Gaussian 09 GINC-KIMIK2032 CBGUSER 000244681 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.1970999999998 0 1 AuxInfo=1/0/N:16,11,19,17,18,13,14,9,12,8,10,15,7,6,4,5,3,2,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1,15.1,16.1/rA:36SOOO1O1O1NCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2;s7s8;s1;;s3s11;s10;s10;s3s6s7;s11;s13;s14;s17s18;s8;s8;s9;s9;s11;s11;s7;s12;s12;s13;s14;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23423.inp" -scrdir="/scratch/" chk=000244681.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 000244681 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 3 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 13 13 14 14 16 16 16 17 17 18 18 19 2 4 5 10 8 12 15 15 9 15 26 9 20 21 22 23 13 14 12 16 24 25 27 28 17 29 18 30 31 32 33 19 34 19 35 36 1.6983 1.4397 1.4474 1.7102 1.431 1.4659 1.3798 1.2177 1.4792 1.4005 1.0217 1.539 1.1097 1.105 1.1144 1.1216 1.3992 1.4026 1.5253 1.523 1.108 1.1166 1.104 1.1035 1.3991 1.1038 1.3952 1.0966 1.0959 1.0972 1.0964 1.3974 1.09 1.4015 1.089 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 12 9 9 15 2 2 2 9 9 20 7 7 7 8 8 22 1 1 13 12 12 12 16 16 24 3 3 3 11 11 27 10 10 17 10 10 18 3 3 6 11 11 11 31 31 32 13 13 19 14 14 19 17 17 18 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 4 5 10 5 10 10 8 15 15 26 26 9 20 21 20 21 21 8 22 23 22 23 23 13 14 14 16 24 25 24 25 25 11 27 28 27 28 28 17 29 29 18 30 30 6 7 7 31 32 33 32 33 33 19 34 34 19 35 35 18 36 36 105.7674 105.1706 100.0855 119.0004 111.435 113.0392 119.096 116.334 118.5605 116.2798 117.1112 108.2736 103.3748 111.5751 111.0825 113.0276 109.0947 114.0993 107.2746 109.5302 110.2896 108.9132 106.4535 120.3434 119.4633 120.1926 111.2075 110.0171 109.5382 110.7454 110.8423 104.2725 107.6402 109.473 101.2666 113.2588 113.6452 110.7676 119.7818 120.7112 119.5069 119.948 120.0753 119.9764 124.1497 108.2192 127.2516 111.9186 110.7289 111.7625 107.272 107.749 107.1715 119.9985 119.6456 120.3554 119.8387 120.0845 120.0767 120.2397 119.9777 119.7826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 2 2 4 4 5 5 1 1 1 15 15 15 12 12 15 15 15 26 26 26 9 9 26 26 2 2 2 20 20 20 21 21 21 1 1 14 14 1 1 13 13 16 16 16 24 24 24 25 25 25 12 12 12 24 24 24 25 25 25 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 2 2 2 10 10 10 10 10 10 8 8 8 12 12 12 15 15 9 9 9 9 9 9 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 8 8 13 14 13 14 13 14 9 20 21 11 27 28 6 7 8 22 23 8 22 23 3 6 3 6 7 22 23 7 22 23 7 22 23 17 29 17 29 18 30 18 30 3 27 28 3 27 28 3 27 28 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 92.4745 -34.2895 -151.6819 76.0109 -103.7142 -172.4993 7.7756 -35.3649 144.9101 107.3826 -134.72 -17.6162 -88.6746 34.8262 151.8217 -14.3169 172.3134 93.7767 -143.7488 -28.5961 -54.1586 68.3159 -176.5314 -165.3889 21.5058 -17.7169 169.1778 -104.9941 134.1957 17.7159 142.152 21.3418 -95.1379 19.14 -101.6702 141.85 -179.9515 -0.0177 -0.2284 179.7054 -179.9975 -0.1893 0.277 -179.9147 175.0762 53.916 -73.6373 -61.8488 176.991 49.4376 52.2114 -68.9488 163.4978 59.8823 179.5171 -61.0784 -62.7739 56.8609 176.2654 -178.006 -58.3712 61.0332 0.1089 179.8673 -179.8257 -0.0674 -0.2049 179.9106 179.9867 0.1021 -0.0379 179.9078 -179.7945 0.1512 0.0861 -179.8598 179.9707 0.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10460 LenP2D= 32767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.98D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00354 0.00461 0.00553 0.00725 0.00861 0.01014 0.01715 0.01880 0.01924 0.02074 0.02088 0.02100 0.02105 0.02109 0.02113 0.02120 0.02130 0.03303 0.03729 0.03923 0.04917 0.05079 0.05294 0.05511 0.05603 0.05635 0.05773 0.05830 0.07362 0.08226 0.09645 0.10036 0.10766 0.11546 0.11958 0.12126 0.12869 0.13121 0.13909 0.14832 0.15281 0.15895 0.15970 0.15994 0.15999 0.16000 0.16007 0.16015 0.16130 0.16353 0.18415 0.20473 0.21764 0.22005 0.22071 0.22289 0.23362 0.23976 0.24073 0.24747 0.24966 0.25307 0.26395 0.26559 0.29372 0.29975 0.30699 0.31593 0.31905 0.32199 0.32565 0.32823 0.33113 0.33172 0.33267 0.33307 0.33569 0.33982 0.34059 0.34069 0.34134 0.34683 0.34817 0.34926 0.35088 0.37934 0.39394 0.41066 0.41583 0.41951 0.44148 0.45499 0.45639 0.45795 0.46632 0.48068 0.55393 0.60664 0.78353 0.96786 0.99126 RFO step: Lambda=-5.20935173D-07. 1 2 3 0.00139286 0.00000293 0.00000000 0.00000072 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.54710 3.06029 3.06795 3.55416 2.79346 2.81285 2.64907 2.38510 2.76406 2.59957 1.92911 2.92079 2.09133 2.09361 2.09390 2.08528 2.65385 2.65293 2.90108 2.91923 2.09028 2.08890 2.08888 2.08504 2.67443 2.07532 2.67196 2.06853 2.09133 2.08699 2.09072 2.67504 2.06884 2.67399 2.06872 2.07008 1.92655 1.88114 1.66491 2.06330 1.91559 1.97023 2.02409 2.02641 2.15315 2.09334 2.02833 1.93583 1.82979 1.94082 1.92533 1.93495 1.89403 2.00738 1.89723 1.88894 1.89055 1.89264 1.88368 2.06697 2.03286 2.18331 1.93894 1.90447 1.90475 1.92344 1.92989 1.86050 1.92832 1.89661 1.81973 1.94400 1.95187 1.91879 2.03301 2.12725 2.12279 2.04379 2.10750 2.13190 2.17743 1.90244 2.20287 1.94646 1.93167 1.94222 1.87934 1.88181 1.87956 2.10489 2.07896 2.09931 2.09543 2.08673 2.10102 2.10587 2.08941 2.08790 1.50645 -0.77046 -2.79741 1.10442 -2.04813 3.09287 -0.05968 -0.84840 2.28223 1.89897 -2.30624 -0.26283 -1.60729 0.53043 2.57616 -0.19454 2.97750 1.69162 -2.46903 -0.42740 -1.30597 0.81657 2.85820 -3.13564 0.03696 -0.13311 3.03949 -1.51066 2.64637 0.60635 2.75300 0.62684 -1.41318 0.65449 -1.47167 2.77149 3.11796 -0.04074 -0.01165 3.11284 -3.11637 0.02493 0.01345 -3.12844 -3.13747 1.03598 -1.11885 -1.01337 -3.12310 1.00525 1.01334 -1.09639 3.03196 1.04133 3.13313 -1.06077 -1.07166 1.02014 3.10943 -3.12416 -1.03235 1.05693 0.00270 3.13559 -3.12183 0.01106 -0.00622 3.13832 3.13568 -0.00297 0.00359 3.14074 -3.12919 0.00795 -0.00176 -3.13891 3.13686 -0.00029 -0.00023 0.00005 0.00013 -0.00006 0.00012 0.00005 0.00003 0.00003 0.00000 0.00006 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00005 0.00006 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 0.00003 0.00001 0.00005 0.00001 0.00001 0.00007 0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00009 0.00007 0.00003 -0.00003 0.00000 -0.00011 0.00006 0.00002 -0.00003 0.00006 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00007 0.00008 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00010 0.00004 0.00009 -0.00001 0.00000 0.00000 -0.00005 0.00010 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00002 -0.00012 0.00003 -0.00008 0.00006 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 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 -0.00032 0.00006 0.00011 -0.00002 0.00026 0.00016 -0.00009 -0.00010 -0.00002 -0.00005 -0.00003 -0.00010 -0.00003 -0.00005 -0.00003 -0.00016 0.00003 0.00005 0.00002 0.00012 -0.00004 -0.00004 -0.00002 -0.00002 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-0.00100 -0.00104 -0.00070 -0.00088 -0.00092 -0.00058 -0.00105 -0.00109 -0.00075 -0.00010 -0.00010 -0.00005 -0.00022 -0.00021 -0.00017 -0.00015 -0.00014 -0.00010 0.00010 0.00016 -0.00007 -0.00001 0.00009 0.00007 0.00010 0.00007 -0.00009 0.00000 -0.00015 -0.00006 -0.00002 -0.00010 0.00001 -0.00007 -0.00080 0.00003 0.00010 -0.00017 0.00026 -0.00013 -0.00005 -0.00001 -0.00007 0.00006 0.00004 -0.00006 -0.00008 0.00000 0.00001 0.00006 0.00002 0.00003 -0.00006 -0.00005 0.00006 0.00004 0.00004 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00056 -0.00035 -0.00010 -0.00017 -0.00019 0.00028 0.00024 -0.00010 0.00013 -0.00018 0.00016 -0.00047 0.00020 -0.00010 0.00014 0.00001 0.00025 -0.00032 -0.00007 0.00010 0.00021 -0.00001 0.00012 0.00011 -0.00002 -0.00009 -0.00011 0.00000 0.00002 0.00005 0.00001 0.00004 0.00000 -0.00005 0.00002 0.00000 0.00004 -0.00001 0.00005 0.00000 -0.00005 0.00005 -0.00008 0.00003 0.00010 -0.00006 -0.00005 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-0.00095 -0.00093 -0.00060 -0.00084 -0.00082 -0.00050 -0.00095 -0.00094 -0.00061 -0.00050 -0.00052 -0.00051 -0.00057 -0.00059 -0.00058 -0.00058 -0.00060 -0.00059 -0.00007 0.00001 -0.00019 -0.00010 0.00010 0.00009 -0.00002 -0.00002 -0.00004 -0.00001 -0.00012 -0.00009 0.00002 -0.00001 0.00003 0.00000 3.54599 3.06037 3.06816 3.55396 2.79398 2.81289 2.64892 2.38499 2.76398 2.59958 1.92913 2.92063 2.09122 2.09356 2.09388 2.08518 2.65390 2.65301 2.90104 2.91930 2.09030 2.08890 2.08889 2.08502 2.67452 2.07530 2.67201 2.06851 2.09138 2.08703 2.09075 2.67508 2.06886 2.67406 2.06874 2.07011 1.92735 1.88063 1.66487 2.06320 1.91526 1.97046 2.02434 2.02640 2.15317 2.09311 2.02850 1.93501 1.83016 1.94082 1.92544 1.93500 1.89435 2.00682 1.89734 1.88902 1.89100 1.89253 1.88374 2.06700 2.03282 2.18331 1.93897 1.90448 1.90464 1.92351 1.92994 1.86045 1.92853 1.89666 1.81994 1.94366 1.95180 1.91877 2.03301 2.12733 2.12272 2.04379 2.10750 2.13190 2.17754 1.90247 2.20270 1.94647 1.93172 1.94223 1.87929 1.88181 1.87953 2.10488 2.07896 2.09931 2.09542 2.08673 2.10103 2.10589 2.08938 2.08791 1.50606 -0.77093 -2.79798 1.10329 -2.04948 3.09252 -0.06025 -0.84900 2.28141 1.90216 -2.30312 -0.25911 -1.60544 0.53203 2.57787 -0.19535 2.97772 1.69072 -2.46964 -0.42784 -1.30652 0.81630 2.85810 -3.13589 0.03775 -0.13372 3.03992 -1.51145 2.64547 0.60520 2.75217 0.62591 -1.41436 0.65315 -1.47311 2.76980 3.11792 -0.04067 -0.01144 3.11315 -3.11635 0.02506 0.01323 -3.12855 -3.13842 1.03505 -1.11946 -1.01421 -3.12392 1.00475 1.01239 -1.09732 3.03135 1.04083 3.13261 -1.06128 -1.07223 1.01955 3.10884 -3.12474 -1.03296 1.05634 0.00263 3.13560 -3.12201 0.01095 -0.00612 3.13842 3.13566 -0.00299 0.00356 3.14073 -3.12931 0.00786 -0.00174 -3.13892 3.13688 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000039 0.005681 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.579742e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 3 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 13 13 14 14 16 16 16 17 17 18 18 19 2 4 5 10 8 12 15 15 9 15 26 9 20 21 22 23 13 14 12 16 24 25 27 28 17 29 18 30 31 32 33 19 34 19 35 36 1.877 1.6194 1.6235 1.8808 1.4782 1.4885 1.4018 1.2621 1.4627 1.3756 1.0208 1.5456 1.1067 1.1079 1.108 1.1035 1.4044 1.4039 1.5352 1.5448 1.1061 1.1054 1.1054 1.1034 1.4152 1.0982 1.4139 1.0946 1.1067 1.1044 1.1064 1.4156 1.0948 1.415 1.0947 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 4 4 5 1 12 9 9 15 2 2 2 9 9 20 7 7 7 8 8 22 1 1 13 12 12 12 16 16 24 3 3 3 11 11 27 10 10 17 10 10 18 3 3 6 11 11 11 31 31 32 13 13 19 14 14 19 17 17 18 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 4 5 10 5 10 10 8 15 15 26 26 9 20 21 20 21 21 8 22 23 22 23 23 13 14 14 16 24 25 24 25 25 11 27 28 27 28 28 17 29 29 18 30 30 6 7 7 31 32 33 32 33 33 19 34 34 19 35 35 18 36 36 110.3829 107.7815 95.3924 118.2184 109.7554 112.8859 115.9717 116.1049 123.3663 119.9393 116.215 110.915 104.8395 111.2005 110.3131 110.8645 108.5198 115.0142 108.7033 108.2282 108.3206 108.4406 107.9267 118.4284 116.4741 125.0942 111.0933 109.1181 109.1341 110.205 110.5747 106.5986 110.4848 108.6677 104.2627 111.3832 111.8338 109.9384 116.4832 121.8827 121.6266 117.1007 120.7508 122.1486 124.7578 109.0018 126.2149 111.5237 110.6765 111.281 107.6784 107.8199 107.6909 120.6012 119.1155 120.2815 120.0593 119.5607 120.3798 120.6576 119.7143 119.6276 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 10 2 2 4 4 5 5 1 1 1 15 15 15 12 12 15 15 15 26 26 26 9 9 26 26 2 2 2 20 20 20 21 21 21 1 1 14 14 1 1 13 13 16 16 16 24 24 24 25 25 25 12 12 12 24 24 24 25 25 25 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 2 2 2 10 10 10 10 10 10 8 8 8 12 12 12 15 15 9 9 9 9 9 9 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 8 8 13 14 13 14 13 14 9 20 21 11 27 28 6 7 8 22 23 8 22 23 3 6 3 6 7 22 23 7 22 23 7 22 23 17 29 17 29 18 30 18 30 3 27 28 3 27 28 3 27 28 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 86.3135 -44.1441 -160.2796 63.2784 -117.3493 177.2084 -3.4194 -48.61 130.7622 108.8028 -132.138 -15.0592 -92.091 30.3917 147.6032 -11.1466 170.5979 96.9224 -141.4648 -24.4885 -74.8265 46.7862 163.7626 -179.6588 2.1177 -7.6267 174.1498 -86.5544 151.6256 34.7411 157.7351 35.915 -80.9695 37.4995 -84.3205 158.795 178.6459 -2.3345 -0.6673 178.3523 -178.5547 1.4283 0.7705 -179.2464 -179.7637 59.3575 -64.1055 -58.0617 -178.9405 57.5965 58.0603 -62.8185 173.7185 59.6636 179.5151 -60.7776 -61.4018 58.4498 178.157 -179.0009 -59.1494 60.5579 0.1548 179.6559 -178.8676 0.6335 -0.3562 179.8127 179.661 -0.1701 0.2059 179.9509 -179.2893 0.4557 -0.1011 -179.8464 179.7286 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1970999999998 AuxInfo=1/0/N:16,11,19,17,18,13,14,9,12,8,10,15,7,6,4,5,3,2,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1,15.1,16.1/rA:36SOOO1O1O1NCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2;s7s8;s1;;s3s11;s10;s10;s3s6s7;s11;s13;s14;s17s18;s8;s8;s9;s9;s11;s11;s7;s12;s12;s13;s14;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.698260 0.000000 4.721012 4.820521 0.000000 1.439709 2.507114 5.910766 0.000000 1.447447 2.503148 3.483921 2.487667 0.000000 3.861038 3.708508 2.296276 5.281245 3.203886 0.000000 4.031641 3.366879 2.252486 5.155922 3.304747 2.347096 0.000000 2.700970 1.430977 4.374371 3.375029 2.884029 3.783814 2.532925 0.000000 3.624617 2.407793 3.626012 4.647771 3.456642 2.894308 1.479175 1.539046 0.000000 1.710219 2.612692 5.392040 2.607149 2.637715 3.929984 4.926377 3.919312 4.468267 0.000000 4.602363 5.489590 2.414649 5.609662 3.264923 3.439369 4.240594 5.528258 5.305676 5.033981 0.000000 5.186942 5.648693 1.465909 6.387256 3.907429 2.745847 3.612572 5.495340 4.855513 5.552560 1.525285 0.000000 2.701895 3.262797 4.911126 3.889104 3.083911 3.118055 4.713759 4.382651 4.448305 1.399175 4.638428 4.898162 0.000000 2.692900 3.539985 6.783577 2.933780 3.837697 5.293153 6.265776 4.941884 5.663536 1.402565 6.245717 6.880698 2.428731 0.000000 3.926330 3.720686 1.379790 5.232099 2.997916 1.217679 1.400535 3.380425 2.475945 4.481263 3.164101 2.418102 3.975545 5.880875 0.000000 5.545745 6.632427 3.777899 6.484817 4.370913 4.457959 5.670600 6.873298 6.670805 5.630749 1.522988 2.515284 5.114063 6.670582 4.472287 0.000000 3.998446 4.491441 6.007558 5.024791 4.451317 4.069271 5.930017 5.668026 5.633169 2.420696 5.596148 5.799546 1.399085 2.799467 5.101187 5.773844 0.000000 3.990480 4.695003 7.612215 4.326196 5.000639 5.901776 7.222735 6.108527 6.632631 2.422284 6.983790 7.546327 2.802721 1.395178 6.690933 7.186585 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74092 1.22754 0.97506 1.00600 1.16947 0.33786 1.80073 1.79935 1.79911 0.20715 0.20846 0.20833 0.76134 0.74235 0.73574 0.25225 0.49403 0.41011 1.13241 0.85928 0.94139 0.93366 1.21225 1.04017 1.17247 0.42930 0.28613 0.43490 1.13231 0.85939 0.94556 0.87798 1.11880 1.09836 1.23206 0.29839 0.30227 0.41298 1.13253 0.85902 0.96038 1.00987 1.13715 1.19567 1.08180 0.37241 0.43651 0.33431 1.13249 0.85908 0.94939 1.04270 0.96709 1.22431 1.22928 0.24048 0.46581 0.45092 1.13238 0.85931 0.96282 0.84184 1.17540 1.16197 1.09591 0.38200 0.31075 0.36414 1.15919 0.83115 0.82704 0.71583 1.01458 0.95903 1.12753 0.23067 0.13367 0.36496 1.17441 0.81419 0.75243 0.59454 0.86209 0.79053 0.94473 0.11670 0.08389 0.12663 1.17433 0.81425 0.73299 0.63894 0.78740 0.95003 0.89438 0.06486 0.22574 0.11068 1.17418 0.81390 0.75130 0.51651 0.93878 0.85755 0.89644 -0.03261 0.03231 0.09439 1.17425 0.81426 0.72594 0.60458 0.93205 0.87512 0.87125 0.19890 0.06225 0.10817 1.17444 0.81412 0.75198 0.60895 0.93877 0.70329 0.94073 0.17518 0.06478 0.11359 1.17438 0.81392 0.75912 0.55603 0.95627 0.84821 0.81076 0.20356 0.06129 0.05321 1.17438 0.81403 0.75589 0.54803 0.89335 0.86569 0.85816 0.06833 0.10414 0.19574 1.17447 0.81429 0.80395 0.11595 0.80934 0.87684 0.80446 0.09356 0.05323 0.12661 1.17421 0.81438 0.72468 0.67701 0.92216 0.87713 0.92456 0.22050 0.13298 0.23404 1.17438 0.81412 0.75806 0.51391 0.90730 0.86090 0.85414 0.03974 0.10822 0.19303 1.17438 0.81414 0.75726 0.51063 0.92630 0.85769 0.83964 0.15809 0.07524 0.08784 1.17443 0.81412 0.76166 0.52281 0.90335 0.86829 0.83539 0.01837 0.17648 0.13971 0.51099 0.25329 0.51011 0.25566 0.51060 0.26436 0.49673 0.23144 0.51213 0.27961 0.50402 0.22220 0.49336 0.19491 0.51071 0.26765 0.51666 0.26597 0.49527 0.16983 0.50794 0.20963 0.51521 0.27516 0.51353 0.26008 0.51443 0.27099 0.51589 0.23442 0.51664 0.23764 0.51685 0.24132 -0.5992 -1.0188 -1.6953 2.0667 -113.2966 -100.3993 -128.0583 8.9311 6.8668 0.5860 0.6215 13.5187 -14.1402 8.9311 6.8668 0.5860 -120.9478 59.8025 -29.2690 -38.7087 -42.6548 3.0745 -29.4792 -7.6008 -29.5662 1.8625 -3759.7620 -2197.9154 -1068.1171 -161.0784 -41.1368 -98.5328 94.4970 -23.5736 24.3794 -995.6686 -884.5218 -542.0022 28.6759 27.4896 -50.6653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1970999999998 AuxInfo=1/0/N:16,11,19,17,18,13,14,9,12,8,10,15,7,6,4,5,3,2,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1,15.1,16.1/rA:36SOOO1O1O1NCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2;s7s8;s1;;s3s11;s10;s10;s3s6s7;s11;s13;s14;s17s18;s8;s8;s9;s9;s11;s11;s7;s12;s12;s13;s14;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.877047 0.000000 4.827949 4.850026 0.000000 1.619434 2.874599 6.242102 0.000000 1.623491 2.832010 3.567136 2.782908 0.000000 3.949027 3.537267 2.361249 5.553543 3.441849 0.000000 3.974111 3.269469 2.261249 5.267595 3.270326 2.353076 0.000000 2.852845 1.478235 4.555419 3.653708 3.213889 3.769608 2.537763 0.000000 3.825775 2.491058 3.665861 4.967471 3.726908 2.933128 1.462679 1.545618 0.000000 1.880779 2.779238 5.498092 2.866860 2.923695 4.018125 4.996324 4.153713 4.825729 0.000000 4.910596 5.746178 2.484314 6.188809 3.521890 3.556798 4.330763 5.956589 5.552568 5.180845 0.000000 5.364733 5.700531 1.488499 6.813646 4.078399 2.801824 3.630741 5.714256 4.931282 5.645621 1.535184 0.000000 2.832733 3.220488 4.971340 4.147046 3.381804 3.165437 4.741336 4.480271 4.705015 1.404359 4.717658 4.941070 0.000000 2.803979 3.798377 6.858665 3.066794 4.014679 5.403431 6.348836 5.215494 6.078864 1.403870 6.304032 6.926495 2.491994 0.000000 4.010203 3.659764 1.401825 5.513101 3.142850 1.262140 1.375635 3.452930 2.499017 4.606258 3.281479 2.452964 4.053950 6.006619 0.000000 6.009255 6.978613 3.855348 7.233241 4.772122 4.630473 5.790444 7.362317 6.966580 5.907111 1.544790 2.539712 5.322805 6.858230 4.624075 0.000000 4.137535 4.488390 6.058349 5.263043 4.727006 4.152859 6.016103 5.798157 5.956571 2.397447 5.556990 5.786625 1.415246 2.845068 5.205886 5.826336 0.000000 4.121532 4.917653 7.665401 4.476111 5.194793 6.016870 7.335848 6.378606 7.080628 2.403877 6.939000 7.533697 2.857545 1.413941 6.820213 7.239895 2.459442 0.000000 4.642718 5.195270 7.318412 5.394464 5.480702 5.496829 7.191271 6.620699 7.025274 2.762380 6.609839 7.035197 2.458953 2.450679 6.480649 6.771692 1.415572 1.415015 0.000000 3.617976 2.061044 5.582973 4.095935 4.228857 4.698712 3.445873 1.106687 2.191187 4.823793 7.062155 6.779101 5.227817 5.720218 4.449754 8.461582 6.457818 6.860038 7.175280 0.000000 2.800539 2.144089 4.494046 3.357315 2.850929 4.238177 2.682952 1.107893 2.199118 4.455492 5.753315 5.683288 4.954682 5.466116 3.666019 7.211077 6.339910 6.744038 7.110822 1.797519 0.000000 4.804351 3.381320 4.305124 5.783763 4.693389 3.856718 2.099192 2.166414 1.108042 5.886544 6.414842 5.675793 5.787925 7.096642 3.307010 7.859517 7.008450 8.111354 8.069856 2.367493 2.683258 0.000000 4.050243 2.548496 3.950234 5.320353 4.156064 2.563065 2.089705 2.164630 1.103484 4.619723 5.741390 5.020838 4.264736 5.871750 2.608283 7.026547 5.365647 6.701015 6.483157 2.650497 3.070660 1.788333 0.000000 5.152670 6.076410 2.709844 6.255043 3.600937 4.274235 4.490264 6.105642 5.783914 5.745641 1.106128 2.166247 5.498621 6.830426 3.706400 2.188658 6.451491 7.605020 7.434704 7.202649 5.709132 6.557002 6.165958 0.000000 3.880065 4.853949 2.709791 5.168572 2.603426 3.155498 4.031214 5.245554 5.057787 4.100229 1.105400 2.165913 3.753715 5.211364 3.045724 2.192828 4.683466 5.903287 5.674800 6.342178 5.077009 6.020999 5.216528 1.773133 0.000000 4.428287 3.937756 2.324089 5.553720 3.496944 3.216799 1.020843 2.998353 2.161475 5.678381 4.417202 3.793339 5.550754 6.993872 2.043323 5.934565 6.863680 8.062230 8.002642 3.851199 2.785174 2.455559 3.005247 4.327818 4.258113 0.000000 5.471146 5.658286 2.119152 7.016299 4.434810 2.382562 3.884984 5.845763 4.995156 5.419900 2.194565 1.105387 4.481549 6.694838 2.540554 2.800958 5.143908 7.134058 6.458554 6.870272 6.013037 5.790143 4.838678 3.097591 2.541748 4.298297 0.000000 6.408087 6.702123 2.059675 7.817745 5.049033 3.729127 4.301309 6.577812 5.678029 6.747260 2.198665 1.103355 6.028299 8.020067 3.263774 2.845069 6.818706 8.609546 8.074470 7.620074 6.496657 6.287366 5.812727 2.513972 3.097138 4.294756 1.808615 0.000000 2.969205 3.040092 3.997803 4.504776 3.121126 2.071392 3.830337 4.035816 3.943245 2.192601 4.093393 4.051884 1.098210 3.481819 3.030143 4.859184 2.199776 3.955497 3.462772 4.881317 4.542960 5.021597 3.480527 4.905079 3.245007 4.679105 3.562727 5.126398 0.000000 2.898957 4.032691 7.409795 2.548354 4.214479 6.147695 6.763610 5.353051 6.433416 2.177266 6.868365 7.583449 3.470610 1.094620 6.592051 7.494607 3.939209 2.201038 3.456425 5.759260 5.459590 7.391573 6.370365 7.250280 5.765047 7.308138 7.475851 8.665225 4.366829 0.000000 6.995514 7.875387 4.185318 8.224730 5.669810 5.290771 6.319060 8.128496 7.597478 6.976460 2.205807 2.808637 6.345776 7.957904 5.170382 1.106686 6.829730 8.331335 7.813971 9.229952 7.949567 8.405722 7.686157 2.560580 3.119889 6.362992 3.160747 2.666612 5.799865 8.590847 0.000000 6.072273 7.293429 4.669786 7.111952 4.881856 5.388325 6.451683 7.766938 7.570313 5.952892 2.193361 3.502182 5.564098 6.729619 5.376796 1.104389 6.023700 7.101745 6.775585 8.859941 7.526172 8.501398 7.685433 2.527881 2.537565 6.554934 3.817664 3.847980 5.293569 7.273053 1.785144 0.000000 6.106292 6.966455 4.189494 7.418422 5.084856 4.433140 6.001915 7.498521 7.058498 5.681563 2.202501 2.813666 4.895644 6.601777 4.719386 1.106359 5.174291 6.793270 6.143548 8.569912 7.503374 7.994656 6.945024 3.114622 2.556610 6.317848 2.621694 3.233418 4.471782 7.362093 1.788345 1.785021 0.000000 5.002229 5.163033 6.093279 6.251048 5.395980 4.123021 6.242634 6.356719 6.264316 3.394958 5.648102 5.685629 2.170082 3.939807 5.293014 5.775465 1.094785 3.450849 2.182960 7.032685 6.964510 7.277466 5.559949 6.643256 4.933114 7.126976 4.877941 6.638669 2.523931 5.033926 6.685224 6.105455 4.973338 0.000000 4.977497 5.815323 8.726362 5.048681 6.107749 7.110708 8.376540 7.275586 8.074867 3.402228 7.900876 8.572709 3.952256 2.173687 7.898097 8.123583 3.451569 1.094722 2.183457 7.679048 7.606856 9.083456 7.711564 8.530938 6.866910 9.080467 8.187214 9.640824 5.050193 2.536611 9.215581 7.890069 7.680116 4.355610 0.000000 5.738106 6.233472 8.186600 6.450746 6.540778 6.325177 8.157043 7.654899 7.994341 3.857818 7.387975 7.790335 3.447312 3.440360 7.379183 7.376418 2.177406 2.175968 1.095439 8.179193 8.183314 9.023497 7.379254 8.265233 6.520832 8.992558 7.128312 8.786469 4.365559 4.363241 8.377082 7.366959 6.642151 2.510617 2.510204 0.000000 0.3886826 0.2596411 0.1988468 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10332 LenP2D= 32108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.06D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1294.31539735063 -1294.28609803345 0.029299317187 -1294.77389465349 -0.487796620046 -1294.83049840587 -0.056603752375 -1294.97260609398 -0.142107688110 -1294.97854752609 -0.005941432108 -1294.98014216863 -0.001594642548 -1294.98044032069 -0.000298152058 -1294.98047777943 -0.000037458738 -1294.98048237769 -0.000004598255 -1294.98048188722 0.000000490463 -1294.98048294834 -0.000001061115 -1294.98048304550 -0.000000097157 -1294.98048310746 -0.000000061963 -1294.98048311403 -0.000000006571 -1294.98048311419 -0.000000000157 -1294.98048311422 -0.000000000035 -1294.98048311423 -0.000000000009 -1294.98048311 18 1.291725832454e+03 -6.501114534585e+03 2.185471364866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35749301e-01 -4.00817167e-01 -6.66995259e-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 36 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033120828 -0.011950511 -0.099395504 -0.028151149 0.012685357 -0.040181359 0.007029094 0.012314070 0.003370566 -0.119084791 0.046545824 0.143971412 0.181104186 -0.021386618 0.037099445 -0.034869686 -0.040005470 -0.030056426 -0.017763333 -0.013421704 -0.000885528 0.002497509 0.018825479 -0.007767782 0.011373162 0.009770387 -0.012919044 -0.026533482 -0.052397875 -0.032505420 -0.009238645 0.002346985 0.003344882 0.006611193 0.004637000 0.002800565 0.021718762 0.006794860 -0.004199386 -0.008907557 0.011750369 0.013474452 0.031269376 0.053986221 0.019332650 -0.001119658 -0.004746054 0.005029279 0.005343301 -0.002440527 -0.004111065 -0.005762572 -0.004309304 -0.000100295 -0.006540997 -0.008926022 -0.004890794 0.004803464 0.000252531 0.000821921 0.002997307 0.001235288 0.000251180 -0.001794862 -0.002600630 0.002950541 0.005961137 0.006083739 0.009335256 0.002725611 -0.000465546 -0.001729920 0.007115660 -0.002858256 -0.002068158 0.004806457 -0.002436572 -0.001039344 -0.000345234 -0.002068660 0.000888104 0.000510772 -0.007745983 0.001449711 -0.003983342 0.000227427 0.000455664 0.001370778 0.000703829 -0.000093176 0.006975234 -0.001585953 0.000235333 -0.002062680 -0.001713885 0.004476731 -0.002359724 -0.003232910 -0.005204080 0.002111383 -0.000855242 -0.001892167 -0.003426236 -0.000602142 0.001260442 -0.001259611 -0.002409503 -0.001508686 0.181104186 0.030637250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1295.06591521888 -1295.06599966820 -0.000084449321 -1295.06595948986 0.000040178337 -1295.06600034796 -0.000040858098 -1295.06626222363 -0.000261875674 -1295.06626022628 0.000001997353 -1295.06626279835 -0.000002572072 -1295.06626274413 0.000000054225 -1295.06626311392 -0.000000369794 -1295.06626311983 -0.000000005909 -1295.06626312179 -0.000000001955 -1295.06626312215 -0.000000000362 -1295.06626312214 0.000000000005 -1295.06626312214 0.000000000008 -1295.06626312 14 1.289778738896e+03 -6.378598964395e+03 2.125981564271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.308581 -18.798374 -18.791071 -18.779604 -18.778910 -18.742832 -14.030675 -10.042981 -9.968093 -9.963083 -9.949033 -9.943544 -9.939480 -9.933539 -9.932834 -9.931350 -9.930721 -9.887085 -9.883532 -7.899362 -5.919045 -5.917905 -5.916461 -1.000678 -0.993602 -0.920294 -0.916641 -0.891768 -0.854548 -0.809375 -0.725626 -0.711812 -0.703749 -0.690064 -0.644836 -0.620330 -0.578983 -0.573372 -0.549549 -0.543237 -0.527431 -0.498804 -0.485547 -0.469512 -0.450023 -0.442733 -0.435237 -0.425789 -0.417374 -0.411617 -0.405576 -0.401866 -0.393477 -0.385886 -0.370634 -0.367421 -0.362443 -0.352292 -0.350248 -0.341413 -0.328890 -0.326162 -0.325549 -0.305613 -0.298321 -0.279829 -0.267480 -0.265464 -0.262143 -0.255506 -0.252423 -0.250261 -0.240622 -0.238702 -0.229791 -0.213707 -0.119344 -0.082135 -0.062089 -0.037923 -0.006612 0.003491 0.015799 0.050608 0.064996 0.074704 0.078164 0.094054 0.102084 0.105331 0.111999 0.117234 0.120912 0.127612 0.128788 0.131473 0.145292 0.145747 0.156224 0.167980 0.177315 0.178912 0.183879 0.191500 0.199036 0.202268 0.205897 0.212494 0.214480 0.229654 0.241080 0.246806 0.253941 0.259268 0.273032 0.274841 0.280179 0.291388 0.298051 0.302225 0.305771 0.313757 0.315306 0.318267 0.330731 0.332613 0.337545 0.343489 0.348317 0.356352 0.360092 0.375541 0.379567 0.388300 0.391927 0.394358 0.397906 0.406284 0.416859 0.427875 0.436579 0.447172 0.451205 0.475112 0.475948 0.494670 0.500001 0.506946 0.559811 0.572328 0.573602 0.582569 0.598765 0.610370 0.633358 0.636965 0.649320 0.663431 0.682275 0.687881 0.709617 0.720680 0.756240 0.763834 0.779162 0.804845 0.806324 0.826206 0.833121 0.848840 0.850278 0.865147 0.876760 0.886394 0.904938 0.915962 0.920666 0.942922 0.949604 0.971100 0.975235 0.990343 0.996991 1.014865 1.038026 1.047764 1.063012 1.070589 1.086070 1.090490 1.093612 1.106523 1.117283 1.125913 1.183807 1.192953 1.215329 1.259007 1.264082 1.316615 1.354611 1.393584 1.422048 1.436395 1.500541 1.524728 1.691315 1.728753 1.736284 5.039276 5.097961 5.158007 7.336002 22.261750 22.364374 22.462641 22.499114 22.507702 22.534921 22.593556 22.597985 22.611067 22.655202 22.660514 22.758981 31.481586 41.396154 41.419717 41.487962 41.524795 41.557268 191.570066 121.098232 29.118434 29.116245 29.118652 29.118327 29.117490 22.045559 15.959639 15.953423 15.959218 15.958411 15.959169 15.954703 15.956069 15.956206 15.954059 15.955775 15.957836 15.957872 18.407532 17.470239 17.475676 17.476767 2.409773 2.576021 2.723158 2.687533 2.874646 2.065986 1.547125 1.859219 1.511472 1.628906 1.633061 2.211074 1.780146 1.643972 1.530697 1.871748 1.558878 1.445315 1.351412 1.551899 1.768659 1.514344 1.813913 1.611391 1.342648 1.272625 1.401603 1.622943 2.014288 1.520573 1.555571 1.375094 1.556922 1.447913 1.097479 1.420624 1.479860 1.443159 1.739455 1.495709 1.292302 1.693331 1.363929 2.003298 2.074055 1.903817 2.030456 1.838852 1.540016 2.305337 2.297892 2.392533 2.151199 3.280159 2.109293 1.410082 2.622784 2.415196 2.803364 2.878840 1.979547 1.721013 1.675055 1.741391 1.369975 1.355921 1.232110 1.336530 1.195857 1.270300 1.288276 1.439442 1.182669 1.470806 1.494969 1.325693 1.402400 1.171304 1.125092 1.452580 1.379545 1.691787 1.187378 1.299078 1.504949 1.107396 1.434933 1.483403 1.306053 1.392858 1.270338 1.585363 1.360155 1.385230 1.962519 1.457110 1.719502 1.696028 1.533333 1.912325 1.645309 1.956273 1.514544 1.598756 1.928140 1.566618 2.364857 1.749858 1.820575 1.681749 1.839493 2.090331 1.695835 2.110984 1.994733 2.307263 1.853380 2.108770 2.134444 2.123628 1.747449 2.232105 2.208525 2.259903 3.192814 2.524526 2.252816 2.411572 2.501616 2.822254 2.642454 2.232999 2.131546 2.479977 2.422974 2.273109 2.590440 2.688467 2.542829 2.670285 2.663128 2.726606 2.639646 2.774803 2.786970 2.741591 2.878260 2.788908 2.759648 2.911267 2.932296 2.852604 2.833275 2.960276 2.870436 2.850873 2.954409 3.050753 2.945985 3.063655 2.909849 2.998157 2.743947 2.677157 2.741168 2.901434 2.675587 2.768530 2.642012 2.780727 2.682519 2.825072 2.826138 2.943380 2.923343 2.789044 3.025037 3.731808 3.137074 3.709869 3.783592 4.337529 3.158648 5.033799 5.023187 5.244221 13.837348 13.881276 13.824392 29.722743 57.407829 57.394838 57.407354 57.409582 57.407303 57.405573 57.382513 57.395742 57.394573 57.393484 57.378413 57.383591 80.073954 105.856697 105.854233 105.847612 105.846951 105.843906 495.343003 1.289778738896D+03 PT6063.500S 2018-01-24T06:02:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.124188 -0.441964 -0.278092 -0.519653 -0.561542 -0.286528 -0.363638 -0.260134 -0.393602 -0.042754 -0.366755 -0.285836 -0.236749 -0.277736 0.327309 -0.701656 -0.223807 -0.201216 -0.214605 0.235723 0.234231 0.225048 0.271834 0.208257 0.273775 0.311724 0.221645 0.217367 0.334901 0.282427 0.209630 0.226390 0.214579 0.249695 0.245723 0.241822 0.00000 -18.74283 -14.03067 -10.04298 -9.96809 -9.96308 -9.94903 -9.94354 -9.93948 -9.93354 -9.93283 -9.93135 -9.93072 -9.88708 -9.88353 -7.89936 -5.91904 -5.91791 -5.91646 -1.00068 -0.99360 -0.92029 -0.91664 -0.89177 -0.85455 -0.80937 -0.72563 -0.71181 -0.70375 -0.69006 -0.64484 -0.62033 -0.57898 -0.57337 -0.54955 -0.54324 -0.52743 -0.49880 -0.48555 -0.46951 -0.45002 -0.44273 -0.43524 -0.42579 -0.41737 -0.41162 -0.40558 -0.40187 -0.39348 -0.38589 -0.37063 -0.36742 -0.36244 -0.35229 -0.35025 -0.34141 -0.32889 -0.32616 -0.32555 -0.30561 -0.29832 -0.27983 -0.26748 -0.26546 -0.26214 -0.25551 -0.25242 -0.25026 -0.24062 -0.23870 -0.22979 -0.21371 -0.11934 -0.08213 -0.06209 -0.03792 -0.00661 0.00349 0.01580 0.05061 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74109 1.22729 0.97860 1.00430 1.16281 0.56091 1.79628 1.79753 1.79564 0.20801 0.20977 0.20954 0.70277 0.69680 0.67605 0.27907 0.54678 0.43926 1.13270 0.85905 0.96759 0.94649 1.23465 1.05181 1.02066 0.45345 0.32065 0.40686 1.13236 0.85936 0.94692 0.89094 1.12259 1.07912 1.22467 0.31871 0.30337 0.42112 1.13288 0.85886 0.98377 1.01198 1.02631 1.17296 1.05842 0.38398 0.47545 0.40036 1.13286 0.85890 0.97913 1.02445 0.86763 1.20778 1.18331 0.29579 0.49986 0.46410 1.13247 0.85926 0.96492 0.86207 1.15675 1.15995 1.08168 0.39121 0.34754 0.36816 1.15909 0.83125 0.82170 0.68952 1.05669 0.97082 1.10462 0.27222 0.12358 0.32834 1.17445 0.81421 0.75145 0.60402 0.86075 0.76507 0.95268 0.09574 0.07485 0.15274 1.17431 0.81429 0.73487 0.61928 0.81234 0.93053 0.90111 0.05560 0.18601 0.14025 1.17447 0.81389 0.75586 0.56979 0.91701 0.78257 0.86809 -0.01173 0.05063 0.08323 1.17428 0.81429 0.72764 0.60131 0.92737 0.86330 0.87662 0.19346 0.06042 0.11651 1.17446 0.81414 0.74999 0.61355 0.93994 0.68132 0.95031 0.17298 0.05236 0.11793 1.17440 0.81396 0.76102 0.56177 0.93154 0.86518 0.81146 0.19438 0.05786 0.06490 1.17439 0.81407 0.75645 0.55297 0.87906 0.87434 0.85943 0.08274 0.08291 0.21057 1.17453 0.81436 0.80288 0.12291 0.79799 0.86644 0.79836 0.10024 0.05902 0.12601 1.17425 0.81440 0.72356 0.68731 0.91488 0.86704 0.92093 0.21418 0.13466 0.23245 1.17443 0.81415 0.75886 0.52592 0.88788 0.86348 0.84886 0.06662 0.08192 0.20134 1.17442 0.81416 0.75790 0.52235 0.90644 0.86228 0.83340 0.16466 0.06876 0.09952 1.17445 0.81416 0.76025 0.52605 0.87905 0.88474 0.83063 0.03708 0.17093 0.13588 0.51096 0.25736 0.50874 0.26498 0.51114 0.27328 0.50470 0.22826 0.51236 0.27732 0.50996 0.24284 0.49064 0.18389 0.50959 0.26490 0.51613 0.27055 0.49489 0.15428 0.50602 0.20080 0.51069 0.28314 0.51029 0.26342 0.51037 0.27807 0.51355 0.24028 0.51387 0.24286 0.51445 0.24838 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.967488 -0.393902 -0.299147 -0.504958 -0.513820 -0.324006 -0.357823 -0.245951 -0.368590 -0.003806 -0.355189 -0.266975 -0.236463 -0.286922 0.337262 -0.683662 -0.223454 -0.203894 -0.213221 0.231680 0.226274 0.215586 0.267031 0.210318 0.247199 0.325476 0.225508 0.213321 0.350829 0.293182 0.206167 0.226292 0.211558 0.246166 0.243275 0.237170 0.00000 1.41391512e-01 -3.50555176e-01 -7.87734580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3594 -0.8910 -2.0022 2.2208 -113.2003 -96.1704 -128.3623 11.2918 5.0118 -2.6340 -0.6226 16.4073 -15.7847 11.2918 5.0118 -2.6340 -89.2645 57.0965 -35.9674 -27.0985 -48.6540 1.3086 -21.2763 -10.7983 -38.8368 1.6608 -3930.4003 -2431.6963 -1049.6127 -114.0294 -34.9691 -27.4285 89.1113 -15.0608 35.4250 -1045.4859 -906.1189 -589.9623 0.9778 27.1210 -37.6981 0 -1295.0662631 4.14E-9 6.262E-5 -0.4629249,12.1984269,-11.735502,8.3951449,3.7261731,-1.958313 C01 [X(C12H17N1O5S1)] 0.1413915 -0.3505552 -0.7877346 @ -0.000146867 0.000140531 -0.000315769 -0.000002479 -0.000270699 0.000180010 0.000035651 0.000041299 -0.000074764 -0.000048291 -0.000036415 0.000045930 0.000117895 0.000015357 0.000067441 0.000006156 0.000025234 -0.000078627 -0.000062152 -0.000024919 -0.000019723 0.000047836 0.000163204 0.000010205 0.000006158 0.000017963 -0.000086824 0.000032244 0.000127096 0.000054964 -0.000003407 -0.000044606 -0.000016913 0.000001926 0.000061640 0.000046297 0.000033707 0.000007204 -0.000042825 -0.000055984 -0.000045642 0.000017191 -0.000066343 -0.000092506 0.000176519 -0.000009699 0.000015015 0.000007413 0.000008708 -0.000015593 -0.000018515 -0.000014891 0.000022173 0.000019037 0.000002939 -0.000027961 -0.000021626 0.000028841 -0.000015482 0.000007332 0.000017961 -0.000022182 -0.000003890 0.000000859 -0.000013084 0.000001356 0.000007256 0.000019036 0.000026798 0.000005875 0.000018004 0.000008974 0.000014505 -0.000001504 -0.000004730 0.000019494 0.000034640 -0.000012163 0.000004408 -0.000017364 -0.000001340 0.000000977 -0.000039937 0.000009246 0.000003866 -0.000003733 0.000020632 0.000010207 0.000010148 -0.000006349 0.000027007 -0.000009382 0.000003947 -0.000009373 -0.000006276 0.000020093 -0.000011458 -0.000017076 -0.000009441 0.000010328 -0.000004237 -0.000005001 -0.000010817 -0.000001945 0.000001490 -0.000003043 -0.000008002 -0.000006375 270.1970999999998 AuxInfo=1/0/N:16,11,19,17,18,13,14,9,12,8,10,15,7,6,4,5,3,2,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1,15.1,16.1/rA:36SOOO1O1O1NCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2;s7s8;s1;;s3s11;s10;s10;s3s6s7;s11;s13;s14;s17s18;s8;s8;s9;s9;s11;s11;s7;s12;s12;s13;s14;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244681 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1970999999998 0 1 AuxInfo=1/0/N:16,11,19,17,18,13,14,9,12,8,10,15,7,6,4,5,3,2,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1,15.1,16.1/rA:36SOOO1O1O1NCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2;s7s8;s1;;s3s11;s10;s10;s3s6s7;s11;s13;s14;s17s18;s8;s8;s9;s9;s11;s11;s7;s12;s12;s13;s14;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32522.inp" -scrdir="/scratch/" chk=000244681-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 000244681 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000514 0.000101 0.086370 0.028649 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.701320e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.7724400757 232 536 232 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1970999999998 AuxInfo=1/0/N:16,11,19,17,18,13,14,9,12,8,10,15,7,6,4,5,3,2,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1,15.1,16.1/rA:36SOOO1O1O1NCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2;s7s8;s1;;s3s11;s10;s10;s3s6s7;s11;s13;s14;s17s18;s8;s8;s9;s9;s11;s11;s7;s12;s12;s13;s14;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.877047 0.000000 4.827949 4.850026 0.000000 1.619435 2.874599 6.242102 0.000000 1.623490 2.832010 3.567137 2.782907 0.000000 3.949026 3.537266 2.361249 5.553542 3.441849 0.000000 3.974110 3.269468 2.261249 5.267594 3.270325 2.353075 0.000000 2.852846 1.478235 4.555419 3.653708 3.213889 3.769608 2.537763 0.000000 3.825775 2.491058 3.665862 4.967471 3.726908 2.933128 1.462680 1.545618 0.000000 1.880778 2.779238 5.498093 2.866860 2.923695 4.018124 4.996323 4.153713 4.825729 0.000000 4.910596 5.746178 2.484315 6.188809 3.521891 3.556798 4.330763 5.956589 5.552569 5.180845 0.000000 5.364732 5.700530 1.488498 6.813645 4.078399 2.801823 3.630741 5.714256 4.931282 5.645620 1.535184 0.000000 2.832733 3.220488 4.971341 4.147046 3.381804 3.165437 4.741336 4.480272 4.705016 1.404359 4.717657 4.941069 0.000000 2.803979 3.798377 6.858665 3.066795 4.014679 5.403430 6.348835 5.215494 6.078864 1.403869 6.304032 6.926495 2.491993 0.000000 4.010202 3.659763 1.401826 5.513101 3.142850 1.262139 1.375634 3.452930 2.499016 4.606257 3.281480 2.452964 4.053950 6.006619 0.000000 6.009255 6.978613 3.855348 7.233241 4.772123 4.630473 5.790444 7.362317 6.966580 5.907111 1.544790 2.539713 5.322805 6.858230 4.624075 0.000000 4.137534 4.488390 6.058349 5.263043 4.727006 4.152859 6.016102 5.798157 5.956571 2.397447 5.556990 5.786625 1.415246 2.845068 5.205885 5.826336 0.000000 4.121532 4.917653 7.665402 4.476111 5.194793 6.016869 7.335848 6.378606 7.080628 2.403877 6.939001 7.533697 2.857544 1.413941 6.820213 7.239895 2.459442 0.000000 4.642718 5.195270 7.318412 5.394464 5.480702 5.496829 7.191271 6.620699 7.025274 2.762380 6.609839 7.035196 2.458952 2.450679 6.480648 6.771692 1.415572 1.415016 0.000000 3.617976 2.061044 5.582973 4.095934 4.228857 4.698712 3.445873 1.106686 2.191187 4.823793 7.062155 6.779100 5.227818 5.720218 4.449753 8.461582 6.457818 6.860037 7.175280 0.000000 2.800539 2.144089 4.494046 3.357315 2.850929 4.238177 2.682951 1.107893 2.199118 4.455492 5.753315 5.683288 4.954682 5.466116 3.666018 7.211077 6.339910 6.744038 7.110822 1.797519 0.000000 4.804351 3.381320 4.305124 5.783763 4.693389 3.856718 2.099192 2.166415 1.108042 5.886544 6.414842 5.675793 5.787926 7.096641 3.307009 7.859518 7.008450 8.111354 8.069856 2.367493 2.683258 0.000000 4.050243 2.548496 3.950234 5.320353 4.156064 2.563065 2.089705 2.164630 1.103485 4.619723 5.741390 5.020838 4.264736 5.871749 2.608283 7.026547 5.365647 6.701014 6.483157 2.650497 3.070660 1.788333 0.000000 5.152670 6.076410 2.709844 6.255044 3.600938 4.274235 4.490264 6.105643 5.783915 5.745642 1.106127 2.166247 5.498622 6.830426 3.706401 2.188658 6.451492 7.605021 7.434704 7.202650 5.709133 6.557003 6.165959 0.000000 3.880064 4.853949 2.709791 5.168571 2.603426 3.155498 4.031214 5.245555 5.057787 4.100229 1.105400 2.165913 3.753715 5.211364 3.045724 2.192828 4.683466 5.903288 5.674800 6.342178 5.077009 6.020998 5.216528 1.773133 0.000000 4.428287 3.937757 2.324089 5.553720 3.496945 3.216798 1.020843 2.998354 2.161476 5.678381 4.417202 3.793339 5.550755 6.993872 2.043323 5.934565 6.863681 8.062230 8.002643 3.851199 2.785174 2.455559 3.005248 4.327819 4.258113 0.000000 5.471146 5.658286 2.119152 7.016299 4.434810 2.382562 3.884984 5.845763 4.995156 5.419899 2.194566 1.105388 4.481549 6.694837 2.540554 2.800958 5.143908 7.134058 6.458553 6.870272 6.013037 5.790143 4.838678 3.097592 2.541748 4.298297 0.000000 6.408086 6.702123 2.059675 7.817745 5.049034 3.729127 4.301310 6.577813 5.678030 6.747260 2.198665 1.103356 6.028300 8.020066 3.263775 2.845069 6.818706 8.609547 8.074470 7.620074 6.496658 6.287366 5.812727 2.513972 3.097138 4.294756 1.808615 0.000000 2.969204 3.040091 3.997803 4.504776 3.121127 2.071392 3.830337 4.035817 3.943245 2.192601 4.093394 4.051884 1.098210 3.481819 3.030143 4.859184 2.199776 3.955497 3.462772 4.881317 4.542960 5.021597 3.480527 4.905079 3.245007 4.679105 3.562727 5.126399 0.000000 2.898958 4.032691 7.409796 2.548355 4.214479 6.147695 6.763609 5.353051 6.433416 2.177267 6.868364 7.583449 3.470610 1.094620 6.592050 7.494607 3.939209 2.201037 3.456425 5.759260 5.459590 7.391573 6.370365 7.250281 5.765047 7.308139 7.475850 8.665225 4.366829 0.000000 6.995513 7.875387 4.185318 8.224729 5.669810 5.290772 6.319060 8.128496 7.597478 6.976459 2.205807 2.808637 6.345776 7.957903 5.170383 1.106686 6.829730 8.331335 7.813970 9.229952 7.949567 8.405722 7.686157 2.560580 3.119889 6.362992 3.160748 2.666612 5.799865 8.590847 0.000000 6.072273 7.293429 4.669787 7.111952 4.881856 5.388325 6.451684 7.766939 7.570314 5.952892 2.193362 3.502183 5.564098 6.729618 5.376796 1.104389 6.023699 7.101745 6.775584 8.859941 7.526172 8.501398 7.685434 2.527881 2.537565 6.554935 3.817664 3.847981 5.293569 7.273052 1.785144 0.000000 6.106291 6.966455 4.189494 7.418422 5.084856 4.433140 6.001915 7.498521 7.058498 5.681563 2.202501 2.813666 4.895643 6.601777 4.719386 1.106359 5.174291 6.793270 6.143547 8.569911 7.503373 7.994656 6.945024 3.114621 2.556610 6.317848 2.621694 3.233417 4.471782 7.362092 1.788345 1.785021 0.000000 5.002228 5.163033 6.093279 6.251048 5.395980 4.123021 6.242634 6.356719 6.264316 3.394957 5.648101 5.685629 2.170081 3.939806 5.293013 5.775465 1.094785 3.450848 2.182960 7.032684 6.964510 7.277466 5.559948 6.643256 4.933114 7.126976 4.877941 6.638669 2.523930 5.033925 6.685223 6.105454 4.973338 0.000000 4.977497 5.815323 8.726363 5.048681 6.107749 7.110708 8.376539 7.275586 8.074867 3.402228 7.900877 8.572709 3.952255 2.173687 7.898097 8.123584 3.451569 1.094722 2.183457 7.679047 7.606856 9.083456 7.711564 8.530938 6.866911 9.080467 8.187214 9.640824 5.050193 2.536611 9.215581 7.890069 7.680117 4.355610 0.000000 5.738106 6.233471 8.186600 6.450747 6.540779 6.325177 8.157043 7.654899 7.994341 3.857819 7.387975 7.790335 3.447312 3.440360 7.379183 7.376417 2.177406 2.175969 1.095439 8.179192 8.183314 9.023497 7.379254 8.265233 6.520832 8.992558 7.128311 8.786469 4.365558 4.363241 8.377081 7.366959 6.642150 2.510617 2.510204 0.000000 C12H17NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1970999999998 AuxInfo=1/0/N:16,11,19,17,18,13,14,9,12,8,10,15,7,6,4,5,3,2,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1,15.1,16.1/rA:36SOOO1O1O1NCCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2;s7s8;s1;;s3s11;s10;s10;s3s6s7;s11;s13;s14;s17s18;s8;s8;s9;s9;s11;s11;s7;s12;s12;s13;s14;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3886826 0.2596412 0.1988468 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= 11628 NPrTT= 58419 LenC2= 10332 LenP2D= 32108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.06D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1294.34788344100 -1293.62400523093 0.723878210066 -1294.35418677116 -0.730181540227 -1292.15934857704 2.194838194118 -1294.71332233570 -2.553973758662 -1294.86579754015 -0.152475204452 -1295.02702507065 -0.161227530499 -1295.05240525078 -0.025380180128 -1295.05824575565 -0.005840504870 -1295.06589823855 -0.007652482901 -1295.06613971415 -0.000241475595 -1295.06616974312 -0.000030028974 -1295.06617673552 -0.000006992398 -1295.06632052238 -0.000143786857 -1295.06631960253 0.000000919841 -1295.06632079923 -0.000001196698 -1295.06632133487 -0.000000535638 -1295.06632155218 -0.000000217309 -1295.06632156850 -0.000000016321 -1295.06632156895 -0.000000000453 -1295.06632156917 -0.000000000221 -1295.06632156934 -0.000000000167 -1295.06632156936 -0.000000000016 -1295.06632157 23 1.289778426333e+03 -6.378598718061e+03 2.125981530083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605120. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.69D+02 6.38D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.97D+02 3.49D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.20D+00 1.87D-01. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 6.09D-04 2.25D-03. 79 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 9.24D-08 3.00D-05. 6 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 8.62D-12 2.80D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.85D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.978 18.506 192.184 2.735 -15.910 145.679 385.268 13.527 330.958 14.021 -48.830 320.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2851.300S 2018-01-24T06:14:22.000+01:00 -88.30859 -18.79840 -18.79107 -18.77958 -18.77892 -18.74285 -14.03067 -10.04298 -9.96810 -9.96309 -9.94904 -9.94354 -9.93948 -9.93354 -9.93283 -9.93135 -9.93072 -9.88709 -9.88353 -7.89936 -5.91905 -5.91791 -5.91646 -1.00068 -0.99360 -0.92030 -0.91665 -0.89176 -0.85455 -0.80939 -0.72562 -0.71181 -0.70374 -0.69007 -0.64484 -0.62033 -0.57898 -0.57337 -0.54955 -0.54324 -0.52743 -0.49882 -0.48555 -0.46952 -0.45003 -0.44273 -0.43524 -0.42580 -0.41737 -0.41161 -0.40557 -0.40186 -0.39348 -0.38589 -0.37063 -0.36742 -0.36244 -0.35229 -0.35025 -0.34141 -0.32889 -0.32616 -0.32555 -0.30561 -0.29832 -0.27983 -0.26748 -0.26547 -0.26213 -0.25551 -0.25242 -0.25026 -0.24061 -0.23870 -0.22980 -0.21371 -0.11935 -0.08213 -0.06208 -0.03793 -0.00661 0.00349 0.01578 0.05060 0.06498 0.07469 0.07816 0.09404 0.10208 0.10531 0.11199 0.11723 0.12090 0.12762 0.12879 0.13147 0.14529 0.14575 0.15623 0.16798 0.17731 0.17891 0.18388 0.19151 0.19904 0.20226 0.20589 0.21250 0.21447 0.22967 0.24104 0.24679 0.25393 0.25930 0.27303 0.27485 0.28017 0.29140 0.29807 0.30221 0.30580 0.31379 0.31531 0.31829 0.33072 0.33261 0.33751 0.34349 0.34833 0.35634 0.36009 0.37553 0.37956 0.38826 0.39190 0.39432 0.39792 0.40625 0.41684 0.42786 0.43659 0.44717 0.45121 0.47509 0.47596 0.49466 0.50001 0.50695 0.55981 0.57231 0.57360 0.58257 0.59876 0.61037 0.63338 0.63698 0.64932 0.66344 0.68226 0.68788 0.70961 0.72068 0.75622 0.76381 0.77916 0.80485 0.80632 0.82620 0.83311 0.84883 0.85024 0.86514 0.87676 0.88639 0.90494 0.91595 0.92067 0.94292 0.94959 0.97113 0.97523 0.99036 0.99699 1.01488 1.03801 1.04775 1.06301 1.07059 1.08603 1.09048 1.09360 1.10653 1.11727 1.12592 1.18381 1.19296 1.21532 1.25900 1.26408 1.31661 1.35461 1.39357 1.42203 1.43640 1.50053 1.52471 1.69129 1.72874 1.73629 5.03929 5.09794 5.15803 7.33598 22.26175 22.36437 22.46264 22.49911 22.50770 22.53492 22.59355 22.59798 22.61106 22.65520 22.66051 22.75898 31.48159 41.39616 41.41971 41.48795 41.52480 41.55726 191.57006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.967073 -0.393762 -0.299173 -0.504929 -0.513717 -0.323995 -0.357798 -0.246012 -0.368707 -0.003898 -0.355095 -0.267022 -0.236243 -0.286810 0.337330 -0.683727 -0.223578 -0.203897 -0.213193 0.231711 0.226308 0.215611 0.267062 0.210304 0.247174 0.325464 0.225515 0.213332 0.350795 0.293173 0.206171 0.226297 0.211570 0.246214 0.243269 0.237183 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O N C C C C C C C C C C C C 0.967073 -0.393762 -0.299173 -0.504929 -0.513717 -0.323995 -0.032334 0.212006 0.113966 -0.003898 0.102383 0.171825 0.114552 0.006363 0.337330 -0.039689 0.022637 0.039372 0.023990 0.00000 -5.15644012e-02 3.15493085e-01 -8.12914591e-01 1.97978484e+02 1.85061277e+01 1.92184165e+02 2.73453558e+00 -1.59100164e+01 1.45679023e+02 -10.6106 -5.9586 -0.0018 0.0010 0.0014 6.8937 13.9031 25.1930 42.7537 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3302 24.8112 42.6534 47.7123 54.6859 63.3166 67.3993 86.6849 104.5741 123.3651 130.7540 174.8806 185.4607 215.2607 219.4224 242.7510 246.7881 268.1761 302.1346 317.6927 326.9369 360.6099 365.2848 407.6514 435.4993 477.6126 479.9938 524.4105 542.6302 569.8573 601.2474 632.7674 659.3432 690.2431 702.5370 752.8462 764.8909 792.1900 833.8485 854.9702 862.7640 880.7426 895.7356 900.4985 949.4064 951.9215 973.4186 981.1820 997.1097 1006.7804 1013.3187 1014.4712 1045.8165 1047.9563 1073.8017 1085.8985 1118.3091 1132.7075 1161.4182 1173.5972 1193.0358 1202.6497 1242.9515 1244.0243 1273.0780 1292.4617 1311.1070 1322.3401 1347.9330 1357.2504 1369.0041 1383.5922 1388.6237 1430.4242 1434.5038 1437.8975 1457.9051 1461.4192 1475.5544 1479.2067 1487.1094 1504.9064 1574.2547 1601.4158 1657.4739 2974.7377 2982.3394 2996.6515 3003.2162 3017.0619 3046.9794 3051.9066 3070.5980 3081.0342 3082.6297 3096.6480 3097.2824 3139.0384 3153.2575 3163.9718 3174.6580 3565.4995 3.4818 3.3028 5.9609 3.9039 3.4905 4.5874 2.8176 6.5210 6.9159 5.2814 7.4416 5.9273 4.4014 2.3342 1.5595 3.7758 7.4349 2.8003 3.7553 3.7384 5.7271 5.5740 6.5597 2.9231 3.1453 7.9114 3.3395 5.7711 3.5605 1.2832 6.4819 4.3684 7.2760 2.7081 10.6606 1.1045 1.3438 2.7398 15.7854 2.9256 1.2347 1.6852 2.0618 2.0408 5.9524 1.5643 6.2888 3.8302 1.3608 4.7008 3.6154 1.3252 2.9759 2.0518 2.7300 1.6313 2.4219 3.6678 1.7459 1.0626 1.1426 1.6238 1.3875 1.2404 1.1246 1.1136 1.2708 1.2742 1.2159 1.2826 1.3651 7.9812 1.2064 1.0839 1.0985 2.2440 1.1121 1.8591 1.0523 1.0425 1.0897 1.8377 5.5433 6.7788 8.2953 1.0360 1.0579 1.0654 1.0611 1.0574 1.1003 1.1063 1.1023 1.0987 1.0975 1.1034 1.1015 1.0866 1.0904 1.0956 1.1010 1.0770 0.0004 0.0012 0.0064 0.0052 0.0062 0.0108 0.0075 0.0289 0.0446 0.0474 0.0750 0.1068 0.0892 0.0637 0.0442 0.1311 0.2668 0.1187 0.2020 0.2223 0.3607 0.4271 0.5157 0.2862 0.3515 1.0633 0.4533 0.9351 0.6177 0.2455 1.3806 1.0305 1.8636 0.7602 3.1001 0.3688 0.4632 1.0130 6.4667 1.2600 0.5415 0.7702 0.9747 0.9750 3.1612 0.8352 3.5109 2.1725 0.7971 2.8073 2.1873 0.8036 1.9177 1.3276 1.8546 1.1333 1.7845 2.7726 1.3876 0.8623 0.9582 1.3838 1.2629 1.1310 1.0739 1.0960 1.2871 1.3127 1.3016 1.3921 1.5074 9.0019 1.3706 1.3066 1.3319 2.7336 1.3926 2.3394 1.3499 1.3439 1.4198 2.4521 8.0941 10.2427 13.4269 5.4012 5.5438 5.6369 5.6386 5.6712 6.0186 6.0709 6.1237 6.1448 6.1447 6.2338 6.2258 6.3081 6.3881 6.4621 6.5376 8.0667 1.0373 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