Gaussian 09 GINC-KIMIK2022 CBGUSER 000219001 EM64L-G09RevD.01 28-Nov-2017 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 207.1225609999999 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:9.1,12.4/rA:30SP4OOO1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s6;s7;s8;s9s10;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20224.inp" -scrdir="/scratch/" chk=000219001.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 000219001 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 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 2 12 3 4 5 6 13 7 8 14 9 15 16 10 17 18 11 19 20 11 21 22 23 24 25 26 27 28 29 30 2.0848 1.8242 1.6417 1.6509 1.4753 1.4713 1.4441 1.5323 1.5347 1.112 1.5334 1.1082 1.1115 1.5326 1.1049 1.1096 1.5349 1.1068 1.1075 1.5351 1.1073 1.1065 1.1058 1.1074 1.0976 1.097 1.1016 1.1004 1.0981 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 3 3 3 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 1 1 1 25 25 26 4 4 4 28 28 29 1 2 2 2 2 2 2 3 4 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 12 3 4 5 4 5 5 6 13 7 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 100.3068 96.3754 107.1657 116.8106 103.5624 119.8942 111.1935 117.4929 116.7223 109.37 101.5342 109.2724 112.7616 111.9618 111.3934 110.1406 109.6821 110.9644 110.4175 109.9353 105.6162 110.4449 110.0954 109.0129 110.9468 110.6593 105.5595 111.5793 109.4902 109.8199 109.9615 109.9659 105.8633 111.2858 109.9652 109.6256 109.8707 109.9634 105.993 111.2935 109.955 109.6913 109.9569 109.7161 106.094 107.3482 111.0192 113.2064 108.8057 107.9327 108.4029 102.3644 110.1011 112.2849 109.8193 110.1665 111.712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 12 12 12 3 3 3 4 4 4 6 6 6 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 4 5 25 26 27 6 6 6 13 13 13 7 8 14 28 29 30 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 150.6076 -103.0439 22.4104 -157.6716 83.5233 -38.6656 -164.3824 86.2004 -38.3858 -54.903 46.2873 176.3349 77.1486 -163.4904 -45.7319 -166.4926 76.7736 -48.3763 167.4547 45.7311 -70.5781 55.2845 -66.4391 177.2517 -71.2795 166.9968 50.6877 -172.3522 64.7832 -50.5687 -55.4341 -178.2987 66.3494 71.4329 -51.4317 -166.7836 -54.9601 -176.9262 67.2392 66.3257 -55.6404 -171.475 -177.535 60.499 -55.3357 54.8787 -67.1025 176.7451 177.2453 55.264 -60.8883 -65.9278 172.091 55.9386 55.8864 177.9752 -65.718 177.5802 -60.331 55.9758 -66.2289 55.8599 172.1667 -55.7028 -177.7905 65.8872 66.3333 -55.7544 -172.0768 -177.3728 60.5395 -55.7829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 34775 LenC2= 6635 LenP2D= 20877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.94D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00238 0.00372 0.00416 0.00495 0.00535 0.00614 0.00627 0.01552 0.01885 0.01912 0.03646 0.03996 0.04132 0.04762 0.04793 0.04860 0.05001 0.05546 0.05562 0.05932 0.06110 0.07400 0.07819 0.07917 0.08018 0.08137 0.08301 0.08577 0.08898 0.08971 0.09546 0.10150 0.10741 0.11410 0.12024 0.12052 0.12249 0.12981 0.13523 0.14263 0.15141 0.15710 0.15988 0.16185 0.16348 0.16546 0.16691 0.17592 0.17694 0.20835 0.21718 0.22366 0.24369 0.25465 0.27298 0.27816 0.28057 0.28321 0.29353 0.29704 0.31194 0.32437 0.32721 0.32813 0.32869 0.32899 0.32944 0.32957 0.32988 0.33090 0.33152 0.33408 0.33647 0.33722 0.33934 0.33961 0.33989 0.34071 0.36751 0.40573 0.42820 0.43571 0.72428 RFO step: Lambda=-6.97490133D-09. 1 2 3 0.00193266 0.00000136 0.00000000 0.00000079 0.00000002 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 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 D70 D71 D72 4.37028 3.58605 3.26624 3.26245 3.00228 2.84479 2.79773 2.90568 2.89965 2.09617 2.93017 2.09305 2.08993 2.93009 2.08843 2.09291 2.92423 2.09072 2.09682 2.92475 2.09639 2.09078 2.09162 2.09650 2.07971 2.07635 2.08165 2.07872 2.09067 2.08503 1.68206 1.78949 1.86666 2.00100 1.75680 2.06290 1.96012 2.07918 2.07899 1.93829 1.83387 1.88423 1.95924 1.91795 1.92750 1.91921 1.89756 1.92756 1.91727 1.92598 1.87556 1.92274 1.91394 1.89491 1.93642 1.91801 1.87683 1.94235 1.91033 1.91001 1.92920 1.90886 1.86126 1.94352 1.90964 1.90981 1.90723 1.92854 1.86330 1.93893 1.92206 1.90617 1.92166 1.90685 1.86664 1.84930 1.92215 1.90319 1.93312 1.92088 1.93325 1.82400 1.93009 1.92806 1.92366 1.93126 1.92471 2.83107 -1.61229 0.57289 -2.65969 1.53203 -0.59270 -1.78140 2.57795 0.43778 -0.96336 0.89973 3.11011 1.36936 -2.79150 -0.73432 3.08177 1.01201 -1.12372 3.04542 0.94572 -1.10808 0.99817 -1.10153 3.12785 -1.15415 3.02934 0.97554 -3.10361 1.04349 -1.00253 -0.99502 -3.13111 1.10606 1.15193 -0.98416 -3.03017 -0.97394 -3.11149 1.13780 1.11380 -1.02375 -3.05764 -3.10456 1.04107 -0.99282 0.96704 -1.14316 3.10418 3.08982 0.97962 -1.05623 -1.12008 3.05290 1.01706 0.96672 3.10048 -1.13778 3.09335 -1.05607 0.98885 -1.14569 0.98807 3.03299 -0.96221 -3.09621 1.14189 1.14941 -0.98459 -3.02967 -3.08852 1.06067 -0.98441 0.00000 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-0.00005 -0.00004 -0.00009 -0.00009 -0.00008 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00002 0.00004 0.00003 0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00004 -0.00007 -0.00008 -0.00008 -0.00003 -0.00005 -0.00004 4.37040 3.58608 3.26626 3.26244 3.00221 2.84491 2.79779 2.90564 2.89966 2.09617 2.93021 2.09304 2.08992 2.93011 2.08843 2.09291 2.92423 2.09072 2.09682 2.92473 2.09639 2.09077 2.09162 2.09650 2.07971 2.07634 2.08166 2.07872 2.09067 2.08503 1.68207 1.78981 1.86659 2.00088 1.75662 2.06282 1.96026 2.07910 2.07893 1.93817 1.83387 1.88418 1.95928 1.91806 1.92751 1.91921 1.89754 1.92764 1.91721 1.92600 1.87554 1.92274 1.91393 1.89492 1.93643 1.91802 1.87682 1.94233 1.91033 1.91002 1.92921 1.90886 1.86124 1.94351 1.90962 1.90981 1.90722 1.92856 1.86332 1.93895 1.92207 1.90615 1.92166 1.90684 1.86664 1.84931 1.92213 1.90319 1.93317 1.92084 1.93324 1.82400 1.93008 1.92802 1.92367 1.93127 1.92474 2.83042 -1.61304 0.57218 -2.65944 1.53223 -0.59249 -1.77992 2.57947 0.43931 -0.96313 0.90022 3.11046 1.37033 -2.79055 -0.73337 3.08165 1.01190 -1.12384 3.04534 0.94572 -1.10809 0.99813 -1.10148 3.12789 -1.15430 3.02927 0.97546 -3.10345 1.04364 -1.00235 -0.99498 -3.13107 1.10612 1.15214 -0.98395 -3.02994 -0.97392 -3.11147 1.13783 1.11375 -1.02380 -3.05768 -3.10465 1.04098 -0.99290 0.96701 -1.14316 3.10417 3.08978 0.97961 -1.05625 -1.12012 3.05289 1.01703 0.96675 3.10052 -1.13775 3.09338 -1.05603 0.98887 -1.14568 0.98810 3.03301 -0.96224 -3.09625 1.14185 1.14934 -0.98467 -3.02975 -3.08855 1.06062 -0.98445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.006254 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.100506e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 2 12 3 4 5 6 13 7 8 14 9 15 16 10 17 18 11 19 20 11 21 22 23 24 25 26 27 28 29 30 2.3127 1.8977 1.7284 1.7264 1.5887 1.5054 1.4805 1.5376 1.5344 1.1092 1.5506 1.1076 1.1059 1.5505 1.1052 1.1075 1.5474 1.1064 1.1096 1.5477 1.1094 1.1064 1.1068 1.1094 1.1005 1.0988 1.1016 1.1 1.1063 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 3 3 3 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 1 1 1 25 25 26 4 4 4 28 28 29 1 2 2 2 2 2 2 3 4 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 12 3 4 5 4 5 5 6 13 7 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 96.3751 102.5305 106.9519 114.6488 100.6571 118.1954 112.3067 119.1285 119.1176 111.0558 105.0729 107.9585 112.2562 109.8905 110.4374 109.9628 108.7224 110.4413 109.8517 110.3505 107.4616 110.1648 109.6608 108.5704 110.9486 109.8938 107.5342 111.2886 109.454 109.4353 110.5352 109.3696 106.6422 111.3554 109.4145 109.424 109.276 110.4972 106.7593 111.0926 110.126 109.2154 110.1029 109.2542 106.9508 105.9572 110.1311 109.0447 110.7598 110.0581 110.7668 104.5077 110.5859 110.4694 110.2179 110.6531 110.2778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 12 12 12 3 3 3 4 4 4 6 6 6 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 4 5 25 26 27 6 6 6 13 13 13 7 8 14 28 29 30 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 162.2084 -92.3774 32.8243 -152.3891 87.7789 -33.9594 -102.0667 147.7058 25.083 -55.1967 51.5507 178.1964 78.4587 -159.9411 -42.0732 176.5722 57.9839 -64.3846 174.4899 54.1858 -63.4884 57.1909 -63.1131 179.2127 -66.1276 173.5683 55.8941 -177.824 59.7873 -57.4405 -57.0106 -179.3993 63.3728 66.0006 -56.388 -173.6159 -55.8024 -178.2752 65.1914 63.816 -58.6568 -175.1901 -177.8781 59.6491 -56.8842 55.4075 -65.4984 177.8562 177.0339 56.1279 -60.5175 -64.1756 174.9185 58.2731 55.3891 177.6447 -65.1902 177.2362 -60.5082 56.6568 -65.6432 56.6124 173.7775 -55.1308 -177.3998 65.4256 65.8562 -56.4128 -173.5874 -176.959 60.772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.1225609999999 AuxInfo=1/0/N:13,12,11,9,10,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:9.1,12.4/rA:30SP4OOO1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s6;s6;s7;s8;s9s10;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.084757 0.000000 2.793090 1.641665 0.000000 3.017184 1.650935 2.586851 0.000000 3.049152 1.475323 2.699236 2.581325 0.000000 4.209423 2.662693 1.471318 3.366745 3.172158 0.000000 4.710889 3.281363 2.451192 4.399958 3.197697 1.532333 0.000000 5.020625 3.874619 2.328782 4.367233 4.641330 1.534739 2.554061 0.000000 6.230227 4.721798 3.793983 5.630050 4.539453 2.513472 1.533418 2.966333 0.000000 6.467016 5.150457 3.719363 5.606458 5.644157 2.519395 2.974471 1.532559 2.534493 0.000000 6.807858 5.499482 4.201704 6.286522 5.663856 2.939829 2.537443 2.532436 1.534910 1.535066 0.000000 1.824230 3.005813 4.208522 3.922768 3.170308 5.435975 5.589829 6.510591 7.107355 7.847614 7.961663 0.000000 3.343293 2.637269 2.928543 1.444114 3.889322 3.812128 5.120063 4.333981 6.281378 5.665685 6.620171 4.636311 0.000000 4.660841 2.798010 2.116944 3.025422 3.155592 1.112033 2.204364 2.199348 2.883542 2.883830 3.450636 5.765401 3.583960 0.000000 4.471062 3.516372 2.592803 4.869949 3.548111 2.172566 1.108208 2.856207 2.182925 3.415161 2.845773 5.358900 5.493011 3.104643 0.000000 4.603444 3.043226 2.809350 4.221105 2.479638 2.191373 1.111464 3.519070 2.179207 3.979283 3.499146 5.142070 5.212828 2.507538 1.768225 0.000000 5.105644 4.039130 2.599628 4.141230 5.026293 2.177499 3.505783 1.104905 3.967688 2.186387 3.497644 6.717341 3.784628 2.488282 3.853629 4.349639 0.000000 4.806314 4.098374 2.460794 4.832267 4.950370 2.167044 2.846618 1.109558 3.402610 2.186261 2.840616 6.357405 4.716523 3.096103 2.701960 3.858859 1.763415 0.000000 6.779342 5.389001 4.599108 6.455671 4.992047 3.473130 2.170014 3.968141 1.106820 3.493304 2.177373 7.465496 7.210115 3.885431 2.486983 2.512509 5.013497 4.225751 0.000000 6.689323 4.937287 4.204352 5.592899 4.636672 2.816415 2.174757 3.400173 1.107500 2.834166 2.177937 7.500780 6.313914 2.742272 3.094187 2.484631 4.224217 4.098437 1.766844 0.000000 6.925260 5.374165 4.134991 5.570099 5.782437 2.823651 3.408243 2.175694 2.833571 1.107274 2.176685 8.247459 5.665777 2.744556 4.109267 4.233742 2.498012 3.098561 3.840040 2.684761 0.000000 7.145491 6.020737 4.491367 6.418976 6.642684 3.478826 3.974808 2.170787 3.492959 1.106534 2.177319 8.637626 6.276434 3.885086 4.237382 5.024541 2.528043 2.494433 4.331137 3.841558 1.767944 0.000000 7.900116 6.520504 5.269249 7.229558 6.592865 3.942462 3.494043 3.490181 2.176562 2.176723 1.105848 9.016629 7.567673 4.281796 3.849442 4.333919 4.337997 3.847037 2.517361 2.489145 2.487070 2.518773 0.000000 6.748299 5.741080 4.360505 6.710644 5.975828 3.367746 2.829925 2.825921 2.174325 2.174780 1.107379 7.920812 6.984335 4.130317 2.690206 3.841194 3.838020 2.684688 2.486130 3.089937 3.089143 2.485332 1.768654 0.000000 2.393026 3.956429 4.948143 4.931717 4.153885 6.215939 6.281342 7.176982 7.793385 8.527070 8.581112 1.097589 5.495993 6.666777 5.882701 5.895076 7.413021 6.874762 8.076223 8.291096 9.025492 9.254004 9.647543 8.413539 0.000000 2.442697 3.390216 4.789917 3.868839 3.532800 6.005370 6.301235 7.117897 7.800973 8.470191 8.690699 1.096992 4.575337 6.161354 6.212183 5.792394 7.204281 7.077431 8.219207 8.073536 8.760897 9.280097 9.731942 8.747209 1.784480 0.000000 2.474861 2.985457 4.235294 4.114943 2.641599 5.247452 5.139720 6.473937 6.601874 7.679625 7.613280 1.101566 5.087367 5.551874 4.945425 4.527118 6.827993 6.385099 6.843567 6.965064 8.052667 8.549772 8.621768 7.605987 1.778396 1.783206 0.000000 4.381008 3.504127 3.833225 1.994224 4.561004 4.456742 5.812468 4.928967 6.831272 6.104821 7.158813 5.514943 1.100414 3.986835 6.324772 5.872226 4.258997 5.468005 7.803983 6.703494 5.917027 6.695231 8.021562 7.645439 6.416627 5.302263 5.929900 0.000000 3.000045 3.019189 3.470380 2.093153 4.317017 4.604918 5.819965 5.083746 7.092117 6.507625 7.421439 4.256068 1.098102 4.538397 6.029614 5.884149 4.550896 5.271286 7.967090 7.224956 6.619013 7.061221 8.417230 7.666262 4.992995 4.107641 4.918825 1.798928 0.000000 3.553830 2.826712 2.459941 2.119449 4.175970 3.235351 4.664373 3.435308 5.729468 4.792456 5.853040 5.108165 1.097517 3.168642 4.992074 4.985046 2.780174 3.785694 6.707974 5.848155 4.876454 5.303585 6.797921 6.173385 5.892593 5.253585 5.518952 1.802270 1.817159 0.000000 1.1701828 0.3427750 0.3124265 -9.96403 -9.94878 -9.92471 -9.89589 -9.89414 -9.89172 -9.89007 -9.88899 -7.69993 -6.47620 -5.72294 -5.71768 -5.70841 -4.69244 -4.69108 -4.69085 -1.01102 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8.595378 1.098755 4.515479 6.137253 6.158064 5.259895 7.654551 7.521057 7.706884 7.560968 8.740216 9.521461 9.545179 8.758453 1.809876 0.000000 2.485710 2.952340 4.460751 3.956406 2.629202 5.057649 4.942641 6.544053 6.145495 7.497319 7.433946 1.101562 4.977972 4.931229 5.310024 4.012063 6.874522 6.854540 6.414677 6.093260 7.515246 8.523755 8.285458 7.765516 1.804492 1.810800 0.000000 4.542868 3.654502 4.075262 2.053736 4.806862 5.531860 6.507593 5.980200 7.939251 7.513844 8.283541 5.380830 1.100012 5.831055 6.434962 6.526550 5.590421 5.881858 8.685583 8.242322 7.817849 8.009736 9.348043 8.309244 6.355712 5.009949 5.656443 0.000000 3.049616 3.005482 3.423560 2.137210 4.452293 4.915916 5.515178 5.563723 7.038163 7.076461 7.531049 4.220176 1.106336 5.432115 5.254947 5.442300 5.514727 5.301560 7.613923 7.488128 7.529493 7.671074 8.629637 7.429020 5.046401 4.012649 4.734458 1.809741 0.000000 4.051480 3.052860 2.712648 2.133481 4.460278 4.117585 5.101835 4.356822 6.476065 5.906946 6.654309 5.405703 1.103351 4.645560 4.926276 5.348856 4.064885 4.123527 7.238410 6.907096 6.354520 6.348667 7.728967 6.596434 6.302361 5.392899 5.641781 1.812064 1.813138 0.000000 0.9792711 0.3394950 0.2937791 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 34775 LenC2= 6582 LenP2D= 20547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.05D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1278.63446348364 -1278.36667925427 0.267784229367 -1278.88787205257 -0.521192798297 -1279.07254954297 -0.184677490408 -1279.12985838390 -0.057308840925 -1279.13569722951 -0.005838845614 -1279.13653334944 -0.000836119932 -1279.13658584659 -0.000052497145 -1279.13659604246 -0.000010195870 -1279.13659940111 -0.000003358647 -1279.13664988382 -0.000050482716 -1279.13665006658 -0.000000182753 -1279.13665001418 0.000000052395 -1279.13665029714 -0.000000282958 -1279.13665030303 -0.000000005889 -1279.13665030333 -0.000000000301 -1279.13665030334 -0.000000000015 -1279.13665030334 0.000000000006 -1279.13665030 18 1.275558485250e+03 -5.314480303341e+03 1.611908944163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.94251060e-01 -6.65828436e-01 -4.65887888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 15 8 8 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 0.023460284 -0.014170608 -0.052343316 0.009117599 -0.049352918 -0.031002401 -0.019586843 -0.010086957 -0.018406110 0.002119711 -0.016164982 0.026650094 -0.003567954 0.106897873 0.068115707 -0.009627816 -0.005212221 -0.012652048 0.004141077 0.008800019 0.006174491 -0.002877570 -0.002380208 0.001187900 -0.004758992 0.007433483 0.001393127 -0.007819295 -0.005946093 -0.002744188 -0.007112054 0.002081804 -0.000260181 0.018343996 0.017136867 0.009245115 0.004137542 -0.021079309 0.013652189 -0.002259412 0.002098165 -0.000192002 -0.001365835 -0.004198114 -0.001089692 -0.001113449 -0.004294795 -0.001136131 0.000987254 -0.000792174 0.002173356 0.000046696 0.003410457 0.002545184 0.000437141 0.000319105 0.000181633 -0.000435689 -0.001592300 0.001114265 0.000129678 0.000693517 0.001893214 -0.000314228 -0.000586828 -0.000192034 -0.001113648 -0.000037525 0.000484679 0.001559317 -0.000059061 -0.001193644 0.000100370 -0.001132329 -0.003055746 0.001709429 -0.001012309 0.001556012 -0.004530247 -0.002300785 0.000049943 0.000170457 -0.005936541 -0.003558597 0.001942013 -0.001903308 -0.004765152 -0.001919531 -0.000631923 -0.003825667 0.106897873 0.017355943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1279.17614788957 -1279.17633016401 -0.000182274435 -1279.17632641049 0.000003753525 -1279.17633122554 -0.000004815057 -1279.17656187057 -0.000230645031 -1279.17656174975 0.000000120825 -1279.17656204515 -0.000000295403 -1279.17656256912 -0.000000523972 -1279.17656261676 -0.000000047635 -1279.17656261977 -0.000000003017 -1279.17656262011 -0.000000000340 -1279.17656262014 -0.000000000026 -1279.17656262013 0.000000000015 -1279.17656262 13 1.274298359288e+03 -5.230163437573e+03 1.570702561444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 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 -88.100011 -76.499996 -18.797419 -18.794890 -18.755434 -9.961790 -9.951673 -9.926907 -9.898555 -9.898130 -9.897232 -9.895354 -9.894760 -7.700096 -6.470437 -5.723157 -5.719391 -5.709121 -4.686990 -4.686702 -4.685776 -0.968415 -0.929861 -0.885688 -0.756740 -0.715166 -0.676207 -0.674123 -0.643567 -0.598097 -0.560432 -0.553434 -0.515693 -0.503024 -0.458752 -0.434780 -0.429322 -0.409521 -0.402043 -0.396773 -0.396037 -0.387506 -0.382505 -0.363344 -0.357081 -0.352950 -0.339857 -0.332901 -0.315968 -0.305603 -0.299551 -0.298563 -0.284055 -0.279511 -0.274240 -0.252721 -0.249921 -0.245244 -0.242852 -0.216823 -0.095705 -0.018547 -0.000776 0.010521 0.038707 0.077378 0.085377 0.098345 0.106030 0.108791 0.110371 0.120379 0.127839 0.131156 0.136335 0.149798 0.160440 0.164877 0.171214 0.173231 0.176570 0.182844 0.184707 0.188217 0.197652 0.207459 0.209682 0.219087 0.225602 0.234042 0.243599 0.247624 0.255150 0.261177 0.270549 0.285366 0.298115 0.304741 0.307518 0.314433 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74112 1.22724 0.97896 1.00804 1.08492 0.88499 1.79874 1.80120 1.79307 0.21112 0.21096 0.21279 0.69835 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0.75065 0.67457 0.97973 0.82517 0.81928 0.19723 0.12605 0.12180 0.51394 0.24374 0.51053 0.28421 0.51288 0.26010 0.51327 0.26658 0.51116 0.28137 0.51429 0.27774 0.51271 0.28643 0.51301 0.28747 0.51468 0.27702 0.51467 0.28110 0.51297 0.29460 0.50542 0.22978 0.50793 0.21771 0.50070 0.19623 0.51125 0.24588 0.50913 0.25651 0.51063 0.24099 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 S P O O 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 -0.018232 1.087064 -0.546922 -0.474801 -0.603268 0.011521 -0.413265 -0.429158 -0.398611 -0.396300 -0.388503 -0.829657 -0.483243 0.242317 0.205261 0.227029 0.220150 0.207471 0.207969 0.200854 0.199524 0.208300 0.204226 0.192427 0.264801 0.274353 0.303074 0.242877 0.234361 0.248381 0.00000 -4.03960762e-01 -1.41707962e-01 -1.03533424e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0268 -0.3602 -2.6316 2.8476 -82.5707 -87.4211 -105.8196 0.1152 -5.7436 1.1225 9.3665 4.5161 -13.8825 0.1152 -5.7436 1.1225 -59.5274 24.6232 -80.4215 -6.5968 22.5983 -26.3531 -56.1467 14.7551 -26.4454 4.3588 -3555.8801 -1000.5610 -585.9282 184.9898 -113.0265 80.0050 96.4105 -140.6041 93.7466 -716.8936 -761.9751 -283.9790 43.7399 -49.8812 51.9881 0 -1279.1765626 6.792E-9 1.122E-5 6.9637305,3.3575787,-10.3213092,0.0856739,-4.2702102,0.834573 C01 [X(C8H17O3P1S1)] -0.4039608 -0.141708 -1.0353342 @ 0.000001587 -0.000000419 -0.000004174 0.000001856 0.000050884 0.000035547 0.000007431 -0.000026285 -0.000010858 0.000008004 0.000007485 0.000011019 0.000002077 -0.000017878 -0.000036821 -0.000028376 0.000028329 0.000005158 0.000018321 -0.000013751 -0.000000935 0.000000674 -0.000007077 0.000004811 -0.000011282 0.000002202 -0.000001374 -0.000002980 -0.000002348 0.000006634 -0.000002106 -0.000011808 0.000008072 0.000007136 -0.000003190 -0.000019647 0.000004485 -0.000010248 -0.000013641 0.000007916 -0.000000382 0.000001277 -0.000007174 -0.000003431 0.000002074 -0.000003726 -0.000000350 -0.000002767 0.000004492 0.000000008 0.000007258 0.000001149 -0.000005095 0.000006020 -0.000003526 -0.000004118 -0.000000999 -0.000000981 -0.000000469 -0.000000837 0.000003714 -0.000001059 0.000003897 0.000002188 -0.000005709 0.000008218 -0.000003502 -0.000006016 0.000004112 -0.000002779 -0.000006806 0.000005325 -0.000008385 0.000008460 -0.000006765 -0.000005865 0.000005653 -0.000008458 -0.000000983 0.000013378 -0.000007770 0.000005317 0.000005077 0.000000731 0.000002197 0.000001610 -0.000000061 0.000003122 0.000003354 0.000004956 207.1225609999999 AuxInfo=1/0/N:13,11,9,10,7,8,6,5,4,3,2;12,1/E:(3,4)(5,6);/CRV:8.1;2.1/rA:30S1POOO1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s6;s7;s8;s9s10;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000219001 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H17O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.1225609999999 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,6,5,4,3,2;12,1/E:(3,4)(5,6);/CRV:8.1;2.1/rA:30S1POOO1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s6;s7;s8;s9s10;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30971.inp" -scrdir="/scratch/" chk=000219001-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 000219001 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 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 (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| 0.000170 0.000065 0.101697 0.031441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.331958e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.9859245989 180 404 180 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.1225609999999 AuxInfo=1/0/N:13,11,9,10,7,8,6,5,4,3,2;12,1/E:(3,4)(5,6);/CRV:8.1;2.1/rA:30S1POOO1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s6;s7;s8;s9s10;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312651 0.000000 3.173367 1.728419 0.000000 3.264519 1.726412 2.659245 0.000000 3.307134 1.588739 2.847172 2.754404 0.000000 4.104408 2.790477 1.505398 4.013823 3.266576 0.000000 3.915886 3.446293 2.508738 4.954433 3.857280 1.537621 0.000000 5.350172 4.026993 2.412896 4.855543 4.631214 1.534427 2.550679 0.000000 5.396692 4.856589 3.869722 6.362982 4.965900 2.529142 1.550580 2.985075 0.000000 6.513767 5.287104 3.809651 6.288392 5.592569 2.529616 2.986213 1.550539 2.552206 0.000000 6.416421 5.676945 4.321060 6.947167 5.966526 2.963256 2.557567 2.558780 1.547434 1.547711 0.000000 1.897658 3.150247 4.567676 3.962738 3.348911 5.356533 5.163659 6.773362 6.485755 7.830508 7.717179 0.000000 3.611348 2.767638 3.078833 1.480494 4.115242 4.569821 5.454300 5.105710 6.911995 6.641036 7.302292 4.692849 0.000000 4.534416 2.873538 2.127529 4.113316 2.792758 1.109247 2.180661 2.184848 2.820761 2.828684 3.392120 5.444455 4.965569 0.000000 3.784769 3.780334 2.696980 5.137141 4.542974 2.164336 1.107594 2.809254 2.190316 3.384689 2.833967 5.303044 5.348495 3.085167 0.000000 3.322912 3.138666 2.796914 4.810920 3.331457 2.185220 1.105942 3.508399 2.195479 3.990318 3.518126 4.292423 5.480652 2.499101 1.784655 0.000000 5.792139 4.139175 2.636878 4.622727 4.708070 2.171846 3.501909 1.105151 3.986125 2.202463 3.522905 7.140079 4.863625 2.495277 3.808169 4.337637 0.000000 5.281337 4.323749 2.600893 5.034034 5.227525 2.159509 2.808311 1.107518 3.387312 2.190766 2.838941 6.909917 4.977864 3.086220 2.612086 3.811675 1.784786 0.000000 5.664428 5.534160 4.680068 7.114423 5.647015 3.487707 2.184267 3.987921 1.106359 3.515662 2.195375 6.689917 7.623470 3.824525 2.512128 2.525298 5.032533 4.210760 0.000000 5.783668 4.979628 4.219656 6.513851 4.737773 2.809149 2.186425 3.402188 1.109590 2.836727 2.182813 6.610762 7.266194 2.646447 3.102233 2.508936 4.224608 4.073697 1.777183 0.000000 6.886099 5.423036 4.165768 6.441756 5.423403 2.813055 3.407350 2.185952 2.837103 1.109363 2.181675 7.993902 7.000649 2.659223 4.074942 4.234642 2.512519 3.101983 3.848258 2.671085 0.000000 7.402180 6.170094 4.592604 6.998009 6.572047 3.486692 3.986464 2.183867 3.515225 1.106391 2.195160 8.810986 7.196996 3.834320 4.203585 5.034264 2.539032 2.509784 4.362612 3.849373 1.778377 0.000000 7.422683 6.673712 5.378160 7.973247 6.811855 3.963424 3.517689 3.518309 2.190504 2.190452 1.106837 8.631071 8.380675 4.211678 3.846608 4.360232 4.365957 3.851499 2.541435 2.500284 2.497351 2.542482 0.000000 6.423169 5.966231 4.504320 7.161411 6.504372 3.384258 2.836003 2.840026 2.180690 2.181437 1.109422 7.897520 7.306389 4.079200 2.662188 3.843791 3.852928 2.670914 2.504149 3.094286 3.093662 2.502838 1.780988 0.000000 2.441430 4.092540 5.342146 5.014508 4.251427 5.990488 5.530685 7.417310 6.752720 8.370304 8.063940 1.100533 5.637544 6.131359 5.591862 4.584260 7.902116 7.498990 6.778062 6.916657 8.572735 9.366213 8.929005 8.189698 0.000000 2.498719 3.546403 5.079666 3.874120 3.816024 6.061948 6.055103 7.411742 7.437314 8.580387 8.595378 1.098755 4.515479 6.137253 6.158065 5.259895 7.654552 7.521058 7.706884 7.560968 8.740217 9.521462 9.545179 8.758453 1.809876 0.000000 2.485710 2.952340 4.460751 3.956406 2.629202 5.057648 4.942641 6.544053 6.145494 7.497319 7.433946 1.101562 4.977973 4.931229 5.310024 4.012062 6.874522 6.854540 6.414677 6.093260 7.515245 8.523754 8.285458 7.765516 1.804492 1.810801 0.000000 4.542868 3.654501 4.075263 2.053736 4.806861 5.531861 6.507593 5.980200 7.939251 7.513844 8.283541 5.380830 1.100013 5.831055 6.434963 6.526550 5.590422 5.881859 8.685583 8.242322 7.817849 8.009737 9.348043 8.309244 6.355712 5.009949 5.656444 0.000000 3.049616 3.005482 3.423560 2.137209 4.452293 4.915916 5.515178 5.563722 7.038163 7.076461 7.531049 4.220176 1.106336 5.432115 5.254947 5.442300 5.514727 5.301559 7.613922 7.488127 7.529493 7.671074 8.629637 7.429020 5.046402 4.012650 4.734458 1.809741 0.000000 4.051480 3.052860 2.712648 2.133481 4.460278 4.117585 5.101836 4.356821 6.476065 5.906946 6.654309 5.405703 1.103351 4.645559 4.926276 5.348856 4.064885 4.123526 7.238410 6.907095 6.354520 6.348666 7.728967 6.596434 6.302361 5.392900 5.641782 1.812065 1.813137 0.000000 C8H17O3PS 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 0 207.1225609999999 AuxInfo=1/0/N:13,11,9,10,7,8,6,5,4,3,2;12,1/E:(3,4)(5,6);/CRV:8.1;2.1/rA:30S1POOO1CCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s6;s7;s8;s9s10;s1;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9792710 0.3394950 0.2937791 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= 7260 NPrTT= 34775 LenC2= 6582 LenP2D= 20547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.05D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1278.65731215278 -1278.09682813457 0.560484018213 -1278.75410666733 -0.657278532757 -1279.05037457033 -0.296267903007 -1279.14973979179 -0.099365221453 -1279.17267418634 -0.022934394557 -1279.17602679134 -0.003352604995 -1279.17632857669 -0.000301785353 -1279.17634020189 -0.000011625197 -1279.17634311299 -0.000002911098 -1279.17642753543 -0.000084422440 -1279.17642430970 0.000003225727 -1279.17642818201 -0.000003872312 -1279.17642811204 0.000000069974 -1279.17642820610 -0.000000094068 -1279.17642820736 -0.000000001251 -1279.17642820753 -0.000000000173 -1279.17642820753 -0.000000000005 -1279.17642820755 -0.000000000016 -1279.17642821 19 1.274298867011e+03 -5.230163987067e+03 1.570702767250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663857. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.74D-15 1.08D-09 XBig12= 2.06D+02 5.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.74D-15 1.08D-09 XBig12= 1.28D+02 2.54D+00. 90 vectors produced by pass 2 Test12= 7.74D-15 1.08D-09 XBig12= 4.26D-01 9.89D-02. 90 vectors produced by pass 3 Test12= 7.74D-15 1.08D-09 XBig12= 1.50D-04 1.39D-03. 49 vectors produced by pass 4 Test12= 7.74D-15 1.08D-09 XBig12= 8.84D-09 8.96D-06. 5 vectors produced by pass 5 Test12= 7.74D-15 1.08D-09 XBig12= 7.52D-13 1.53D-07. 1 vectors produced by pass 6 Test12= 7.74D-15 1.08D-09 XBig12= 2.30D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.703 11.328 141.086 3.279 1.320 116.187 233.754 26.264 247.745 10.009 14.266 265.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1379.900S 2017-11-28T14:17:47.000+01:00 -88.09998 -76.49999 -18.79742 -18.79489 -18.75544 -9.96179 -9.95167 -9.92690 -9.89855 -9.89812 -9.89723 -9.89536 -9.89476 -7.70007 -6.47044 -5.72313 -5.71936 -5.70909 -4.68699 -4.68670 -4.68578 -0.96842 -0.92986 -0.88569 -0.75673 -0.71515 -0.67621 -0.67413 -0.64356 -0.59809 -0.56044 -0.55344 -0.51569 -0.50303 -0.45875 -0.43476 -0.42931 -0.40952 -0.40204 -0.39678 -0.39604 -0.38749 -0.38250 -0.36335 -0.35708 -0.35295 -0.33987 -0.33290 -0.31596 -0.30561 -0.29955 -0.29856 -0.28406 -0.27952 -0.27425 -0.25273 -0.24992 -0.24524 -0.24286 -0.21680 -0.09571 -0.01852 -0.00077 0.01051 0.03871 0.07737 0.08537 0.09834 0.10602 0.10878 0.11037 0.12037 0.12783 0.13116 0.13633 0.14979 0.16045 0.16486 0.17121 0.17322 0.17658 0.18283 0.18471 0.18821 0.19766 0.20745 0.20968 0.21908 0.22560 0.23404 0.24360 0.24761 0.25514 0.26118 0.27053 0.28538 0.29811 0.30474 0.30750 0.31444 0.31898 0.34342 0.36407 0.36627 0.37108 0.40840 0.42694 0.44379 0.45364 0.46029 0.47221 0.48091 0.49571 0.50008 0.51615 0.54955 0.57220 0.60448 0.62223 0.64973 0.67066 0.67952 0.69840 0.71233 0.73039 0.75690 0.78596 0.79904 0.83901 0.85573 0.86811 0.87834 0.91812 0.92256 0.95466 0.95777 0.96185 0.99962 1.01562 1.02992 1.04865 1.06889 1.07557 1.08996 1.10614 1.10939 1.12378 1.12987 1.13963 1.16651 1.17379 1.18898 1.21884 1.27159 1.38911 1.43427 1.47491 1.54302 1.72145 4.64406 4.71206 4.72662 5.12416 5.14648 5.17567 6.23482 7.32707 22.44225 22.49105 22.52941 22.57050 22.59468 22.64835 22.66155 22.67723 41.43825 41.46683 41.52649 166.59387 191.55299 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 S P O O 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 -0.018281 1.087248 -0.546932 -0.474729 -0.603268 0.011251 -0.413085 -0.429094 -0.398423 -0.396259 -0.388637 -0.829843 -0.483227 0.242375 0.205256 0.226953 0.220157 0.207436 0.207932 0.200803 0.199519 0.208295 0.204234 0.192445 0.264818 0.274376 0.303070 0.242865 0.234359 0.248386 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 P O O O C C C C C C C C -0.018281 1.087248 -0.546932 -0.474729 -0.603268 0.253626 0.019124 -0.001501 0.010311 0.011556 0.008041 0.012420 0.242383 0.00000 4.50030883e-01 -6.33650974e-02 -1.02443819e+00 1.65703272e+02 1.13283243e+01 1.41086372e+02 3.27897949e+00 1.31991102e+00 1.16187114e+02 -31.4574 -12.0997 -4.6186 -0.0018 0.0015 0.0026 10.2331 29.1525 44.8494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.2622 25.8170 44.7146 63.2775 86.2348 102.0221 115.6337 139.7046 144.1092 156.5875 184.9666 207.2449 211.6054 272.0761 278.2042 314.8292 318.2353 366.2174 417.3473 426.3507 445.6682 472.5974 519.6777 635.8457 637.9713 716.2887 785.7254 791.3571 843.0563 879.6567 892.5406 917.2779 921.5528 963.3736 975.5334 991.2006 996.2396 1039.9261 1041.6013 1050.8664 1082.5198 1105.8678 1112.9694 1127.4095 1148.0444 1195.8949 1238.4149 1251.6773 1257.3682 1303.1976 1306.8747 1329.8848 1334.3514 1339.5395 1348.4333 1351.3113 1359.6834 1420.4059 1447.3736 1455.3147 1459.2217 1462.7534 1464.3739 1464.9968 1471.7708 1474.0996 1479.7186 2971.7049 2973.5044 2974.4011 2981.5608 2987.4161 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