Gaussian 09 GINC-KIMIK2032 CBGUSER 000103392 EM64L-G09RevD.01 29-Jul-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 216.1695999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,8,7,13,6,9,2,3,4,5,1/E:(1,2)(13,14)/CRV:5.3,8.3,13.1,14.1/rA:35SOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s1s2s7;s6;s8;s11;s12;s13;s13;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31307.inp" -scrdir="/scratch/" chk=000103392.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103392 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 3 6 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 3 4 5 9 9 28 29 7 8 10 16 9 17 18 11 19 20 21 22 23 24 12 25 26 13 27 14 15 30 31 32 33 34 35 1.6305 1.4486 1.4486 1.7972 1.4237 0.9723 0.9861 1.5454 1.5458 1.5333 1.0975 1.5348 1.097 1.0954 1.5317 1.0984 1.0981 1.0943 1.0951 1.0956 1.094 1.5037 1.0954 1.095 1.3466 1.0891 1.5025 1.5053 1.0947 1.095 1.0947 1.0951 1.0919 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 3 4 4 5 9 1 7 7 7 8 8 10 6 6 6 9 9 17 6 6 6 11 11 19 1 1 1 2 2 7 6 6 6 22 22 23 8 8 8 12 12 25 11 11 13 12 12 14 13 13 13 30 30 31 13 13 13 33 33 34 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 9 5 9 9 28 29 8 10 16 10 16 16 9 17 18 17 18 18 11 19 20 19 20 20 2 7 21 7 21 21 22 23 24 23 24 24 12 25 26 25 26 26 13 27 27 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 108.6724 108.5476 97.2205 121.9123 108.8529 108.817 107.5536 115.4531 111.6078 111.67 108.7727 108.8501 107.7705 108.0299 114.821 109.1945 109.0613 109.8736 106.8168 106.7492 113.785 109.2413 108.6804 109.2022 109.294 106.3732 111.7241 110.5494 105.501 110.1264 108.3824 110.4456 111.2507 110.8091 111.3883 107.983 108.2895 106.9471 111.1226 110.7085 110.8996 106.3195 111.7888 105.7775 127.5388 114.8112 117.6404 124.9719 120.5054 114.5193 110.4282 111.6028 110.3943 107.8007 108.7006 107.8076 109.9098 114.6882 109.7486 107.8496 108.0469 106.3506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 4 5 9 3 3 3 4 4 4 5 5 5 28 28 28 8 8 8 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 7 8 8 8 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 8 8 25 25 26 26 11 11 27 27 12 12 12 15 15 15 12 12 12 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 29 29 29 2 7 21 2 7 21 2 7 21 1 7 21 9 17 18 9 17 18 9 17 18 11 19 20 11 19 20 11 19 20 22 23 24 22 23 24 22 23 24 1 2 21 1 2 21 1 2 21 12 25 26 12 25 26 12 25 26 13 27 13 27 13 27 14 15 14 15 30 31 32 30 31 32 33 34 35 33 34 35 178.0428 43.4594 -69.2119 64.385 -172.5951 -53.182 176.9835 -59.9966 59.4165 -48.0671 74.9528 -165.634 61.7144 -61.5456 177.5355 177.4083 -58.7013 57.6028 -60.4967 63.3937 179.6978 58.635 -177.4746 -61.1705 -57.4442 64.8683 -179.4617 178.8517 -58.8358 56.8342 61.9244 -175.7631 -60.0931 -55.5723 -175.7161 65.3539 68.0949 -52.0489 -170.979 -175.1434 64.7128 -54.2173 176.6336 -59.4228 60.2514 53.1044 177.0479 -63.2778 -62.3234 61.6201 -178.7056 -178.8111 63.2789 -53.8189 58.8549 -59.0551 -176.1529 -57.1335 -175.0434 67.8588 89.6487 -89.1875 -149.8133 31.3505 -34.8424 146.3213 179.997 0.7037 -1.1954 179.5113 119.5465 -0.3448 -120.2221 -61.1228 178.9859 59.1087 112.0946 -9.5937 -129.2129 -67.2689 171.0428 51.4236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 7886 LenP2D= 25012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.72D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00093 0.00142 0.00271 0.00291 0.00328 0.00348 0.00386 0.00424 0.00517 0.00696 0.01306 0.01577 0.02784 0.02958 0.03410 0.03553 0.03673 0.04047 0.04198 0.04736 0.04789 0.04974 0.05165 0.05351 0.05484 0.05523 0.05573 0.06875 0.06969 0.07080 0.07252 0.07315 0.07691 0.08289 0.08728 0.09071 0.09360 0.12010 0.12233 0.12502 0.12843 0.13625 0.15343 0.15954 0.15973 0.15998 0.16004 0.16006 0.16011 0.16038 0.16050 0.16068 0.16142 0.16607 0.17260 0.17432 0.18083 0.18449 0.20767 0.22013 0.22338 0.22813 0.24903 0.25326 0.26090 0.28595 0.29046 0.29247 0.29966 0.31062 0.31916 0.32040 0.32288 0.33093 0.33880 0.33938 0.33989 0.34039 0.34159 0.34188 0.34207 0.34225 0.34244 0.34260 0.34277 0.34289 0.34356 0.34413 0.34561 0.34658 0.34845 0.38162 0.41060 0.48490 0.51870 0.52621 0.56774 0.82703 RFO step: Lambda=-1.31770876D-08. 1 2 0.00082693 0.00000050 0.00000037 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.53048 3.06266 3.09109 4.00343 2.62651 1.89008 1.89126 2.95360 2.93533 2.92513 2.09770 2.86856 2.09253 2.09258 2.93723 2.09778 2.09361 2.07383 2.09213 2.08764 2.08816 2.86466 2.09760 2.09086 2.57910 2.08249 2.87501 2.87082 2.09456 2.08589 2.09463 2.09433 2.08251 2.09410 1.90515 1.92681 1.70814 2.05843 2.06431 1.76719 1.94517 1.88757 1.92338 1.94748 1.88178 1.92814 1.88840 1.89285 1.95601 1.90398 1.91443 1.90318 1.90898 1.87547 2.00881 1.90807 1.88614 1.91199 1.88733 1.85511 1.78697 1.80180 1.78342 2.07128 1.91253 2.05553 1.93677 1.92518 1.96212 1.87840 1.88725 1.87089 1.95478 1.91093 1.90253 1.89300 1.94066 1.85934 2.23820 1.99694 2.04802 2.10691 2.17946 1.99680 1.93817 1.95313 1.93723 1.88695 1.85939 1.88536 1.92890 1.97891 1.92812 1.88102 1.85852 1.88356 1.09881 -1.19064 -3.02608 1.46294 -2.65948 -0.51766 -2.78211 -0.62134 1.52048 -0.50442 1.65635 -2.48502 0.93367 -1.03482 2.81696 3.10044 -1.07336 0.97654 -1.03392 1.07546 3.12536 1.04286 -3.13094 -1.08104 -1.14638 1.01372 3.02576 2.97672 -1.14636 0.86568 0.90711 3.06722 -1.20392 -0.99362 -3.07367 1.12245 1.15249 -0.92756 -3.01462 -3.06380 1.13933 -0.94773 3.13420 -1.18862 1.18560 1.02436 2.98472 -0.92424 -1.02196 0.93840 -2.97056 -3.09996 1.08273 -0.94495 1.02519 -1.07531 -3.10299 -0.98957 -3.09006 1.16544 2.05761 -1.07593 -2.11467 1.03497 -0.07579 3.07385 -3.13935 0.00876 -0.00600 -3.14108 2.11509 0.00465 -2.10310 -1.03237 3.14038 1.03263 2.07842 -0.03564 -2.15242 -1.05702 3.11210 0.99532 -0.00003 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00003 -0.00010 -0.00005 -0.00007 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 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-0.00009 0.00009 0.00011 0.00002 0.00020 0.00022 -0.00068 -0.00073 -0.00068 -0.00067 -0.00072 -0.00068 -0.00067 -0.00072 -0.00067 0.00084 0.00069 0.00086 0.00072 0.00086 0.00071 -0.00015 -0.00007 0.00000 0.00008 -0.00053 -0.00050 -0.00052 -0.00060 -0.00057 -0.00060 -0.00040 -0.00040 -0.00040 -0.00032 -0.00032 -0.00033 3.53039 3.06267 3.09101 4.00343 2.62642 1.88999 1.89127 2.95356 2.93532 2.92515 2.09772 2.86861 2.09253 2.09261 2.93721 2.09779 2.09361 2.07382 2.09214 2.08764 2.08816 2.86469 2.09761 2.09086 2.57912 2.08250 2.87498 2.87085 2.09457 2.08590 2.09463 2.09432 2.08250 2.09410 1.90503 1.92677 1.70794 2.05844 2.06445 1.76737 1.94528 1.88745 1.92337 1.94745 1.88182 1.92816 1.88838 1.89284 1.95608 1.90400 1.91447 1.90310 1.90898 1.87542 2.00879 1.90808 1.88615 1.91200 1.88734 1.85509 1.78710 1.80180 1.78326 2.07132 1.91251 2.05553 1.93677 1.92519 1.96211 1.87839 1.88725 1.87089 1.95479 1.91093 1.90251 1.89304 1.94066 1.85931 2.23827 1.99690 2.04799 2.10686 2.17950 1.99681 1.93818 1.95313 1.93726 1.88693 1.85937 1.88537 1.92892 1.97890 1.92812 1.88102 1.85851 1.88357 1.09868 -1.19066 -3.02620 1.46238 -2.65993 -0.51818 -2.78289 -0.62201 1.51974 -0.50492 1.65595 -2.48548 0.93518 -1.03341 2.81834 3.10025 -1.07360 0.97628 -1.03411 1.07522 3.12510 1.04267 -3.13118 -1.08130 -1.14695 1.01316 3.02519 2.97618 -1.14689 0.86514 0.90658 3.06670 -1.20446 -0.99368 -3.07373 1.12238 1.15241 -0.92764 -3.01471 -3.06390 1.13923 -0.94784 3.13412 -1.18852 1.18572 1.02427 2.98481 -0.92413 -1.02194 0.93860 -2.97034 -3.10063 1.08201 -0.94563 1.02452 -1.07603 -3.10367 -0.99024 -3.09078 1.16476 2.05845 -1.07524 -2.11381 1.03568 -0.07493 3.07456 -3.13950 0.00869 -0.00600 -3.14100 2.11456 0.00416 -2.10362 -1.03297 3.13981 1.03203 2.07803 -0.03604 -2.15282 -1.05734 3.11178 0.99499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.003573 0.000827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.767410e-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 R32 R33 R34 1 1 1 1 2 2 3 6 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 3 4 5 9 9 28 29 7 8 10 16 9 17 18 11 19 20 21 22 23 24 12 25 26 13 27 14 15 30 31 32 33 34 35 1.8683 1.6207 1.6357 2.1185 1.3899 1.0002 1.0008 1.563 1.5533 1.5479 1.1101 1.518 1.1073 1.1073 1.5543 1.1101 1.1079 1.0974 1.1071 1.1047 1.105 1.5159 1.11 1.1064 1.3648 1.102 1.5214 1.5192 1.1084 1.1038 1.1084 1.1083 1.102 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 3 4 4 5 9 1 7 7 7 8 8 10 6 6 6 9 9 17 6 6 6 11 11 19 1 1 1 2 2 7 6 6 6 22 22 23 8 8 8 12 12 25 11 11 13 12 12 14 13 13 13 30 30 31 13 13 13 33 33 34 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 9 5 9 9 28 29 8 10 16 10 16 16 9 17 18 17 18 18 11 19 20 19 20 20 2 7 21 7 21 21 22 23 24 23 24 24 12 25 26 25 26 26 13 27 27 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 109.1573 110.398 97.8691 117.9396 118.2762 101.2528 111.4503 108.1496 110.2016 111.5826 107.8178 110.4741 108.1971 108.4523 112.0713 109.0901 109.6888 109.0442 109.3765 107.4563 115.0961 109.3246 108.0681 109.5487 108.1359 106.2899 102.3859 103.2356 102.1827 118.6755 109.58 117.7729 110.969 110.3048 112.4211 107.6242 108.1316 107.194 112.0008 109.4884 109.0072 108.4611 111.1916 106.5322 128.2395 114.4162 117.3427 120.717 124.8737 114.4083 111.0492 111.9064 110.9951 108.1142 106.5352 108.0233 110.5178 113.3833 110.4733 107.7748 106.4856 107.9202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 5 9 3 3 3 4 4 4 5 5 5 28 28 28 8 8 8 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 7 8 8 8 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 8 8 25 25 26 26 11 11 27 27 12 12 12 15 15 15 12 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 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 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 29 29 29 2 7 21 2 7 21 2 7 21 1 7 21 9 17 18 9 17 18 9 17 18 11 19 20 11 19 20 11 19 20 22 23 24 22 23 24 22 23 24 1 2 21 1 2 21 1 2 21 12 25 26 12 25 26 12 25 26 13 27 13 27 13 27 14 15 14 15 30 31 32 30 31 32 33 34 35 33 34 62.9574 -68.2186 -173.3817 83.82 -152.3768 -29.6597 -159.4033 -35.6001 87.1169 -28.9012 94.902 -142.3809 53.4954 -59.2905 161.3999 177.6424 -61.4991 55.9518 -59.2393 61.6192 179.0701 59.7515 -179.3899 -61.939 -65.683 58.0821 173.3636 170.5534 -65.6815 49.6 51.9737 175.7388 -68.9798 -56.9301 -176.1085 64.3118 66.033 -53.1455 -172.7252 -175.543 65.2786 -54.3011 179.5764 -68.1029 67.9299 58.6913 171.012 -52.9553 -58.5542 53.7665 -170.2007 -177.6145 62.036 -54.1417 58.7389 -61.6105 -177.7882 -56.6981 -177.0475 66.7747 117.8925 -61.6465 -121.1618 59.2992 -4.3424 176.1186 -179.8714 0.5017 -0.344 -179.9709 121.1858 0.2667 -120.4985 -59.1503 179.9306 59.1654 119.0849 -2.0421 -123.3247 -60.5629 178.3101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:14,15,10,11,12,8,7,13,6,9,2,3,4,5,1/E:(1,2)(13,14)/CRV:5.3,8.3,13.1,14.1/rA:35SOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s1s2s7;s6;s8;s11;s12;s13;s13;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.674127 0.000000 1.630480 2.985329 0.000000 1.448624 3.879009 2.503870 0.000000 1.448573 2.999559 2.501882 2.532869 0.000000 4.175265 2.999029 5.160201 4.564428 4.718520 0.000000 2.742604 2.426207 3.968416 3.136382 3.283274 1.545427 0.000000 5.290028 4.399397 6.490250 5.474237 5.658298 1.545776 2.556793 0.000000 1.797165 1.423735 2.573882 2.647800 2.647178 2.595267 1.534815 3.951919 0.000000 4.719700 3.637765 5.397473 4.899275 5.610037 1.533251 2.547380 2.504353 3.100117 0.000000 5.542718 4.744265 6.895908 5.853076 5.518759 2.577809 3.054281 1.531651 4.474516 3.899493 0.000000 6.900268 6.247771 8.318799 7.052217 6.838259 3.899900 4.447523 2.503419 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5.049559 4.811948 3.445811 9.125316 12.408216 1.776644 1.790004 0.000000 9.187702 8.009008 10.836379 9.446057 8.854473 6.209937 6.912573 5.184020 8.075506 7.412394 3.917668 3.268977 2.171723 2.831279 1.108269 5.872874 7.441987 6.311945 5.837033 5.072498 8.912579 7.982843 7.221208 8.181596 4.455424 3.466001 4.159780 7.625425 11.527078 3.202003 3.839505 2.652814 0.000000 7.937254 6.471377 9.459256 8.371823 7.712198 4.643605 5.513355 3.822823 6.583221 5.797984 2.776072 2.739293 2.202544 3.525257 1.102016 4.188944 6.162272 5.062309 4.684683 3.663251 7.356083 6.483284 5.593572 6.497393 3.526654 2.034715 3.829735 6.207200 10.223184 3.839819 4.372266 3.852803 1.785605 0.000000 9.494420 8.072399 11.001221 9.797843 9.400214 5.850855 6.899043 4.769452 8.067926 6.761254 3.955484 3.290798 2.171067 2.803601 1.108147 5.536537 7.402576 6.564575 5.452733 4.288268 8.739671 7.346357 6.327407 7.567784 4.838680 3.545632 4.174664 7.899638 11.793176 2.623180 3.820164 3.157924 1.775745 1.787158 0.000000 0.9457070 0.1678208 0.1600922 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 7755 LenP2D= 24292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.90D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1090.08688900456 -1090.12761897666 -0.040729972103 -1090.65270126070 -0.525082284044 -1090.71967241436 -0.066971153656 -1090.78889755274 -0.069225138381 -1090.79475648738 -0.005858934635 -1090.79590036781 -0.001143880435 -1090.79609616308 -0.000195795271 -1090.79610197785 -0.000005814773 -1090.79611193591 -0.000009958058 -1090.79611189830 0.000000037608 -1090.79611212277 -0.000000224469 -1090.79611217831 -0.000000055539 -1090.79611219855 -0.000000020235 -1090.79611219960 -0.000000001048 -1090.79611219968 -0.000000000082 -1090.79611219971 -0.000000000035 -1090.79611220 17 1.088372540922e+03 -4.957268529059e+03 1.581092719954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34297224e+00 1.02035812e+00 9.44454068e-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 31 32 33 34 35 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020719037 0.090327932 0.023843695 -0.019897279 0.013614054 0.004421673 -0.081132601 0.040725006 0.014316638 -0.013236709 -0.025235935 -0.167206724 0.031645559 -0.140745840 0.115752218 0.000345683 0.003349024 -0.005276707 -0.001008497 -0.002971321 -0.000973810 -0.010291649 -0.002129399 0.002662921 0.057406164 0.041149282 -0.006219553 -0.003078463 0.001383434 0.002894103 0.005444494 -0.005457796 -0.002401161 -0.001562872 -0.009742814 -0.008723246 -0.000523058 0.008813208 0.010759952 -0.006438573 -0.004030913 -0.005791047 0.003338103 0.003541331 0.001307003 -0.000498696 0.000496904 0.007864483 -0.000464265 -0.000586244 -0.007485299 0.003475233 -0.008372927 0.003541993 0.000243454 -0.000915911 -0.007028534 0.003694510 0.003995932 0.001424558 -0.004834480 0.002897136 0.001343890 -0.000967512 -0.001206161 -0.007295891 0.004566194 0.003841948 0.000111980 -0.006577074 0.004354389 0.001710637 -0.006900703 -0.003962877 -0.001682063 0.000509067 0.003277953 0.007655276 0.000099274 -0.004893833 -0.007017919 0.009146177 -0.014910712 0.013563556 -0.000720109 0.000327458 0.005162469 0.006472094 0.005501567 -0.000979417 -0.000291063 -0.004095338 -0.004899206 0.006430558 -0.002187939 0.005237773 0.004844814 -0.001657999 0.007677299 -0.006904061 0.000121443 0.000871843 0.006947249 0.005385957 0.000856617 0.167206724 0.029041500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1090.88558122317 -1090.88561943104 -0.000038207872 -1090.88561331354 0.000006117498 -1090.88561986991 -0.000006556366 -1090.88567820758 -0.000058337670 -1090.88567827439 -0.000000066810 -1090.88567805531 0.000000219080 -1090.88567847093 -0.000000415623 -1090.88567856463 -0.000000093698 -1090.88567856505 -0.000000000417 -1090.88567856507 -0.000000000023 -1090.88567856515 -0.000000000075 -1090.88567856513 0.000000000015 -1090.88567857 13 1.086412499651e+03 -4.844267242405e+03 1.526574622980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74118 1.22715 0.97982 1.00409 1.18260 0.56685 1.79493 1.79799 1.79498 0.21120 0.20934 0.20838 0.64873 0.70658 0.68395 0.55693 0.45120 0.25011 1.13232 0.85947 0.95068 0.88940 1.31173 1.14840 0.99291 0.49001 0.37000 0.19773 1.13265 0.85921 0.96375 0.96175 0.93919 1.06760 1.33060 0.29602 0.44134 0.58137 1.13289 0.85887 0.98335 1.01719 1.17354 1.11169 0.96638 0.48622 0.43278 0.35935 1.13287 0.85893 0.97853 1.01607 1.16893 1.17802 0.90984 0.50182 0.47734 0.33234 1.17437 0.81410 0.72395 0.56766 0.84338 0.84472 0.90953 0.01949 -0.00281 0.09511 1.17427 0.81418 0.72453 0.63766 0.84052 0.90731 0.93145 0.00633 0.13546 0.24295 1.17433 0.81417 0.72525 0.63843 0.86581 0.89024 0.88912 0.10268 0.14979 0.15607 1.17468 0.81382 0.75586 0.69349 0.86912 0.81260 0.77370 0.10696 0.25259 0.06475 1.17424 0.81431 0.72281 0.71393 0.92101 0.88535 0.90207 0.23700 0.17510 0.20135 1.17427 0.81418 0.72349 0.65000 0.88445 0.88993 0.89671 0.13842 0.13588 0.15517 1.17443 0.81407 0.74834 0.49999 0.89370 0.80289 0.88971 0.03529 0.25757 0.19459 1.17449 0.81410 0.75689 0.37726 0.90691 0.77376 0.85774 -0.05401 0.14428 -0.12200 1.17423 0.81432 0.72569 0.72398 0.89505 0.91286 0.91150 0.18925 0.21563 0.21979 1.17421 0.81430 0.72378 0.72758 0.92671 0.91269 0.88507 0.24754 0.21130 0.16877 0.51509 0.26748 0.50554 0.24344 0.51018 0.24197 0.51268 0.28520 0.51250 0.26855 0.50982 0.16528 0.50925 0.27548 0.51020 0.26313 0.51283 0.25771 0.51302 0.27816 0.51493 0.28465 0.51625 0.26510 0.46125 0.14856 0.47440 0.14754 0.50779 0.27620 0.51158 0.25940 0.50742 0.27510 0.50714 0.26937 0.51350 0.26181 0.50763 0.27220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.983992 -0.342639 -0.573482 -0.522270 -0.554680 0.010495 -0.414665 -0.405905 -0.317563 -0.747175 -0.462490 -0.310586 0.370587 -0.782315 -0.791970 0.217431 0.251020 0.247854 0.202120 0.218958 0.324901 0.215268 0.226666 0.229459 0.208819 0.200412 0.218642 0.390187 0.378060 0.216015 0.229023 0.217478 0.223499 0.224691 0.220162 0.00000 1.36898805e+00 1.05398737e+00 -9.50276161e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4796 2.6790 -0.2415 4.3981 -99.5057 -108.8747 -103.8734 -3.4406 3.9955 -1.8880 4.5789 -4.7901 0.2112 -3.4406 3.9955 -1.8880 42.5717 29.9342 -22.4096 37.9032 -14.0456 -12.3329 39.9313 8.5246 -14.5392 8.2964 -6530.8578 -1037.5802 -600.1994 137.4766 158.3623 -93.7235 31.2229 71.1894 41.1591 -1454.3438 -1422.5318 -305.9386 -0.8359 38.5958 -60.0012 0 -1090.8856786 5.645E-9 1.025E-5 3.4043023,-3.5613238,0.1570215,-2.5580325,2.9705813,-1.4036499 C01 [X(C10H20O4S1)] 1.3689881 1.0539874 -0.0950276 @ -0.000021337 -0.000033817 -0.000028848 -0.000015214 -0.000026858 -0.000015666 0.000029555 -0.000015769 0.000009354 -0.000009879 0.000013929 0.000019348 -0.000004684 0.000000573 -0.000021833 0.000003243 -0.000011565 0.000000976 0.000005722 0.000000230 -0.000001756 -0.000006733 0.000000529 0.000009380 0.000010154 0.000032805 0.000035601 -0.000005725 0.000006461 0.000007415 -0.000004785 0.000000482 -0.000003927 -0.000000983 0.000006452 -0.000015626 0.000011764 0.000009786 0.000000556 -0.000007406 0.000004057 -0.000002872 -0.000000005 -0.000006817 0.000003226 0.000000241 -0.000002301 0.000007874 -0.000002248 0.000001306 -0.000000258 0.000001986 -0.000008774 -0.000000792 0.000000111 0.000006621 -0.000000512 -0.000001837 0.000006785 0.000003997 -0.000000290 -0.000004522 0.000003571 -0.000001940 0.000004153 0.000006025 -0.000002942 0.000003178 0.000009769 -0.000002491 -0.000000995 0.000009920 -0.000002163 0.000001769 -0.000002375 -0.000000442 -0.000003275 -0.000001921 0.000001399 0.000005894 -0.000003236 0.000011478 0.000002524 -0.000003342 0.000001753 -0.000014527 -0.000002788 0.000000221 0.000010113 -0.000005946 0.000000392 0.000007832 -0.000006330 0.000006460 0.000007876 -0.000006438 0.000001561 -0.000000870 -0.000002821 0.000003041 -0.000003290 -0.000001140 0.000002021 0.000000025 0.000001415 216.1695999999999 AuxInfo=1/0/N:14,15,10,11,12,8,7,13,6,9,2,3,4,5,1/E:(1,2)(13,14)/CRV:5.3,8.3,13.1,14.1/rA:35SOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s1s2s7;s6;s8;s11;s12;s13;s13;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000103392 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H20O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,8,7,13,6,9,2,3,4,5,1/E:(1,2)(13,14)/CRV:5.3,8.3,13.1,14.1/rA:35SOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s1s2s7;s6;s8;s11;s12;s13;s13;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-323.inp" -scrdir="/scratch/" chk=000103392-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 000103392 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000302 0.000074 0.076872 0.028767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.364692e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.3944563723 198 452 198 64 64 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:14,15,10,11,12,8,7,13,6,9,2,3,4,5,1/E:(1,2)(13,14)/CRV:5.3,8.3,13.1,14.1/rA:35SOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s1s2s7;s6;s8;s11;s12;s13;s13;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.771841 0.000000 1.868251 3.445115 0.000000 1.620689 4.200959 2.846796 0.000000 1.635734 2.843976 2.880317 2.790426 0.000000 4.362864 3.154798 5.494669 4.880014 4.977513 0.000000 2.874888 2.502168 4.226436 3.353886 3.594447 1.562980 0.000000 5.397553 4.553169 6.748376 5.563563 5.940936 1.553311 2.555863 0.000000 2.118524 1.389890 3.010360 3.219906 2.918254 2.555424 1.517978 3.915293 0.000000 4.961253 3.761617 5.646879 5.461981 5.880380 1.547913 2.572707 2.547714 3.047038 0.000000 5.711303 4.933397 7.306773 5.860717 5.872528 2.622346 3.163475 1.554317 4.538415 3.961774 0.000000 7.035123 6.446750 8.676441 6.958263 7.210077 3.954634 4.545049 2.545439 5.987314 5.082862 1.515914 0.000000 8.245188 7.415718 9.888375 8.253776 8.275862 5.008421 5.747168 3.651329 7.122031 6.088709 2.592644 1.364802 0.000000 9.507790 8.872570 11.178469 9.339943 9.589943 6.344542 7.052307 4.880716 8.486299 7.308438 3.966174 2.509689 1.521387 0.000000 8.666731 7.411270 10.252208 8.934970 8.499790 5.338350 6.197804 4.259957 7.394927 6.442404 3.172202 2.557645 1.519173 2.555913 0.000000 4.691977 2.848597 5.778352 5.482679 4.998976 1.110058 2.176447 2.173002 2.777389 2.171631 2.795376 4.199256 5.042839 6.485960 5.049598 0.000000 2.948758 3.404011 4.253413 2.898496 4.006810 2.191148 1.107316 2.797032 2.151126 2.820917 3.551175 4.713637 6.020982 7.176550 6.706840 3.090758 0.000000 2.952159 2.754381 4.603922 3.372631 3.220027 2.198941 1.107345 2.761011 2.155423 3.526633 2.773108 4.153875 5.315618 6.635451 5.735293 2.519160 1.785503 0.000000 5.421860 5.102511 6.763008 5.278968 6.176125 2.187767 2.770872 1.110099 4.199556 2.830379 2.191556 2.786061 4.030336 5.021644 4.942085 3.090866 2.552144 3.063620 0.000000 6.376099 5.241785 7.605341 6.604376 6.925913 2.169714 3.502489 1.107889 4.714335 2.679176 2.171486 2.746891 3.547053 4.695566 4.030292 2.541306 3.764354 3.799333 1.774736 0.000000 2.583358 2.039231 2.813558 3.571411 3.684549 2.971657 2.249683 4.400141 1.097423 2.879787 5.293742 6.694039 7.846557 9.175762 8.154407 3.302688 2.555210 3.126895 4.574125 5.066794 0.000000 4.980800 4.383295 5.614311 5.184947 6.130120 2.201878 2.808362 2.855071 3.374331 1.107108 4.346879 5.315544 6.429672 7.515324 7.007141 3.101156 2.604459 3.820208 2.689589 3.077591 3.060572 0.000000 6.041140 4.608386 6.713508 6.540039 6.876597 2.191636 3.531514 2.739721 4.074163 1.104729 4.163891 5.093640 5.922006 7.079206 6.185464 2.545602 3.808262 4.365825 3.127692 2.401721 3.917458 1.785141 0.000000 4.758701 3.310852 5.123357 5.502085 5.681055 2.218522 2.888281 3.524709 2.773290 1.105005 4.809032 6.046942 7.027757 8.310136 7.247332 2.506525 3.261601 3.893172 3.868019 3.688045 2.334699 1.791129 1.778532 0.000000 5.002014 4.653599 6.722597 5.044562 5.075465 2.892655 2.839162 2.190701 4.202337 4.343972 1.110000 2.143774 3.283514 4.542991 3.921302 3.152000 3.159139 2.147035 2.533842 3.091039 5.072981 4.623298 4.788181 5.093081 0.000000 5.957390 4.720182 7.496878 6.370285 5.896267 2.823457 3.496732 2.181813 4.642021 4.198697 1.106438 2.175964 2.762067 4.272527 2.761307 2.541710 4.156400 3.050671 3.098725 2.537642 5.448638 4.821886 4.311823 4.896171 1.776303 0.000000 7.136277 6.927767 8.779286 6.812537 7.470624 4.338971 4.761818 2.869095 6.269329 5.334380 2.212127 1.102008 2.111573 2.668465 3.529448 4.820378 4.671378 4.436149 2.661087 3.157570 6.910362 5.338596 5.410122 6.356866 2.536274 3.124152 0.000000 2.782234 1.000186 3.775420 4.185247 2.313697 3.537062 2.746729 4.731694 1.987186 4.449476 4.791734 6.283230 7.201659 8.661425 7.148026 3.150868 3.683729 2.581860 5.318390 5.500823 2.875606 5.068014 5.267570 4.162423 4.371519 4.507238 6.806540 0.000000 2.378414 4.291411 1.000812 3.046055 3.120275 6.397445 5.047311 7.583777 3.921042 6.610209 8.049736 9.383765 10.605262 11.865804 10.997945 6.688061 5.005456 5.302155 7.550095 8.485951 3.803075 6.529621 7.686997 6.117264 7.376594 8.261404 9.444014 4.474757 0.000000 10.274164 9.452511 11.875725 10.164277 10.411698 6.788626 7.680801 5.330093 9.089082 7.592495 4.624597 3.248143 2.180478 1.108393 2.829269 6.890430 7.825482 7.372756 5.509680 4.917953 9.706588 7.824158 7.205659 8.597442 5.360862 4.840646 3.449615 9.315267 12.612245 0.000000 9.412652 9.066772 11.083635 9.064123 9.624120 6.439130 7.030664 4.914844 8.520860 7.336974 4.147811 2.634582 2.187713 1.103807 3.514927 6.760330 6.983658 6.656270 4.807557 4.824337 9.166478 7.380863 7.176338 8.385798 4.599178 4.706201 2.316804 8.890595 11.738359 1.791005 0.000000 10.033811 9.440424 11.767463 9.865819 9.963637 7.136788 7.732147 5.735260 9.137544 8.213352 4.621758 3.243722 2.179825 1.108430 2.828564 7.199773 7.900908 7.187316 5.920010 5.641737 9.904601 8.459595 8.034180 9.180251 5.049559 4.811948 3.445811 9.125316 12.408217 1.776643 1.790004 0.000000 9.187703 8.009008 10.836379 9.446057 8.854473 6.209937 6.912574 5.184020 8.075506 7.412394 3.917668 3.268977 2.171723 2.831279 1.108269 5.872874 7.441987 6.311945 5.837033 5.072497 8.912579 7.982843 7.221208 8.181596 4.455424 3.466000 4.159781 7.625425 11.527078 3.202003 3.839505 2.652814 0.000000 7.937255 6.471378 9.459257 8.371823 7.712198 4.643605 5.513355 3.822823 6.583222 5.797985 2.776072 2.739293 2.202544 3.525256 1.102015 4.188945 6.162272 5.062309 4.684683 3.663251 7.356084 6.483284 5.593573 6.497394 3.526654 2.034714 3.829735 6.207201 10.223185 3.839819 4.372266 3.852803 1.785605 0.000000 9.494420 8.072399 11.001221 9.797843 9.400214 5.850855 6.899043 4.769452 8.067927 6.761254 3.955484 3.290798 2.171067 2.803601 1.108148 5.536538 7.402576 6.564575 5.452732 4.288268 8.739671 7.346357 6.327407 7.567785 4.838680 3.545632 4.174663 7.899638 11.793176 2.623179 3.820164 3.157923 1.775745 1.787158 0.000000 C10H20O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:14,15,10,11,12,8,7,13,6,9,2,3,4,5,1/E:(1,2)(13,14)/CRV:5.3,8.3,13.1,14.1/rA:35SOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s1s2s7;s6;s8;s11;s12;s13;s13;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s2;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9457071 0.1678208 0.1600922 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= 9045 NPrTT= 44330 LenC2= 7755 LenP2D= 24292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.90D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1090.14444262334 -1090.33428912139 -0.189846498050 -1087.12384789963 3.210441221758 -1090.51159600632 -3.387748106693 -1090.66041819138 -0.148822185063 -1090.61895827364 0.041459917743 -1090.86245542176 -0.243497148122 -1090.87906445401 -0.016609032246 -1090.88299274768 -0.003928293669 -1090.88469197299 -0.001699225311 -1090.88556038166 -0.000868408675 -1090.88567113091 -0.000110749244 -1090.88569674012 -0.000025609214 -1090.88570185762 -0.000005117500 -1090.88570306871 -0.000001211089 -1090.88570214984 0.000000918866 -1090.88570320750 -0.000001057657 -1090.88570340043 -0.000000192931 -1090.88570346595 -0.000000065516 -1090.88570347959 -0.000000013647 -1090.88570348190 -0.000000002306 -1090.88570348211 -0.000000000216 -1090.88570348209 0.000000000022 -1090.88570348212 -0.000000000031 -1090.88570348 24 1.086412424975e+03 -4.844267420396e+03 1.526574835566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025026. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.58D-15 1.00D-09 XBig12= 3.32D+02 8.55D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.58D-15 1.00D-09 XBig12= 3.35D+02 5.79D+00. 105 vectors produced by pass 2 Test12= 8.58D-15 1.00D-09 XBig12= 8.71D-01 1.86D-01. 105 vectors produced by pass 3 Test12= 8.58D-15 1.00D-09 XBig12= 3.39D-04 2.74D-03. 54 vectors produced by pass 4 Test12= 8.58D-15 1.00D-09 XBig12= 3.11D-08 1.76D-05. 6 vectors produced by pass 5 Test12= 8.58D-15 1.00D-09 XBig12= 1.30D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 8.58D-15 1.00D-09 XBig12= 4.67D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 483 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.466 3.358 133.825 10.984 3.629 134.331 322.923 -1.406 268.579 33.859 19.786 313.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1891.400S 2017-07-29T22:26:22.000+02:00 -88.29193 -18.82815 -18.79966 -18.78281 -18.77973 -10.03180 -9.93394 -9.93006 -9.91123 -9.90621 -9.90409 -9.90038 -9.89425 -9.89225 -9.88931 -7.88365 -5.90366 -5.90307 -5.89914 -1.01463 -0.98507 -0.91350 -0.88979 -0.76956 -0.73892 -0.70933 -0.67766 -0.63680 -0.62536 -0.61757 -0.60064 -0.56021 -0.53124 -0.48807 -0.48151 -0.46566 -0.45730 -0.45246 -0.42224 -0.41415 -0.40679 -0.39779 -0.39166 -0.38351 -0.37812 -0.37108 -0.36518 -0.34432 -0.34141 -0.34046 -0.33068 -0.32789 -0.32132 -0.30839 -0.30382 -0.29920 -0.29613 -0.28473 -0.28056 -0.27206 -0.25666 -0.24533 -0.24122 -0.20385 -0.12782 -0.07557 -0.02995 -0.01064 0.00027 0.04030 0.05002 0.06959 0.07440 0.08494 0.09188 0.09754 0.10242 0.10958 0.12126 0.12228 0.12344 0.13221 0.13649 0.14323 0.15041 0.15134 0.17262 0.17489 0.18009 0.18496 0.19305 0.19950 0.20235 0.21241 0.21788 0.22578 0.23319 0.23740 0.24054 0.24885 0.26951 0.28163 0.29438 0.30929 0.31710 0.31865 0.33004 0.33579 0.34764 0.35630 0.36488 0.37224 0.37957 0.38617 0.40023 0.40223 0.41259 0.43458 0.45766 0.46290 0.47246 0.47600 0.48575 0.50013 0.50025 0.51379 0.53064 0.54264 0.57090 0.58317 0.60467 0.61150 0.61841 0.63477 0.65557 0.68501 0.69730 0.71154 0.74161 0.75315 0.77882 0.80938 0.81384 0.81649 0.84335 0.86030 0.86659 0.87602 0.90132 0.93152 0.94527 0.95180 0.96516 0.99102 0.99704 1.01761 1.02427 1.03184 1.05312 1.05725 1.06974 1.09936 1.10467 1.11165 1.13190 1.15181 1.19656 1.21099 1.22985 1.25217 1.27230 1.31405 1.32432 1.34333 1.35846 1.40057 1.45186 1.56759 1.62019 5.05959 5.07607 5.09017 7.21770 22.39648 22.43669 22.53494 22.59422 22.61107 22.62766 22.64523 22.65813 22.67255 22.74467 41.35844 41.39311 41.43726 41.44316 191.43038 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.983937 -0.342665 -0.573503 -0.522279 -0.554674 0.009854 -0.414406 -0.405600 -0.317447 -0.747107 -0.462541 -0.310623 0.370585 -0.782273 -0.792015 0.217554 0.250996 0.247854 0.202124 0.218929 0.324862 0.215292 0.226701 0.229437 0.208790 0.200416 0.218654 0.390186 0.378063 0.216005 0.228999 0.217471 0.223518 0.224716 0.220187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O C C C C C C C C C C 0.983937 0.047521 -0.195440 -0.522279 -0.554674 0.227408 0.084445 0.015454 0.007416 -0.075676 -0.053335 -0.091969 0.370585 -0.119799 -0.123594 0.00000 1.39378157e+00 1.02120031e+00 9.36926531e-02 2.08465674e+02 3.35755668e+00 1.33824723e+02 1.09844839e+01 3.62859713e+00 1.34331012e+02 -1.9621 -0.0027 -0.0025 -0.0015 2.5202 5.9948 18.1842 21.4914 30.6411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4396 19.8939 30.0598 36.8776 57.5538 69.3885 84.3637 103.8135 106.1585 118.2436 124.4689 149.1202 158.0614 181.4244 201.6488 232.7826 246.4932 284.8884 294.9569 296.9589 307.9772 360.3635 393.3521 402.5647 421.8820 432.3244 438.1529 469.7698 488.5595 534.1317 544.3990 582.3857 736.1359 797.2162 818.1640 830.2212 853.0275 866.2101 928.9845 940.3368 948.0686 951.5621 974.7980 994.4332 1012.2842 1021.1913 1030.2621 1074.5951 1082.5952 1087.1500 1111.4849 1119.9144 1136.1993 1151.6693 1162.7292 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