364432 7.949464 5.555946 2.565691 6.606112 3.928363 5.440778 1.544292 4.792633 0.000000 3.052913 4.813681 5.171501 4.359719 5.674619 1.107239 4.865135 2.176145 5.442994 2.187324 6.057642 2.810667 6.099971 0.000000 3.053721 3.649639 3.793393 3.328607 4.944902 1.107243 3.252570 2.171501 3.850670 2.181228 4.409224 2.784390 4.653106 1.774223 0.000000 4.624953 3.073290 3.650214 3.672919 5.311033 3.325117 1.107180 4.124177 2.167930 3.853969 2.179341 3.900945 2.786322 3.945785 2.257792 0.000000 5.592085 3.024470 5.044297 4.604405 5.964809 4.559898 1.107475 5.485025 2.178770 5.228382 2.185749 4.935370 2.803105 4.832848 3.480282 1.779545 0.000000 2.408521 5.642586 4.505992 4.077799 5.104749 2.204617 6.170180 1.104990 6.340223 2.860579 7.271537 4.297244 7.556865 2.539446 3.107728 5.175571 6.516678 0.000000 2.460451 4.724290 2.813906 2.985340 4.322765 2.203375 5.002031 1.106081 5.054256 2.822389 5.959556 4.254130 6.429054 3.111744 2.555706 4.037045 5.598754 1.793521 0.000000 4.986013 2.461754 2.689850 2.993442 4.172132 5.026874 2.194940 5.121330 1.106898 5.799560 2.839324 6.238199 4.261648 5.737381 4.063469 2.515529 3.107187 6.209884 4.714189 0.000000 5.933867 2.417715 4.408752 4.105351 4.992264 5.961951 2.204585 6.311346 1.104837 6.834120 2.831109 6.974909 4.274915 6.429462 4.893040 3.106174 2.564751 7.409136 6.140503 1.798429 0.000000 4.561753 5.888273 4.403937 4.952422 6.575918 2.182565 4.840750 2.766882 5.610533 1.108622 5.369878 2.181820 5.203535 3.099149 2.541575 3.746278 5.340422 3.175537 2.580188 5.444086 6.679653 0.000000 4.580698 6.675427 5.653220 5.712702 7.160150 2.184822 6.034802 2.793856 6.801632 1.108923 6.777961 2.181971 6.511334 2.535777 3.096576 4.942757 6.292539 2.652620 3.158794 6.789461 7.872389 1.776911 0.000000 7.434656 4.558234 5.561835 5.896667 7.191008 6.409901 2.185265 7.165018 2.791362 6.736956 1.109021 6.421484 2.181866 6.959076 5.343154 3.095557 2.536517 8.235727 6.920885 3.191728 2.617646 6.468873 7.845221 0.000000 6.729027 4.577031 4.325721 5.188759 6.642591 5.600477 2.182712 6.182636 2.768837 5.742862 1.108425 5.676511 2.182121 6.376365 4.641049 2.533920 3.098144 7.219198 5.728070 2.602395 3.134686 5.237863 6.816865 1.777647 0.000000 6.398952 7.269769 6.679613 6.966031 8.626176 3.531995 5.648904 4.747021 6.867029 2.201530 5.943991 1.105216 5.137166 3.824060 3.804434 4.709347 5.773539 4.993311 4.942620 7.007965 7.803602 2.529673 2.525532 6.973857 6.136013 0.000000 5.574365 5.693840 5.687660 5.781630 7.470780 2.833737 3.939800 4.247494 5.222714 2.198724 4.370615 1.106845 3.707912 3.179254 2.596753 3.068396 3.989866 4.848367 4.465626 5.509029 6.109188 2.544412 3.108595 5.365442 4.733195 1.787399 0.000000 5.584730 6.500039 6.704337 6.442718 7.986779 2.830659 5.338430 4.262754 6.484293 2.199743 6.019394 1.106058 5.394579 2.622127 3.137868 4.450631 5.192121 4.520569 4.824115 6.842501 7.393085 3.108935 2.551124 6.964833 6.441333 1.787124 1.785883 0.000000 8.383517 6.392929 6.584380 7.273844 8.840177 6.533464 3.530861 7.545018 4.746098 6.273174 2.201497 5.582255 1.105139 7.123313 5.672676 3.802741 3.819424 8.476823 7.278461 4.957992 4.964268 5.928562 7.310408 2.528619 2.527373 5.755363 4.535279 6.238600 0.000000 7.618098 5.564889 6.591905 6.766945 8.308473 5.751146 2.832081 6.944066 4.261320 5.718086 2.199509 4.871626 1.106188 6.105534 4.848082 3.149630 2.616827 7.873324 6.933883 4.830544 4.508731 5.686569 6.768074 2.547064 3.108886 5.274022 3.770120 5.262026 1.787132 0.000000 6.924858 5.577970 5.580519 6.154018 7.833610 4.825056 2.827851 5.917010 4.244370 4.495450 2.197896 3.829156 1.106620 5.426064 4.054263 2.593860 3.164847 6.794580 5.734597 4.459028 4.827103 4.223256 5.534596 3.107965 2.546121 4.094799 2.790558 4.541147 1.786694 1.787294 0.000000 3.882395 3.112780 3.616495 2.318118 0.994742 6.049344 5.581838 5.287161 4.292422 7.357843 6.738626 8.321908 8.045285 6.447777 5.563155 5.560672 6.034127 6.039028 5.124696 4.025970 4.660927 7.255769 7.971810 7.025309 6.605068 9.268726 8.004199 8.655800 8.884931 8.409699 8.057680 0.000000 C8H19OPS3 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 0 239.25376099999988 AuxInfo=1/0/N:12,10,6,8,5,4,3,1;13,11,7,9,2/CRV:7.1;5.1/rA:32SS1S1POCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;;;s1s6;s2s7;s6;s7;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4320254 0.3448131 0.2351816 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= 8778 NPrTT= 40229 LenC2= 7738 LenP2D= 22574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.54D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1925.59736352870 -1925.65638732910 -0.059023800404 -1925.93238836234 -0.276001033240 -1924.32619211227 1.606196250073 -1925.93819593962 -1.612003827349 -1926.04892207828 -0.110726138662 -1926.07118173609 -0.022259657807 -1926.07302496872 -0.001843232630 -1926.07321877287 -0.000193804156 -1926.07325794336 -0.000039170487 -1926.07325955163 -0.000001608274 -1926.07317952471 0.000080026925 -1926.07317963147 -0.000000106757 -1926.07317933770 0.000000293762 -1926.07317979404 -0.000000456338 -1926.07317981421 -0.000000020166 -1926.07317981587 -0.000000001664 -1926.07317981606 -0.000000000187 -1926.07317981606 0.000000000001 -1926.07317981606 0.000000000000 -1926.07317982 20 1.919576733392e+03 -7.187514757426e+03 2.026603873504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084705. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.13D-15 1.01D-09 XBig12= 4.67D+02 9.53D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.13D-15 1.01D-09 XBig12= 2.26D+02 2.71D+00. 96 vectors produced by pass 2 Test12= 9.13D-15 1.01D-09 XBig12= 1.88D+00 1.85D-01. 96 vectors produced by pass 3 Test12= 9.13D-15 1.01D-09 XBig12= 8.65D-04 2.43D-03. 49 vectors produced by pass 4 Test12= 9.13D-15 1.01D-09 XBig12= 4.59D-08 1.54D-05. 5 vectors produced by pass 5 Test12= 9.13D-15 1.01D-09 XBig12= 2.13D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 9.13D-15 1.01D-09 XBig12= 5.87D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 440 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.326 11.807 190.136 -8.331 3.717 155.251 321.531 57.506 354.611 -51.021 13.798 417.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643S 2017-09-13T10:52:02.000+02:00 -88.10775 -88.10441 -88.07596 -76.48466 -18.80400 -9.93798 -9.93789 -9.90477 -9.90420 -9.90143 -9.90108 -9.88905 -9.88870 -7.70776 -7.70443 -7.67629 -6.45633 -5.73160 -5.72773 -5.72666 -5.72326 -5.71645 -5.71386 -5.70224 -5.68933 -5.68891 -4.67336 -4.67182 -4.67171 -0.95413 -0.75317 -0.74472 -0.71541 -0.69664 -0.67719 -0.63382 -0.62987 -0.57945 -0.55696 -0.53385 -0.52706 -0.52581 -0.45198 -0.43888 -0.43141 -0.39955 -0.39234 -0.39130 -0.38839 -0.38275 -0.37372 -0.35728 -0.35229 -0.33427 -0.32921 -0.32650 -0.32423 -0.30896 -0.30679 -0.30217 -0.29341 -0.28815 -0.28677 -0.28503 -0.27435 -0.23563 -0.22487 -0.21906 -0.21397 -0.12664 -0.06396 -0.05308 -0.03183 0.00364 0.03092 0.05395 0.05588 0.08312 0.08867 0.10442 0.10607 0.11214 0.12706 0.13377 0.13711 0.14480 0.15661 0.15839 0.16140 0.16721 0.17042 0.17609 0.17745 0.19014 0.19276 0.19779 0.21343 0.21736 0.23177 0.23943 0.24322 0.24982 0.26611 0.27181 0.28251 0.29149 0.29265 0.30158 0.31678 0.31841 0.32993 0.34009 0.34488 0.36828 0.36990 0.38843 0.40347 0.41439 0.41875 0.43059 0.43481 0.44581 0.44927 0.45329 0.48252 0.49288 0.49584 0.51493 0.52604 0.53544 0.55859 0.56076 0.59747 0.62113 0.62771 0.63007 0.65243 0.67335 0.70964 0.71917 0.73971 0.75184 0.84095 0.85637 0.86262 0.86950 0.89475 0.93849 0.95614 0.97911 0.98944 0.99734 1.00819 1.02499 1.03624 1.05256 1.07572 1.08270 1.09725 1.11356 1.12363 1.14315 1.16083 1.16445 1.19555 1.22110 1.22900 1.33114 1.36544 1.39553 1.43102 4.55171 4.62315 4.66254 5.08040 5.10327 5.12619 5.13240 5.14510 5.15793 5.17248 5.21982 5.22711 6.19083 7.28286 7.35897 7.37427 22.47573 22.49065 22.57245 22.58927 22.63040 22.63740 22.65429 22.66517 41.39211 166.54313 191.47959 191.58684 191.60515 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 S S S P O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.082506 0.011196 -0.243008 0.356488 -0.614776 -0.263812 -0.254690 -0.741897 -0.729614 -0.341260 -0.341015 -0.687828 -0.687316 0.212794 0.212795 0.205637 0.209437 0.280669 0.294959 0.289889 0.275330 0.203231 0.195084 0.193826 0.204673 0.220099 0.210091 0.213371 0.220749 0.211578 0.210479 0.390333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S P O C C C C C C C C 0.082506 0.011196 -0.243008 0.356488 -0.224443 0.161777 0.160384 -0.166268 -0.164395 0.057055 0.057484 -0.044267 -0.044509 0.00000 -1.26474822e+00 -1.17594247e-01 -1.55696046e-01 1.87326046e+02 1.18074783e+01 1.90136345e+02 -8.33077006e+00 3.71658286e+00 1.55250679e+02 -12.5728 -9.2388 -8.1210 -0.0012 -0.0007 0.0006 12.2003 16.8019 30.9756 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2329 13.2065 30.6332 38.9675 59.2964 71.6122 93.5006 99.0407 118.4843 144.7419 150.6371 154.9176 164.5412 192.9694 209.1866 224.2057 228.2110 239.4766 252.0012 275.2417 330.2644 332.7164 342.3389 379.8962 381.3952 416.4334 550.6895 667.4967 668.2503 696.0385 721.0572 724.6952 763.6474 769.9713 891.9973 892.8591 902.5785 905.7244 1026.6984 1027.4236 1037.7397 1072.0784 1072.9219 1073.7114 1079.8564 1102.3079 1102.9273 1204.4478 1206.5744 1242.8074 1245.6605 1274.3210 1276.5368 1285.0344 1289.6302 1303.0647 1306.7952 1342.4762 1346.6928 1389.3828 1393.1661 1425.9352 1434.9886 1461.8199 1467.4073 1473.8391 1474.8113 1476.2967 1477.3571 1485.6780 1487.2615 2970.8623 2971.1217 2973.6502 2973.7332 2984.2779 2989.2230 2992.7879 2999.6382 3014.5239 3015.2734 3044.6130 3045.5973 3067.9259 3068.7513 3075.5330 3076.1025 3076.8701 3079.6521 3543.4931 4.1073 4.4499 4.8818 4.2718 1.7007 1.6022 2.5868 5.1846 2.7433 3.5216 4.4333 4.3676 3.0776 2.9990 4.8083 1.6725 1.3845 1.8627 2.8832 1.7517 11.1038 5.5627 5.6977 2.8077 2.8144 12.0135 21.4731 6.0378 6.1621 13.3389 1.0955 1.0993 1.1640 1.1753 1.8069 1.8039 1.2198 1.2240 3.8537 3.8548 1.1343 2.3439 2.1504 1.3126 1.2769 2.2427 2.2495 1.4572 1.4602 1.2169 1.2171 1.2001 1.1955 1.0620 1.0601 1.2761 1.2821 1.5309 1.5217 1.2097 1.2092 1.0842 1.0844 1.0770 1.0769 1.0573 1.0571 1.0443 1.0440 1.0801 1.0800 1.0556 1.0559 1.0400 1.0395 1.0604 1.0603 1.0587 1.0587 1.1001 1.0999 1.1025 1.1023 1.1011 1.1015 1.1004 1.0999 1.1028 1.1044 1.0660 0.0001 0.0005 0.0027 0.0038 0.0035 0.0048 0.0133 0.0300 0.0227 0.0435 0.0593 0.0618 0.0491 0.0658 0.1240 0.0495 0.0425 0.0629 0.1079 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