Gaussian 09 GINC-KIMIK2025 CBGUSER 000277911 EM64L-G09RevD.01 25-Mar-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 224.1948999999999 0 1 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,10,11,6,4,5,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:32SO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s4s6;s1;s11;s11;s12;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22252.inp" -scrdir="/scratch/" chk=000277911.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 000277911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 14 14 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 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 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 2 2 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 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 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 2 3 5 11 5 10 27 7 8 9 10 17 18 19 20 21 22 23 24 25 26 12 13 14 28 15 29 16 30 16 31 32 1.4509 1.4394 1.7423 1.7218 1.3647 1.2986 1.0293 1.5407 1.5363 1.5403 1.5309 1.0956 1.0952 1.0942 1.0958 1.0971 1.0937 1.095 1.0965 1.0941 1.0967 1.3998 1.3985 1.397 1.0968 1.3989 1.0962 1.4001 1.0888 1.3984 1.0888 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 6 6 6 17 17 18 6 6 6 20 20 21 6 6 6 23 23 24 4 4 6 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 11 5 11 11 10 4 27 27 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 26 26 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 119.3404 101.4184 110.1154 109.4474 110.4812 104.7232 120.8024 113.6997 122.2478 122.0979 109.6761 110.2835 107.3882 109.6871 112.5078 107.2477 111.2264 111.0684 112.0589 107.3998 107.5966 107.2627 111.3156 111.1681 111.481 106.9692 107.9359 107.7682 111.1463 111.1494 112.1217 107.3244 107.3359 107.5302 120.2262 126.0264 113.747 119.5577 120.2264 120.2144 119.9379 120.0712 119.9902 119.8749 120.2419 119.883 119.8387 120.0326 120.1287 119.8801 119.9431 120.1768 120.2538 119.8357 119.9105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 5 5 10 10 5 5 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 9 1 1 13 13 1 1 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 11 11 11 11 11 11 5 5 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 27 4 27 4 27 12 13 12 13 12 13 1 27 6 26 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 26 4 26 4 26 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 173.4662 -22.1492 -59.56 104.8246 58.8939 -136.7216 -4.7232 174.838 -138.658 40.9032 103.5914 -76.8474 170.9827 6.5718 178.3367 -1.8996 -62.2065 57.3585 177.3079 176.8908 -63.5442 56.4052 60.3407 179.9057 -60.1449 59.8849 179.0321 -60.6987 -178.8526 -59.7054 60.5638 -59.5686 59.5786 179.8478 63.4345 -177.0949 -56.705 -57.4617 62.0089 -177.6011 -179.9279 -60.4573 59.9326 -122.3742 57.8346 -1.5983 178.6105 119.0974 -60.6938 179.3682 -0.347 -0.1931 -179.9083 -179.3987 0.7808 0.1596 -179.6608 0.1127 -179.8403 179.8281 -0.1248 -0.0461 179.8849 179.775 -0.294 0.0004 -179.9753 179.9533 -0.0224 -0.0337 179.9419 -179.9646 0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7951 LenP2D= 25469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.26D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00235 0.00246 0.00295 0.00399 0.00741 0.01081 0.01854 0.01877 0.02093 0.02099 0.02103 0.02107 0.02109 0.02111 0.02116 0.02203 0.02692 0.04615 0.04633 0.05270 0.05392 0.05454 0.05514 0.05554 0.05556 0.05604 0.05725 0.07971 0.10869 0.11190 0.12424 0.13256 0.14246 0.14966 0.15427 0.15847 0.15931 0.15997 0.16000 0.16000 0.16000 0.16002 0.16004 0.16006 0.16011 0.16032 0.16063 0.16109 0.16235 0.16327 0.18441 0.21971 0.22004 0.22224 0.23170 0.24518 0.25077 0.25167 0.26758 0.28620 0.28790 0.29063 0.29688 0.34027 0.34039 0.34092 0.34102 0.34133 0.34166 0.34210 0.34250 0.34285 0.34339 0.34391 0.34697 0.34932 0.34954 0.36265 0.41482 0.41895 0.42899 0.45700 0.45782 0.45807 0.47961 0.51027 0.53777 0.74453 0.98027 RFO step: Lambda=-3.47764736D-08. 1 2 3 0.00206391 0.00000183 0.00000000 0.00000092 0.00000003 0.00000003 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 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 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 3.07447 3.07217 3.64018 3.55354 2.61143 2.47484 1.97689 2.94695 2.92180 2.94391 2.87672 2.08776 2.08983 2.09099 2.08567 2.08649 2.08952 2.08960 2.08777 2.09139 2.10009 2.65246 2.65167 2.67212 2.06858 2.67266 2.06757 2.67485 2.06895 2.67399 2.06895 2.07006 2.12909 1.77920 1.92175 1.94924 1.89399 1.75199 2.10120 1.94097 1.84465 2.07896 1.92229 1.90525 1.88290 1.92309 1.94918 1.87989 1.93483 1.91833 1.94582 1.89124 1.88856 1.88341 1.93797 1.93686 1.91711 1.87603 1.89789 1.89679 1.91800 1.93739 1.94573 1.88901 1.88201 1.88988 2.13253 2.12873 2.02137 2.05474 2.05588 2.17232 2.04719 2.10413 2.13174 2.04655 2.10355 2.13301 2.09677 2.08769 2.09872 2.09754 2.08783 2.09781 2.10597 2.08805 2.08915 -2.99164 -0.71176 -0.69098 1.58890 1.31360 -2.68970 -0.33530 2.78366 -2.70638 0.41259 1.53084 -1.63338 2.71634 0.56536 3.06279 -0.04145 -1.01947 1.07091 -3.12465 -3.13305 -1.04267 1.04496 1.11201 -3.08079 -0.99317 1.05245 3.13793 -1.04744 -3.12786 -1.04238 1.05543 -1.03933 1.04615 -3.13923 1.04734 3.13636 -1.03828 -1.06575 1.02327 3.13182 3.08737 -1.10679 1.00176 -2.00614 1.10024 0.10867 -3.06813 2.22249 -0.95431 3.12132 -0.00364 0.00401 -3.12095 -3.12367 0.00573 -0.00638 3.12303 0.00265 -3.13702 3.12733 -0.01234 0.00208 -3.14011 -3.12710 0.01389 -0.00669 3.14147 3.13296 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-0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00102 0.00059 0.00102 0.00059 0.00111 0.00068 0.00138 0.00159 0.00129 0.00150 0.00125 0.00146 -0.00052 0.00009 0.00015 -0.00019 -0.00008 -0.00008 -0.00009 -0.00004 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00006 0.00007 0.00006 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00004 0.00004 0.00004 0.00010 0.00010 0.00010 0.00001 0.00002 0.00001 -0.00072 -0.00039 -0.00070 -0.00038 -0.00066 -0.00033 0.00015 0.00013 -0.00008 -0.00010 -0.00013 -0.00020 0.00010 0.00003 0.00004 0.00003 0.00006 0.00005 -0.00007 -0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00004 0.00000 0.00001 -0.00003 0.00007 0.00001 -0.00016 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00006 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00004 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0.00006 -0.00002 -0.00010 -0.00002 -0.00004 0.00004 0.00015 0.00005 0.00059 -0.00048 0.00012 0.00012 -0.00001 0.00003 0.00000 0.00006 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00004 -0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00012 -0.00011 -0.00011 -0.00006 0.00006 0.00008 -0.00016 -0.00011 -0.00021 -0.00004 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00005 0.00002 0.00009 -0.00011 0.00006 -0.00008 0.00002 0.00005 0.00001 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00115 0.00086 0.00119 0.00090 0.00128 0.00099 0.00178 0.00202 0.00165 0.00190 0.00165 0.00190 -0.00065 -0.00022 0.00013 -0.00009 0.00004 0.00003 0.00003 0.00008 0.00007 0.00008 0.00006 0.00006 0.00006 -0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00003 -0.00005 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00005 0.00003 0.00002 0.00004 0.00002 -0.00063 -0.00043 -0.00063 -0.00042 -0.00064 -0.00043 0.00018 0.00016 -0.00009 -0.00010 -0.00023 -0.00021 0.00003 0.00005 0.00007 0.00002 0.00008 0.00003 0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00005 0.00001 -0.00006 -0.00002 -0.00003 0.00001 3.07461 3.07222 3.64077 3.55306 2.61155 2.47496 1.97689 2.94699 2.92180 2.94397 2.87663 2.08775 2.08981 2.09097 2.08566 2.08647 2.08950 2.08958 2.08775 2.09137 2.10006 2.65249 2.65172 2.67209 2.06859 2.67262 2.06758 2.67483 2.06894 2.67397 2.06894 2.07005 2.12921 1.77909 1.92164 1.94918 1.89405 1.75207 2.10104 1.94086 1.84444 2.07891 1.92227 1.90524 1.88293 1.92307 1.94919 1.87989 1.93484 1.91831 1.94579 1.89124 1.88857 1.88343 1.93793 1.93685 1.91711 1.87606 1.89789 1.89679 1.91799 1.93738 1.94571 1.88903 1.88203 1.88988 2.13250 2.12871 2.02142 2.05476 2.05597 2.17221 2.04725 2.10405 2.13176 2.04660 2.10357 2.13295 2.09678 2.08767 2.09873 2.09755 2.08782 2.09782 2.10594 2.08807 2.08915 -2.99049 -0.71090 -0.68979 1.58979 1.31488 -2.68872 -0.33352 2.78568 -2.70472 0.41448 1.53249 -1.63149 2.71570 0.56514 3.06292 -0.04154 -1.01944 1.07094 -3.12462 -3.13297 -1.04259 1.04503 1.11207 -3.08074 -0.99311 1.05244 3.13794 -1.04743 -3.12791 -1.04241 1.05540 -1.03938 1.04612 -3.13926 1.04732 3.13636 -1.03830 -1.06572 1.02332 3.13185 3.08739 -1.10675 1.00178 -2.00678 1.09982 0.10804 -3.06855 2.22185 -0.95474 3.12150 -0.00347 0.00393 -3.12105 -3.12391 0.00552 -0.00635 3.12308 0.00272 -3.13699 3.12741 -0.01230 0.00212 -3.14010 -3.12708 0.01388 -0.00670 3.14143 3.13301 -0.00205 0.00418 3.13924 -3.13678 -0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.008821 0.002064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.764634e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 2 3 5 11 5 10 27 7 8 9 10 17 18 19 20 21 22 23 24 25 26 12 13 14 28 15 29 16 30 16 31 32 1.6269 1.6257 1.9263 1.8805 1.3819 1.3096 1.0461 1.5595 1.5461 1.5578 1.5223 1.1048 1.1059 1.1065 1.1037 1.1041 1.1057 1.1058 1.1048 1.1067 1.1113 1.4036 1.4032 1.414 1.0946 1.4143 1.0941 1.4155 1.0948 1.415 1.0948 1.0954 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 6 6 6 17 17 18 6 6 6 20 20 21 6 6 6 23 23 24 4 4 6 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 11 5 11 11 10 4 27 27 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 26 26 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 121.988 101.9404 110.1083 111.6832 108.5175 100.3816 120.3898 111.2095 105.6906 119.1155 110.1391 109.1629 107.882 110.1847 111.6797 107.7095 110.8576 109.912 111.4873 108.3598 108.2062 107.9112 111.0378 110.9739 109.8424 107.4884 108.741 108.678 109.8933 111.0041 111.4824 108.2321 107.8314 108.282 122.1851 121.967 115.8159 117.7281 117.7932 124.4648 117.2955 120.5576 122.1397 117.2588 120.5246 122.2128 120.1364 119.6158 120.2478 120.18 119.6241 120.1959 120.663 119.6367 119.6993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 5 5 10 10 5 5 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 9 1 1 13 13 1 1 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 11 11 11 11 11 11 5 5 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 27 4 27 4 27 12 13 12 13 12 13 1 27 6 26 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 26 4 26 4 26 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -171.4084 -40.781 -39.5902 91.0372 75.2639 -154.1087 -19.2111 159.4922 -155.0639 23.6394 87.7106 -93.5861 155.635 32.3927 175.4849 -2.3746 -58.4116 61.3585 -179.0295 -179.5105 -59.7404 59.8716 63.7134 -176.5164 -56.9045 60.301 179.7904 -60.0141 -179.2131 -59.7237 60.4718 -59.5493 59.9401 -179.8644 60.008 179.7 -59.4888 -61.0632 58.6289 179.4401 176.8935 -63.4145 57.3967 -114.9436 63.0393 6.2264 -175.7907 127.3394 -54.6777 178.8387 -0.2084 0.23 -178.8171 -178.9732 0.3284 -0.3654 178.9362 0.1519 -179.7378 179.1829 -0.7068 0.1191 -179.9151 -179.1698 0.796 -0.3836 179.993 179.5055 -0.118 0.2431 179.8663 -179.7225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1948999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,10,11,6,4,5,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:32SO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s4s6;s1;s11;s11;s12;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450879 0.000000 1.439434 2.494732 0.000000 2.609442 3.709628 3.059133 0.000000 1.742276 2.478196 2.603355 1.364667 0.000000 5.039236 6.157168 5.222289 2.455940 3.726367 0.000000 6.041277 7.020632 6.479078 3.490497 4.607756 1.540660 0.000000 5.005502 6.319742 5.013415 2.788869 4.146584 1.536275 2.515480 0.000000 5.912067 7.001330 5.819406 3.464793 4.605696 1.540273 2.528117 2.515334 0.000000 3.841420 4.792455 4.229779 1.298555 2.315916 1.530947 2.475314 2.550419 2.472771 0.000000 1.721848 2.605404 2.602147 3.103025 2.743201 5.248037 6.036846 4.855215 6.413894 4.348051 0.000000 2.702273 2.916887 3.777532 4.219299 3.665864 6.319677 6.881444 5.990621 7.587311 5.372134 1.399830 0.000000 2.710184 3.892331 3.065551 3.181707 3.406220 4.830516 5.653230 4.061990 6.015651 4.327435 1.398516 2.426051 0.000000 4.002010 4.311355 4.938189 5.146193 4.841542 6.939136 7.335787 6.414104 8.311309 6.217626 2.421344 1.396972 2.800793 0.000000 4.008530 5.024253 4.418691 4.336864 4.648945 5.616589 6.197849 4.663506 6.906566 5.341287 2.421129 2.799783 1.398928 2.426720 0.000000 4.514008 5.189801 5.194858 5.192284 5.244281 6.627619 7.022510 5.834626 8.006778 6.202000 2.792221 2.420388 2.421123 1.400128 1.398436 0.000000 5.806432 6.728250 6.434376 3.459952 4.466645 2.190047 1.095624 2.789789 3.490611 2.726925 5.559029 6.236433 5.204780 6.565009 5.593633 6.266872 0.000000 6.956994 8.013567 7.292167 4.410500 5.610621 2.187712 1.095156 2.748203 2.812241 3.447603 6.843699 7.705926 6.286412 8.040125 6.691235 7.570390 1.765610 0.000000 6.443888 7.264885 6.949918 3.924055 4.847308 2.199376 1.094236 3.485285 2.769917 2.737096 6.631912 7.418032 6.434678 7.971045 7.064885 7.807125 1.767092 1.762938 0.000000 4.709717 5.999035 4.928501 2.750864 4.002536 2.187439 2.771198 1.095827 3.482160 2.816675 4.220433 5.222751 3.351748 5.492868 3.757900 4.854881 2.596430 3.089753 3.795576 0.000000 4.595982 5.984917 4.319055 2.729329 4.002015 2.186575 3.482477 1.097129 2.768048 2.815064 4.594267 5.867095 3.768959 6.390774 4.541189 5.823390 3.794001 3.770183 4.348350 1.762472 0.000000 6.071115 7.403343 6.004303 3.876369 5.237066 2.187893 2.779347 1.093695 2.778230 3.504227 5.830383 6.933409 4.905078 7.227070 5.311326 6.501562 3.162237 2.560962 3.780077 1.770641 1.769807 0.000000 6.840576 7.996654 6.684026 4.390110 5.609536 2.188260 2.812343 2.750034 1.095040 3.446125 7.196176 8.374058 6.631882 8.982990 7.385798 8.536359 3.827651 2.654051 3.146512 3.771925 3.088647 2.561874 0.000000 5.573139 6.694143 5.239563 3.415434 4.463774 2.189379 3.490946 2.787269 1.096470 2.724012 6.241870 7.512417 5.859960 8.325605 6.871940 8.041853 4.344823 3.826961 3.776397 3.790390 2.589370 3.157796 1.765345 0.000000 6.318155 7.242672 6.327321 3.898656 4.842459 2.199714 2.773023 3.485586 1.094109 2.733129 6.979170 8.083620 6.757811 8.887115 7.701194 8.713495 3.777524 3.151385 2.564693 4.349167 3.791655 3.780727 1.763572 1.766922 0.000000 4.360685 5.046577 4.848365 2.136376 2.657953 2.213300 2.741778 3.525264 2.761762 1.096670 5.070002 5.968487 5.255905 6.891516 6.284969 7.028650 3.073643 3.764195 2.547474 3.829135 3.838519 4.373683 3.779227 3.106538 2.567481 0.000000 2.451255 2.671477 3.298728 2.101060 1.029273 4.115927 4.860543 4.832877 4.832754 2.590494 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2.197640 1.105890 2.799031 2.773915 3.458928 7.280304 8.065268 7.006952 8.559775 7.578621 8.330251 1.792554 0.000000 6.555685 7.510807 6.975156 3.875948 4.767857 2.218196 1.106505 3.520166 2.799247 2.728659 6.933944 7.567791 7.013742 8.238442 7.735243 8.309931 1.791317 1.788857 0.000000 4.848293 6.350484 4.817907 2.721399 4.003766 2.198613 2.803058 1.103690 3.515837 2.803365 4.627290 5.634133 4.027330 6.062301 4.621377 5.614794 2.591812 3.168259 3.818966 0.000000 4.716011 6.242205 4.162025 2.803610 4.100451 2.198130 3.516718 1.104122 2.797451 2.805636 5.042986 6.287498 4.483692 6.961219 5.403941 6.577097 3.808940 3.813336 4.382232 1.780347 0.000000 6.221694 7.719328 5.885717 3.909473 5.289990 2.184905 2.783334 1.105726 2.787001 3.492123 6.282865 7.372401 5.636585 7.843415 6.255573 7.340041 3.125809 2.579655 3.806606 1.795816 1.795459 0.000000 7.003365 8.235570 6.674532 4.487030 5.706022 2.195889 2.775376 2.795712 1.105767 3.455693 7.653939 8.717996 7.382069 9.477548 8.276127 9.273354 3.791024 2.549108 3.138005 3.812741 3.156618 2.580631 0.000000 5.719749 6.883926 5.224733 3.576303 4.638597 2.209366 3.514558 2.792536 1.104802 2.769382 6.687286 7.837785 6.555098 8.777359 7.664154 8.695954 4.379733 3.791815 3.821279 3.809336 2.589767 3.135784 1.791015 0.000000 6.407037 7.370400 6.323170 3.955467 4.880315 2.216865 2.795695 3.519737 1.106715 2.727755 7.339241 8.279202 7.402034 9.212072 8.438681 9.278623 3.818445 3.130107 2.598496 4.381560 3.816428 3.807787 1.788020 1.792348 0.000000 4.416912 5.187108 4.879560 2.119257 2.609381 2.241845 2.834230 3.546163 2.763598 1.111321 5.337367 6.061251 5.753995 7.082343 6.822078 7.413345 3.225340 3.835243 2.613252 3.861244 3.828733 4.395744 3.784055 3.117336 2.537832 0.000000 2.427959 2.757062 3.353658 2.100209 1.046127 4.134362 4.967435 4.830637 4.807379 2.624484 3.778907 4.370247 4.668920 5.656311 5.886928 6.298800 4.977620 6.016163 4.940699 4.815759 4.708244 5.901836 5.883911 4.699123 4.780719 2.481857 0.000000 2.925545 2.669813 4.393751 4.639543 3.645111 6.990919 7.510966 6.985212 8.192671 5.777395 2.175018 1.094645 3.463130 2.201044 3.941176 3.457549 6.923505 8.496617 7.778764 6.319114 6.896211 8.020163 9.105251 8.149468 8.457970 6.090308 4.150910 0.000000 2.925978 4.429887 2.664476 3.434069 3.758629 5.039079 6.029190 4.153499 6.114086 4.587953 2.173849 3.462477 1.094113 3.941476 2.201613 3.457699 5.680627 6.652269 6.807665 3.570805 3.680590 4.979012 6.726472 5.838764 6.887966 5.542532 4.684296 4.345834 0.000000 4.996045 5.129949 6.188635 6.220453 5.619470 8.227758 8.487078 7.921916 9.635591 7.325448 3.404368 2.174458 3.942707 1.094841 3.450646 2.182551 7.656148 9.325677 8.914950 7.000210 7.982330 8.793328 10.383231 9.723051 10.042244 7.818323 6.348569 2.537561 5.036271 0.000000 4.997031 6.233035 5.107762 5.377489 5.692342 6.642411 7.201309 5.578095 7.937381 6.424228 3.403909 3.941873 2.174801 3.450371 1.094839 2.181584 6.546016 7.674461 8.075132 4.661584 5.442130 6.137375 8.368012 7.881626 8.755177 7.395789 6.708882 5.035999 2.538897 4.353612 0.000000 5.744148 6.479974 6.441627 6.496083 6.398642 8.068587 8.340198 7.330818 9.513345 7.575301 3.863879 3.441517 3.442239 2.176464 2.176731 1.095429 7.478369 8.951455 9.033459 6.306417 7.386039 7.988785 10.054349 9.596366 10.153425 8.347114 7.345743 4.363939 4.364709 2.508679 2.508404 0.000000 0.6789359 0.2625820 0.2211554 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7831 LenP2D= 24800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1084.88836545519 -1084.73099691633 0.157368538860 -1085.29226576549 -0.561268849165 -1085.31359778830 -0.021332022805 -1085.49661855795 -0.183020769651 -1085.51977721354 -0.023158655591 -1085.52374627515 -0.003969061614 -1085.52405325725 -0.000306982098 -1085.52408734021 -0.000034082957 -1085.52409065484 -0.000003314634 -1085.52424702365 -0.000156368812 -1085.52424729710 -0.000000273447 -1085.52424724777 0.000000049331 -1085.52424750301 -0.000000255239 -1085.52424751699 -0.000000013985 -1085.52424751804 -0.000000001042 -1085.52424751816 -0.000000000123 -1085.52424751817 -0.000000000016 -1085.52424751817 0.000000000005 -1085.52424752 19 1.082897215797e+03 -5.078832746202e+03 1.644818760785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.49733468e-01 -1.96319681e+00 4.96227026e-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 16 8 8 7 7 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 0.044922082 -0.092225352 0.047263333 -0.102325785 0.084623607 0.123707559 0.043444476 0.085557912 -0.168553387 0.003196163 -0.002488982 -0.000416032 0.031717760 -0.012804694 0.013080684 -0.003540450 0.002392923 0.001457591 0.000814454 -0.003117725 0.001534343 -0.005766956 0.002913330 -0.000948100 0.002720830 0.002397958 -0.002728397 0.008616587 -0.012466372 -0.013588798 -0.020185597 -0.057449458 -0.010433753 -0.005935943 0.011587619 0.015099802 0.014499377 0.004603593 -0.011968821 -0.005340338 -0.002808931 0.002475022 0.003053691 -0.002524450 -0.005255853 -0.005224755 -0.010495275 -0.001175187 -0.005629041 -0.003046595 0.001457017 0.004992833 -0.003511474 -0.004245537 0.003555517 0.004059681 0.006498693 -0.004598620 -0.003086206 0.002422396 -0.001356086 0.004224035 -0.002660629 0.007133612 -0.003996895 -0.001672101 0.004525754 -0.005332236 -0.002976362 -0.002687894 0.003902633 -0.003402747 0.003196067 0.002978316 0.007315304 -0.002291369 0.005938896 0.008016486 -0.009065196 0.003709097 0.000723333 0.001479684 0.000904437 -0.000921826 -0.001415429 0.000850139 0.001052051 -0.003070833 -0.000571725 0.002270753 0.001923843 -0.001747626 -0.002872098 -0.001358437 -0.002970181 -0.000554739 0.168553387 0.030739046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.59693316083 -1085.59694406257 -0.000010901738 -1085.59694276851 0.000001294056 -1085.59694420730 -0.000001438786 -1085.59694426356 -0.000000056260 -1085.59694426972 -0.000000006162 -1085.59694427224 -0.000000002513 -1085.59694427236 -0.000000000125 -1085.59694427234 0.000000000015 -1085.59694427 9 1.081147924146e+03 -4.970148476714e+03 1.592006095083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.298055 -18.770441 -18.769162 -14.063990 -14.048246 -9.964855 -9.946852 -9.938994 -9.938289 -9.934151 -9.933838 -9.933547 -9.929813 -9.892556 -9.892379 -9.881077 -7.889609 -5.909497 -5.907721 -5.906693 -0.979973 -0.930542 -0.883968 -0.809628 -0.775207 -0.728559 -0.713829 -0.705263 -0.635620 -0.623328 -0.618835 -0.581877 -0.575716 -0.550886 -0.510387 -0.497428 -0.471230 -0.457568 -0.437047 -0.434488 -0.415064 -0.413992 -0.404092 -0.398389 -0.393002 -0.384649 -0.360358 -0.353594 -0.345823 -0.340033 -0.338132 -0.331977 -0.321896 -0.312602 -0.295967 -0.294292 -0.267472 -0.259088 -0.254686 -0.251265 -0.245398 -0.243155 -0.233125 -0.211723 -0.102492 -0.080879 -0.063592 -0.048997 -0.026642 0.001418 0.015878 0.065330 0.076309 0.077992 0.095191 0.100805 0.111951 0.116811 0.117609 0.118825 0.125565 0.136967 0.142642 0.146182 0.156294 0.157506 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0.07676 -0.01037 -0.05296 -0.20345 0.24695 0.50829 -0.26874 -0.94118 0.09898 2.46764 0.30338 -0.30096 1.71536 -0.25881 0.34489 -2.07269 0.82408 0.24911 -0.62796 0.38689 0.11925 -0.77928 -0.13891 -0.18174 0.22917 -0.35011 -0.06970 -0.04416 0.07985 -0.41755 0.52110 0.49703 0.22034 0.03054 0.68146 -0.47846 -0.74939 -0.41870 -0.12376 -0.10845 0.04737 -0.45851 -0.36021 -2.42634 1.22929 -0.13413 -0.25491 -0.81325 0.11472 1.10366 2.79932 0.74749 0.27404 -0.58208 0.25257 -0.20471 2.23832 -0.44852 0.08011 0.04188 0.06009 0.00918 -0.14348 -0.08056 0.00432 -0.14120 -0.00457 -0.00584 0.01430 -0.00226 0.00759 0.00208 -0.00096 -0.04292 0.01087 -0.00938 0.00162 0.00589 -0.02659 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22731 0.97854 1.00426 1.15189 0.58432 1.79705 1.79731 1.79584 0.20963 0.20904 0.20841 0.69418 0.70387 0.69438 0.46822 0.46912 0.30421 1.13287 0.85888 0.98090 1.01634 1.10253 1.10986 1.04664 0.44060 0.43510 0.41524 1.13288 0.85887 0.98249 1.01615 1.16752 1.19935 0.88719 0.47224 0.47728 0.31939 1.15983 0.83025 0.89641 0.73762 0.92757 0.92145 1.03822 -0.02154 0.21318 0.23604 1.15974 0.83055 0.85997 0.89168 0.94215 1.02956 0.94267 0.23045 0.29922 0.31887 1.17440 0.81404 0.73215 0.47071 0.85382 0.84994 0.86189 0.00329 0.00173 -0.01213 1.17429 0.81428 0.72593 0.69975 0.91664 0.88152 0.89641 0.22902 0.17170 0.18149 1.17426 0.81427 0.72571 0.70745 0.91922 0.91564 0.87002 0.18605 0.22875 0.16160 1.17428 0.81429 0.72556 0.70248 0.87763 0.90064 0.91796 0.17080 0.19336 0.21944 1.17446 0.81410 0.76889 0.48895 0.85525 0.82541 0.88007 0.00643 0.21853 0.23636 1.17446 0.81390 0.75439 0.56343 0.85515 0.79195 0.92212 0.11226 0.01261 0.00918 1.17439 0.81407 0.75712 0.54394 0.82355 0.89292 0.89480 0.09451 0.07988 0.17727 1.17440 0.81406 0.75846 0.53998 0.85349 0.87475 0.88109 0.19522 0.01891 0.12249 1.17442 0.81416 0.75830 0.52060 0.84750 0.86919 0.88440 0.19339 0.03259 0.10714 1.17442 0.81416 0.75816 0.52158 0.83023 0.87865 0.89276 0.09915 0.08467 0.15300 1.17444 0.81417 0.75994 0.52720 0.83279 0.89773 0.86481 0.14264 0.16263 0.03997 0.51027 0.26164 0.51008 0.27271 0.51095 0.28092 0.50962 0.26569 0.50932 0.26297 0.51077 0.28920 0.50996 0.27196 0.51007 0.25998 0.51097 0.28278 0.51171 0.27714 0.48518 0.21569 0.50671 0.20769 0.50614 0.20830 0.51391 0.24407 0.51393 0.24404 0.51448 0.24804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O N N 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 0.961350 -0.538956 -0.513374 0.060992 -0.504881 0.250159 -0.691030 -0.702947 -0.696432 -0.268449 -0.009444 -0.252449 -0.232851 -0.201723 -0.206766 -0.216326 0.228089 0.217210 0.208132 0.224690 0.227719 0.200030 0.218077 0.229955 0.206251 0.211147 0.299132 0.285596 0.285559 0.242017 0.242034 0.237486 0.00000 7.60244391e-01 -1.88236514e+00 4.54522954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9323 -4.7845 1.1553 5.2877 -88.9622 -109.4647 -102.0980 15.3423 2.8764 6.4517 11.2128 -9.2898 -1.9230 15.3423 2.8764 6.4517 2.1137 -51.4312 -23.6919 3.4796 -46.4962 9.1053 1.5415 -12.3152 -11.7774 10.1308 -4647.7697 -1517.2922 -671.0894 71.6248 -167.8310 98.9761 -76.8286 -89.0385 -76.3313 -1006.1968 -890.7774 -361.7479 -43.3251 10.6072 30.3824 0 -1085.5969443 7.618E-9 2.272E-5 8.3364435,-6.9067048,-1.4297388,11.4066278,2.1385083,4.7967037 C01 [X(C11H16N2O2S1)] 0.7602444 -1.8823651 0.454523 @ -0.000021331 -0.000074022 -0.000061100 -0.000028423 0.000021060 0.000053113 0.000004127 0.000010546 -0.000000948 -0.000035927 -0.000041482 -0.000072989 0.000003062 0.000039618 0.000074191 -0.000031711 0.000014980 0.000016162 0.000006303 -0.000015292 0.000006618 0.000001903 0.000000019 -0.000009310 0.000018058 0.000013156 0.000004930 0.000074608 -0.000005610 0.000050779 0.000019809 0.000058343 0.000004841 -0.000008445 -0.000018952 -0.000015212 -0.000004554 -0.000009124 0.000001362 0.000004394 -0.000001212 -0.000014969 0.000005121 0.000008753 -0.000007151 0.000001951 0.000001795 -0.000017876 0.000003425 -0.000001031 -0.000007450 -0.000006057 0.000003800 -0.000001053 -0.000006882 -0.000008756 -0.000004527 0.000008440 0.000009903 -0.000002433 0.000006325 0.000007376 0.000007786 -0.000001392 0.000013098 0.000001167 -0.000004659 0.000008251 0.000012214 0.000001218 0.000001095 0.000020101 -0.000006419 -0.000004985 0.000008535 -0.000007592 -0.000007754 -0.000000279 -0.000006944 -0.000029393 0.000015074 -0.000003822 -0.000009991 -0.000002727 0.000004726 0.000008392 -0.000003728 0.000000659 -0.000008473 -0.000016965 0.000004980 0.000011815 -0.000015012 0.000005048 0.000004078 -0.000023143 224.1948999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,10,11,6,4,5,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:32SO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s4s6;s1;s11;s11;s12;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000277911 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,10,11,6,4,5,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:32SO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s4s6;s1;s11;s11;s12;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28323.inp" -scrdir="/scratch/" chk=000277911-Freq.chk nprocshared=4 mem=3GB #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 000277911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 14 14 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 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 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 2 2 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 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| 0.000235 0.000070 0.083415 0.030419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.125143e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.3975427611 200 460 200 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,10,11,6,4,5,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:32SO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s4s6;s1;s11;s11;s12;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626938 0.000000 1.625722 2.844675 0.000000 2.747070 3.985217 3.178753 0.000000 1.926301 2.766653 2.944100 1.381909 0.000000 5.174736 6.425386 5.194395 2.481200 3.754044 0.000000 6.206330 7.350779 6.498277 3.478747 4.588428 1.559461 0.000000 5.139717 6.620201 4.897728 2.813645 4.192213 1.546149 2.546138 0.000000 6.047810 7.205394 5.804951 3.561252 4.698103 1.557850 2.540422 2.545522 0.000000 3.963846 5.040385 4.271064 1.309629 2.335781 1.522293 2.491420 2.539084 2.487379 0.000000 1.880454 2.878652 2.849721 3.393312 2.924424 5.644752 6.415697 5.285180 6.837886 4.682883 0.000000 2.821774 3.139842 4.085961 4.352203 3.639214 6.607560 7.153222 6.385312 7.881655 5.559762 1.403623 0.000000 2.822377 4.123204 3.117734 3.658853 3.705460 5.500248 6.302168 4.770367 6.718497 4.886229 1.403205 2.483607 0.000000 4.135124 4.536719 5.218162 5.339113 4.843579 7.357016 7.737929 6.963801 8.741573 6.497459 2.406238 1.414028 2.847891 0.000000 4.135477 5.259034 4.508434 4.794843 4.891893 6.389280 6.964271 5.534624 7.718243 5.935339 2.405651 2.847049 1.414309 2.459415 0.000000 4.648747 5.422551 5.385232 5.519276 5.359482 7.255148 7.646198 6.586621 8.663653 6.655356 2.768451 2.452097 2.452484 1.415468 1.415013 0.000000 6.003490 7.142957 6.478738 3.431361 4.444144 2.208925 1.104797 2.789092 3.513086 2.774452 5.919456 6.520654 5.794883 6.963389 6.293103 6.852850 0.000000 7.142916 8.364761 7.289667 4.422920 5.616710 2.197640 1.105890 2.799030 2.773915 3.458927 7.280304 8.065267 7.006951 8.559775 7.578620 8.330251 1.792554 0.000000 6.555684 7.510807 6.975156 3.875947 4.767856 2.218196 1.106505 3.520165 2.799246 2.728659 6.933944 7.567790 7.013741 8.238442 7.735242 8.309931 1.791317 1.788857 0.000000 4.848293 6.350483 4.817907 2.721398 4.003766 2.198612 2.803059 1.103690 3.515837 2.803365 4.627290 5.634133 4.027329 6.062302 4.621377 5.614794 2.591812 3.168258 3.818966 0.000000 4.716011 6.242206 4.162025 2.803609 4.100451 2.198130 3.516718 1.104122 2.797451 2.805635 5.042987 6.287498 4.483692 6.961219 5.403941 6.577097 3.808939 3.813335 4.382231 1.780346 0.000000 6.221694 7.719328 5.885717 3.909472 5.289989 2.184905 2.783334 1.105726 2.787001 3.492122 6.282865 7.372400 5.636584 7.843415 6.255572 7.340041 3.125809 2.579655 3.806606 1.795816 1.795458 0.000000 7.003366 8.235571 6.674533 4.487030 5.706022 2.195889 2.775375 2.795712 1.105767 3.455693 7.653940 8.717996 7.382069 9.477549 8.276127 9.273354 3.791024 2.549108 3.138004 3.812741 3.156618 2.580631 0.000000 5.719748 6.883926 5.224734 3.576303 4.638596 2.209366 3.514558 2.792536 1.104802 2.769382 6.687285 7.837785 6.555097 8.777359 7.664153 8.695954 4.379733 3.791815 3.821279 3.809335 2.589766 3.135783 1.791016 0.000000 6.407037 7.370400 6.323171 3.955467 4.880315 2.216866 2.795694 3.519737 1.106715 2.727755 7.339242 8.279202 7.402034 9.212072 8.438681 9.278624 3.818445 3.130107 2.598495 4.381560 3.816428 3.807787 1.788021 1.792349 0.000000 4.416911 5.187108 4.879560 2.119257 2.609380 2.241845 2.834229 3.546162 2.763598 1.111321 5.337367 6.061250 5.753994 7.082343 6.822077 7.413345 3.225340 3.835243 2.613252 3.861243 3.828733 4.395744 3.784055 3.117336 2.537832 0.000000 2.427958 2.757062 3.353659 2.100210 1.046127 4.134362 4.967436 4.830637 4.807379 2.624485 3.778907 4.370246 4.668919 5.656311 5.886927 6.298800 4.977621 6.016164 4.940700 4.815759 4.708244 5.901836 5.883912 4.699123 4.780719 2.481857 0.000000 2.925544 2.669813 4.393751 4.639543 3.645111 6.990919 7.510967 6.985212 8.192671 5.777395 2.175018 1.094645 3.463129 2.201044 3.941176 3.457549 6.923505 8.496616 7.778764 6.319114 6.896211 8.020163 9.105251 8.149468 8.457970 6.090307 4.150909 0.000000 2.925978 4.429886 2.664476 3.434069 3.758629 5.039079 6.029191 4.153499 6.114086 4.587953 2.173849 3.462477 1.094113 3.941476 2.201612 3.457699 5.680627 6.652269 6.807664 3.570805 3.680591 4.979012 6.726473 5.838764 6.887966 5.542532 4.684296 4.345833 0.000000 4.996046 5.129949 6.188635 6.220453 5.619470 8.227758 8.487078 7.921916 9.635591 7.325448 3.404368 2.174459 3.942707 1.094840 3.450646 2.182551 7.656148 9.325677 8.914950 7.000210 7.982331 8.793328 10.383231 9.723051 10.042244 7.818323 6.348569 2.537562 5.036271 0.000000 4.997031 6.233035 5.107762 5.377489 5.692342 6.642410 7.201309 5.578094 7.937381 6.424228 3.403909 3.941873 2.174801 3.450371 1.094840 2.181584 6.546015 7.674460 8.075131 4.661583 5.442130 6.137374 8.368012 7.881625 8.755177 7.395789 6.708882 5.035999 2.538897 4.353612 0.000000 5.744148 6.479973 6.441627 6.496082 6.398642 8.068586 8.340198 7.330818 9.513344 7.575301 3.863879 3.441517 3.442239 2.176464 2.176731 1.095429 7.478368 8.951455 9.033459 6.306417 7.386038 7.988784 10.054349 9.596365 10.153424 8.347113 7.345743 4.363940 4.364708 2.508679 2.508404 0.000000 C11H16N2O2S 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 0 224.1948999999999 AuxInfo=1/0/N:7,8,9,16,14,15,12,13,10,11,6,4,5,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:32SO1O1N2NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s6;s4s6;s1;s11;s11;s12;s13;s14s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6789360 0.2625820 0.2211554 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7831 LenP2D= 24800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1084.92878763871 -1084.36562240213 0.563165236588 -1084.93965582938 -0.574033427255 -1085.19029015278 -0.250634323402 -1085.44588190982 -0.255591757033 -1085.51616529914 -0.070283389323 -1085.58927565454 -0.073110355402 -1085.59435650581 -0.005080851274 -1085.59655387925 -0.002197373434 -1085.59688768851 -0.000333809259 -1085.59691968743 -0.000031998922 -1085.59692489059 -0.000005203159 -1085.59695127331 -0.000026382718 -1085.59695062773 0.000000645578 -1085.59695144340 -0.000000815674 -1085.59695155347 -0.000000110071 -1085.59695163164 -0.000000078166 -1085.59695164504 -0.000000013398 -1085.59695164536 -0.000000000321 -1085.59695164546 -0.000000000107 -1085.59695164544 0.000000000020 -1085.59695165 21 1.081147780208e+03 -4.970148301937e+03 1.592006027322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084761. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 4.23D+02 1.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 2.25D+02 2.82D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 5.76D-01 1.32D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 2.58D-04 1.82D-03. 62 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 4.97D-08 2.87D-05. 7 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 5.07D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 9.67D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.209 -5.932 167.784 11.668 10.531 136.605 364.251 15.830 325.584 44.299 34.650 319.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1714.600S 2018-03-26T00:09:21.000+02:00 -88.29806 -18.77044 -18.76917 -14.06399 -14.04825 -9.96485 -9.94686 -9.93899 -9.93829 -9.93415 -9.93384 -9.93355 -9.92981 -9.89255 -9.89239 -9.88108 -7.88961 -5.90950 -5.90772 -5.90669 -0.97997 -0.93054 -0.88397 -0.80963 -0.77521 -0.72856 -0.71383 -0.70526 -0.63562 -0.62334 -0.61884 -0.58188 -0.57571 -0.55088 -0.51039 -0.49743 -0.47123 -0.45757 -0.43705 -0.43449 -0.41506 -0.41399 -0.40409 -0.39839 -0.39300 -0.38465 -0.36036 -0.35359 -0.34582 -0.34004 -0.33814 -0.33197 -0.32190 -0.31260 -0.29597 -0.29430 -0.26747 -0.25909 -0.25469 -0.25127 -0.24540 -0.24316 -0.23313 -0.21172 -0.10249 -0.08088 -0.06359 -0.04900 -0.02664 0.00142 0.01586 0.06532 0.07631 0.07799 0.09519 0.10080 0.11195 0.11681 0.11760 0.11882 0.12556 0.13696 0.14264 0.14618 0.15628 0.15749 0.16690 0.16844 0.17586 0.19764 0.20232 0.20702 0.20936 0.22598 0.23291 0.23438 0.24352 0.25294 0.25818 0.27928 0.28570 0.29343 0.30063 0.30726 0.31208 0.32444 0.33154 0.33263 0.34565 0.35794 0.35893 0.36565 0.37070 0.37657 0.38027 0.38356 0.38606 0.38970 0.40441 0.42254 0.42483 0.44288 0.44464 0.45281 0.46594 0.47181 0.48000 0.49479 0.51394 0.51547 0.56597 0.56673 0.57506 0.59327 0.60090 0.62291 0.62947 0.63574 0.64533 0.66229 0.68892 0.70297 0.72069 0.73590 0.76363 0.77141 0.79851 0.82453 0.83758 0.87545 0.88434 0.90087 0.90807 0.93259 0.94500 0.96194 0.96966 0.98100 1.00584 1.02222 1.02989 1.05092 1.06363 1.07757 1.10423 1.12262 1.13060 1.14387 1.15548 1.17824 1.19563 1.23962 1.26030 1.28595 1.30574 1.34637 1.41178 1.46561 1.47445 1.55504 5.06635 5.07376 5.13402 7.38856 22.25608 22.45327 22.50591 22.52962 22.58299 22.61072 22.62256 22.64055 22.64873 22.66995 22.74748 31.37985 31.48956 41.42745 41.44203 191.62829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O N N 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 0.961335 -0.538924 -0.513367 0.061012 -0.504860 0.250129 -0.691082 -0.702990 -0.696520 -0.268480 -0.009377 -0.252544 -0.232920 -0.201652 -0.206775 -0.216366 0.228097 0.217222 0.208140 0.224705 0.227735 0.200053 0.218102 0.229996 0.206278 0.211209 0.299136 0.285628 0.285561 0.241982 0.242037 0.237502 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 S O O N N C C C C C C C C C C C 0.961335 -0.538924 -0.513367 0.061012 -0.205725 0.250129 -0.037623 -0.050497 -0.042144 -0.057271 -0.009377 0.033084 0.052640 0.040330 0.035263 0.021137 0.00000 7.48331463e-01 1.74116727e+00 -8.58126222e-01 2.15209316e+02 -5.93154525e+00 1.67784127e+02 1.16683631e+01 1.05311723e+01 1.36605363e+02 -8.9294 0.0016 0.0016 0.0021 3.4794 5.5306 18.9892 26.9880 30.6538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7136 26.8741 30.2732 58.7682 77.9028 114.6584 144.4643 163.1899 176.8997 192.4378 206.2318 241.9940 251.0939 257.9097 264.1547 292.6783 331.5968 339.6319 349.4123 379.3311 391.5194 404.2949 424.7887 464.7292 491.1772 501.2298 560.6657 602.3281 655.3696 688.9535 733.3723 761.7938 791.1252 814.1559 850.7040 896.5979 922.2728 924.9170 935.5482 939.0077 950.1722 953.1415 977.5119 984.5225 1002.9160 1005.4604 1009.4855 1018.0113 1033.4554 1050.9569 1078.2059 1173.4809 1178.1260 1202.1823 1207.3290 1272.2033 1289.7312 1304.6409 1366.1725 1371.7464 1376.7674 1384.4477 1403.3048 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