Gaussian 09 GINC-KIMIK2030 CBGUSER 000235586 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.24839999999983 0 1 AuxInfo=1/0/N:21,19,20,16,13,17,18,14,10,11,9,7,15,6,8,12,5,4,2,3,1/E:(2,3)(6,7)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6;s8s10;s5s8;s7;s12;s4;s13s14;s15;s15;s17;s18;s19s20;s9;s10;s11;s13;s4;s14;s16;s17;s18;s5;s5;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15354.inp" -scrdir="/scratch/" chk=000235586.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 000235586 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 2 3 4 6 15 26 12 31 32 9 10 8 9 13 11 12 22 11 23 24 14 16 25 16 27 17 18 28 19 29 20 30 21 33 21 34 35 1.4477 1.4428 1.7254 1.7303 1.4194 1.0291 1.4135 1.0103 1.0105 1.3713 1.423 1.4187 1.4343 1.4285 1.4297 1.4498 1.0963 1.3728 1.0956 1.09 1.3888 1.3736 1.088 1.4167 1.0875 1.408 1.4135 1.0909 1.3955 1.0939 1.3937 1.0861 1.398 1.0904 1.3992 1.0901 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 15 12 12 31 1 1 9 8 8 9 7 7 11 6 6 7 6 6 11 8 8 10 5 5 8 7 7 16 12 12 16 4 4 17 13 13 14 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 6 4 6 6 15 26 26 31 32 32 9 10 10 9 13 13 11 12 12 7 22 22 11 23 23 10 24 24 8 14 14 16 25 25 16 27 27 17 18 18 14 28 28 19 29 29 20 30 30 21 33 33 21 34 34 20 35 35 120.9569 102.7765 109.7556 109.3238 109.2258 103.2268 126.4476 118.1894 115.2466 116.8031 116.2157 112.1791 121.264 118.3052 120.4301 119.0705 120.356 120.5734 118.9293 118.1947 122.8759 120.5425 121.367 118.09 120.1602 119.1255 120.7124 120.8663 119.3282 119.8024 119.9365 119.8685 120.0648 120.0323 118.9922 120.9753 120.4462 120.8673 118.6823 121.7041 118.2504 120.0414 120.9023 120.6598 118.4375 119.3194 121.2466 119.3551 119.5041 120.5237 119.9716 120.9314 119.2684 119.798 120.6694 119.5264 119.8041 119.5199 120.2758 120.2021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 2 3 3 6 6 2 2 3 3 4 4 1 1 26 26 31 31 32 32 1 1 10 10 1 1 9 9 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 6 6 23 23 5 5 8 8 7 7 25 25 12 12 27 27 4 4 18 18 4 4 17 17 15 15 29 29 15 15 30 30 17 17 33 33 18 18 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 15 15 15 15 12 12 12 12 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 15 26 15 26 15 26 9 10 9 10 9 10 17 18 17 18 8 14 8 14 7 22 7 22 11 23 11 23 11 12 11 12 6 22 6 22 16 25 16 25 10 24 10 24 5 14 5 14 8 24 8 24 16 27 16 27 14 28 14 28 13 28 13 28 19 29 19 29 20 30 20 30 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 -167.5114 8.3641 -37.8344 138.0411 78.3256 -105.7989 168.7054 -10.9796 33.9489 -145.7361 -82.2807 98.0343 14.3462 -164.9132 -161.6348 19.1058 26.8943 -157.25 162.9652 -21.1791 -179.9121 -0.1527 -0.2337 179.5257 179.7338 0.2365 0.0461 -179.4512 -0.3845 179.6883 179.544 -0.3832 0.4048 -179.3623 -179.5236 0.7093 0.0446 -179.8001 179.9721 0.1274 0.2057 -179.1489 -179.8707 0.7747 176.0513 0.2038 -3.8728 -179.7203 -0.0321 179.3194 179.457 -1.1914 -175.5388 3.7112 0.3115 179.5615 0.4844 -179.7344 -179.674 0.1071 -0.6677 179.5464 -179.9339 0.2802 -178.0108 5.2383 1.2356 -175.5153 178.2006 -1.5487 -1.0716 179.1791 -0.3851 -179.8471 176.4279 -3.0341 0.0493 -179.8651 179.7999 -0.1144 -0.6292 179.9016 178.83 -0.6393 0.7977 -179.7327 -179.2882 0.1814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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= 12561 NPrTT= 64028 LenC2= 10969 LenP2D= 34820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.52D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00591 0.01005 0.01074 0.01356 0.01471 0.01607 0.01684 0.01727 0.01771 0.01799 0.01888 0.01943 0.02004 0.02015 0.02037 0.02051 0.02072 0.02080 0.02085 0.02107 0.02125 0.02133 0.02140 0.02147 0.02171 0.02234 0.02244 0.02272 0.02503 0.09615 0.10243 0.11003 0.13097 0.14585 0.15589 0.15965 0.15981 0.15984 0.15999 0.16000 0.16001 0.16007 0.16008 0.16039 0.16043 0.16063 0.16220 0.18670 0.20621 0.21585 0.22025 0.22086 0.22320 0.22666 0.23574 0.23679 0.23900 0.24126 0.24956 0.25141 0.25816 0.27133 0.31302 0.34115 0.34174 0.34462 0.34719 0.34780 0.34824 0.34870 0.35074 0.35153 0.35270 0.35627 0.37066 0.37874 0.39032 0.40099 0.41136 0.41229 0.41756 0.41915 0.42880 0.43405 0.43581 0.45246 0.45412 0.45866 0.45955 0.46303 0.46523 0.46585 0.48457 0.49291 0.49637 0.53254 0.61846 0.97893 RFO step: Lambda=-1.34408314D-07. 1 2 3 0.00270742 0.00000216 0.00000000 0.00000109 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.07110 3.06563 3.69009 3.57043 2.68642 1.95872 2.63181 1.91602 1.91973 2.62049 2.68397 2.74611 2.71181 2.70351 2.71106 2.74438 2.06997 2.63937 2.06759 2.07050 2.66850 2.64157 2.06822 2.68483 2.07254 2.69193 2.69214 2.06999 2.66279 2.06695 2.66564 2.07424 2.67779 2.07039 2.67393 2.07047 2.06991 2.15464 1.80202 1.88322 1.84229 1.88089 1.88569 2.03326 1.80399 2.00366 2.13460 2.09302 2.05521 2.06931 2.05125 2.16262 2.07423 2.10449 2.10446 2.07599 2.06966 2.13750 2.07682 2.10828 2.09784 2.05046 2.09944 2.13245 2.12617 2.10569 2.05129 2.11096 2.09393 2.07830 2.08352 2.08502 2.11465 2.11648 2.08209 2.08461 2.07249 2.12144 2.08845 2.11392 2.09491 2.07435 2.08854 2.07541 2.11918 2.09561 2.08960 2.09788 2.10574 2.08394 2.09328 2.09791 2.08898 2.09616 2.08927 2.09779 2.09612 2.95527 0.74078 -1.04509 3.02361 0.96335 -1.25113 2.79403 -0.35105 0.43119 -2.71388 -1.55171 1.58640 1.18317 -2.00176 -2.98843 0.10982 0.01870 -3.12440 3.13102 -0.01208 3.13054 -0.03446 -0.00733 3.11085 -3.13665 0.04789 0.00126 -3.09738 0.00659 3.13849 -3.13311 -0.00122 0.00314 -3.11519 -3.14035 0.02451 -0.00087 3.14142 -3.14054 0.00175 -0.01301 3.11977 3.13868 -0.01173 -3.14042 0.00266 -0.00889 3.13420 0.00912 -3.12391 3.10689 -0.02614 3.14098 0.00133 -0.00209 3.14145 0.00153 -3.14148 -3.14078 -0.00060 -0.00004 -3.14023 3.13961 -0.00059 3.09649 -0.03437 -0.00261 -3.13347 -3.06249 0.06453 0.03538 -3.12079 -0.02297 3.14108 3.10761 -0.01153 -0.04274 3.11665 3.11350 -0.01030 0.01585 -3.12192 3.13487 -0.00290 0.01722 -3.12820 3.14094 -0.00447 0.00001 -0.00004 -0.00015 0.00014 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 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0.00178 0.00177 0.00185 0.00034 0.00050 0.00112 0.00128 -0.00019 -0.00011 -0.00166 -0.00158 -0.00004 -0.00016 -0.00013 -0.00025 -0.00002 -0.00007 0.00008 0.00002 0.00019 0.00019 0.00022 0.00022 -0.00001 0.00011 -0.00004 0.00008 0.00004 -0.00005 0.00007 -0.00001 -0.00025 -0.00035 -0.00025 -0.00035 -0.00022 -0.00030 -0.00022 -0.00030 0.00012 0.00021 0.00017 0.00026 0.00005 -0.00010 0.00013 -0.00003 -0.00021 -0.00009 -0.00013 -0.00001 0.00013 0.00001 0.00029 0.00017 0.00008 0.00009 -0.00007 -0.00007 -0.00023 -0.00014 -0.00007 0.00002 0.00010 0.00000 0.00010 0.00000 0.00019 0.00006 0.00009 -0.00004 0.00001 -0.00005 0.00011 0.00005 -0.00016 -0.00010 -0.00003 0.00003 3.07113 3.06555 3.68875 3.57069 2.68650 1.95864 2.63179 1.91601 1.91972 2.62052 2.68389 2.74619 2.71178 2.70349 2.71097 2.74434 2.06997 2.63942 2.06758 2.07051 2.66852 2.64157 2.06822 2.68480 2.07253 2.69189 2.69210 2.06999 2.66279 2.06693 2.66566 2.07423 2.67778 2.07038 2.67391 2.07046 2.06991 2.15490 1.80190 1.88293 1.84204 1.88090 1.88615 2.03341 1.80443 2.00372 2.13458 2.09301 2.05520 2.06926 2.05121 2.16271 2.07419 2.10446 2.10453 2.07603 2.06966 2.13746 2.07678 2.10831 2.09785 2.05041 2.09943 2.13252 2.12617 2.10573 2.05126 2.11092 2.09396 2.07831 2.08354 2.08502 2.11462 2.11647 2.08207 2.08464 2.07248 2.12141 2.08850 2.11393 2.09488 2.07437 2.08852 2.07542 2.11920 2.09559 2.08963 2.09787 2.10573 2.08398 2.09326 2.09789 2.08895 2.09621 2.08930 2.09773 2.09616 2.95649 0.74148 -1.04377 3.02440 0.96476 -1.25025 2.79584 -0.34914 0.43289 -2.71210 -1.54995 1.58825 1.18351 -2.00126 -2.98731 0.11110 0.01851 -3.12451 3.12936 -0.01366 3.13050 -0.03461 -0.00746 3.11060 -3.13667 0.04782 0.00133 -3.09736 0.00678 3.13867 -3.13289 -0.00100 0.00313 -3.11508 -3.14039 0.02459 -0.00084 3.14138 -3.14047 0.00174 -0.01326 3.11942 3.13843 -0.01208 -3.14064 0.00236 -0.00911 3.13389 0.00924 -3.12370 3.10707 -0.02588 3.14104 0.00123 -0.00196 3.14143 0.00132 -3.14157 -3.14091 -0.00061 0.00009 -3.14022 3.13989 -0.00042 3.09657 -0.03428 -0.00268 -3.13353 -3.06272 0.06439 0.03531 -3.12077 -0.02287 3.14108 3.10771 -0.01153 -0.04255 3.11670 3.11359 -0.01034 0.01586 -3.12197 3.13498 -0.00285 0.01706 -3.12829 3.14092 -0.00444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000019 0.009029 0.002708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.096109e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 2 3 4 6 15 26 12 31 32 9 10 8 9 13 11 12 22 11 23 24 14 16 25 16 27 17 18 28 19 29 20 30 21 33 21 34 35 1.6252 1.6223 1.9527 1.8894 1.4216 1.0365 1.3927 1.0139 1.0159 1.3867 1.4203 1.4532 1.435 1.4306 1.4346 1.4523 1.0954 1.3967 1.0941 1.0957 1.4121 1.3979 1.0945 1.4208 1.0967 1.4245 1.4246 1.0954 1.4091 1.0938 1.4106 1.0976 1.417 1.0956 1.415 1.0956 1.0954 -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 = -0.0001|-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 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 2 2 2 3 3 4 1 1 15 12 12 31 1 1 9 8 8 9 7 7 11 6 6 7 6 6 11 8 8 10 5 5 8 7 7 16 12 12 16 4 4 17 13 13 14 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 6 4 6 6 15 26 26 31 32 32 9 10 10 9 13 13 11 12 12 7 22 22 11 23 23 10 24 24 8 14 14 16 25 25 16 27 27 17 18 18 14 28 28 19 29 29 20 30 30 21 33 33 21 34 34 20 35 35 123.4516 103.248 107.9004 105.5556 107.7671 108.0423 116.4972 103.3613 114.8011 122.3037 119.9209 117.755 118.5628 117.5278 123.9091 118.8446 120.5785 120.5768 118.9455 118.5826 122.4695 118.9933 120.7955 120.1976 117.4829 120.2891 122.1802 121.8204 120.6474 117.5304 120.9491 119.9733 119.0776 119.3767 119.4628 121.1605 121.2656 119.2952 119.4391 118.7449 121.5496 119.6592 121.1188 120.0297 118.8514 119.6644 118.9125 121.4202 120.0694 119.7254 120.1999 120.6502 119.4009 119.9364 120.2016 119.6895 120.101 119.7061 120.1945 120.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2 2 3 3 6 6 2 2 3 3 4 4 1 1 26 26 31 31 32 32 1 1 10 10 1 1 9 9 9 9 13 13 8 8 13 13 8 8 9 9 7 7 12 12 7 7 11 11 6 6 23 23 5 5 8 8 7 7 25 25 12 12 27 27 4 4 18 18 4 4 17 17 15 15 29 29 15 15 30 30 17 17 33 33 18 18 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 15 15 15 15 12 12 12 12 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 15 26 15 26 15 26 9 10 9 10 9 10 17 18 17 18 8 14 8 14 7 22 7 22 11 23 11 23 11 12 11 12 6 22 6 22 16 25 16 25 10 24 10 24 5 14 5 14 8 24 8 24 16 27 16 27 14 28 14 28 13 28 13 28 19 29 19 29 20 30 20 30 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 169.3246 42.4438 -59.8791 173.2401 55.1961 -71.6847 160.0859 -20.1135 24.7056 -155.4938 -88.9066 90.8941 67.7906 -114.6925 -171.2247 6.2923 1.0713 -179.0149 179.394 -0.6921 179.3669 -1.9744 -0.4201 178.2387 -179.717 2.7439 0.072 -177.4671 0.3776 179.822 -179.5141 -0.0697 0.1797 -178.4872 -179.9286 1.4045 -0.05 179.9902 -179.9398 0.1004 -0.7452 178.7495 179.8331 -0.6722 -179.933 0.1524 -0.5092 179.5762 0.5227 -178.9871 178.012 -1.4978 179.965 0.0765 -0.1195 179.992 0.0878 -179.9935 -179.9532 -0.0345 -0.0022 -179.9219 179.8861 -0.0336 177.4155 -1.9694 -0.1495 -179.5344 -175.4676 3.6971 2.0272 -178.8081 -1.3162 179.9705 178.0529 -0.6605 -2.4489 178.5707 178.3904 -0.59 0.9081 -178.8728 179.6145 -0.1664 0.9865 -179.2324 179.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.24839999999983 AuxInfo=1/0/N:21,19,20,16,13,17,18,14,10,11,9,7,15,6,8,12,5,4,2,3,1/E:(2,3)(6,7)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6;s8s10;s5s8;s7;s12;s4;s13s14;s15;s15;s17;s18;s19s20;s9;s10;s11;s13;s4;s14;s16;s17;s18;s5;s5;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447726 0.000000 1.442775 2.515230 0.000000 1.725416 2.485518 2.589627 0.000000 6.835864 7.205235 7.630731 7.444473 0.000000 1.730327 2.604495 2.592252 2.708747 5.148430 0.000000 4.044372 5.032844 4.417047 4.677616 3.755409 2.436548 0.000000 4.550863 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5.650436 6.745627 4.733407 6.302191 6.999903 7.832478 5.851856 7.936733 2.449816 7.041369 1.409087 2.826883 0.000000 5.122728 6.359806 5.530851 3.764753 7.973471 5.049792 5.451770 6.125824 4.873921 5.768822 6.252257 7.057182 5.843497 7.326988 2.456236 6.777239 2.836685 1.410595 2.448951 0.000000 5.450487 6.859041 5.437184 4.256900 8.712174 5.524065 5.763120 6.705224 5.107911 6.493689 7.008949 7.641220 5.912253 7.715833 2.836699 6.924029 2.455469 2.449503 1.417027 1.414981 0.000000 2.940335 4.418918 2.673369 3.852090 5.934233 2.162906 2.200101 3.485129 1.095383 3.463931 3.934738 4.693614 2.728789 4.917668 3.582950 4.119312 3.501762 4.216215 4.072370 4.729611 4.662136 0.000000 2.938317 2.615879 4.392606 3.888055 5.013605 2.186754 3.968772 3.476297 3.453783 1.094123 2.185316 4.712774 5.399295 5.933079 4.729578 6.212695 5.773518 5.022959 6.847954 6.253231 7.066806 4.345368 0.000000 4.977039 5.036938 6.169433 5.842653 2.637549 3.394997 3.489022 2.204805 3.935028 2.136797 1.095661 2.787188 4.702354 4.187140 6.242671 4.960467 7.222099 6.121621 7.974870 7.029949 7.901425 5.029591 2.486383 0.000000 5.372893 6.751458 5.103894 6.118076 5.362922 4.092409 2.187425 3.491713 2.713693 4.938010 4.673040 3.970548 1.094457 3.452005 5.530086 2.176029 5.339725 5.687616 5.314761 5.701698 5.510087 2.493722 6.007923 5.647258 0.000000 2.413066 2.782534 3.673179 1.036508 7.578150 3.289343 5.332191 5.591898 4.240168 3.672577 4.855646 6.935854 6.484450 7.814809 2.081212 7.617838 3.350662 2.618715 4.522554 4.016107 4.793584 4.480292 3.479144 5.466901 6.635834 0.000000 8.014287 8.856009 8.442796 8.795775 2.656326 6.154566 3.930689 3.464151 5.365701 5.924598 4.694623 2.170827 3.438713 1.096740 8.446407 2.180155 8.844994 8.093493 8.901552 8.200634 8.599843 5.995020 6.868549 4.904801 4.347088 8.837622 0.000000 7.476168 8.664649 7.459986 8.210729 4.600046 5.854902 3.439365 3.950989 4.649545 6.209872 5.384995 3.447869 2.164827 2.172637 7.622102 1.095391 7.629266 7.449811 7.467874 7.327073 7.325863 4.828871 7.290965 6.038355 2.512388 8.533570 2.488372 0.000000 3.244464 4.598719 2.578243 2.653030 9.050696 4.313876 5.570015 6.629554 4.276154 5.586968 6.601926 7.940371 6.092268 8.269084 2.175357 7.451877 1.093782 3.447645 2.188334 3.930122 3.454107 3.577446 5.944290 7.585184 5.616720 3.672435 9.332145 8.038747 0.000000 4.133318 4.950124 5.140329 2.725853 7.084734 4.068289 5.113643 5.362266 4.467846 4.376259 5.012940 6.424820 5.984877 7.100866 2.187481 6.906148 3.456791 1.097640 3.924405 2.179970 3.444984 4.733431 4.582045 5.607599 6.168542 2.423849 8.011960 7.709779 4.351103 0.000000 6.775057 6.988523 7.802626 7.586639 1.013913 5.015252 4.146411 2.709468 5.119168 3.983316 2.637016 2.115860 4.899147 3.361071 7.755465 4.576936 8.644055 7.432389 9.173468 8.082885 8.927169 6.166424 4.472451 1.989094 5.980750 7.252493 3.669106 5.510538 9.096266 6.933882 0.000000 7.983290 8.419188 8.805397 8.776936 1.015879 6.120892 4.589501 3.394474 5.855670 5.350977 3.954492 2.093571 4.841969 2.627391 8.727092 4.042726 9.458448 8.317700 9.777991 8.723274 9.443092 6.779696 6.017667 3.603810 5.920519 8.555293 2.415068 4.727748 9.955948 7.934045 1.737633 0.000000 5.419079 6.916180 4.772042 4.614751 9.726017 5.875981 6.242703 7.456861 5.341589 7.134947 7.816427 8.506535 6.263121 8.479567 3.440791 7.450865 2.168323 3.922483 1.095601 3.442040 2.181242 4.517582 7.718802 8.832049 5.562018 5.479231 9.424930 7.755341 2.517249 5.019989 9.981658 10.493866 0.000000 6.010908 7.162807 6.541678 4.651188 8.006376 5.741999 5.913921 6.429978 5.555560 6.276726 6.588681 7.193992 6.242708 7.434160 3.447533 6.995564 3.932316 2.172834 3.443531 1.095647 2.181207 5.534058 6.757792 7.261260 6.199520 4.724561 8.211108 7.506581 5.025686 2.505424 8.129764 8.679733 4.349780 0.000000 6.503591 7.939514 6.401450 5.351976 9.276629 6.473201 6.420024 7.388808 5.919665 7.430622 7.827731 8.188832 6.360265 8.106629 3.932029 7.250270 3.446262 3.441566 2.183808 2.180941 1.095351 5.433791 8.058568 8.710975 5.887303 5.872406 8.910911 7.508521 4.360035 4.349413 9.573868 9.931392 2.514668 2.513795 0.000000 0.4034432 0.1940574 0.1566015 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= 240 240 240 240 240 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 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= 12561 NPrTT= 64028 LenC2= 11014 LenP2D= 34795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.94D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1274.03580051075 -1273.95904581450 0.076754696251 -1274.43450932672 -0.475463512227 -1274.56931603197 -0.134806705242 -1274.65862261176 -0.089306579796 -1274.66862196447 -0.009999352709 -1274.66991934498 -0.001297380513 -1274.67031576903 -0.000396424049 -1274.67034181458 -0.000026045545 -1274.67034447591 -0.000002661337 -1274.67040302708 -0.000058551168 -1274.67040316396 -0.000000136881 -1274.67040328372 -0.000000119760 -1274.67040354781 -0.000000264086 -1274.67040356132 -0.000000013512 -1274.67040356260 -0.000000001274 -1274.67040356259 0.000000000003 -1274.67040356261 -0.000000000014 -1274.67040356262 -0.000000000013 -1274.67040356 19 1.271217071465e+03 -6.476959161299e+03 2.186136297582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20041538e+00 9.40323700e-01 9.22549123e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035216367 0.086098052 0.074493069 -0.015116913 -0.164174259 0.076836944 -0.060483730 0.028847235 -0.175030154 -0.027798117 0.029552697 0.028799671 -0.006864321 -0.001276122 -0.011484529 0.055153130 0.006793092 0.010657523 -0.013523985 0.006132900 -0.009457036 0.013961864 -0.003722856 0.008167988 0.004606281 0.017067855 -0.012222117 -0.014473005 -0.013248956 0.007652549 0.014465233 0.006641815 -0.000806672 0.002223372 -0.012154391 0.016674681 -0.017130671 -0.002784658 -0.003432567 0.000755972 0.008185808 -0.005867764 0.005928533 -0.011161581 0.002086354 0.014268162 0.006880963 -0.001501678 0.001536810 -0.002986049 -0.010495720 0.001409002 -0.004853806 -0.000241469 0.000356857 0.005614430 -0.007382807 -0.004370548 0.006432892 0.007791394 -0.002320857 0.010146321 -0.001815691 0.000255679 -0.001391910 -0.000190337 -0.000577698 0.000234893 -0.000833293 -0.000707051 -0.003169567 0.002871031 -0.003186542 0.002408155 -0.002721390 0.006478870 -0.006322224 -0.007115810 0.005860972 0.000473452 0.001842979 0.000290016 0.002392891 -0.001945233 -0.000789750 -0.000388353 0.002036239 0.001005940 -0.003530052 0.006380066 -0.003022801 -0.007853629 0.006045718 0.009490973 0.006053958 0.001132362 -0.000207790 0.001162904 -0.003605163 -0.001064045 0.002021969 0.003367778 -0.001626208 0.005876131 -0.000686916 0.175030154 0.029654214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1274.74513133359 -1274.74517960628 -0.000048272682 -1274.74516891344 0.000010692835 -1274.74518024258 -0.000011329143 -1274.74518061674 -0.000000374159 -1274.74518065440 -0.000000037656 -1274.74518066666 -0.000000012257 -1274.74518066691 -0.000000000251 -1274.74518066696 -0.000000000050 -1274.74518066695 0.000000000009 -1274.74518067 10 1.269322760603e+03 -6.402091229643e+03 2.150392473003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 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0.25638 0.51541 0.25346 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.948230 -0.529462 -0.517295 -0.537383 -0.694860 -0.112744 0.442067 0.231689 -0.403505 -0.322721 -0.332231 0.342812 -0.484789 -0.435942 0.364235 -0.209754 -0.324410 -0.373436 -0.212514 -0.196011 -0.241406 0.288193 0.287075 0.206573 0.248742 0.284442 0.218703 0.227962 0.288776 0.224647 0.316896 0.315643 0.232436 0.228215 0.231130 0.00000 2.63324196e+00 1.81834255e+00 1.69807502e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6930 4.6218 4.3161 9.2079 -115.6933 -136.9745 -122.9336 -14.6866 6.0533 -13.0874 9.5072 -11.7740 2.2668 -14.6866 6.0533 -13.0874 243.8713 130.1298 32.4555 45.8892 50.4951 53.8562 25.6266 21.8879 13.3413 -7.4646 -5422.4929 -2667.3609 -951.1672 90.5617 339.1422 -140.9827 -22.2172 -39.1736 -48.5810 -1441.0151 -1079.7089 -535.9916 -147.8678 -13.8484 -27.0652 0 -1274.7451807 8.159E-9 4.129E-5 7.0683685,-8.753682,1.6853135,-10.9191159,4.500453,-9.7301605 C01 [X(C16H14N2O2S1)] 2.633242 1.8183425 1.698075 @ -0.000223688 0.000016558 0.000024089 0.000006199 -0.000000192 0.000023619 0.000019532 0.000016864 0.000046427 0.000060133 -0.000111113 -0.000126375 -0.000002248 0.000004242 0.000007669 0.000227995 0.000109587 0.000016696 0.000043261 0.000021912 -0.000001047 -0.000041733 -0.000027124 -0.000006329 -0.000086386 -0.000046881 0.000003177 -0.000060418 -0.000039032 -0.000020982 0.000031029 0.000018909 0.000002576 0.000011178 0.000023032 -0.000001396 0.000007288 -0.000000459 0.000014486 0.000005314 0.000000283 -0.000000075 0.000002998 0.000004049 0.000027009 -0.000008759 -0.000011057 0.000000920 0.000000787 -0.000019885 0.000023705 0.000010296 0.000031775 -0.000002643 -0.000006754 0.000008705 -0.000002221 0.000010325 -0.000011033 0.000002005 -0.000005422 -0.000022599 -0.000001268 0.000008649 0.000001284 0.000002684 0.000002104 0.000006453 -0.000000055 0.000008678 0.000002676 -0.000009251 0.000002881 -0.000000692 0.000002424 0.000004424 0.000030734 -0.000008462 -0.000007819 0.000000638 -0.000002361 -0.000004522 0.000000401 -0.000001041 0.000000601 0.000003791 0.000002505 -0.000009329 -0.000001161 -0.000003420 0.000003390 0.000009885 -0.000005200 -0.000007351 -0.000009775 -0.000005768 0.000002117 0.000000191 0.000006557 -0.000001733 -0.000005102 -0.000004622 -0.000003014 -0.000005862 -0.000004034 284.24839999999983 AuxInfo=1/0/N:21,19,20,16,13,17,18,14,10,11,9,7,15,6,8,12,5,4,2,3,1/E:(2,3)(6,7)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6;s8s10;s5s8;s7;s12;s4;s13s14;s15;s15;s17;s18;s19s20;s9;s10;s11;s13;s4;s14;s16;s17;s18;s5;s5;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000235586 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:21,19,20,16,13,17,18,14,10,11,9,7,15,6,8,12,5,4,2,3,1/E:(2,3)(6,7)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6;s8s10;s5s8;s7;s12;s4;s13s14;s15;s15;s17;s18;s19s20;s9;s10;s11;s13;s4;s14;s16;s17;s18;s5;s5;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16409.inp" -scrdir="/scratch/" chk=000235586-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 000235586 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000262 0.000045 0.048119 0.011354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.720530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1707.6308116527 246 572 246 78 78 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 0 284.24839999999983 AuxInfo=1/0/N:21,19,20,16,13,17,18,14,10,11,9,7,15,6,8,12,5,4,2,3,1/E:(2,3)(6,7)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6;s8s10;s5s8;s7;s12;s4;s13s14;s15;s15;s17;s18;s19s20;s9;s10;s11;s13;s4;s14;s16;s17;s18;s5;s5;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625154 0.000000 1.622260 2.859968 0.000000 1.952711 2.812243 2.853743 0.000000 6.985788 7.406108 7.854077 7.801808 0.000000 1.889390 2.845781 2.841149 3.109382 5.135238 0.000000 4.172380 5.255584 4.533985 5.089822 3.782096 2.431324 0.000000 4.698123 5.414673 5.430887 5.611024 2.475675 2.808881 1.453180 0.000000 2.828095 4.090347 3.120607 3.848669 4.961343 1.386703 1.435026 2.486590 0.000000 2.840343 3.097418 4.093995 3.877241 4.335278 1.420298 2.875652 2.474247 2.477439 0.000000 4.138473 4.478661 5.216108 5.075336 2.938734 2.408092 2.487541 1.434629 2.839829 1.396695 0.000000 6.150152 6.825182 6.829925 6.996676 1.392695 4.260819 2.498024 1.452261 3.805198 3.811092 2.530658 0.000000 5.312748 6.538745 5.349281 6.123469 4.268474 3.743389 1.430635 2.504730 2.488917 4.306286 3.801695 2.876099 0.000000 6.929839 7.814627 7.350372 7.737122 2.428725 5.080970 2.834087 2.469093 4.269062 4.943100 3.799489 1.412110 2.454659 0.000000 2.882884 4.103000 3.346348 1.421592 7.814082 3.507050 4.882267 5.602157 3.769033 4.436135 5.386382 6.882278 5.664859 7.414318 0.000000 6.575836 7.689364 6.714424 7.359300 3.735786 4.873167 2.441877 2.855805 3.757899 5.137763 4.289645 2.468827 1.397861 1.420751 6.884176 0.000000 3.439707 4.848383 3.193537 2.449060 8.578488 4.171961 5.238249 6.242053 4.077408 5.356455 6.260818 7.491473 5.744879 7.809365 1.424506 7.038080 0.000000 3.940984 5.036355 4.625297 2.483911 7.470060 4.035087 4.979828 5.521097 4.201458 4.680426 5.369701 6.630381 5.694467 7.143018 1.424619 6.730256 2.463167 0.000000 4.733671 6.201792 4.392386 3.738042 8.982192 5.132316 5.650436 6.745628 4.733408 6.302191 6.999903 7.832478 5.851856 7.936733 2.449817 7.041369 1.409087 2.826883 0.000000 5.122728 6.359806 5.530851 3.764753 7.973472 5.049793 5.451770 6.125825 4.873921 5.768823 6.252257 7.057182 5.843497 7.326988 2.456237 6.777240 2.836685 1.410595 2.448952 0.000000 5.450487 6.859040 5.437184 4.256899 8.712175 5.524065 5.763120 6.705224 5.107911 6.493688 7.008948 7.641220 5.912253 7.715833 2.836699 6.924029 2.455468 2.449502 1.417027 1.414981 0.000000 2.940335 4.418918 2.673370 3.852090 5.934233 2.162906 2.200101 3.485129 1.095382 3.463931 3.934737 4.693613 2.728788 4.917667 3.582951 4.119312 3.501762 4.216215 4.072370 4.729611 4.662135 0.000000 2.938317 2.615879 4.392605 3.888056 5.013605 2.186754 3.968772 3.476298 3.453784 1.094123 2.185316 4.712775 5.399296 5.933079 4.729578 6.212695 5.773519 5.022960 6.847955 6.253232 7.066806 4.345369 0.000000 4.977040 5.036939 6.169433 5.842654 2.637549 3.394997 3.489023 2.204806 3.935028 2.136797 1.095662 2.787188 4.702354 4.187140 6.242671 4.960467 7.222099 6.121621 7.974871 7.029949 7.901425 5.029592 2.486384 0.000000 5.372894 6.751458 5.103894 6.118076 5.362922 4.092409 2.187424 3.491713 2.713693 4.938011 4.673040 3.970548 1.094456 3.452004 5.530086 2.176029 5.339725 5.687616 5.314761 5.701698 5.510087 2.493721 6.007923 5.647258 0.000000 2.413066 2.782534 3.673180 1.036509 7.578150 3.289343 5.332191 5.591899 4.240169 3.672577 4.855645 6.935855 6.484451 7.814810 2.081213 7.617838 3.350662 2.618716 4.522555 4.016108 4.793584 4.480293 3.479144 5.466902 6.635834 0.000000 8.014287 8.856009 8.442796 8.795775 2.656326 6.154566 3.930689 3.464151 5.365700 5.924598 4.694623 2.170827 3.438713 1.096740 8.446407 2.180154 8.844994 8.093493 8.901552 8.200634 8.599843 5.995019 6.868549 4.904801 4.347088 8.837623 0.000000 7.476168 8.664649 7.459986 8.210729 4.600046 5.854901 3.439365 3.950988 4.649545 6.209872 5.384994 3.447869 2.164827 2.172637 7.622102 1.095392 7.629267 7.449811 7.467874 7.327074 7.325863 4.828870 7.290965 6.038355 2.512388 8.533571 2.488372 0.000000 3.244464 4.598719 2.578244 2.653030 9.050697 4.313876 5.570015 6.629555 4.276155 5.586969 6.601926 7.940371 6.092268 8.269085 2.175357 7.451877 1.093783 3.447645 2.188335 3.930123 3.454106 3.577447 5.944291 7.585185 5.616720 3.672436 9.332146 8.038747 0.000000 4.133318 4.950124 5.140329 2.725854 7.084735 4.068289 5.113643 5.362266 4.467847 4.376258 5.012939 6.424820 5.984877 7.100867 2.187481 6.906148 3.456791 1.097641 3.924406 2.179970 3.444984 4.733431 4.582045 5.607600 6.168542 2.423849 8.011961 7.709780 4.351104 0.000000 6.775058 6.988524 7.802626 7.586640 1.013913 5.015252 4.146411 2.709468 5.119168 3.983316 2.637016 2.115860 4.899148 3.361072 7.755465 4.576936 8.644056 7.432389 9.173468 8.082885 8.927169 6.166424 4.472451 1.989094 5.980751 7.252494 3.669107 5.510538 9.096267 6.933883 0.000000 7.983290 8.419188 8.805396 8.776936 1.015879 6.120892 4.589501 3.394473 5.855670 5.350977 3.954492 2.093571 4.841969 2.627391 8.727092 4.042726 9.458448 8.317700 9.777991 8.723275 9.443092 6.779696 6.017667 3.603809 5.920519 8.555293 2.415068 4.727748 9.955948 7.934045 1.737633 0.000000 5.419079 6.916179 4.772042 4.614750 9.726018 5.875981 6.242702 7.456861 5.341589 7.134947 7.816426 8.506535 6.263121 8.479567 3.440791 7.450865 2.168322 3.922483 1.095600 3.442041 2.181242 4.517582 7.718802 8.832049 5.562018 5.479231 9.424930 7.755341 2.517248 5.019989 9.981658 10.493866 0.000000 6.010908 7.162807 6.541678 4.651188 8.006377 5.742000 5.913921 6.429978 5.555560 6.276725 6.588680 7.193992 6.242708 7.434159 3.447533 6.995563 3.932316 2.172834 3.443531 1.095646 2.181207 5.534058 6.757793 7.261260 6.199519 4.724561 8.211108 7.506581 5.025686 2.505424 8.129764 8.679733 4.349780 0.000000 6.503590 7.939513 6.401449 5.351975 9.276629 6.473200 6.420024 7.388808 5.919664 7.430621 7.827730 8.188832 6.360264 8.106628 3.932029 7.250269 3.446262 3.441565 2.183807 2.180940 1.095350 5.433790 8.058568 8.710975 5.887302 5.872406 8.910910 7.508521 4.360035 4.349413 9.573868 9.931392 2.514668 2.513794 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:21,19,20,16,13,17,18,14,10,11,9,7,15,6,8,12,5,4,2,3,1/E:(2,3)(6,7)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s6s7;s6;s8s10;s5s8;s7;s12;s4;s13s14;s15;s15;s17;s18;s19s20;s9;s10;s11;s13;s4;s14;s16;s17;s18;s5;s5;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4034432 0.1940574 0.1566015 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= 12561 NPrTT= 64028 LenC2= 11014 LenP2D= 34795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.94D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1274.06160356435 -1274.22684720257 -0.165243638217 -1273.94033921929 0.286507983281 -1273.63359302035 0.306746198938 -1274.59533889346 -0.961745873106 -1273.74356803653 0.851770856928 -1274.64749695965 -0.903928923123 -1274.74029878881 -0.092801829162 -1274.74428927978 -0.003990490963 -1274.74493539037 -0.000646110596 -1274.74501934959 -0.000083959222 -1274.74503218293 -0.000012833334 -1274.74503598154 -0.000003798616 -1274.74520328949 -0.000167307945 -1274.74520297927 0.000000310217 -1274.74520337681 -0.000000397538 -1274.74520368142 -0.000000304614 -1274.74520383581 -0.000000154391 -1274.74520384228 -0.000000006468 -1274.74520384266 -0.000000000381 -1274.74520384275 -0.000000000092 -1274.74520384271 0.000000000041 -1274.74520384 22 1.269322638729e+03 -6.402090957742e+03 2.150392303517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062756. 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= 30381 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= 1.31D-14 1.00D-09 XBig12= 9.34D+02 1.72D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.40D+02 2.52D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.67D+00 1.27D-01. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.14D-03 3.05D-03. 89 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.23D-07 6.02D-05. 15 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.71D-11 3.78D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.60D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.695 8.752 253.698 20.337 -25.939 179.066 491.524 37.373 622.229 77.523 -107.695 444.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3254.400S 2017-12-17T08:35:33.000+01:00 -88.29426 -18.76729 -18.76675 -14.03452 -14.02815 -9.97177 -9.96028 -9.95516 -9.93758 -9.93734 -9.93522 -9.93494 -9.93395 -9.91935 -9.91910 -9.91723 -9.91463 -9.91459 -9.91419 -9.91013 -9.90853 -7.88559 -5.90569 -5.90324 -5.90296 -0.97331 -0.88341 -0.86373 -0.84713 -0.81071 -0.77066 -0.76359 -0.71951 -0.70075 -0.68485 -0.67225 -0.66604 -0.63111 -0.58836 -0.56962 -0.56142 -0.55895 -0.54373 -0.50779 -0.49691 -0.48307 -0.47575 -0.46358 -0.44741 -0.44322 -0.43604 -0.41453 -0.40830 -0.40685 -0.40008 -0.39467 -0.38620 -0.38255 -0.38222 -0.37570 -0.35704 -0.34077 -0.33236 -0.32726 -0.32708 -0.31771 -0.31297 -0.29320 -0.27420 -0.26039 -0.25407 -0.24626 -0.24232 -0.24098 -0.23703 -0.23369 -0.20104 -0.18356 -0.10900 -0.08767 -0.06956 -0.04636 -0.03920 -0.02111 -0.01410 0.00237 0.02042 0.03626 0.03746 0.06272 0.07462 0.09190 0.10013 0.10355 0.10796 0.11881 0.12026 0.12539 0.13461 0.13764 0.14423 0.15109 0.16683 0.16836 0.17181 0.19509 0.19760 0.20131 0.20709 0.22029 0.22520 0.22939 0.23665 0.23795 0.25425 0.26148 0.26650 0.27550 0.27886 0.28613 0.30148 0.31303 0.31358 0.31901 0.33100 0.33364 0.33805 0.34092 0.34429 0.34846 0.35173 0.35677 0.35951 0.36835 0.37354 0.37757 0.38130 0.38529 0.38929 0.39058 0.39278 0.39692 0.40039 0.40472 0.40963 0.41680 0.42580 0.43211 0.43728 0.43932 0.44518 0.46081 0.46826 0.47664 0.48625 0.49364 0.49942 0.50751 0.54926 0.56027 0.56129 0.56543 0.58303 0.59235 0.59953 0.60964 0.61105 0.61671 0.62430 0.63448 0.63835 0.65574 0.66791 0.68384 0.68912 0.69836 0.71076 0.73228 0.74335 0.74575 0.77355 0.79285 0.79919 0.82227 0.83430 0.84763 0.86303 0.88880 0.89761 0.90263 0.91253 0.92566 0.94749 0.95765 0.96182 0.96748 0.97906 0.99671 1.02318 1.03897 1.04578 1.06521 1.08400 1.10453 1.11761 1.14160 1.15086 1.16999 1.18012 1.22393 1.23978 1.24514 1.30245 1.33726 1.38424 1.41300 1.41952 1.44611 1.46508 1.47652 1.58178 5.07861 5.09629 5.13596 7.41206 22.24132 22.27676 22.46605 22.52692 22.54805 22.55358 22.56512 22.59980 22.62346 22.65396 22.66159 22.68445 22.72476 22.75233 22.75993 22.77820 31.47558 31.50306 41.43479 41.44512 191.65624 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.948271 -0.529457 -0.517314 -0.537402 -0.694913 -0.112891 0.441977 0.231717 -0.403423 -0.322619 -0.332289 0.342882 -0.484753 -0.435988 0.364233 -0.209734 -0.324308 -0.373417 -0.212525 -0.196023 -0.241394 0.288155 0.287080 0.206582 0.248737 0.284445 0.218724 0.227965 0.288694 0.224650 0.316908 0.315649 0.232433 0.228224 0.231125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N C C C C C C C C C C C C C C C C 0.948271 -0.529457 -0.517314 -0.252957 -0.062356 -0.112891 0.441977 0.231717 -0.115267 -0.035539 -0.125707 0.342882 -0.236017 -0.217264 0.364233 0.018231 -0.035614 -0.148767 0.019908 0.032201 -0.010270 0.00000 2.62667945e+00 1.87423242e+00 1.64670138e+00 2.74694554e+02 8.75241896e+00 2.53698127e+02 2.03369400e+01 -2.59389893e+01 1.79065730e+02 -3.4624 -2.3637 -0.0012 -0.0007 0.0002 6.9745 16.0264 22.1248 35.0529 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 15.6752 22.1067 35.0258 65.9940 94.0343 107.6475 113.2991 129.1532 188.1059 201.2936 210.4076 244.8616 251.4982 264.9697 299.2217 306.8469 360.3416 383.3405 403.2873 408.3076 420.5588 429.2738 440.3639 461.5521 483.3157 502.9128 505.5381 553.1750 562.0918 580.9003 596.8744 612.1183 642.3581 690.8623 703.7495 749.1573 760.6709 783.8012 791.4113 797.0702 819.1204 821.2988 826.2407 840.6604 869.4357 873.7316 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