Gaussian 09 GINC-KIMIK2035 CBGUSER 000201337 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.18759999999986 0 1 AuxInfo=1/0/N:16,13,15,14,10,12,9,6,7,11,8,5,3,4,2,1/E:(13,14)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33SOO1O1NCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;s2s7;s7;s8;s5s9;s2;s1;s10s11;s12;s15;s6;s6;s9;s10;s12;s12;s13;s13;s13;s15;s15;s14;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4481.inp" -scrdir="/scratch/" chk=000201337.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 000201337 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 32 16 16 16 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 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 16 3 4 6 13 8 12 11 32 33 7 17 18 8 9 10 11 19 14 20 14 15 21 22 23 24 25 28 16 26 27 29 30 31 1.4514 1.4529 1.7657 1.7562 1.3927 1.4576 1.4185 1.0103 1.0122 1.4932 1.1192 1.1102 1.4116 1.3967 1.4006 1.4099 1.0942 1.3918 1.0886 1.4127 1.5264 1.1013 1.1052 1.1021 1.0967 1.0959 1.0869 1.524 1.1154 1.1069 1.0961 1.0981 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 6 8 11 11 32 1 1 1 7 7 17 6 6 8 2 2 7 7 7 11 8 8 14 5 5 9 2 2 2 15 15 21 1 1 1 23 23 24 10 10 11 12 12 12 16 16 26 15 15 15 29 29 30 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 6 13 6 13 13 12 32 33 33 7 17 18 17 18 18 8 9 9 7 10 10 11 19 19 14 20 20 9 14 14 15 21 22 21 22 22 23 24 25 24 25 25 11 28 28 16 26 27 26 27 27 29 30 31 30 31 31 119.1106 109.1585 107.9226 108.7286 107.8208 102.8815 115.872 115.7765 115.5501 111.5245 110.4904 112.0231 112.4265 108.4274 109.1294 104.0851 120.2047 120.9933 118.7978 116.9583 121.4819 121.3834 120.1688 119.6924 120.1282 119.6307 119.8558 120.5124 119.6144 119.9887 120.2665 110.2876 109.898 100.6717 112.6912 112.8321 109.8106 111.6458 113.5856 113.9693 104.8388 104.8436 107.1828 119.7502 119.9346 120.3104 111.1599 110.5389 110.2855 110.3006 110.4284 103.9035 111.787 110.4696 112.0553 106.9398 107.8996 107.4499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 13 13 13 3 3 3 4 4 4 6 6 6 12 12 8 8 8 32 32 33 33 1 1 17 17 18 18 6 6 9 9 6 6 8 8 2 2 7 7 7 7 19 19 8 8 20 20 5 5 9 9 2 2 2 21 21 21 22 22 22 12 12 12 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 12 12 12 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 17 18 7 17 18 7 17 18 23 24 25 23 24 25 23 24 25 7 10 15 21 22 9 14 9 14 8 9 8 9 8 9 2 10 2 10 11 19 11 19 14 20 14 20 5 14 5 14 11 28 11 28 10 28 10 28 16 26 27 16 26 27 16 26 27 29 30 31 29 30 31 29 30 31 -64.3988 56.6102 173.414 67.0237 -171.9673 -55.1635 -178.8324 -57.8234 58.9804 59.7078 177.996 -58.8513 -70.1623 48.1259 171.2786 175.0352 -66.6766 56.4761 -123.6507 61.1128 77.3552 -47.4783 -163.2624 157.1477 -26.9911 24.1116 -160.0272 118.0544 -62.6932 -5.0697 174.1828 -117.8424 61.4101 3.8395 179.0809 -175.4293 -0.1878 -179.528 1.654 -0.2653 -179.0832 175.5338 -4.0875 0.5079 -179.1134 176.2496 0.4 -4.9377 179.2128 -0.3683 -179.5814 179.2504 0.0373 -175.9128 3.2973 -0.0789 179.1312 -175.7528 -52.9124 61.4212 -52.532 70.3084 -175.358 72.5408 -164.6188 -50.2852 61.2154 -179.829 -60.0544 -61.7621 57.1935 176.9681 -176.0408 -57.0852 62.6894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44937 LenC2= 8291 LenP2D= 26686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.33D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00161 0.00213 0.00370 0.00575 0.01073 0.01387 0.01462 0.01631 0.01935 0.01960 0.02041 0.02077 0.02107 0.02129 0.02166 0.02875 0.03416 0.03830 0.04750 0.04958 0.05239 0.05476 0.05559 0.05658 0.06200 0.06347 0.06802 0.07555 0.07980 0.08339 0.08746 0.10618 0.11977 0.12136 0.12194 0.13687 0.14049 0.14430 0.15330 0.15814 0.15980 0.16004 0.16034 0.16041 0.16051 0.16070 0.16104 0.16292 0.17204 0.19918 0.21364 0.22255 0.22633 0.23270 0.23718 0.24524 0.24667 0.24982 0.25931 0.28728 0.30003 0.31006 0.31817 0.32426 0.32659 0.32693 0.33136 0.33390 0.33490 0.33875 0.33910 0.34122 0.34193 0.34217 0.34351 0.34775 0.34854 0.35211 0.37492 0.39943 0.41048 0.42178 0.42425 0.43894 0.44667 0.45203 0.45751 0.46950 0.51540 0.55837 0.63066 0.86231 RFO step: Lambda=-8.59233513D-08. 1 2 0.00108712 0.00000070 0.00000044 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.09505 3.09964 3.90294 3.62523 2.66340 2.79611 2.64307 1.91840 1.91863 2.78269 2.07759 2.07774 2.69655 2.67582 2.66764 2.68229 2.07324 2.66322 2.06726 2.69188 2.90724 2.09688 2.08689 2.07651 2.07710 2.07573 2.07269 2.91827 2.08818 2.08847 2.09193 2.08658 2.09139 2.09442 1.94509 1.85925 1.86644 1.86962 1.80663 2.06877 2.10728 2.10741 2.06164 1.92618 1.74783 1.73564 1.99761 2.02866 1.98443 2.08613 2.11135 2.08559 2.01371 2.18256 2.08678 2.11926 2.07313 2.09079 2.10006 2.11042 2.07269 2.11285 2.11038 2.05994 1.96589 1.92165 1.80610 1.94984 1.93192 1.88158 1.83241 1.87039 1.85587 1.95238 1.96666 1.97471 2.11442 2.08136 2.08734 1.93829 1.92048 1.89863 1.92204 1.93597 1.84618 1.94831 1.92974 1.94550 1.87864 1.88010 1.87857 -0.16589 1.94589 -2.30678 2.15434 -2.01707 0.01345 -2.15774 -0.04596 1.98455 1.06163 3.14015 -1.02636 -1.19998 0.87854 2.99521 3.11441 -1.09026 1.02642 -2.84468 0.31416 1.22530 -0.96368 -2.97081 3.09645 -0.05131 0.08279 -3.06497 1.35935 -1.76546 -0.59600 2.56237 -2.96537 0.19300 0.00572 3.13107 3.13078 -0.02705 -3.13924 0.00250 0.01913 -3.12232 3.13837 -0.00975 0.01469 -3.13343 3.13694 0.00134 -0.00480 -3.14040 0.00612 3.13599 -3.12908 0.00079 3.13347 0.00365 -0.01410 3.13925 3.02576 -1.12469 0.89031 -1.08384 1.04889 3.06389 1.01322 -3.13724 -1.12224 1.05131 -3.14104 -1.05213 -1.08051 1.01033 3.09923 -3.11824 -1.02740 1.06151 -0.00005 -0.00006 -0.00004 0.00005 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00005 0.00002 0.00002 0.00004 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00013 0.00004 -0.00007 0.00025 -0.00008 0.00008 0.00007 0.00006 0.00006 0.00007 -0.00003 0.00001 0.00008 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00003 0.00012 0.00014 -0.00013 -0.00020 -0.00005 0.00013 0.00010 -0.00004 -0.00003 -0.00005 0.00011 -0.00008 -0.00006 -0.00022 0.00011 0.00013 -0.00011 0.00011 0.00000 0.00007 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00005 0.00004 -0.00005 0.00001 0.00006 -0.00006 0.00002 0.00001 -0.00002 -0.00001 -0.00015 0.00001 -0.00015 0.00012 -0.00002 0.00015 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00097 -0.00121 -0.00111 -0.00087 -0.00112 -0.00102 -0.00095 -0.00119 -0.00109 -0.00017 -0.00010 0.00000 -0.00019 -0.00012 -0.00002 -0.00001 0.00006 0.00016 0.00064 0.00067 -0.00046 -0.00047 -0.00045 -0.00059 -0.00062 0.00043 0.00041 0.00038 0.00041 0.00054 0.00057 0.00046 0.00049 0.00004 0.00002 0.00001 -0.00001 0.00005 0.00007 0.00009 0.00010 -0.00009 -0.00007 -0.00006 -0.00004 -0.00011 -0.00008 -0.00012 -0.00009 0.00007 0.00003 0.00005 0.00001 0.00003 0.00006 0.00000 0.00004 -0.00052 -0.00053 -0.00053 -0.00054 -0.00055 -0.00056 -0.00056 -0.00057 -0.00057 0.00039 0.00041 0.00040 0.00037 0.00039 0.00038 0.00042 0.00044 0.00044 -0.00009 -0.00010 -0.00029 0.00012 -0.00006 -0.00005 -0.00001 -0.00006 -0.00005 -0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00006 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00009 0.00031 -0.00010 -0.00033 0.00013 0.00012 0.00008 -0.00002 0.00000 -0.00002 0.00024 0.00008 -0.00018 0.00007 -0.00016 -0.00002 0.00007 -0.00010 0.00004 0.00007 0.00006 -0.00013 0.00006 -0.00006 -0.00001 0.00009 -0.00005 -0.00004 0.00002 0.00004 -0.00006 -0.00014 0.00012 -0.00002 0.00009 -0.00006 0.00000 -0.00005 -0.00006 0.00021 0.00001 -0.00007 -0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00004 -0.00005 -0.00005 0.00010 0.00007 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00045 0.00068 0.00063 0.00030 0.00053 0.00048 0.00037 0.00059 0.00055 -0.00066 -0.00070 -0.00066 -0.00057 -0.00061 -0.00057 -0.00030 -0.00034 -0.00030 0.00051 0.00064 -0.00023 -0.00035 -0.00039 -0.00030 -0.00024 0.00010 0.00015 0.00005 -0.00040 -0.00024 -0.00069 -0.00011 -0.00056 -0.00027 -0.00039 0.00017 0.00005 0.00026 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-0.00002 -0.00008 0.00009 0.00005 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00005 -0.00052 -0.00054 -0.00048 -0.00057 -0.00059 -0.00053 -0.00058 -0.00060 -0.00055 -0.00083 -0.00080 -0.00066 -0.00076 -0.00073 -0.00059 -0.00031 -0.00028 -0.00014 0.00115 0.00131 -0.00069 -0.00082 -0.00084 -0.00089 -0.00087 0.00053 0.00056 0.00043 0.00002 0.00029 -0.00012 0.00034 -0.00007 -0.00022 -0.00037 0.00019 0.00004 0.00031 0.00060 -0.00011 0.00019 -0.00008 -0.00008 0.00008 0.00009 0.00008 0.00006 -0.00021 -0.00024 -0.00013 0.00006 -0.00014 0.00005 0.00003 -0.00015 0.00006 -0.00013 -0.00119 -0.00131 -0.00128 -0.00108 -0.00120 -0.00117 -0.00108 -0.00120 -0.00117 0.00065 0.00067 0.00064 0.00074 0.00077 0.00074 0.00067 0.00070 0.00067 3.09509 3.09957 3.90257 3.62560 2.66327 2.79613 2.64313 1.91841 1.91864 2.78275 2.07758 2.07772 2.69666 2.67581 2.66772 2.68227 2.07324 2.66320 2.06727 2.69188 2.90717 2.09690 2.08687 2.07654 2.07706 2.07574 2.07270 2.91829 2.08816 2.08850 2.09191 2.08659 2.09142 2.09445 1.94554 1.85902 1.86591 1.86970 1.80688 2.06895 2.10722 2.10738 2.06157 1.92653 1.74783 1.73540 1.99746 2.02861 1.98454 2.08609 2.11135 2.08563 2.01385 2.18257 2.08664 2.11932 2.07307 2.09080 2.10015 2.11033 2.07269 2.11291 2.11037 2.05989 1.96581 1.92172 1.80610 1.94994 1.93184 1.88157 1.83221 1.87035 1.85594 1.95252 1.96657 1.97482 2.11443 2.08138 2.08732 1.93828 1.92045 1.89861 1.92197 1.93606 1.84623 1.94830 1.92978 1.94551 1.87864 1.88010 1.87852 -0.16640 1.94535 -2.30727 2.15377 -2.01766 0.01291 -2.15832 -0.04657 1.98400 1.06080 3.13935 -1.02702 -1.20075 0.87780 2.99462 3.11410 -1.09054 1.02628 -2.84354 0.31547 1.22460 -0.96450 -2.97165 3.09556 -0.05217 0.08332 -3.06442 1.35978 -1.76545 -0.59571 2.56225 -2.96503 0.19293 0.00549 3.13070 3.13096 -0.02701 -3.13893 0.00310 0.01902 -3.12214 3.13828 -0.00983 0.01477 -3.13334 3.13702 0.00140 -0.00501 -3.14063 0.00599 3.13605 -3.12922 0.00084 3.13351 0.00349 -0.01405 3.13912 3.02458 -1.12600 0.88903 -1.08492 1.04769 3.06273 1.01214 -3.13844 -1.12340 1.05196 -3.14036 -1.05149 -1.07977 1.01110 3.09997 -3.11756 -1.02670 1.06218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000015 0.004478 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.687741e-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 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 16 3 4 6 13 8 12 11 32 33 7 17 18 8 9 10 11 19 14 20 14 15 21 22 23 24 25 28 16 26 27 29 30 31 1.6378 1.6403 2.0653 1.9184 1.4094 1.4796 1.3987 1.0152 1.0153 1.4725 1.0994 1.0995 1.427 1.416 1.4117 1.4194 1.0971 1.4093 1.0939 1.4245 1.5384 1.1096 1.1043 1.0988 1.0992 1.0984 1.0968 1.5443 1.105 1.1052 1.107 1.1042 1.1067 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 6 8 11 11 32 1 1 1 7 7 17 6 6 8 2 2 7 7 7 11 8 8 14 5 5 9 2 2 2 15 15 21 1 1 1 23 23 24 10 10 11 12 12 12 16 16 26 15 15 15 29 29 30 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 6 13 6 13 13 12 32 33 33 7 17 18 17 18 18 8 9 9 7 10 10 11 19 19 14 20 20 9 14 14 15 21 22 21 22 22 23 24 25 24 25 25 11 28 28 16 26 27 26 27 27 29 30 31 30 31 31 120.0016 111.4457 106.5273 106.9392 107.1214 103.5121 118.5321 120.7382 120.7456 118.1234 110.3619 100.1433 99.4448 114.4548 116.2337 113.6994 119.5263 120.9715 119.4953 115.3774 125.0515 119.5639 121.4248 118.7818 119.7933 120.3243 120.9183 118.7564 121.0572 120.9159 118.0259 112.6373 110.1024 103.4821 111.7175 110.691 107.8067 104.9891 107.1657 106.3337 111.8633 112.6813 113.1427 121.1474 119.2532 119.596 111.0557 110.0352 108.7835 110.1249 110.9232 105.7785 111.6297 110.5657 111.469 107.6381 107.7216 107.634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 13 13 13 3 3 3 4 4 4 6 6 6 12 12 8 8 8 32 32 33 33 1 1 17 17 18 18 6 6 9 9 6 6 8 8 2 2 7 7 7 7 19 19 8 8 20 20 5 5 9 9 2 2 2 21 21 21 22 22 22 12 12 12 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 12 12 12 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 17 18 7 17 18 7 17 18 23 24 25 23 24 25 23 24 25 7 10 15 21 22 9 14 9 14 8 9 8 9 8 9 2 10 2 10 11 19 11 19 14 20 14 20 5 14 5 14 11 28 11 28 10 28 10 28 16 26 27 16 26 27 16 26 27 29 30 31 29 30 31 29 30 -9.5047 111.4913 -132.1689 123.4346 -115.5694 0.7703 -123.6296 -2.6336 113.7061 60.8269 179.9173 -58.8061 -68.754 50.3364 171.613 178.4425 -62.4671 58.8095 -162.9884 17.9999 70.2042 -55.215 -170.2151 177.4137 -2.9397 4.7434 -175.61 77.8852 -101.1535 -34.1483 146.8131 -169.9032 11.0582 0.3275 179.3973 179.3804 -1.5497 -179.8652 0.143 1.0959 -178.896 179.8151 -0.5588 0.8417 -179.5322 179.7333 0.0767 -0.2749 -179.9315 0.3509 179.6791 -179.2832 0.045 179.5348 0.2088 -0.8081 179.8659 173.3635 -64.4402 51.011 -62.0993 60.097 175.5482 58.0531 -179.7507 -64.2994 60.2354 -179.9683 -60.2829 -61.9088 57.8876 177.5729 -178.6618 -58.8654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:16,13,15,14,10,12,9,6,7,11,8,5,3,4,2,1/E:(13,14)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33SOO1O1NCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;s2s7;s7;s8;s5s9;s2;s1;s10s11;s12;s15;s6;s6;s9;s10;s12;s12;s13;s13;s13;s15;s15;s14;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.084999 0.000000 1.451446 3.974648 0.000000 1.452920 5.118375 2.503908 0.000000 5.450262 5.589983 5.844917 4.871987 0.000000 1.765708 2.795938 2.628036 2.622241 4.959304 0.000000 2.682032 2.390555 3.134130 3.152274 3.723254 1.493216 0.000000 3.752716 1.392671 3.774723 4.448459 4.202203 2.518598 1.411640 0.000000 3.219334 3.666574 3.787880 3.039199 2.444719 2.515629 1.396710 2.417250 0.000000 4.910949 2.436938 4.816125 5.380664 3.720292 3.813927 2.452307 1.400637 2.814007 0.000000 4.510488 4.175167 4.819183 4.279684 1.418482 3.808648 2.432705 2.785356 1.409942 2.425753 0.000000 4.738306 1.457638 4.171941 5.885927 6.443440 3.868191 3.500584 2.415756 4.694173 3.041694 5.043087 0.000000 1.756217 5.050040 2.599971 2.599441 7.064370 2.754025 4.105834 5.087009 4.781393 6.385200 6.143278 5.666446 0.000000 5.220574 3.697234 5.260491 5.312969 2.451728 4.316919 2.823926 2.413847 2.447746 1.391839 1.412689 4.361119 6.835262 0.000000 4.069252 2.448943 3.141192 5.301289 6.743842 3.788585 3.721234 3.092943 4.864195 3.888730 5.401906 1.526350 4.924283 4.989633 0.000000 5.340437 3.798802 4.175493 6.529155 7.833343 5.282557 5.153021 4.424548 6.184327 4.932511 6.553765 2.516276 6.113318 5.997301 1.523992 0.000000 2.419208 2.242255 2.911266 3.581893 5.827938 1.119249 2.130495 2.564059 3.417053 3.962724 4.561384 3.236821 2.959090 4.777492 3.244403 4.744376 0.000000 2.417849 3.505933 3.582436 2.895912 5.139209 1.110209 2.132786 3.220943 2.822917 4.425918 4.144142 4.745688 2.972163 4.796842 4.824338 6.333689 1.757865 0.000000 3.047378 4.546491 3.891933 2.414519 2.677163 2.727796 2.159210 3.412198 1.094220 3.908153 2.175779 5.593647 4.493720 3.439317 5.588785 6.919689 3.798839 2.790109 0.000000 5.798693 2.682008 5.552716 6.387471 4.606115 4.677688 3.433515 2.159846 3.902447 1.088604 3.418064 2.912284 7.198815 2.158899 4.001302 4.812442 4.624324 5.311587 4.996631 0.000000 5.444825 2.104797 4.809744 6.445676 6.249046 4.591992 3.893498 2.615890 4.874058 2.690522 4.910467 1.101263 6.563237 3.979082 2.199863 2.748067 4.132333 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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 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 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|33 H 1S|2S 0.74090 1.22760 0.97417 1.00767 1.15697 0.38719 1.80033 1.80021 1.80001 0.20747 0.20817 0.20837 0.75609 0.75600 0.74741 0.22253 0.43006 0.37296 1.13225 0.85947 0.93522 0.90396 0.97589 1.31740 1.16489 0.16595 0.45432 0.39288 1.13251 0.85911 0.95047 1.03956 1.09676 1.20074 1.11960 0.36857 0.44596 0.38762 1.13251 0.85912 0.95162 1.02990 1.00893 1.21067 1.19754 0.30153 0.46912 0.44324 1.15919 0.83117 0.82732 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0.24517 0.51938 0.28983 0.51709 0.26940 0.49763 0.20350 0.50060 0.23178 0.50152 0.23545 0.50362 0.23094 0.51323 0.29650 0.51890 0.25077 0.51459 0.27352 0.51254 0.25484 0.51566 0.27825 0.50623 0.20970 0.50386 0.20346 0.6579 0.1369 -1.5395 1.6797 -97.7940 -89.9971 -106.3994 -6.0179 -10.1889 15.7073 0.2695 8.0664 -8.3359 -6.0179 -10.1889 15.7073 -40.7052 31.0194 12.8161 15.1974 25.6835 31.5170 -26.2998 12.8297 -17.9911 -13.0160 -2588.3489 -2240.7964 -530.5656 74.0227 -125.3513 -85.6839 92.3521 41.1811 27.5813 -834.3321 -466.0860 -508.1500 54.0568 -8.0961 5.6225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:16,13,15,14,10,12,9,6,7,11,8,5,3,4,2,1/E:(13,14)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33SOO1O1NCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;s2s7;s7;s8;s5s9;s2;s1;s10s11;s12;s15;s6;s6;s9;s10;s12;s12;s13;s13;s13;s15;s15;s14;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.450922 0.000000 1.637829 3.395619 0.000000 1.640260 5.023047 2.838931 0.000000 6.084151 5.663409 5.830989 6.636961 0.000000 2.065346 2.756718 3.069476 2.988339 4.967138 0.000000 2.924114 2.397191 3.188865 4.011450 3.752460 1.472535 0.000000 3.557995 1.409413 3.378147 4.967595 4.257497 2.505121 1.426954 0.000000 3.828612 3.704335 3.954139 4.535720 2.453430 2.513839 1.415984 2.455778 0.000000 4.782683 2.502903 4.273233 6.136991 3.746696 3.796497 2.452899 1.411654 2.820817 0.000000 5.000814 4.265044 4.753029 5.802549 1.398654 3.822305 2.472959 2.858860 1.419407 2.468213 0.000000 4.509845 1.479635 4.062789 6.145378 6.565406 4.200440 3.741354 2.483539 4.920596 2.955431 5.194586 0.000000 1.918391 3.629506 2.854878 2.867650 7.729702 3.130079 4.170583 4.391081 5.372977 5.714983 6.514897 4.383118 0.000000 5.379873 3.770769 4.874404 6.486981 2.456144 4.299911 2.827423 2.447012 2.438021 1.409313 1.424481 4.354808 6.637685 0.000000 4.526245 2.511662 3.570037 6.125062 6.770278 4.800023 4.288780 3.145387 5.314151 3.396971 5.482417 1.538448 4.548111 4.632331 0.000000 5.938746 3.865518 4.925021 7.513007 8.079040 6.305261 5.805471 4.584149 6.802736 4.617319 6.839040 2.541410 5.692978 5.830866 1.544284 0.000000 2.504823 2.464962 3.587602 3.548175 5.821066 1.099411 2.171969 2.721787 3.400807 4.100573 4.600412 3.867497 2.818931 4.853753 4.713649 6.120376 0.000000 2.493956 3.844950 3.716426 2.766485 5.038558 1.099494 2.192849 3.465632 2.705103 4.638735 4.118864 5.297532 3.679679 4.891489 5.870209 7.384061 1.841009 0.000000 3.954347 4.565316 4.336173 4.253070 2.697342 2.718717 2.169011 3.443953 1.097113 3.917840 2.183090 5.868873 5.613948 3.437914 6.240131 7.757198 3.704683 2.453287 0.000000 5.523226 2.791518 4.865204 6.981695 4.614398 4.687377 3.452747 2.185506 3.914508 1.093949 3.447596 2.674924 6.218999 2.160158 3.075185 4.005915 4.829047 5.607332 5.011582 0.000000 5.442346 2.132881 4.973593 7.058432 6.497378 4.838966 4.141833 2.751203 5.157228 2.759046 5.181629 1.109623 5.433764 4.132798 2.204868 2.831714 4.526327 5.905617 6.182230 2.154658 0.000000 4.796295 2.042252 4.568627 6.401011 7.539626 4.586464 4.436590 3.334203 5.730157 3.984225 6.150791 1.104337 4.210326 5.386125 2.187913 2.781410 4.015461 5.660457 6.604018 3.712098 1.788936 0.000000 2.445014 4.452024 3.014665 3.096749 8.426246 4.078132 5.032883 5.206720 6.158724 6.447597 7.251107 4.989335 1.098843 7.356205 4.856103 5.844943 3.891151 4.566413 6.372685 6.895141 6.085729 4.793080 0.000000 2.476493 4.203225 3.768734 2.981270 8.133282 3.257836 4.538778 4.938882 5.704436 6.328259 6.957685 5.099100 1.099155 7.201486 5.485890 6.632362 2.788264 3.568972 5.808069 6.894861 6.085003 4.832283 1.820755 0.000000 2.464143 2.856322 3.019186 3.766023 7.650129 3.208548 4.000313 3.878362 5.335129 5.157340 6.342995 3.422015 1.098430 6.244432 3.728353 4.808551 2.692818 4.004507 5.772448 5.514914 4.475116 3.137606 1.828896 1.834045 0.000000 4.625908 2.811081 3.462921 6.154120 5.967814 4.814764 4.030977 2.916650 4.810888 2.822898 4.768842 2.180073 5.075359 3.868722 1.105015 2.186354 4.958163 5.830586 5.768932 2.533262 2.547779 3.100532 5.395799 6.025836 4.400059 0.000000 3.784505 2.689254 2.797539 5.328854 7.016392 4.486890 4.256388 3.404480 5.342334 3.971700 5.734985 2.164063 3.702277 5.124286 1.105173 2.196633 4.430631 5.506683 6.138678 3.904675 3.101728 2.538399 3.861990 4.719635 3.002754 1.762560 0.000000 6.415210 4.664396 5.772942 7.516145 2.696050 5.396653 3.924204 3.434779 3.435513 2.167930 2.185280 5.011544 7.659576 1.096822 5.184191 6.189716 5.928829 5.972177 4.350935 2.471581 4.611843 6.069241 8.339293 8.261868 7.222130 4.326164 5.801132 0.000000 6.727176 4.224822 5.736753 8.331029 8.102072 6.822909 6.149955 4.809303 7.057078 4.566516 6.908009 2.815789 6.576323 5.740438 2.206934 1.107003 6.630937 7.910559 8.079466 3.742064 2.654297 3.146058 6.830402 7.464967 5.644484 2.563330 3.123625 5.937551 0.000000 6.278004 4.689191 5.060427 7.763746 8.441110 6.904251 6.395793 5.268984 7.293711 5.235915 7.281221 3.503316 6.125960 6.312963 2.191343 1.104171 6.835416 7.945686 8.210394 4.669191 3.840562 3.797587 6.105895 7.139870 5.364017 2.520294 2.538691 6.606592 1.784765 0.000000 6.175290 4.154963 5.355448 7.736723 8.919630 6.602436 6.311363 5.133544 7.442770 5.371297 7.623469 2.813603 5.575779 6.670053 2.204693 1.106715 6.252996 7.681687 8.359303 4.798272 3.208204 2.598751 5.681270 6.449528 4.630042 3.114368 2.565943 7.104730 1.787769 1.784485 0.000000 6.940490 6.257048 6.530207 7.559597 1.015175 5.874316 4.574752 4.853107 3.373579 4.074431 2.106718 6.994526 8.556307 2.672878 7.131228 8.324508 6.685003 6.018029 3.708484 4.766744 6.803060 8.016734 9.227649 9.017115 8.409570 6.247796 7.484339 2.481090 8.238258 8.643474 9.229596 0.000000 6.154575 6.229757 6.057708 6.455568 1.015297 5.082304 4.082155 4.857604 2.673475 4.569283 2.106892 7.257022 7.892249 3.376636 7.457113 8.829258 6.014033 4.937410 2.486356 5.508755 7.287377 8.185788 8.571011 8.214176 7.946684 6.691175 7.584483 3.706493 8.934344 9.169001 9.637156 1.741579 0.000000 0.4628558 0.4015483 0.2471735 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44937 LenC2= 8224 LenP2D= 26227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.24D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1106.04018865357 -1106.08551953038 -0.045330876805 -1106.49969900524 -0.414179474859 -1106.57100999581 -0.071310990566 -1106.62403678028 -0.053026784478 -1106.62687852335 -0.002841743063 -1106.62727034251 -0.000391819166 -1106.62733138250 -0.000061039992 -1106.62734274643 -0.000011363921 -1106.62751659981 -0.000173853387 -1106.62751678195 -0.000000182140 -1106.62751712639 -0.000000344440 -1106.62751725657 -0.000000130182 -1106.62751729816 -0.000000041584 -1106.62751730037 -0.000000002217 -1106.62751730052 -0.000000000142 -1106.62751730054 -0.000000000027 -1106.62751730056 -0.000000000021 -1106.62751730 18 1.104013089586e+03 -5.241742149044e+03 1.710277155419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58834457e-01 5.38542807e-02 -6.05674620e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 8 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 1 0.028360929 -0.021076940 -0.120197529 -0.002490946 -0.002183830 -0.013719298 0.125111552 0.073303003 0.116458357 -0.164945418 -0.058173249 0.068009597 0.010783515 -0.001880281 0.002198950 -0.002857168 0.043786006 -0.064475746 -0.000450989 0.006585068 0.001941255 -0.000331125 -0.005464532 -0.003344506 -0.009415098 -0.001815627 0.002111720 0.003856241 0.002435418 -0.000019112 -0.017174632 -0.000101494 0.003246198 0.009189346 -0.003874474 -0.010200673 0.031789711 -0.060319806 -0.031488984 -0.003529892 0.000359004 0.002811899 -0.005999308 -0.003600401 0.005484392 0.004002545 -0.003337891 0.005577961 -0.003436813 -0.004803688 0.012035917 -0.000168621 -0.008710813 0.009838987 -0.000949349 0.000060849 -0.000181418 0.001660662 0.003829304 -0.001285459 0.001880334 0.003628295 0.003786113 0.006461300 0.003640689 0.006102173 -0.003513952 0.005482364 0.008038174 -0.007595517 0.004944690 -0.001459591 0.001694044 0.009175125 -0.000570878 0.004150804 0.004614344 -0.003611346 0.001066995 0.001699401 -0.002217613 -0.003558499 0.004965470 0.001983813 -0.002373447 0.005750680 0.002938591 0.001927505 -0.002997577 0.002805014 0.005827322 0.002619787 -0.004478965 -0.004313509 0.011181550 0.002975547 -0.004658521 -0.009720442 -0.001093538 0.164945418 0.031733671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.71756712903 -1106.71759344225 -0.000026313226 -1106.71759242299 0.000001019263 -1106.71759378673 -0.000001363740 -1106.71759379554 -0.000000008804 -1106.71759384071 -0.000000045172 -1106.71759384762 -0.000000006909 -1106.71759384835 -0.000000000733 -1106.71759384843 -0.000000000081 -1106.71759384839 0.000000000043 -1106.71759385 10 1.102197039227e+03 -5.146065585487e+03 1.664035577407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -88.257753 -18.790791 -18.739722 -18.737021 -14.007898 -9.961195 -9.955515 -9.952616 -9.940630 -9.933426 -9.922796 -9.910633 -9.910179 -9.907690 -9.893908 -9.890571 -7.850252 -5.870315 -5.868554 -5.866661 -0.963779 -0.936266 -0.847446 -0.841717 -0.775136 -0.721078 -0.713208 -0.693873 -0.668501 -0.641751 -0.617409 -0.571719 -0.557850 -0.542001 -0.527444 -0.485396 -0.479823 -0.461429 -0.435039 -0.427630 -0.421604 -0.411456 -0.407416 -0.393558 -0.391096 -0.383966 -0.379773 -0.376247 -0.360524 -0.356671 -0.352786 -0.344076 -0.335479 -0.322668 -0.315126 -0.299341 -0.293443 -0.276382 -0.245367 -0.236573 -0.221393 -0.215823 -0.210672 -0.203170 -0.163593 -0.085217 -0.033150 -0.018320 -0.008230 0.009595 0.030407 0.038749 0.057721 0.071683 0.085723 0.096601 0.102884 0.104720 0.114428 0.117452 0.126899 0.133093 0.141780 0.144958 0.156099 0.161308 0.164469 0.174710 0.182185 0.184392 0.189649 0.194377 0.200317 0.210984 0.227956 0.229957 0.248947 0.253581 0.260415 0.262237 0.269756 0.269976 0.271682 0.279230 0.287107 0.298737 0.302615 0.320623 0.334392 0.338130 0.356520 0.362817 0.374026 0.376108 0.384613 0.388143 0.395487 0.405700 0.413485 0.415304 0.422059 0.436432 0.452083 0.459030 0.472736 0.488920 0.497516 0.510547 0.528893 0.534518 0.571318 0.586581 0.592606 0.624734 0.640307 0.650450 0.654966 0.670244 0.684881 0.703637 0.712568 0.747061 0.767800 0.774308 0.796430 0.824125 0.835294 0.855595 0.862652 0.883046 0.900904 0.919765 0.930852 0.936145 0.948855 0.963075 0.967362 0.989087 1.013307 1.031383 1.037166 1.041472 1.072844 1.078935 1.084913 1.116118 1.128644 1.129091 1.149425 1.169518 1.175214 1.205571 1.235067 1.258625 1.302325 1.342699 1.364235 1.401530 1.414214 1.459140 1.514640 1.828699 5.102245 5.116375 5.139082 7.309684 22.289867 22.493601 22.526220 22.532649 22.583232 22.592289 22.631528 22.654415 22.675954 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-0.00806 -0.09042 0.20535 0.13581 -0.37717 -0.14509 -0.44178 -0.30986 0.03726 -0.09730 -0.38967 -0.21813 -1.00324 1.15100 1.78789 0.28407 -0.48281 0.54722 -0.20028 -0.73732 1.05393 -0.24041 0.58017 -0.35693 0.04877 -0.30091 0.24797 0.64989 0.23773 -0.06992 0.49096 0.39047 -0.31148 -0.19062 -0.09017 -0.07245 -0.33862 -0.33313 0.06663 0.00925 0.12426 -0.03944 0.11719 -0.10939 0.17973 -0.03725 0.13953 0.51018 0.32768 -0.07239 -0.07073 0.00983 0.03608 0.02630 -0.03519 -0.00667 -0.02136 -0.01960 0.04644 -0.01204 -0.00293 0.00278 -0.00236 0.01180 0.00099 -0.01064 -0.01984 0.00185 0.00116 -0.00418 -0.00743 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 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 33 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 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 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|33 H 1S|2S 0.74107 1.22733 0.97802 1.00583 1.14637 0.58920 1.79698 1.79698 1.79671 0.20974 0.20902 0.20957 0.69364 0.70034 0.69110 0.46379 0.37643 0.42166 1.13230 0.85941 0.93795 0.91170 0.96357 1.22462 1.24767 0.17033 0.40837 0.44570 1.13286 0.85896 0.97585 1.02541 1.18117 1.11372 0.96369 0.49317 0.44811 0.36530 1.13287 0.85896 0.97527 1.02321 1.11297 0.92489 1.22033 0.45946 0.35625 0.51341 1.15901 0.83144 0.80847 0.75720 0.97873 1.01004 1.16960 0.24018 0.26664 0.48845 1.17441 0.81395 0.72424 0.85791 0.90488 0.87003 0.83830 0.28914 0.13439 0.19255 1.17430 0.81400 0.75046 0.37976 0.91127 0.86770 0.84112 -0.15481 -0.16110 0.11515 1.17440 0.81389 0.76826 0.33891 0.78605 0.92627 0.83026 -0.04250 -0.01033 0.16510 1.17431 0.81405 0.74410 0.56921 0.91177 0.89853 0.82325 0.23802 0.17682 0.24167 1.17431 0.81411 0.74837 0.51100 0.92115 0.89707 0.82120 0.10092 0.10458 0.22401 1.17440 0.81412 0.76647 0.29992 0.83659 0.92288 0.80868 -0.07427 -0.20610 0.11664 1.17446 0.81413 0.74886 0.61966 0.75428 0.89374 0.92289 0.08194 0.16094 0.12773 1.17431 0.81424 0.73274 0.79513 0.82169 0.95559 0.90871 0.16603 0.22006 0.18415 1.17433 0.81411 0.74435 0.56642 0.89487 0.90413 0.82697 0.13321 0.13409 0.24930 1.17426 0.81429 0.72525 0.60974 0.87972 0.93109 0.85994 0.10125 0.18431 0.08560 1.17425 0.81438 0.72276 0.69180 0.87511 0.90639 0.92192 0.15285 0.19459 0.23240 0.50681 0.21169 0.50639 0.20315 0.51442 0.25123 0.51581 0.25084 0.51607 0.29071 0.51603 0.27094 0.50155 0.21338 0.50287 0.23624 0.50216 0.22071 0.51328 0.25163 0.50901 0.24943 0.51504 0.26595 0.51048 0.28489 0.50979 0.25882 0.51065 0.28220 0.49592 0.19870 0.49533 0.19615 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O O 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 H 0.946203 -0.301631 -0.558244 -0.577616 -0.709760 -0.799804 0.462159 0.249696 -0.591731 -0.316719 0.540671 -0.298623 -0.772656 -0.441788 -0.365449 -0.686442 0.281502 0.290466 0.234357 0.233346 0.193225 0.213028 0.285067 0.260895 0.277129 0.235087 0.241559 0.219010 0.204624 0.231391 0.207149 0.305381 0.308518 0.00000 1.44970498e-01 1.92203578e+00 -1.01440620e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3685 4.8853 -2.5784 5.5363 -80.0403 -111.5137 -106.7888 -9.6093 -8.2140 16.0899 19.4073 -12.0661 -7.3412 -9.6093 -8.2140 16.0899 -80.8003 200.6023 -0.5097 24.5555 44.3590 27.8910 -9.2243 32.4425 -14.2439 -14.8462 -2448.2395 -3054.5260 -548.8131 5.8844 -116.9328 -133.6662 -15.8112 38.0117 -112.2597 -854.8223 -535.1564 -525.6473 24.5432 -42.2557 17.8824 0 -1106.7175938 6.882E-9 2.191E-5 14.4288369,-8.9708397,-5.4579971,-7.1442682,-6.1069241,11.9624204 C01 [X(C11H17N1O3S1)] 0.1449705 1.9220358 -1.0144062 @ -0.000068156 0.000029929 0.000038574 -0.000020169 0.000038828 0.000014961 0.000003928 -0.000050364 -0.000026322 0.000008064 0.000059672 -0.000013925 -0.000015115 0.000008157 0.000004009 0.000000549 -0.000029679 0.000023331 -0.000047208 -0.000013718 0.000033592 0.000097429 -0.000048645 -0.000021336 0.000011368 0.000019258 -0.000036119 -0.000045179 0.000021087 0.000011678 -0.000007820 0.000001507 0.000008100 -0.000003695 0.000009710 -0.000010287 0.000047762 -0.000007069 -0.000029522 0.000016803 -0.000006697 0.000008973 -0.000020319 -0.000035510 0.000001725 0.000002832 0.000021323 -0.000008969 0.000005867 0.000000203 -0.000002312 0.000003252 -0.000001380 0.000015273 0.000008231 -0.000007624 0.000014616 -0.000008371 -0.000003858 -0.000006570 0.000004141 -0.000004738 -0.000004295 -0.000000626 0.000001049 0.000006053 0.000000795 0.000002286 0.000006164 -0.000001316 0.000008747 0.000011313 0.000001912 -0.000007789 -0.000003583 0.000007884 0.000015581 -0.000014234 -0.000007309 -0.000001064 -0.000007768 -0.000002416 -0.000001160 -0.000008738 -0.000001043 -0.000010893 0.000001056 0.000007206 -0.000001008 -0.000005836 0.000000966 0.000000624 -0.000002403 0.000005396 -0.000021778 -0.000003705 0.000014355 0.000015012 0.000006507 226.18759999999986 AuxInfo=1/0/N:16,13,15,14,10,12,9,6,7,11,8,5,3,4,2,1/E:(13,14)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33SOO1O1NCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;s2s7;s7;s8;s5s9;s2;s1;s10s11;s12;s15;s6;s6;s9;s10;s12;s12;s13;s13;s13;s15;s15;s14;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000201337 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:16,13,15,14,10,12,9,6,7,11,8,5,3,4,2,1/E:(13,14)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33SOO1O1NCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;s2s7;s7;s8;s5s9;s2;s1;s10s11;s12;s15;s6;s6;s9;s10;s12;s12;s13;s13;s13;s15;s15;s14;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16840.inp" -scrdir="/scratch/" chk=000201337-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201337 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 32 16 16 16 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 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000297 0.000072 0.103611 0.029581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.955876e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.1153696241 202 464 202 65 65 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:16,13,15,14,10,12,9,6,7,11,8,5,3,4,2,1/E:(13,14)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33SOO1O1NCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;s2s7;s7;s8;s5s9;s2;s1;s10s11;s12;s15;s6;s6;s9;s10;s12;s12;s13;s13;s13;s15;s15;s14;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.450922 0.000000 1.637829 3.395618 0.000000 1.640259 5.023047 2.838931 0.000000 6.084151 5.663410 5.830990 6.636961 0.000000 2.065346 2.756718 3.069476 2.988338 4.967139 0.000000 2.924115 2.397191 3.188866 4.011450 3.752460 1.472535 0.000000 3.557995 1.409413 3.378147 4.967595 4.257497 2.505122 1.426953 0.000000 3.828611 3.704335 3.954139 4.535720 2.453431 2.513839 1.415983 2.455777 0.000000 4.782683 2.502903 4.273233 6.136992 3.746696 3.796498 2.452899 1.411654 2.820817 0.000000 5.000814 4.265044 4.753029 5.802549 1.398655 3.822305 2.472958 2.858859 1.419407 2.468213 0.000000 4.509846 1.479636 4.062789 6.145378 6.565407 4.200441 3.741355 2.483540 4.920596 2.955431 5.194586 0.000000 1.918391 3.629506 2.854878 2.867649 7.729703 3.130079 4.170584 4.391081 5.372977 5.714984 6.514897 4.383119 0.000000 5.379873 3.770769 4.874404 6.486981 2.456144 4.299910 2.827422 2.447011 2.438020 1.409313 1.424480 4.354808 6.637685 0.000000 4.526245 2.511662 3.570036 6.125062 6.770278 4.800023 4.288780 3.145387 5.314150 3.396971 5.482417 1.538448 4.548110 4.632331 0.000000 5.938747 3.865518 4.925021 7.513007 8.079040 6.305262 5.805471 4.584149 6.802735 4.617319 6.839040 2.541410 5.692978 5.830867 1.544284 0.000000 2.504824 2.464962 3.587602 3.548175 5.821066 1.099412 2.171970 2.721787 3.400807 4.100574 4.600412 3.867498 2.818932 4.853753 4.713649 6.120376 0.000000 2.493956 3.844949 3.716427 2.766485 5.038558 1.099493 2.192849 3.465631 2.705103 4.638735 4.118864 5.297532 3.679679 4.891488 5.870209 7.384061 1.841008 0.000000 3.954347 4.565316 4.336174 4.253070 2.697342 2.718717 2.169011 3.443953 1.097113 3.917841 2.183091 5.868873 5.613949 3.437914 6.240131 7.757198 3.704683 2.453287 0.000000 5.523226 2.791519 4.865204 6.981695 4.614398 4.687378 3.452747 2.185506 3.914508 1.093948 3.447595 2.674924 6.219000 2.160159 3.075185 4.005915 4.829047 5.607332 5.011583 0.000000 5.442346 2.132881 4.973592 7.058432 6.497378 4.838966 4.141833 2.751202 5.157227 2.759046 5.181628 1.109623 5.433764 4.132798 2.204868 2.831714 4.526327 5.905616 6.182230 2.154658 0.000000 4.796295 2.042252 4.568626 6.401011 7.539626 4.586465 4.436590 3.334204 5.730157 3.984225 6.150790 1.104337 4.210327 5.386126 2.187913 2.781410 4.015462 5.660457 6.604018 3.712099 1.788937 0.000000 2.445015 4.452024 3.014665 3.096749 8.426247 4.078132 5.032884 5.206720 6.158724 6.447597 7.251107 4.989335 1.098843 7.356205 4.856102 5.844943 3.891152 4.566414 6.372686 6.895142 6.085729 4.793080 0.000000 2.476493 4.203225 3.768733 2.981270 8.133282 3.257836 4.538778 4.938882 5.704436 6.328259 6.957685 5.099100 1.099155 7.201486 5.485889 6.632363 2.788264 3.568972 5.808069 6.894860 6.085003 4.832283 1.820756 0.000000 2.464144 2.856322 3.019186 3.766023 7.650129 3.208548 4.000314 3.878362 5.335129 5.157341 6.342994 3.422015 1.098431 6.244431 3.728352 4.808551 2.692818 4.004507 5.772448 5.514915 4.475116 3.137606 1.828896 1.834044 0.000000 4.625908 2.811080 3.462920 6.154119 5.967813 4.814764 4.030977 2.916650 4.810887 2.822898 4.768841 2.180073 5.075358 3.868722 1.105016 2.186354 4.958163 5.830586 5.768932 2.533263 2.547779 3.100532 5.395798 6.025835 4.400059 0.000000 3.784506 2.689254 2.797538 5.328854 7.016392 4.486890 4.256388 3.404479 5.342333 3.971700 5.734984 2.164063 3.702278 5.124285 1.105172 2.196633 4.430631 5.506683 6.138678 3.904675 3.101728 2.538399 3.861991 4.719635 3.002754 1.762559 0.000000 6.415210 4.664396 5.772942 7.516145 2.696050 5.396654 3.924204 3.434779 3.435512 2.167929 2.185279 5.011544 7.659576 1.096823 5.184191 6.189715 5.928829 5.972176 4.350936 2.471581 4.611843 6.069241 8.339294 8.261868 7.222130 4.326164 5.801131 0.000000 6.727177 4.224822 5.736753 8.331029 8.102072 6.822910 6.149956 4.809303 7.057078 4.566516 6.908008 2.815789 6.576323 5.740439 2.206934 1.107003 6.630938 7.910559 8.079466 3.742065 2.654298 3.146058 6.830402 7.464967 5.644485 2.563331 3.123625 5.937551 0.000000 6.278004 4.689191 5.060427 7.763747 8.441110 6.904252 6.395793 5.268985 7.293710 5.235915 7.281221 3.503317 6.125961 6.312964 2.191343 1.104171 6.835417 7.945686 8.210395 4.669191 3.840563 3.797588 6.105895 7.139870 5.364017 2.520295 2.538692 6.606592 1.784765 0.000000 6.175290 4.154963 5.355447 7.736722 8.919630 6.602436 6.311363 5.133543 7.442769 5.371297 7.623468 2.813602 5.575778 6.670053 2.204693 1.106715 6.252996 7.681686 8.359303 4.798272 3.208204 2.598751 5.681270 6.449528 4.630041 3.114368 2.565942 7.104730 1.787770 1.784485 0.000000 6.940490 6.257047 6.530207 7.559597 1.015175 5.874315 4.574751 4.853106 3.373579 4.074430 2.106718 6.994526 8.556307 2.672878 7.131227 8.324508 6.685003 6.018029 3.708484 4.766744 6.803059 8.016734 9.227649 9.017115 8.409570 6.247796 7.484338 2.481090 8.238257 8.643474 9.229596 0.000000 6.154575 6.229757 6.057708 6.455568 1.015296 5.082304 4.082155 4.857604 2.673475 4.569283 2.106892 7.257022 7.892249 3.376636 7.457113 8.829258 6.014033 4.937411 2.486356 5.508754 7.287376 8.185788 8.571012 8.214175 7.946684 6.691175 7.584483 3.706493 8.934344 9.169002 9.637156 1.741579 0.000000 C11H17NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:16,13,15,14,10,12,9,6,7,11,8,5,3,4,2,1/E:(13,14)/CRV:4.3,5.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33SOO1O1NCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s6;s2s7;s7;s8;s5s9;s2;s1;s10s11;s12;s15;s6;s6;s9;s10;s12;s12;s13;s13;s13;s15;s15;s14;s16;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4628558 0.4015483 0.2471735 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44937 LenC2= 8224 LenP2D= 26227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.24D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1106.08630859972 -1106.24279359829 -0.156484998569 -1106.20469813441 0.038095463879 -1105.23491159235 0.969786542058 -1105.23503358150 -0.000121989156 -1105.11796852477 0.117065056734 -1105.33390191100 -0.215933386234 -1104.55558980809 0.778312102913 -1106.49807698150 -1.942487173410 -1106.46989264260 0.028184338902 -1106.68748433385 -0.217591691246 -1106.70997327812 -0.022488944278 -1106.71662037597 -0.006647097850 -1106.71738935749 -0.000768981512 -1106.71751749811 -0.000128140621 -1106.71753444484 -0.000016946731 -1106.71753707244 -0.000002627602 -1106.71753743970 -0.000000367263 -1106.71753746277 -0.000000023068 -1106.71753746642 -0.000000003651 -1106.71753746695 -0.000000000529 -1106.71753746694 0.000000000005 -1106.71753746695 -0.000000000005 -1106.71753747 23 1.102197250065e+03 -5.146065748531e+03 1.664035591375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389104. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.90D-15 1.00D-09 XBig12= 5.39D+02 1.46D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.90D-15 1.00D-09 XBig12= 2.89D+02 4.02D+00. 99 vectors produced by pass 2 Test12= 8.90D-15 1.00D-09 XBig12= 1.02D+00 1.86D-01. 99 vectors produced by pass 3 Test12= 8.90D-15 1.00D-09 XBig12= 3.04D-04 1.70D-03. 65 vectors produced by pass 4 Test12= 8.90D-15 1.00D-09 XBig12= 3.00D-08 1.76D-05. 8 vectors produced by pass 5 Test12= 8.90D-15 1.00D-09 XBig12= 2.79D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 8.90D-15 1.00D-09 XBig12= 9.44D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.578 -8.367 192.321 -13.992 0.617 113.426 405.318 -29.656 421.437 -36.680 5.802 236.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2195.900S Sat Nov 4 02:28:44 2017 -88.25774 -18.79078 -18.73972 -18.73702 -14.00790 -9.96119 -9.95552 -9.95262 -9.94062 -9.93343 -9.92279 -9.91064 -9.91019 -9.90769 -9.89392 -9.89058 -7.85024 -5.87030 -5.86854 -5.86665 -0.96378 -0.93626 -0.84744 -0.84172 -0.77514 -0.72108 -0.71321 -0.69388 -0.66850 -0.64175 -0.61741 -0.57172 -0.55785 -0.54200 -0.52745 -0.48540 -0.47983 -0.46143 -0.43504 -0.42763 -0.42160 -0.41146 -0.40742 -0.39356 -0.39110 -0.38397 -0.37977 -0.37625 -0.36053 -0.35667 -0.35279 -0.34408 -0.33548 -0.32267 -0.31513 -0.29934 -0.29345 -0.27638 -0.24536 -0.23658 -0.22139 -0.21582 -0.21066 -0.20317 -0.16359 -0.08522 -0.03315 -0.01832 -0.00824 0.00960 0.03046 0.03875 0.05772 0.07168 0.08572 0.09660 0.10288 0.10472 0.11442 0.11745 0.12690 0.13310 0.14179 0.14495 0.15610 0.16132 0.16447 0.17471 0.18219 0.18439 0.18964 0.19438 0.20032 0.21098 0.22795 0.22996 0.24895 0.25357 0.26041 0.26223 0.26975 0.26997 0.27170 0.27923 0.28711 0.29875 0.30260 0.32062 0.33438 0.33813 0.35651 0.36284 0.37402 0.37610 0.38460 0.38814 0.39549 0.40568 0.41349 0.41530 0.42207 0.43643 0.45208 0.45905 0.47274 0.48893 0.49756 0.51054 0.52889 0.53453 0.57138 0.58660 0.59262 0.62473 0.64034 0.65041 0.65502 0.67020 0.68489 0.70360 0.71258 0.74710 0.76784 0.77430 0.79642 0.82413 0.83529 0.85557 0.86265 0.88307 0.90090 0.91975 0.93085 0.93616 0.94886 0.96307 0.96736 0.98908 1.01332 1.03139 1.03716 1.04148 1.07283 1.07893 1.08493 1.11612 1.12862 1.12910 1.14942 1.16951 1.17521 1.20555 1.23504 1.25863 1.30232 1.34270 1.36425 1.40153 1.41424 1.45912 1.51466 1.82874 5.10225 5.11638 5.13908 7.30970 22.28987 22.49359 22.52622 22.53265 22.58323 22.59228 22.63153 22.65440 22.67595 22.70718 22.78362 31.49393 41.42196 41.45387 41.57835 191.53445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O O 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 H 0.946396 -0.301682 -0.558343 -0.577630 -0.709791 -0.799600 0.462136 0.249956 -0.591673 -0.316801 0.540734 -0.298837 -0.772679 -0.441956 -0.365353 -0.686495 0.281413 0.290410 0.234332 0.233314 0.193250 0.213086 0.285052 0.260871 0.277137 0.235070 0.241535 0.219037 0.204639 0.231400 0.207164 0.305381 0.308527 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 O N C C C C C C C C C C C 0.946396 -0.301682 -0.558343 -0.577630 -0.095883 -0.227777 0.462136 0.249956 -0.357341 -0.083487 0.540734 0.107498 0.050382 -0.222919 0.111252 -0.043293 0.00000 -8.30106836e-01 1.58824102e+00 -1.23820913e+00 2.23578013e+02 -8.36730151e+00 1.92320559e+02 -1.39919689e+01 6.16854574e-01 1.13426181e+02 -15.0800 -10.4782 -2.7020 -0.0010 -0.0009 -0.0007 10.1143 30.2858 49.3591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4159 29.9031 49.2640 54.1821 58.6245 83.3576 137.7837 141.8577 164.8211 174.1762 184.2547 206.2916 237.3011 249.2474 263.1581 279.1862 310.7536 323.2322 325.8362 329.0875 348.6148 371.7483 410.3424 442.2234 458.8067 479.6059 526.3902 562.5717 592.8730 628.5870 705.6927 734.9335 745.8516 751.8286 788.4048 806.0030 859.6953 875.8573 877.6646 888.9662 890.9886 923.1884 951.1441 966.0801 976.0986 999.2705 1038.5316 1045.3024 1097.3925 1111.6554 1136.8960 1155.2321 1175.5123 1196.8805 1213.9928 1238.4174 1276.5377 1285.8298 1289.5543 1310.7937 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