Gaussian 09 GINC-KIMIK2072 CBGUSER 000291998 EM64L-G09RevD.01 10-Apr-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 290.2297999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,16,13,10,14,15,11,8,7,9,12,6,2,3,4,5,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:32SO1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s6;s7;s6;s8;s1s10;s2s8;s7;s9s12;s9;s11s13;s15;s15;s17;s18;s19s20;s6;s10;s13;s14;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5992.inp" -scrdir="/scratch/" chk=000291998.chk nprocshared=4 mem=3GB #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 000291998 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 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 3 4 5 11 12 32 7 9 22 8 13 10 12 14 15 11 23 16 14 16 24 25 17 18 26 19 27 20 28 21 29 21 30 31 1.6903 1.4402 1.4384 1.7072 1.2153 0.968 1.4012 1.4169 1.0197 1.415 1.4212 1.4048 1.4873 1.3525 1.483 1.3928 1.1032 1.4128 1.47 1.3826 1.0873 1.0914 1.4026 1.4029 1.0996 1.3975 1.0909 1.3971 1.0899 1.3988 1.0901 1.3992 1.0899 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 7 7 9 6 6 8 7 7 10 6 6 14 8 8 11 1 1 10 2 2 8 7 7 16 9 9 12 9 9 17 11 11 13 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 3 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 4 5 11 5 11 11 32 9 22 22 8 13 13 10 12 12 14 15 15 11 23 23 10 16 16 8 14 14 16 24 24 12 25 25 17 18 18 13 26 26 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 103.2689 106.1919 100.5349 120.9049 112.7594 110.5557 116.0367 120.8625 119.994 119.1356 119.7847 119.6697 120.5454 119.0323 120.9309 120.0363 120.9876 114.8456 124.1666 120.484 118.205 121.31 120.9656 119.0471 119.9861 122.0744 123.1916 114.7338 119.0486 120.584 120.3673 122.6976 121.7031 115.5979 119.493 120.1726 120.3298 120.9032 119.2954 119.8003 119.6466 120.078 120.2749 119.6481 120.2455 120.0991 120.1312 119.8396 120.0288 120.1292 119.8791 119.9911 120.1139 119.9489 119.9367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 11 3 3 4 4 5 5 9 9 22 22 7 7 22 22 6 6 13 13 6 6 8 8 7 7 12 12 7 7 10 10 6 6 15 15 6 6 14 14 8 8 23 23 1 1 10 10 2 2 8 8 7 7 24 24 9 9 18 18 9 9 17 17 15 15 27 27 15 15 28 28 17 17 29 29 18 18 30 30 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 14 14 14 14 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 32 32 32 10 16 10 16 10 16 8 13 8 13 14 15 14 15 10 12 10 12 16 24 16 24 11 23 11 23 2 14 2 14 12 25 12 25 17 18 17 18 1 16 1 16 13 26 13 26 9 25 9 25 11 26 11 26 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31 32.1372 -96.0312 148.7618 -83.8181 95.7763 25.5228 -154.8828 164.3021 -16.1035 0.052 179.9171 179.024 -1.1108 0.1513 179.9725 -178.8295 0.9918 179.7955 -0.4699 -0.0685 179.6661 -179.9465 0.1496 -0.0824 -179.9863 0.1186 -179.5226 -179.6184 0.7404 -179.2019 0.6512 0.53 -179.6169 0.0756 -179.4743 -179.7283 0.7217 -113.6489 67.1264 66.1659 -113.0588 179.5718 -0.0188 -0.7983 179.6111 -179.7355 0.6478 -0.137 -179.7538 179.3917 -1.0328 -0.4595 179.1159 0.1852 179.8 -179.9108 -0.2959 -179.6113 0.1393 -0.3879 179.3627 179.4853 0.4683 0.2672 -178.7498 0.2069 179.9782 -179.5432 0.2281 0.0348 -179.6723 179.0533 -0.6538 0.0932 179.8466 -179.6776 0.0757 -0.215 -179.9684 179.4918 -0.2616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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= 11628 NPrTT= 59813 LenC2= 9618 LenP2D= 30877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.38D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00259 0.00734 0.01167 0.01520 0.01617 0.01674 0.01732 0.01816 0.01850 0.01899 0.01921 0.02006 0.02062 0.02068 0.02092 0.02101 0.02107 0.02108 0.02112 0.02114 0.02121 0.02124 0.02145 0.02157 0.02208 0.04236 0.10391 0.12605 0.14929 0.15500 0.15904 0.15954 0.15958 0.15994 0.15998 0.15999 0.16001 0.16007 0.16083 0.16669 0.18402 0.18892 0.21996 0.22012 0.22342 0.23245 0.23355 0.23648 0.24180 0.24497 0.24838 0.24906 0.25004 0.25088 0.25560 0.26704 0.33062 0.33276 0.33488 0.33802 0.34648 0.34707 0.34792 0.34805 0.34821 0.34872 0.35010 0.35217 0.36622 0.38890 0.40616 0.41673 0.41885 0.42309 0.42842 0.43928 0.44226 0.44478 0.45327 0.45779 0.45888 0.46010 0.47152 0.49171 0.52813 0.53940 0.72677 0.94745 0.99409 RFO step: Lambda=-1.56248597D-07. 1 2 3 0.00128025 0.00000155 0.00000000 0.00000141 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.51442 3.05454 3.05951 3.53096 2.41316 1.89279 2.63782 2.64294 1.93084 2.70165 2.69249 2.67591 2.82778 2.62122 2.80962 2.63372 2.07076 2.66994 2.76111 2.64666 2.07094 2.06426 2.68520 2.68872 2.06777 2.66427 2.06951 2.66698 2.07378 2.67368 2.06947 2.67146 2.06969 2.06954 1.89235 1.89503 1.67107 2.10516 1.94050 1.90914 1.87586 2.14458 2.07098 2.06492 2.07500 2.09995 2.10824 2.07969 2.10953 2.09391 2.09023 2.02989 2.16304 2.06473 2.06843 2.14997 2.07568 2.04535 2.16214 2.12643 2.15277 2.00396 2.09163 2.09898 2.09258 2.14291 2.09213 2.04747 2.09775 2.11191 2.07352 2.05992 2.09928 2.12384 2.10340 2.08617 2.09329 2.10424 2.10004 2.07736 2.09982 2.08829 2.09503 2.09750 2.08976 2.09582 2.08787 2.09793 2.09738 1.02731 -1.28889 3.02747 -1.52627 1.62246 0.43393 -2.70052 2.80190 -0.33256 -0.00592 3.13843 3.05523 -0.08360 0.00655 -3.12754 -3.05487 0.09423 -3.13832 -0.00709 0.00049 3.13172 3.13745 -0.00324 -0.00133 3.14117 -0.00326 -3.13433 -3.13458 0.01753 -3.13039 0.01812 0.00076 -3.13392 0.00636 -3.09447 3.13984 0.03902 -2.53230 0.60682 0.61715 -2.52692 -3.12673 0.00722 0.00382 3.13777 3.12605 0.00206 -0.00802 -3.13201 3.13070 -0.05068 -0.01792 3.08388 0.00481 3.12854 -3.13768 -0.01396 3.13876 0.02463 -0.00042 -3.11454 -3.13667 0.06522 0.00248 -3.07881 -0.00364 -3.13511 3.11037 -0.02110 -0.00050 -3.12684 3.08157 -0.04478 0.00562 -3.13922 3.13705 -0.00779 -0.00356 3.14128 3.12274 -0.01561 0.00012 0.00016 0.00001 -0.00019 0.00009 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00005 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00017 -0.00009 -0.00097 0.00025 0.00001 -0.00010 0.00008 0.00001 0.00011 -0.00003 -0.00014 -0.00015 0.00002 -0.00005 0.00012 0.00001 0.00003 -0.00010 -0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00015 0.00002 -0.00025 -0.00025 0.00001 0.00033 0.00012 0.00003 0.00005 -0.00009 0.00003 0.00005 -0.00008 0.00000 -0.00011 0.00011 -0.00006 -0.00003 0.00008 0.00016 0.00009 -0.00024 -0.00008 0.00031 -0.00023 -0.00003 -0.00012 0.00015 0.00004 0.00000 -0.00004 -0.00004 -0.00002 0.00006 0.00004 -0.00004 0.00000 0.00012 0.00005 -0.00017 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00006 0.00006 0.00001 -0.00005 0.00004 -0.00171 -0.00151 -0.00177 -0.00236 -0.00235 -0.00231 -0.00230 -0.00235 -0.00235 -0.00012 -0.00012 -0.00023 -0.00024 0.00010 0.00016 0.00021 0.00027 0.00000 -0.00006 0.00000 -0.00006 0.00014 -0.00004 0.00013 -0.00004 -0.00017 0.00001 -0.00011 0.00007 0.00024 0.00025 0.00018 0.00018 0.00011 0.00002 0.00004 -0.00005 -0.00022 -0.00029 -0.00016 -0.00023 0.00023 0.00022 0.00004 0.00003 -0.00010 0.00008 -0.00009 0.00009 -0.00026 -0.00018 -0.00027 -0.00019 -0.00009 -0.00027 0.00009 -0.00009 0.00015 -0.00005 0.00023 0.00002 0.00005 -0.00012 -0.00002 -0.00019 -0.00029 -0.00007 -0.00008 0.00013 -0.00012 0.00001 0.00005 0.00017 0.00014 0.00010 -0.00008 -0.00011 0.00006 0.00010 -0.00006 -0.00003 0.00025 0.00015 0.00006 -0.00020 -0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00006 0.00007 -0.00007 0.00003 -0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00006 0.00002 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00027 0.00018 0.00019 -0.00055 -0.00068 -0.00054 -0.00068 -0.00048 -0.00062 0.00009 0.00008 0.00022 0.00020 -0.00009 -0.00008 -0.00021 -0.00020 -0.00001 0.00002 0.00000 0.00004 -0.00018 0.00014 -0.00019 0.00012 0.00028 -0.00021 0.00025 -0.00024 -0.00008 -0.00013 -0.00005 -0.00009 -0.00003 0.00000 -0.00004 -0.00001 0.00012 0.00031 0.00013 0.00032 -0.00055 -0.00040 -0.00004 0.00011 0.00036 0.00014 0.00021 -0.00001 0.00009 0.00006 0.00013 0.00010 0.00009 0.00031 -0.00023 0.00000 -0.00024 0.00017 -0.00043 -0.00001 -0.00019 0.00009 0.00000 0.00028 0.00059 0.00020 0.00017 -0.00022 0.00026 0.00003 -0.00001 -0.00024 -0.00033 -0.00024 0.00007 0.00015 -0.00010 -0.00019 0.00013 0.00005 0.00061 0.00031 -0.00003 -0.00116 0.00023 -0.00002 -0.00007 0.00007 0.00000 0.00008 -0.00003 -0.00011 -0.00014 -0.00001 -0.00003 0.00011 0.00002 0.00003 -0.00008 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00019 -0.00003 -0.00030 -0.00018 -0.00006 0.00035 0.00007 0.00002 0.00006 -0.00008 0.00001 0.00005 -0.00006 -0.00001 -0.00009 0.00010 -0.00003 -0.00001 0.00004 0.00016 0.00007 -0.00023 -0.00007 0.00030 -0.00023 -0.00003 -0.00011 0.00014 0.00002 0.00002 -0.00005 -0.00005 -0.00001 0.00007 -0.00002 -0.00002 0.00003 0.00012 0.00008 -0.00020 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00144 -0.00133 -0.00158 -0.00290 -0.00304 -0.00285 -0.00298 -0.00283 -0.00297 -0.00003 -0.00005 -0.00002 -0.00003 0.00002 0.00009 0.00000 0.00007 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 0.00010 -0.00006 0.00008 0.00011 -0.00019 0.00014 -0.00017 0.00015 0.00012 0.00013 0.00009 0.00007 0.00002 0.00000 -0.00006 -0.00010 0.00002 -0.00003 0.00009 -0.00032 -0.00018 0.00000 0.00014 0.00026 0.00022 0.00012 0.00008 -0.00017 -0.00012 -0.00014 -0.00009 0.00000 0.00004 -0.00014 -0.00010 -0.00009 0.00012 -0.00020 0.00001 -0.00013 -0.00003 -0.00002 0.00008 0.00031 0.00013 0.00009 -0.00008 0.00014 0.00004 0.00004 -0.00007 -0.00018 -0.00014 -0.00001 0.00004 -0.00004 -0.00009 0.00007 0.00002 3.51503 3.05486 3.05948 3.52979 2.41339 1.89278 2.63776 2.64301 1.93085 2.70173 2.69246 2.67579 2.82764 2.62121 2.80959 2.63384 2.07078 2.66997 2.76102 2.64664 2.07093 2.06425 2.68519 2.68872 2.06777 2.66425 2.06950 2.66699 2.07377 2.67368 2.06946 2.67143 2.06968 2.06953 1.89254 1.89500 1.67077 2.10498 1.94044 1.90949 1.87592 2.14459 2.07104 2.06485 2.07501 2.10000 2.10818 2.07968 2.10945 2.09401 2.09020 2.02988 2.16308 2.06489 2.06850 2.14974 2.07560 2.04565 2.16191 2.12640 2.15266 2.00411 2.09165 2.09900 2.09253 2.14285 2.09211 2.04754 2.09773 2.11189 2.07356 2.06004 2.09936 2.12364 2.10337 2.08614 2.09334 2.10422 2.10002 2.07739 2.09982 2.08832 2.09500 2.09750 2.08975 2.09584 2.08789 2.09789 2.09740 1.02587 -1.29022 3.02589 -1.52917 1.61942 0.43109 -2.70351 2.79906 -0.33553 -0.00596 3.13839 3.05521 -0.08363 0.00656 -3.12746 -3.05487 0.09429 -3.13833 -0.00713 0.00050 3.13170 3.13741 -0.00314 -0.00138 3.14126 -0.00315 -3.13452 -3.13445 0.01737 -3.13023 0.01824 0.00088 -3.13383 0.00643 -3.09445 3.13984 0.03896 -2.53240 0.60684 0.61712 -2.52683 -3.12705 0.00705 0.00382 3.13791 3.12631 0.00228 -0.00790 -3.13193 3.13053 -0.05080 -0.01806 3.08380 0.00481 3.12858 -3.13782 -0.01405 3.13867 0.02476 -0.00062 -3.11453 -3.13680 0.06519 0.00246 -3.07873 -0.00334 -3.13498 3.11046 -0.02118 -0.00036 -3.12681 3.08160 -0.04484 0.00544 -3.13935 3.13704 -0.00775 -0.00359 3.14120 3.12280 -0.01559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000024 0.007862 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.839023e-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 1 1 1 1 2 3 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 3 4 5 11 12 32 7 9 22 8 13 10 12 14 15 11 23 16 14 16 24 25 17 18 26 19 27 20 28 21 29 21 30 31 1.8598 1.6164 1.619 1.8685 1.277 1.0016 1.3959 1.3986 1.0218 1.4296 1.4248 1.416 1.4964 1.3871 1.4868 1.3937 1.0958 1.4129 1.4611 1.4006 1.0959 1.0924 1.4209 1.4228 1.0942 1.4099 1.0951 1.4113 1.0974 1.4148 1.0951 1.4137 1.0952 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 1 7 7 9 6 6 8 7 7 10 6 6 14 8 8 11 1 1 10 2 2 8 7 7 16 9 9 12 9 9 17 11 11 13 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 3 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 4 5 11 5 11 11 32 9 22 22 8 13 13 10 12 12 14 15 15 11 23 23 10 16 16 8 14 14 16 24 24 12 25 25 17 18 18 13 26 26 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 108.4235 108.5772 95.7454 120.6165 111.1825 109.3856 107.4786 122.8752 118.6582 118.3114 118.8887 120.3181 120.793 119.1577 120.8674 119.9722 119.7612 116.3043 123.933 118.3003 118.5123 123.1844 118.9274 117.1898 123.8814 121.8357 123.3444 114.8186 119.8416 120.2626 119.8958 122.7794 119.87 117.3115 120.1923 121.0033 118.8042 118.0246 120.2801 121.6873 120.5157 119.5289 119.9367 120.5643 120.3233 119.0238 120.3107 119.6502 120.0365 120.1781 119.7347 120.0814 119.6263 120.2025 120.171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 11 3 3 4 4 5 5 9 9 22 22 7 7 22 22 6 6 13 13 6 6 8 8 7 7 12 12 7 7 10 10 6 6 15 15 6 6 14 14 8 8 23 23 1 1 10 10 2 2 8 8 7 7 24 24 9 9 18 18 9 9 17 17 15 15 27 27 15 15 28 28 17 17 29 29 18 18 30 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 11 11 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 14 14 14 14 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 32 32 32 10 16 10 16 10 16 8 13 8 13 14 15 14 15 10 12 10 12 16 24 16 24 11 23 11 23 2 14 2 14 12 25 12 25 17 18 17 18 1 16 1 16 13 26 13 26 9 25 9 25 11 26 11 26 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 58.8604 -73.848 173.4615 -87.4487 92.96 24.8626 -154.7287 160.5369 -19.0543 -0.3394 179.8191 175.0516 -4.79 0.3751 -179.1951 -175.031 5.3988 -179.8124 -0.4062 0.0284 179.4346 179.7625 -0.1855 -0.0759 179.976 -0.1868 -179.5837 -179.5984 1.0047 -179.3579 1.0384 0.0435 -179.5602 0.3642 -177.3 179.8998 2.2356 -145.0898 34.7683 35.3599 -144.782 -179.1482 0.4139 0.2186 179.7807 179.1096 0.1182 -0.4595 -179.4509 179.376 -2.9036 -1.0269 176.6935 0.2757 179.2521 -179.776 -0.7996 179.8375 1.4114 -0.0238 -178.4499 -179.7179 3.737 0.1422 -176.4029 -0.2087 -179.6284 178.211 -1.2088 -0.0287 -179.155 176.5609 -2.5654 0.3222 -179.8638 179.7397 -0.4464 -0.2037 179.9823 178.9195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2297999999998 AuxInfo=1/0/N:21,19,20,17,18,16,13,10,14,15,11,8,7,9,12,6,2,3,4,5,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:32SO1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s6;s7;s6;s8;s1s10;s2s8;s7;s9s12;s9;s11s13;s15;s15;s17;s18;s19s20;s6;s10;s13;s14;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.361588 0.000000 1.690294 5.721509 0.000000 1.440153 5.181116 2.459385 0.000000 1.438430 6.639807 2.506427 2.504214 0.000000 5.906482 4.091470 6.431110 6.616762 6.534608 0.000000 4.505304 3.634982 5.090119 5.249198 5.174174 1.401214 0.000000 4.007080 2.368318 4.563667 4.424126 5.006623 2.436269 1.414995 0.000000 6.750499 3.585870 7.216619 7.240542 7.566809 1.416903 2.451110 2.830969 0.000000 2.702125 2.842017 3.351010 3.035420 3.862134 3.711458 2.430052 1.404829 4.235655 0.000000 1.707211 4.233249 2.612827 2.625057 2.590007 4.199567 2.798356 2.428740 5.074295 1.392832 0.000000 5.204060 1.215332 5.642054 5.327158 6.339050 2.876168 2.525445 1.487331 2.477540 2.505481 3.787569 0.000000 3.986036 4.828929 4.635606 5.025236 4.296807 2.440195 1.421165 2.462911 3.745066 2.819033 2.431811 3.830003 0.000000 6.474699 2.365191 6.901368 6.723308 7.491091 2.410396 2.832350 2.490536 1.352465 3.792177 4.918473 1.470035 4.252898 0.000000 8.181937 4.870192 8.626174 8.711772 8.923925 2.443877 3.755776 4.308983 1.482961 5.712378 6.488481 3.866351 4.880009 2.506210 0.000000 2.693060 5.048539 3.464386 3.868264 2.922781 3.694371 2.416453 2.811618 4.867502 2.429573 1.412769 4.298928 1.382558 5.094530 6.128942 0.000000 9.043563 5.447636 9.266460 9.585565 9.853266 3.474136 4.719116 5.172217 2.492925 6.550809 7.376077 4.578500 5.834827 3.200225 1.402642 7.058623 0.000000 8.848455 5.823313 9.488930 9.382497 9.453828 3.107952 4.429520 5.131311 2.501744 6.495922 7.159060 4.815834 5.376051 3.531993 1.402930 6.668485 2.433724 0.000000 10.388827 6.770335 10.625787 10.953469 11.144510 4.668359 5.990935 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10.335047 7.742269 8.460270 6.305234 3.940603 9.831222 3.442285 3.441343 2.181766 2.180371 1.095151 5.848438 10.307557 8.203993 6.099838 10.602757 4.345157 4.337486 2.513947 2.513086 0.000000 2.362390 6.621607 1.001622 2.980899 3.100839 7.500771 6.168716 5.611070 8.287093 4.352930 3.661922 6.638904 5.678798 7.922047 9.705937 4.456112 10.515402 10.434447 11.869646 11.799133 12.463732 8.029577 4.279407 6.459751 8.764726 4.410526 10.181740 10.068994 12.549596 12.434581 13.534742 0.000000 0.8684186 0.1119869 0.1029780 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= 224 224 224 225 225 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59813 LenC2= 9548 LenP2D= 30528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.15D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 224 224 224 224 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1329.77162429439 -1329.16232808182 0.609296212570 -1329.87253390083 -0.710205819013 -1327.54412568862 2.328408212209 -1330.37291392505 -2.828788236430 -1330.37624714354 -0.003333218495 -1330.42198276841 -0.045735624868 -1330.42332167380 -0.001338905390 -1330.42384111699 -0.000519443183 -1330.42388945811 -0.000048341128 -1330.42389580676 -0.000006348647 -1330.42389708830 -0.000001281536 -1330.42386819825 0.000028890048 -1330.42387579837 -0.000007600121 -1330.42387334721 0.000002451158 -1330.42387611247 -0.000002765255 -1330.42387620299 -0.000000090520 -1330.42387620590 -0.000000002913 -1330.42387620597 -0.000000000065 -1330.42387620597 -0.000000000007 -1330.42387620598 -0.000000000006 -1330.42387621 21 1.327122767592e+03 -6.491676481866e+03 2.148957607728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35740254e+00 1.87869649e+00 2.92032309e-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 8 8 7 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 -0.065444747 0.003317929 0.080759910 0.031304234 -0.078495412 0.009612829 -0.018285151 0.019585008 0.058168390 0.054375252 -0.176915146 -0.067516488 0.078525676 0.159742456 -0.074327005 0.003553122 -0.017602794 0.000215633 -0.011880663 0.013718027 -0.001740781 0.000257684 0.001359192 -0.001292218 -0.002610536 0.032499302 -0.003986459 0.007449838 -0.012828218 0.002537751 -0.066388980 0.008680080 -0.000069888 -0.030768507 0.065358732 -0.007693855 -0.006414681 -0.005100184 0.000223394 0.011938070 -0.022024917 0.004348639 0.011036303 -0.004036411 0.001258087 0.014833208 0.013490314 -0.000769297 0.001093094 -0.004205436 0.007264679 0.003569355 0.004211814 -0.006503848 -0.006125403 -0.001878803 0.009324693 -0.005183537 0.004228484 -0.009277868 -0.011507222 0.002638806 -0.000262350 -0.000991106 0.000675226 0.000324385 -0.002572831 0.003288456 -0.000361682 -0.002221521 0.004750151 -0.000554185 -0.003099342 0.001250372 -0.000459476 -0.000642603 -0.002872389 0.000242384 0.002055728 -0.000726262 0.002080374 0.002502547 -0.000066996 -0.003294051 -0.001947350 -0.000341166 0.002888475 -0.001646592 0.001017971 -0.003159984 -0.003503570 0.000740525 -0.000085222 0.018740228 -0.013458710 0.002105034 0.176915146 0.034212271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1330.51039429191 -1330.51043285827 -0.000038566358 -1330.51042601131 0.000006846958 -1330.51043410200 -0.000008090692 -1330.51054581792 -0.000111715923 -1330.51055009724 -0.000004279319 -1330.51054429698 0.000005800266 -1330.51055117109 -0.000006874111 -1330.51055199670 -0.000000825608 -1330.51055200623 -0.000000009534 -1330.51055200671 -0.000000000478 -1330.51055200678 -0.000000000067 -1330.51055200677 0.000000000003 -1330.51055200678 -0.000000000009 -1330.51055201 14 1.325045487139e+03 -6.404146805119e+03 2.106799158526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.322075 -18.803152 -18.785983 -18.785301 -18.738065 -14.087054 -9.999498 -9.995963 -9.987270 -9.976682 -9.956873 -9.956602 -9.953049 -9.949435 -9.948851 -9.943763 -9.939454 -9.938957 -9.938165 -9.937358 -9.923872 -7.912564 -5.932143 -5.931232 -5.929712 -1.004792 -0.939558 -0.928004 -0.918706 -0.901721 -0.827654 -0.810943 -0.759870 -0.742672 -0.723731 -0.708975 -0.701208 -0.662347 -0.616482 -0.606254 -0.591192 -0.575101 -0.565964 -0.534825 -0.514469 -0.507944 -0.484228 -0.475840 -0.460988 -0.446683 -0.444131 -0.431405 -0.427374 -0.416607 -0.412323 -0.410520 -0.408791 -0.401774 -0.378789 -0.368910 -0.364958 -0.361168 -0.348138 -0.344252 -0.341302 -0.337340 -0.331537 -0.289529 -0.286937 -0.275728 -0.266258 -0.263825 -0.259752 -0.258514 -0.248717 -0.247175 -0.215215 -0.199706 -0.123079 -0.111083 -0.090703 -0.078706 -0.071494 -0.043012 -0.037787 -0.007485 0.011543 0.020793 0.025404 0.049085 0.063364 0.070618 0.081340 0.099728 0.103950 0.108338 0.114261 0.122905 0.130507 0.135893 0.138228 0.150545 0.164372 0.169448 0.175637 0.185770 0.187241 0.203655 0.214463 0.226702 0.227043 0.241582 0.245932 0.247348 0.259156 0.270395 0.271683 0.279084 0.287308 0.290777 0.307627 0.309285 0.310690 0.314875 0.320011 0.327810 0.334637 0.340371 0.342706 0.350146 0.355795 0.360197 0.365950 0.370026 0.372740 0.377402 0.380327 0.389798 0.394278 0.406385 0.411611 0.419170 0.430299 0.434792 0.443060 0.451935 0.454033 0.462352 0.475513 0.485494 0.501933 0.514940 0.518943 0.528452 0.537917 0.574912 0.581126 0.584882 0.590334 0.592204 0.596853 0.599350 0.606441 0.614650 0.625908 0.633145 0.637722 0.652794 0.666969 0.693115 0.708362 0.724546 0.754166 0.760885 0.781447 0.784042 0.791582 0.795890 0.811324 0.815527 0.840839 0.848078 0.863661 0.870314 0.883082 0.888586 0.902640 0.915861 0.941506 0.949622 0.963915 0.976908 1.002332 1.010326 1.030942 1.040507 1.062402 1.094994 1.106823 1.124612 1.129153 1.153496 1.175143 1.196064 1.235117 1.286914 1.294924 1.326112 1.332378 1.383466 1.406557 1.431204 1.462242 1.593749 1.691482 5.007672 5.047800 5.081158 7.320604 22.225674 22.371153 22.461540 22.499898 22.522395 22.540852 22.559483 22.580123 22.637369 22.643866 22.656573 22.686059 22.717052 22.745625 22.754024 31.469462 41.353097 41.410302 41.448054 41.566705 191.555469 121.098348 29.119337 29.118325 29.118357 29.117619 22.044414 15.954390 15.955065 15.955545 15.952532 15.954482 15.953944 15.954333 15.952784 15.952332 15.954647 15.955656 15.954447 15.955949 15.955762 15.952453 18.408017 17.470639 17.476595 17.477184 2.582698 2.072707 2.382194 2.776183 2.869387 1.561143 1.538720 1.682248 1.754623 1.749878 1.628928 1.658857 2.274177 1.673006 1.816875 1.675882 1.537928 1.644569 1.301435 1.427444 1.658967 1.575712 2.092858 1.617725 1.528682 1.450534 1.395252 1.416226 1.256665 1.536885 2.063535 1.516546 1.370641 1.703069 1.518304 1.559991 1.823409 1.199215 1.370505 1.558725 1.715539 1.589872 1.302553 2.174002 2.228460 2.012953 1.624094 1.143668 2.202608 1.455359 2.358776 1.755398 2.373976 3.095320 1.916688 1.858675 1.813056 1.386861 2.581444 1.761739 2.750051 2.950651 1.788019 1.659947 1.487825 1.606409 1.302886 1.436194 1.893426 1.289107 1.306622 1.275199 1.369656 1.710539 1.425401 1.682213 1.549353 1.152879 1.725102 1.098772 1.742861 1.114687 1.357419 1.226007 1.330762 1.476087 1.624237 1.411437 1.663267 1.675595 1.460450 1.442660 1.593273 1.942933 1.422368 1.551009 1.577804 1.699620 1.466414 2.062106 1.709048 1.734481 1.756067 1.741066 1.728252 1.588600 2.033815 1.502215 2.041522 2.085897 1.847354 1.840578 2.141660 2.118149 1.931954 1.992952 2.110422 2.248601 2.163875 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22732 0.97828 1.00458 1.16207 0.55033 1.79837 1.79657 1.79489 0.20901 0.20770 0.21017 0.71624 0.70953 0.66012 0.51161 0.26483 0.47050 1.13254 0.85916 0.97410 0.87117 1.29247 1.06739 1.00333 0.42997 0.25773 0.36216 1.13266 0.85919 0.96524 0.95927 1.07351 1.30902 0.95380 0.37170 0.56661 0.37643 1.13289 0.85884 0.98553 1.01218 1.22086 0.84344 1.18945 0.48796 0.29253 0.47058 1.13288 0.85886 0.98404 1.01092 1.18458 0.99490 1.07752 0.47147 0.37556 0.41441 1.15908 0.83116 0.82062 0.76096 0.97839 1.00156 1.15210 0.13329 0.20635 0.44576 1.17437 0.81384 0.76503 0.34186 0.82972 0.94753 0.80188 0.03881 -0.14643 0.16180 1.17432 0.81377 0.75126 0.48638 0.91687 0.89441 0.80624 -0.07894 -0.16542 0.20939 1.17441 0.81386 0.76683 0.34825 0.89221 0.88119 0.78946 -0.10601 -0.07160 0.20832 1.17437 0.81390 0.75436 0.59653 0.91959 0.95805 0.73716 0.05495 0.15594 0.17497 1.17440 0.81387 0.74474 0.62754 0.77153 0.94435 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0.47375 0.14305 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 O O N 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 0.986844 -0.250013 -0.567426 -0.494269 -0.505134 -0.489265 0.271600 0.191712 0.303079 -0.339819 -0.115704 0.137242 -0.380392 -0.439203 0.323947 -0.205158 -0.378476 -0.411148 -0.228911 -0.229035 -0.229352 0.329947 0.323292 0.247073 0.267061 0.289913 0.257746 0.236758 0.237919 0.235880 0.240087 0.383206 0.00000 -3.39439549e+00 2.33062716e+00 3.88948344e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6277 5.9239 0.0989 10.4661 -124.4930 -137.6661 -130.4159 0.9213 10.5670 -3.7659 6.3653 -6.8077 0.4424 0.9213 10.5670 -3.7659 -349.3687 69.3962 -13.1321 -76.3540 15.6255 103.4782 -48.5049 1.3872 -22.7302 26.0564 -10400.3160 -1327.5056 -493.5396 -70.1404 664.5935 100.5251 184.8514 65.1923 162.8917 -2227.7928 -1903.0593 -290.7026 -50.7021 33.8772 -3.7358 0 -1330.510552 3.706E-9 4.911E-5 4.7324588,-5.0613905,0.3289318,0.6849428,7.8562864,-2.7998678 C01 [X(C15H11N1O4S1)] -3.3943955 2.3306272 0.0388948 @ -0.000260267 0.000144475 -0.000076728 0.000035182 -0.000081457 0.000032357 0.000017514 0.000041137 0.000107927 0.000052152 -0.000147160 -0.000029057 0.000017681 -0.000003546 -0.000014485 0.000022244 0.000016423 0.000001752 -0.000014461 0.000022018 -0.000005519 0.000025725 -0.000048572 0.000022100 0.000002200 -0.000022751 0.000011486 -0.000055827 0.000003877 -0.000015686 0.000236671 -0.000003984 0.000013220 -0.000040380 0.000129294 -0.000037004 -0.000001583 0.000000663 -0.000006050 0.000005177 -0.000016793 0.000003314 -0.000020861 0.000007042 0.000004033 -0.000021437 -0.000021435 0.000009218 0.000006891 -0.000010184 -0.000003482 0.000007283 0.000002590 -0.000011986 -0.000001407 0.000010458 0.000003343 -0.000008033 -0.000011661 0.000000136 0.000009645 -0.000006682 -0.000007642 -0.000008884 -0.000004418 -0.000008394 0.000007634 0.000002081 0.000007674 0.000003163 -0.000002644 -0.000002389 -0.000002350 0.000006196 0.000004413 -0.000005621 0.000007088 -0.000004257 0.000004659 0.000003275 -0.000000772 0.000003324 -0.000010007 0.000002763 -0.000000998 0.000003378 -0.000002206 -0.000000024 -0.000007100 -0.000003608 0.000000452 -0.000004446 -0.000002269 -0.000015467 0.000002846 0.000007798 290.2297999999998 AuxInfo=1/0/N:21,19,20,17,18,16,13,10,14,15,11,8,7,9,12,6,2,3,4,5,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:32SO1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s6;s7;s6;s8;s1s10;s2s8;s7;s9s12;s9;s11s13;s15;s15;s17;s18;s19s20;s6;s10;s13;s14;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000291998 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2297999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,16,13,10,14,15,11,8,7,9,12,6,2,3,4,5,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:32SO1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s6;s7;s6;s8;s1s10;s2s8;s7;s9s12;s9;s11s13;s15;s15;s17;s18;s19s20;s6;s10;s13;s14;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6830.inp" -scrdir="/scratch/" chk=000291998-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 000291998 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 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 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| 0.000324 0.000061 0.051067 0.009072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.241744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.7915881934 240 560 240 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 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 0 290.2297999999998 AuxInfo=1/0/N:21,19,20,17,18,16,13,10,14,15,11,8,7,9,12,6,2,3,4,5,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:32SO1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s6;s7;s6;s8;s1s10;s2s8;s7;s9s12;s9;s11s13;s15;s15;s17;s18;s19s20;s6;s10;s13;s14;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.494395 0.000000 1.859750 5.876589 0.000000 1.616395 5.266040 2.823382 0.000000 1.619022 6.906528 2.828144 2.810617 0.000000 6.037499 4.149393 6.506943 6.798673 6.733503 0.000000 4.641641 3.711537 5.182655 5.447866 5.382641 1.395877 0.000000 4.137672 2.426074 4.682209 4.586894 5.238869 2.433223 1.429649 0.000000 6.893533 3.671184 7.316634 7.414614 7.784205 1.398583 2.454366 2.846775 0.000000 2.820101 2.880902 3.486755 3.193689 4.101217 3.721764 2.453915 1.416030 4.262568 0.000000 1.868501 4.271703 2.765089 2.878661 2.849697 4.169213 2.773408 2.412226 5.058426 1.393706 0.000000 5.337872 1.276990 5.773728 5.458048 6.584437 2.872432 2.545246 1.496398 2.500684 2.522205 3.787405 0.000000 4.117517 4.906154 4.710122 5.253190 4.480587 2.446731 1.424806 2.481849 3.747447 2.849000 2.411895 3.854601 0.000000 6.604299 2.411793 7.009998 6.853784 7.719199 2.409564 2.845001 2.491896 1.387092 3.801710 4.902758 1.461115 4.269275 0.000000 8.331565 4.948249 8.725302 8.890549 9.139112 2.451427 3.768361 4.329773 1.486789 5.744331 6.478246 3.887195 4.891424 2.537131 0.000000 2.810714 5.141360 3.540494 4.107967 3.097596 3.720727 2.444905 2.853647 4.898957 2.476714 1.412874 4.349999 1.400550 5.135044 6.166312 0.000000 9.328089 5.337531 9.557172 9.798961 10.264063 3.683039 4.907399 5.242434 2.520821 6.638975 7.510241 4.495024 6.104040 3.063040 1.420945 7.325487 0.000000 8.907823 6.113098 9.439904 9.576348 9.500525 2.934192 4.299987 5.154681 2.532625 6.523412 7.049318 4.982135 5.141891 3.750849 1.422812 6.501041 2.447795 0.000000 10.672933 6.710128 10.903079 11.179208 11.543491 4.851624 6.161780 6.610307 3.816943 8.016177 8.835752 5.891694 7.264566 4.446311 2.457909 8.550179 1.409870 2.822561 0.000000 10.309521 7.343493 10.801618 10.986570 10.872319 4.313107 5.692021 6.542807 3.826828 7.922556 8.449403 6.272856 6.479346 4.946958 2.461372 7.857408 2.825265 1.411305 2.444949 0.000000 11.121148 7.605257 11.474629 11.724570 11.824417 5.110399 6.496270 7.172680 4.332213 8.585466 9.256034 6.660921 7.430692 5.232675 2.845453 8.788657 2.450101 2.448697 1.414850 1.413676 0.000000 6.592050 5.168338 7.030143 7.505356 7.095881 1.021757 2.088174 3.353460 2.086978 4.536038 4.751105 3.891703 2.627845 3.321286 2.580743 4.019387 3.864000 2.617335 4.822042 3.897590 4.840625 0.000000 2.984988 2.543543 3.570896 2.813114 4.474276 4.595039 3.440469 2.165020 4.894072 1.095801 2.194312 2.707356 3.944687 4.146798 6.374940 3.478924 7.128901 7.272975 8.529956 8.652410 9.213963 5.483823 0.000000 4.976856 5.867956 5.513387 6.216001 5.068819 2.694159 2.192002 3.473864 4.091518 3.944886 3.412228 4.735260 1.095895 4.895112 4.970738 2.166230 6.236714 4.950885 7.252818 6.184336 7.235197 2.438184 5.040544 0.000000 7.513555 2.666479 7.889019 7.611865 8.697372 3.400211 3.936580 3.482693 2.150933 4.693799 5.886375 2.189233 5.360638 1.092358 2.776211 6.205655 2.837962 4.066148 4.132212 5.056477 5.088692 4.225609 4.859397 5.965660 0.000000 2.908199 6.207878 3.613449 4.388371 2.618160 4.625334 3.449805 3.947273 5.883016 3.454621 2.180043 5.443626 2.183771 6.206287 7.073800 1.094218 8.268124 7.278305 9.441733 8.590339 9.589732 4.756373 4.368873 2.521652 7.283294 0.000000 9.155589 4.797008 9.258541 9.529104 10.228916 3.985402 5.013241 5.084735 2.728842 6.414435 7.407602 4.139239 6.298170 2.806385 2.179981 7.400865 1.095135 3.440953 2.174419 3.920159 3.441085 4.366953 6.770917 6.584677 2.374160 8.394684 0.000000 8.403318 6.225572 9.079714 9.130095 8.848176 2.699336 3.930701 4.940286 2.763061 6.217989 6.579925 5.037437 4.563421 4.025301 2.192101 5.911786 3.447543 1.097399 3.918707 2.167695 3.435275 2.234077 7.049006 4.271225 4.538553 6.607261 4.356223 0.000000 11.469002 7.228601 11.602538 11.920842 12.415626 5.795789 7.055151 7.388474 4.690699 8.770325 9.659760 6.542729 8.199595 5.123463 3.446739 9.450050 2.171320 3.917660 1.095116 3.438658 2.179957 5.820366 9.203512 8.230789 4.643395 10.363672 2.498230 5.013783 0.000000 10.863085 8.246695 11.436486 11.596630 11.289148 4.984113 6.316665 7.280368 4.704313 8.617350 9.025703 7.142114 6.935707 5.879829 3.450682 8.315809 3.920413 2.173615 3.439197 1.095231 2.179477 4.426735 9.402829 6.504038 6.049463 8.955045 5.015364 2.487333 4.346494 0.000000 12.201762 8.659707 12.544145 12.816752 12.876463 6.178323 7.569382 8.267333 5.427358 9.679652 10.335047 7.742269 8.460271 6.305234 3.940604 9.831222 3.442285 3.441343 2.181767 2.180371 1.095151 5.848438 10.307557 8.203992 6.099838 10.602757 4.345157 4.337487 2.513948 2.513085 0.000000 2.362389 6.621607 1.001622 2.980899 3.100839 7.500771 6.168716 5.611070 8.287092 4.352929 3.661922 6.638904 5.678797 7.922047 9.705937 4.456112 10.515402 10.434446 11.869645 11.799132 12.463732 8.029576 4.279407 6.459751 8.764726 4.410526 10.181740 10.068994 12.549595 12.434580 13.534742 0.000000 C15H11NO4S 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 0 290.2297999999998 AuxInfo=1/0/N:21,19,20,17,18,16,13,10,14,15,11,8,7,9,12,6,2,3,4,5,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:32SO1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;s6;s7;s6;s8;s1s10;s2s8;s7;s9s12;s9;s11s13;s15;s15;s17;s18;s19s20;s6;s10;s13;s14;s16;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8684185 0.1119869 0.1029780 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59813 LenC2= 9548 LenP2D= 30528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.15D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 224 224 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1329.79932781231 -1328.88683789139 0.912489920921 -1329.67516358177 -0.788325690377 -1327.19119494233 2.483968639443 -1330.24844770140 -3.057252759078 -1330.21885370161 0.029593999792 -1330.30041231714 -0.081558615525 -1330.50174994412 -0.201337626985 -1330.50070102716 0.001048916965 -1330.50077032148 -0.000069294320 -1330.51030561778 -0.009535296299 -1330.51033734730 -0.000031729523 -1330.51035366952 -0.000016322224 -1330.51055115358 -0.000197484054 -1330.51055659012 -0.000005436543 -1330.51054975023 0.000006839891 -1330.51055782079 -0.000008070558 -1330.51055838251 -0.000000561717 -1330.51055839415 -0.000000011649 -1330.51055839567 -0.000000001512 -1330.51055839568 -0.000000000014 -1330.51055839574 -0.000000000060 -1330.51055839573 0.000000000008 -1330.51055840 23 1.325045427259e+03 -6.404146605010e+03 2.106799031162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 8.19D+02 1.55D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 4.06D+02 4.41D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 1.43D+00 1.37D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 1.28D-03 7.37D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 3.51D-07 4.70D-05. 23 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 3.01D-11 7.88D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 5.31D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 498 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.402 -7.696 209.097 5.210 6.368 107.896 602.063 -39.423 590.724 31.627 4.463 226.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3183.400S 2018-04-10T13:28:23.000+02:00 -88.32208 -18.80315 -18.78598 -18.78530 -18.73806 -14.08706 -9.99950 -9.99597 -9.98728 -9.97669 -9.95687 -9.95660 -9.95305 -9.94944 -9.94886 -9.94376 -9.93945 -9.93895 -9.93816 -9.93735 -9.92388 -7.91257 -5.93215 -5.93123 -5.92971 -1.00479 -0.93956 -0.92800 -0.91870 -0.90172 -0.82766 -0.81094 -0.75987 -0.74268 -0.72373 -0.70898 -0.70121 -0.66235 -0.61648 -0.60626 -0.59119 -0.57510 -0.56596 -0.53483 -0.51447 -0.50794 -0.48423 -0.47584 -0.46099 -0.44668 -0.44413 -0.43141 -0.42738 -0.41661 -0.41232 -0.41052 -0.40879 -0.40177 -0.37879 -0.36891 -0.36496 -0.36117 -0.34814 -0.34425 -0.34130 -0.33734 -0.33154 -0.28953 -0.28693 -0.27573 -0.26626 -0.26383 -0.25975 -0.25851 -0.24872 -0.24717 -0.21522 -0.19971 -0.12308 -0.11109 -0.09071 -0.07871 -0.07149 -0.04301 -0.03779 -0.00748 0.01155 0.02079 0.02540 0.04909 0.06337 0.07063 0.08134 0.09972 0.10395 0.10833 0.11426 0.12290 0.13050 0.13589 0.13822 0.15054 0.16435 0.16944 0.17561 0.18576 0.18724 0.20364 0.21445 0.22670 0.22701 0.24159 0.24593 0.24733 0.25916 0.27039 0.27168 0.27906 0.28729 0.29073 0.30764 0.30929 0.31069 0.31487 0.32000 0.32777 0.33466 0.34039 0.34271 0.35014 0.35583 0.36021 0.36596 0.37005 0.37274 0.37741 0.38033 0.38980 0.39429 0.40639 0.41161 0.41916 0.43031 0.43479 0.44307 0.45192 0.45404 0.46236 0.47553 0.48549 0.50193 0.51495 0.51895 0.52846 0.53794 0.57492 0.58112 0.58488 0.59034 0.59222 0.59686 0.59934 0.60645 0.61467 0.62588 0.63312 0.63775 0.65279 0.66697 0.69312 0.70836 0.72454 0.75417 0.76088 0.78145 0.78404 0.79158 0.79589 0.81133 0.81553 0.84084 0.84809 0.86366 0.87033 0.88308 0.88859 0.90263 0.91586 0.94152 0.94963 0.96392 0.97689 1.00232 1.01032 1.03092 1.04050 1.06241 1.09500 1.10684 1.12451 1.12916 1.15349 1.17514 1.19605 1.23510 1.28692 1.29493 1.32611 1.33237 1.38346 1.40654 1.43121 1.46226 1.59376 1.69149 5.00767 5.04780 5.08115 7.32060 22.22567 22.37115 22.46154 22.49990 22.52240 22.54084 22.55948 22.58012 22.63736 22.64387 22.65657 22.68605 22.71705 22.74563 22.75402 31.46946 41.35310 41.41030 41.44805 41.56671 191.55547 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 O O N 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 0.986936 -0.250005 -0.567433 -0.494279 -0.505157 -0.489182 0.271422 0.191694 0.302998 -0.339778 -0.115891 0.137272 -0.380276 -0.439172 0.324011 -0.205076 -0.378522 -0.411147 -0.228931 -0.229018 -0.229347 0.329961 0.323303 0.247048 0.267083 0.289904 0.257756 0.236746 0.237935 0.235865 0.240078 0.383202 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 O O N C C C C C C C C C C C C C C C 0.986936 -0.250005 -0.184230 -0.494279 -0.505157 -0.159221 0.271422 0.191694 0.302998 -0.016475 -0.115891 0.137272 -0.133228 -0.172089 0.324011 0.084827 -0.120767 -0.174401 0.009004 0.006847 0.010732 0.00000 3.41318940e+00 -2.13437644e+00 8.65769898e-01 3.67401935e+02 -7.69598457e+00 2.09097121e+02 5.21002115e+00 6.36836797e+00 1.07895704e+02 -9.5729 -2.4663 -0.0008 0.0012 0.0013 5.3872 22.6640 29.5859 48.9396 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 22.6489 29.4913 48.9033 67.3911 85.9483 111.4206 127.8160 163.9605 176.5311 181.8170 195.1749 224.3077 243.4089 283.3735 296.1535 304.1471 335.9614 377.9382 383.2554 403.5342 421.8880 437.6420 473.4783 504.9831 511.8797 530.6948 567.0174 586.2158 611.9453 614.4884 622.8782 659.8597 666.6235 689.7534 702.5630 760.4881 773.1524 778.0486 829.0220 831.6668 849.5129 853.7144 869.9176 916.6854 931.2861 958.4115 967.9576 973.7981 979.8614 989.4915 1003.6490 1024.3763 1043.6730 1050.6668 1058.0603 1086.7179 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