Gaussian 09 GINC-KIMIK2031 CBGUSER 000211374 EM64L-G09RevD.01 19-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 273.1607609999998 0 1 AuxInfo=1/0/N:16,17,10,11,15,14,13,9,18,12,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.4,18.1/rA:34S1P4OOOON2C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s3;s8;s4;s5;s9;s8;s12;s13s14;s10;s11;s7s12;s10;s10;s11;s11;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26998.inp" -scrdir="/scratch/" chk=000211374.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 000211374 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 32 31 16 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 31.9720718 30.9737634 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 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 2 3 4 5 8 10 11 7 34 18 9 13 12 23 16 19 20 17 21 22 14 18 15 24 15 25 26 27 28 29 30 31 32 33 1.9026 1.67 1.6313 1.6312 1.3951 1.471 1.4625 1.3894 1.0153 1.301 1.4005 1.4001 1.4004 1.0924 1.5158 1.1072 1.1075 1.5132 1.1117 1.1056 1.4059 1.4799 1.3976 1.0892 1.3978 1.0887 1.0908 1.0956 1.0992 1.1001 1.0974 1.0996 1.1023 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 7 6 3 3 9 8 8 12 4 4 4 16 16 19 5 5 5 17 17 21 9 9 14 8 8 15 12 12 15 13 13 14 10 10 10 27 27 28 11 11 11 30 30 31 7 7 12 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 3 4 5 4 5 5 8 10 11 34 18 9 13 13 12 23 23 16 19 20 19 20 20 17 21 22 21 22 22 14 18 18 15 24 24 15 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 33 114.9234 118.4404 119.9005 98.0508 102.9204 99.0764 115.7953 115.9302 118.9493 103.0047 112.161 118.711 118.3122 122.7699 118.0209 120.5288 121.4502 102.4728 108.7402 109.5671 112.2514 112.1984 111.1962 110.7896 99.3892 111.1513 112.0932 113.155 109.4562 120.3676 120.8124 118.8183 118.0156 120.536 121.4479 120.1117 120.0941 119.7921 120.7119 119.5152 119.7725 111.5378 111.2481 111.0012 108.2635 108.2159 106.3713 111.0378 113.0736 111.7241 106.7059 106.8153 107.1304 118.9676 125.0396 115.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 34 6 6 3 3 13 13 3 3 9 9 8 8 23 23 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 9 9 18 18 9 9 14 14 8 8 24 24 12 12 25 25 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 4 4 4 5 5 5 8 8 10 10 10 11 11 11 7 18 18 9 9 9 9 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 8 8 8 10 10 10 11 11 11 9 13 16 19 20 17 21 22 18 12 33 12 23 12 23 15 24 15 24 14 18 14 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 25 15 25 7 33 7 33 14 26 14 26 13 26 13 26 -58.9482 174.4604 73.1626 -55.1172 68.9818 173.5352 -4.9001 -133.9986 125.5058 -86.8774 98.2033 178.4307 -62.5845 59.1371 82.6313 -159.2988 -44.0866 179.868 179.8116 0.3259 -175.1607 4.7204 -0.4809 179.4003 174.8451 -5.4231 0.1451 179.8769 0.5937 -179.8847 -179.2863 0.2353 177.5817 -61.424 56.8188 61.0933 -177.9125 -59.6696 -64.9843 56.01 174.2528 160.9967 -79.095 41.8602 50.9711 170.8794 -68.1654 -73.4019 46.5065 167.4617 -0.3876 -179.8536 -179.9186 0.6153 43.0523 -137.4162 -137.4188 42.1128 0.0813 179.8515 -179.6479 0.1222 0.0401 -179.7295 179.5078 -0.2618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 204 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 9659 LenP2D= 29745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.55D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00283 0.00406 0.00548 0.00611 0.00800 0.00881 0.01569 0.01724 0.01831 0.02053 0.02072 0.02081 0.02097 0.02111 0.02120 0.02135 0.02300 0.02687 0.03003 0.05087 0.05555 0.05582 0.05636 0.05662 0.05716 0.05745 0.05828 0.05899 0.11025 0.11766 0.12568 0.12902 0.13380 0.13866 0.15777 0.15958 0.15985 0.15999 0.16000 0.16002 0.16011 0.16020 0.16047 0.16147 0.16288 0.16850 0.17049 0.19976 0.20811 0.21936 0.22050 0.22282 0.22431 0.23005 0.23539 0.23851 0.24382 0.25179 0.25371 0.26676 0.29174 0.30888 0.31355 0.32591 0.32872 0.32910 0.33131 0.33332 0.33485 0.33698 0.33739 0.33836 0.33984 0.34222 0.34479 0.34643 0.34754 0.34927 0.34992 0.35553 0.36357 0.38802 0.40006 0.41543 0.42206 0.45102 0.45171 0.45411 0.45630 0.45882 0.46108 0.46437 0.49538 0.50350 0.69594 RFO step: Lambda=-1.76144191D-08. 1 2 3 0.00124389 0.00000107 0.00000000 0.00000050 0.00000001 0.00000001 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 A56 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 3.90226 3.31935 3.24383 3.24733 2.68866 2.83123 2.83468 2.76362 1.87404 2.48899 2.65653 2.67225 2.68703 2.06594 2.88142 2.08927 2.09242 2.88867 2.08360 2.09112 2.68790 2.77773 2.66775 2.06698 2.66765 2.07168 2.06920 2.08958 2.08433 2.08404 2.09146 2.08586 2.08585 2.08295 2.05119 2.06499 2.06242 1.70235 1.77719 1.74245 2.12853 2.06098 2.09923 1.79461 1.91192 2.10240 2.05234 2.12629 2.08100 2.09967 2.10245 1.84878 1.88973 1.89873 1.95502 1.95730 1.91143 1.93063 1.79796 1.91099 1.96130 1.94610 1.91110 2.08376 2.12526 2.07416 2.07199 2.08600 2.12519 2.10090 2.08776 2.09452 2.10219 2.08777 2.09320 1.91358 1.93354 1.93150 1.89497 1.89418 1.89521 1.90854 1.93556 1.94271 1.88777 1.89186 1.89607 2.11319 2.10472 2.06525 -1.02763 3.03062 1.25465 -0.89984 1.31546 3.12114 -0.26675 -2.54210 1.99711 -1.14704 2.06369 3.02167 -1.16165 0.91434 1.70697 -2.47674 -0.44452 3.12934 -3.14002 0.00838 -3.08321 0.04646 -0.01374 3.11593 3.06673 -0.06989 -0.00472 -3.14134 0.02164 -3.12417 -3.10800 0.02937 3.13136 -1.06067 1.04247 1.07456 -3.11747 -1.01433 -1.08292 1.00823 3.11137 3.03285 -1.17006 0.94306 1.03402 3.11430 -1.05577 -1.11930 0.96098 3.07410 -0.01148 3.13383 3.13421 -0.00367 0.07294 -3.07532 -3.07286 0.06208 0.01518 -3.13453 -3.13150 0.00196 -0.00715 -3.14059 3.13072 -0.00273 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00005 -0.00005 -0.00001 -0.00003 0.00005 0.00000 -0.00005 -0.00035 -0.00016 -0.00019 0.00100 0.00092 0.00104 0.00022 0.00007 0.00006 0.00113 0.00110 -0.00073 -0.00077 -0.00072 -0.00041 -0.00044 -0.00045 0.00014 -0.00009 -0.00020 -0.00003 -0.00009 0.00000 -0.00006 0.00005 0.00001 0.00001 -0.00003 -0.00003 -0.00008 0.00003 -0.00002 -0.00010 -0.00007 -0.00011 -0.00013 -0.00010 -0.00014 -0.00004 -0.00001 -0.00005 -0.00010 -0.00014 -0.00010 -0.00012 -0.00016 -0.00012 -0.00003 -0.00007 -0.00003 0.00005 0.00001 0.00010 0.00006 -0.00025 -0.00014 -0.00029 -0.00018 0.00001 -0.00001 0.00005 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00006 -0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00002 -0.00001 0.00000 0.00007 -0.00002 0.00006 0.00003 -0.00004 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-0.00009 0.00001 0.00011 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00013 0.00003 -0.00002 0.00019 -0.00002 0.00019 -0.00009 -0.00026 -0.00008 -0.00006 0.00017 -0.00012 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00006 -0.00001 -0.00002 0.00012 -0.00005 -0.00007 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00010 0.00006 -0.00005 -0.00004 -0.00004 0.00004 0.00003 -0.00007 -0.00047 -0.00028 -0.00029 0.00172 0.00159 0.00178 0.00044 0.00030 0.00028 0.00114 0.00108 -0.00100 -0.00104 -0.00102 -0.00036 -0.00035 -0.00041 -0.00017 -0.00006 0.00008 -0.00007 -0.00010 -0.00001 -0.00004 0.00008 0.00003 0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00000 -0.00018 -0.00014 -0.00019 -0.00020 -0.00016 -0.00021 -0.00013 -0.00008 -0.00013 -0.00018 -0.00020 -0.00015 -0.00018 -0.00021 -0.00015 -0.00018 -0.00020 -0.00015 0.00003 0.00002 0.00005 0.00003 -0.00023 -0.00037 -0.00025 -0.00038 0.00000 -0.00002 0.00006 0.00004 -0.00002 -0.00001 -0.00001 0.00001 3.90236 3.31920 3.24392 3.24751 2.68858 2.83114 2.83469 2.76373 1.87404 2.48897 2.65653 2.67226 2.68701 2.06594 2.88145 2.08927 2.09242 2.88865 2.08361 2.09111 2.68790 2.77775 2.66774 2.06698 2.66765 2.07167 2.06920 2.08957 2.08433 2.08405 2.09146 2.08587 2.08586 2.08295 2.05115 2.06486 2.06245 1.70234 1.77738 1.74243 2.12872 2.06089 2.09898 1.79453 1.91186 2.10257 2.05222 2.12625 2.08102 2.09964 2.10246 1.84880 1.88976 1.89877 1.95496 1.95729 1.91141 1.93075 1.79791 1.91092 1.96129 1.94611 1.91111 2.08378 2.12528 2.07411 2.07201 2.08599 2.12517 2.10087 2.08777 2.09453 2.10220 2.08775 2.09321 1.91362 1.93355 1.93150 1.89498 1.89416 1.89517 1.90851 1.93566 1.94277 1.88772 1.89182 1.89603 2.11324 2.10475 2.06518 -1.02810 3.03034 1.25436 -0.89813 1.31704 3.12292 -0.26631 -2.54180 1.99739 -1.14590 2.06477 3.02066 -1.16269 0.91331 1.70661 -2.47710 -0.44493 3.12918 -3.14007 0.00847 -3.08327 0.04636 -0.01374 3.11588 3.06681 -0.06986 -0.00471 -3.14138 0.02163 -3.12420 -3.10798 0.02937 3.13118 -1.06081 1.04228 1.07436 -3.11763 -1.01454 -1.08305 1.00815 3.11124 3.03267 -1.17026 0.94291 1.03384 3.11409 -1.05592 -1.11948 0.96078 3.07395 -0.01145 3.13384 3.13426 -0.00364 0.07270 -3.07569 -3.07311 0.06169 0.01518 -3.13455 -3.13145 0.00200 -0.00717 -3.14060 3.13071 -0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.004333 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.016121e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 2 3 4 5 8 10 11 7 34 18 9 13 12 23 16 19 20 17 21 22 14 18 15 24 15 25 26 27 28 29 30 31 32 33 2.065 1.7565 1.7166 1.7184 1.4228 1.4982 1.5 1.4624 0.9917 1.3171 1.4058 1.4141 1.4219 1.0932 1.5248 1.1056 1.1073 1.5286 1.1026 1.1066 1.4224 1.4699 1.4117 1.0938 1.4117 1.0963 1.095 1.1058 1.103 1.1028 1.1068 1.1038 1.1038 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 7 6 3 3 9 8 8 12 4 4 4 16 16 19 5 5 5 17 17 21 9 9 14 8 8 15 12 12 15 13 13 14 10 10 10 27 27 28 11 11 11 30 30 31 7 7 12 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 3 4 5 4 5 5 8 10 11 34 18 9 13 13 12 23 23 16 19 20 19 20 20 17 21 22 21 22 22 14 18 18 15 24 24 15 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 33 117.5243 118.3151 118.1682 97.5377 101.8253 99.835 121.956 118.0857 120.2772 102.8236 109.5449 120.4587 117.5905 121.8276 119.2328 120.302 120.4617 105.9273 108.2735 108.7891 112.0142 112.1453 109.5169 110.617 103.0153 109.4917 112.3744 111.5033 109.4982 119.3907 121.7683 118.8405 118.7161 119.519 121.7643 120.3725 119.6199 120.0073 120.4468 119.6201 119.9314 109.6399 110.784 110.6669 108.5738 108.5287 108.5874 109.3512 110.8992 111.3093 108.1612 108.3955 108.6369 121.0771 120.5917 118.33 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 34 6 6 3 3 13 13 3 3 9 9 8 8 23 23 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 9 9 18 18 9 9 14 14 8 8 24 24 12 12 25 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 3 3 3 4 4 4 5 5 5 8 8 10 10 10 11 11 11 7 18 18 9 9 9 9 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 8 8 8 10 10 10 11 11 11 9 13 16 19 20 17 21 22 18 12 33 12 23 12 23 15 24 15 24 14 18 14 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 25 15 25 7 33 7 33 14 26 14 26 13 26 13 -58.8789 173.6419 71.8861 -51.5572 75.37 178.8283 -15.2837 -145.6514 114.426 -65.7207 118.2405 173.1287 -66.5576 52.3875 97.8023 -141.9069 -25.4694 179.2982 -179.9097 0.4804 -176.6547 2.6617 -0.787 178.5294 175.7105 -4.0043 -0.2706 -179.9854 1.2401 -179.0018 -178.0752 1.6828 179.4138 -60.772 59.729 61.568 -178.6178 -58.1168 -62.0468 57.7673 178.2683 173.7694 -67.0395 54.0332 59.2451 178.4363 -60.491 -64.1311 55.0601 176.1328 -0.6579 179.555 179.577 -0.2101 4.1789 -176.2026 -176.0618 3.5567 0.8699 -179.5955 -179.422 0.1126 -0.4094 -179.9425 179.3769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:16,17,10,11,15,14,13,9,18,12,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.4,18.1/rA:34S1P4OOOON2C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s3;s8;s4;s5;s9;s8;s12;s13s14;s10;s11;s7s12;s10;s10;s11;s11;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.902646 0.000000 3.014477 1.670027 0.000000 3.039341 1.631314 2.492644 0.000000 3.061903 1.631223 2.582271 2.482264 0.000000 7.986448 7.099503 6.581376 8.241697 6.106262 0.000000 6.627159 5.766494 5.247632 6.975454 4.889088 1.389353 0.000000 3.434913 2.600553 1.395070 3.808314 3.150863 5.661167 4.307274 0.000000 4.391234 3.373173 2.405197 4.569884 3.224166 4.288139 2.955560 1.400543 0.000000 3.483411 2.631262 3.034365 1.470973 3.871658 9.379036 8.077311 4.369714 5.402514 0.000000 3.310622 2.666305 3.813015 3.656346 1.462476 6.039632 4.915178 4.058592 3.951886 5.012445 0.000000 5.317050 4.628598 3.672238 5.928661 4.456973 3.622834 2.397441 2.401160 1.400424 6.699505 4.904030 0.000000 3.645301 3.474191 2.399854 4.698036 4.335244 6.389795 5.069856 1.400113 2.458575 4.933945 5.068014 2.816923 0.000000 5.462817 5.177070 4.161482 6.547244 5.363243 4.646559 3.556567 2.769289 2.434880 7.094293 5.768563 1.405948 2.429462 0.000000 4.728807 4.701183 3.665746 6.024836 5.307059 5.942747 4.746311 2.398262 2.815187 6.329407 5.832693 2.429467 1.397550 1.397778 0.000000 4.841150 3.871974 4.302165 2.329040 4.764774 10.350713 9.118091 5.688435 6.579600 1.515770 5.895878 7.931209 6.363863 8.444417 7.752067 0.000000 3.621402 3.361588 4.096523 4.726051 2.449438 5.089364 3.955355 3.811180 3.472609 5.959995 1.513243 4.038648 4.620987 4.803620 5.052660 7.044209 0.000000 6.533861 5.741350 4.908839 6.982264 5.206126 2.233055 1.300995 3.770861 2.504906 7.898686 5.464613 1.479920 4.296467 2.484508 3.772869 9.027962 4.496879 0.000000 3.811970 2.878689 2.633864 2.106206 4.191880 9.133472 7.833295 3.901776 5.009466 1.107183 5.457012 6.244233 4.354411 6.548907 5.734495 2.189614 6.207960 7.494510 0.000000 3.047425 2.863524 3.525095 2.116967 4.271269 9.882641 8.539976 4.713179 5.860397 1.107507 5.185652 7.075610 5.048465 7.317974 6.425468 2.189206 6.064224 8.346392 1.827329 0.000000 4.362543 3.477237 4.516745 4.148363 1.976186 5.958874 5.004297 4.816033 4.487599 5.592005 1.111743 5.429632 5.953935 6.461347 6.680675 6.257389 2.188923 5.751853 6.075608 5.894447 0.000000 2.979677 2.830888 4.287667 3.671777 2.127895 7.075668 5.943034 4.674072 4.817914 4.910382 1.105564 5.771798 5.519878 6.480530 6.365076 5.759035 2.197243 6.442212 5.522614 4.881785 1.810260 0.000000 4.717838 3.373564 2.642285 4.359225 2.776926 4.032930 2.788748 2.170095 1.092432 5.386337 3.568163 2.179687 3.442235 3.433594 3.907449 6.384900 3.337905 2.749458 5.110783 5.974135 3.860209 4.553290 0.000000 3.410448 3.544836 2.633158 4.591540 4.739698 7.467383 6.134524 2.167104 3.439368 4.525864 5.512743 3.905988 1.089206 3.423689 2.174366 5.988876 5.237157 5.385631 3.916027 4.480157 6.465168 5.781383 4.331480 0.000000 6.409990 6.233940 5.250052 7.629476 6.352805 4.658950 3.813747 3.858012 3.420300 8.173116 6.637277 2.167287 3.412123 1.088747 2.156711 9.530051 5.531939 2.688758 7.613546 8.369401 7.295389 7.353539 4.334844 4.320487 0.000000 5.277741 5.527580 4.549287 6.825559 6.271679 6.788246 5.665108 3.390679 3.905926 6.971931 6.739772 3.416607 2.155199 2.158163 1.090755 8.423357 5.916538 4.641649 6.342884 6.950789 7.641443 7.176416 4.998204 2.503259 2.480353 0.000000 5.533523 4.758685 5.027399 3.320340 5.790912 11.266713 10.020243 6.378422 7.368492 2.171945 6.926582 8.679676 6.894097 9.082110 8.281906 1.095638 8.021585 9.837452 2.557700 2.581703 7.333819 6.753162 7.259400 6.388453 10.154826 8.859432 0.000000 4.953276 4.131890 4.918010 2.585672 4.843161 10.701823 9.485981 6.288906 7.112735 2.171013 5.778596 8.480509 7.016735 9.049873 8.398658 1.099157 7.057278 9.524990 3.105208 2.523328 6.062491 5.489211 6.844416 6.667640 10.136077 9.089368 1.778590 0.000000 5.424793 4.114162 4.327859 2.542798 4.732348 10.001152 8.842152 5.710474 6.429016 2.168646 5.971062 7.801992 6.546059 8.447197 7.893804 1.100107 7.138279 8.786245 2.543138 3.102213 6.182213 6.006064 6.098849 6.317144 9.529185 8.647777 1.778825 1.760690 0.000000 4.489321 4.397730 5.192849 5.689818 3.384324 5.149860 4.225814 4.856379 4.394362 6.955049 2.164847 4.757637 5.597736 5.504312 5.879280 7.981108 1.097427 4.962778 7.264969 7.015666 2.487701 2.640496 4.211803 6.229956 6.090507 6.687574 8.977928 7.901549 8.075217 0.000000 3.013704 3.272904 3.974722 4.802582 2.904698 5.601793 4.389587 3.559223 3.516110 5.847215 2.191659 3.965482 4.064000 4.417117 4.457252 7.081112 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4.914298 7.129358 6.451238 4.338730 0.000000 6.870210 6.485705 5.323518 7.872223 6.616759 4.769128 4.006618 3.902925 3.448320 8.490163 7.254401 2.183203 3.442420 1.096285 2.177739 9.859428 6.432979 2.694113 7.938099 8.677576 8.027008 7.850384 4.358143 4.359610 0.000000 6.105389 5.923102 4.595091 7.098273 6.686349 6.924055 5.840313 3.425526 3.929045 7.284280 7.581345 3.450037 2.172535 2.175840 1.094974 8.685385 7.152357 4.664754 6.557166 7.367159 8.476335 7.936443 5.021968 2.528800 2.506276 0.000000 5.666072 4.893050 5.288508 3.389062 6.010467 11.663067 10.245726 6.658109 7.707122 2.163570 7.007294 9.033923 7.125131 9.388331 8.531429 1.105757 8.293427 10.218192 2.541405 2.547322 7.275008 6.709060 7.636868 6.549141 10.465970 9.069773 0.000000 5.110582 4.262662 5.149820 2.665431 5.023357 10.968391 9.612463 6.561395 7.373108 2.176023 5.784972 8.772549 7.326452 9.364799 8.723096 1.102977 7.203683 9.793620 3.107878 2.536244 5.898472 5.429194 7.079845 6.974424 10.460200 9.423279 1.793382 0.000000 5.690092 4.329362 4.614080 2.654790 5.039520 10.518811 9.155225 6.012573 6.846059 2.174430 6.152811 8.218667 6.742700 8.770577 8.118061 1.102825 7.475366 9.266656 2.533695 3.109256 6.243496 6.099850 6.602659 6.399206 9.855735 8.806362 1.792751 1.791154 0.000000 4.695328 4.598146 5.601568 5.831572 3.442380 5.315619 4.602500 5.547367 4.843341 7.146900 2.163970 5.442729 6.662078 6.577815 7.112134 8.106411 1.106754 5.348901 7.607793 7.126542 2.529938 2.550824 4.180863 7.354194 7.238856 8.086765 9.092601 7.881029 8.308571 0.000000 3.404099 3.460207 4.234467 5.008859 2.812512 5.090330 4.041277 4.006541 3.479148 6.172487 2.181472 4.101928 4.985237 5.062790 5.442095 7.365165 1.103792 4.380296 6.453953 6.100798 3.112902 2.515309 3.130648 5.660931 5.799238 6.380614 8.266218 7.343925 7.631097 1.790197 0.000000 4.761743 4.047854 4.549786 5.325458 2.715542 3.950334 3.011082 4.315086 3.358405 6.698420 2.186625 3.963449 5.524607 5.252857 5.909855 7.707564 1.103786 3.827667 6.948813 6.901833 2.565938 3.111899 2.561929 6.348587 5.946465 6.955656 8.713128 7.692487 7.727608 1.792839 1.793153 0.000000 7.427093 6.781696 5.928606 8.182806 6.279915 2.405964 2.104147 4.654903 3.501399 9.156216 6.632956 2.216603 4.918314 2.694116 4.102949 10.405089 5.576859 1.102249 8.807452 9.450244 7.175637 7.444275 3.856316 5.996961 2.430178 4.785498 11.200670 10.842606 10.286089 6.207285 5.265048 4.792883 0.000000 8.130709 7.216131 6.948291 8.409055 5.966197 0.991697 1.940617 6.173332 4.770776 9.734348 5.838574 4.354076 7.075600 5.548370 6.797230 10.715207 4.766765 3.063305 9.703855 10.127330 5.898842 6.830299 4.256450 8.137980 5.673996 7.717522 11.704362 10.879991 10.483628 5.010761 5.109465 3.728308 3.366809 0.000000 0.4919993 0.1976180 0.1669210 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 9533 LenP2D= 28981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.48D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1522.06430928783 -1522.13151816271 -0.067208874877 -1522.42153183695 -0.290013674242 -1522.43756927364 -0.016037436687 -1522.48186405604 -0.044294782399 -1522.48516071714 -0.003296661105 -1522.48594792006 -0.000787202914 -1522.48598048523 -0.000032565171 -1522.48598879780 -0.000008312576 -1522.48633936673 -0.000350568932 -1522.48633977213 -0.000000405397 -1522.48633978094 -0.000000008810 -1522.48634003029 -0.000000249343 -1522.48634005298 -0.000000022691 -1522.48634005481 -0.000000001838 -1522.48634005509 -0.000000000281 -1522.48634005512 -0.000000000031 -1522.48634005512 0.000000000003 -1522.48634006 18 1.518041833853e+03 -6.938027858692e+03 2.222729805472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98537273e-01 1.47152721e-01 -4.10805809e-02 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 16 15 8 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 0.002346610 -0.006168915 -0.085635787 0.003914409 -0.000174140 0.026167595 -0.006789750 -0.020320518 0.019710707 0.029106191 -0.001417398 0.016820795 -0.007195406 0.022967761 0.016972361 -0.018595581 0.041537753 0.018439284 0.028085173 -0.010210397 -0.012684881 -0.009481092 -0.007837249 0.006500964 0.005873111 0.001056438 0.000351793 0.011806891 -0.003153025 0.007727689 -0.001187473 0.023557704 0.011317059 -0.012356766 0.010067869 0.007103830 0.002232469 -0.002386551 -0.001879214 -0.005677833 -0.004171401 -0.000178757 -0.005193364 -0.007451160 -0.008790711 0.007445728 -0.002154394 0.004176076 -0.012024614 0.000482518 -0.004970455 0.001547636 -0.017941822 -0.006414869 0.001223402 -0.000272505 -0.002440515 -0.001580027 -0.001509609 0.000434785 -0.001682254 0.001372684 -0.008891515 -0.000039386 -0.001201829 -0.000319035 0.000056384 -0.000623153 0.000920637 0.002725861 -0.001368879 -0.000015872 -0.004860451 0.000012627 -0.000212063 -0.001256082 -0.002063833 -0.002098066 0.003231965 -0.005757328 -0.000697817 0.000861981 0.001793661 -0.003572652 -0.002951352 -0.001454982 0.001819739 0.000317843 0.006417758 -0.001701690 0.002737368 -0.002815541 -0.001475701 0.001108624 0.002147985 0.002297055 -0.003757674 0.006004244 0.000051571 -0.009992543 -0.016964372 0.001167661 0.085635787 0.013054206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1522.52771080431 -1522.52772479820 -0.000013993893 -1522.52772457965 0.000000218549 -1522.52772488016 -0.000000300502 -1522.52772488794 -0.000000007786 -1522.52772489016 -0.000000002214 -1522.52772489043 -0.000000000276 -1522.52772489038 0.000000000052 -1522.52772489044 -0.000000000060 -1522.52772489 9 1.516630493108e+03 -6.807467392137e+03 2.158421763609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -88.066411 -76.516636 -18.808911 -18.806955 -18.802636 -18.799467 -14.060748 -9.977982 -9.962688 -9.961100 -9.946306 -9.935702 -9.921545 -9.920366 -9.920043 -9.914727 -9.895648 -9.890561 -7.667000 -6.485236 -5.693465 -5.679616 -5.679401 -4.701586 -4.701427 -4.701117 -0.989412 -0.986188 -0.947424 -0.936531 -0.813889 -0.781477 -0.717133 -0.696055 -0.688397 -0.685267 -0.668774 -0.599670 -0.590866 -0.565036 -0.563910 -0.534605 -0.510734 -0.486000 -0.474828 -0.465046 -0.455675 -0.430489 -0.425862 -0.420640 -0.412855 -0.399668 -0.392066 -0.382201 -0.375373 -0.373918 -0.371259 -0.361968 -0.347732 -0.344516 -0.339139 -0.331244 -0.330097 -0.325951 -0.318913 -0.301030 -0.289792 -0.283765 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5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 34 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|34 H 1S|2S 0.74114 1.22721 0.97898 1.00887 1.08280 0.91946 1.80484 1.80461 1.78350 0.21098 0.21092 0.21406 0.76521 0.76323 0.49811 0.92332 0.91441 0.38723 0.74235 1.22715 0.95607 1.02480 1.03480 0.46138 1.82772 1.82730 1.83092 0.16645 0.16653 0.16287 0.52036 0.51637 0.60145 0.38749 0.36077 0.30600 1.13241 0.85932 0.94066 0.94826 1.01135 1.17909 1.21943 0.28168 0.46060 0.47731 1.13249 0.85929 0.94640 0.95868 1.05809 1.12459 1.20069 0.34322 0.37978 0.45639 1.13246 0.85934 0.94369 0.94751 1.27906 0.96423 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-109.5013 -100.1035 -130.9758 -2.3112 2.6252 3.8518 4.0256 13.4234 -17.4489 -2.3112 2.6252 3.8518 -96.1044 13.4206 33.9374 -56.0371 -61.9969 6.3237 -66.6177 -1.1831 10.7166 -19.4355 -5510.5707 -1830.4564 -921.2401 211.1507 359.6838 180.1569 58.5564 295.7213 -44.6389 -1192.4724 -1182.4249 -476.8148 3.7619 42.8977 50.0606 0 -1522.5277249 4.376E-9 1.138E-5 2.9929117,9.9799398,-12.9728515,-1.7183296,1.9517594,2.8637203 C01 [X(C11H16N1O4P1S1)] -0.0527717 0.0138617 0.0325128 @ 0.000004842 -0.000009614 -0.000005519 -0.000008046 -0.000032301 0.000033019 0.000021357 0.000004775 -0.000047907 -0.000016565 -0.000010163 0.000016876 0.000010562 0.000024127 0.000012324 -0.000016962 0.000010017 -0.000004923 0.000014161 -0.000015956 -0.000012609 0.000001268 0.000013612 0.000023472 -0.000017161 -0.000001774 -0.000004463 -0.000001784 0.000006857 -0.000010635 -0.000015122 0.000010600 -0.000014717 0.000016612 -0.000001450 -0.000000280 -0.000001365 -0.000001310 0.000004818 -0.000008094 0.000002929 0.000000322 0.000000213 -0.000002100 0.000000610 0.000000836 -0.000013063 -0.000005741 0.000026584 -0.000005459 0.000000104 -0.000003738 0.000035664 0.000016537 0.000000590 0.000000284 0.000007027 -0.000000832 -0.000002240 0.000006053 0.000003108 -0.000000308 -0.000005451 0.000001441 -0.000011012 0.000000995 0.000002696 0.000002014 -0.000004899 -0.000001125 -0.000000860 0.000001356 -0.000000466 0.000001839 -0.000000381 -0.000000493 -0.000000693 0.000002394 -0.000001963 0.000000887 0.000009944 0.000001152 0.000001942 0.000004990 -0.000001855 0.000002298 0.000009170 -0.000002440 -0.000000600 -0.000003485 -0.000005296 -0.000000422 -0.000007004 -0.000004625 -0.000001465 -0.000003245 -0.000001408 -0.000004596 -0.000011512 0.000003920 -0.000002459 -0.000007240 273.1607609999998 AuxInfo=1/0/N:16,17,10,11,15,14,13,9,18,12,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.4,18.1/rA:34S1P4OOOON2C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s3;s8;s4;s5;s9;s8;s12;s13s14;s10;s11;s7s12;s10;s10;s11;s11;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000211374 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.1607609999998 0 1 AuxInfo=1/0/N:16,17,10,11,15,14,13,9,18,12,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.4,18.1/rA:34S1P4OOOON2C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s3;s8;s4;s5;s9;s8;s12;s13s14;s10;s11;s7s12;s10;s10;s11;s11;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30006.inp" -scrdir="/scratch/" chk=000211374-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 000211374 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 32 31 16 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 31.9720718 30.9737634 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 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000076 0.131535 0.029690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.900735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.8874330998 228 520 228 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:16,17,10,11,15,14,13,9,18,12,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.4,18.1/rA:34S1P4OOOON2C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s3;s8;s4;s5;s9;s8;s12;s13s14;s10;s11;s7s12;s10;s10;s11;s11;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.064989 0.000000 3.271392 1.756525 0.000000 3.251677 1.716563 2.612092 0.000000 3.250748 1.718415 2.697305 2.628163 0.000000 7.967083 7.126765 6.683575 8.408727 6.068139 0.000000 6.636645 5.718709 5.222753 7.016253 4.775463 1.462444 0.000000 3.811012 2.784799 1.422777 3.989378 3.348586 5.744236 4.303137 0.000000 4.483326 3.405717 2.455252 4.717969 3.253460 4.347955 2.900791 1.405772 0.000000 3.692346 2.759136 3.263679 1.498225 4.057421 9.650087 8.218566 4.637832 5.659508 0.000000 3.513061 2.793273 4.043138 3.743290 1.500050 6.076733 4.980642 4.475065 4.148341 5.126983 0.000000 5.509533 4.741905 3.747330 6.119473 4.563044 3.678895 2.427794 2.439343 1.421916 6.991684 5.236001 0.000000 4.367468 3.821487 2.426440 4.937672 4.683727 6.493122 5.139739 1.414092 2.464253 5.231660 5.741998 2.846243 0.000000 5.912499 5.418124 4.227396 6.779401 5.618079 4.748864 3.697538 2.806643 2.455634 7.402768 6.356466 1.422377 2.450599 0.000000 5.418861 5.042398 3.715703 6.280049 5.664539 6.062036 4.883228 2.431236 2.834077 6.640161 6.567812 2.458948 1.411713 1.411661 0.000000 5.041284 4.034480 4.568117 2.413178 4.993808 10.721395 9.325821 5.980465 6.910015 1.524781 5.989177 8.280956 6.631658 8.767614 8.038349 0.000000 4.001168 3.641844 4.518333 4.960776 2.490310 4.952147 3.987976 4.465218 3.798183 6.282706 1.528618 4.533699 5.627258 5.683049 6.148118 7.311931 0.000000 6.535012 5.760839 4.981233 7.138384 5.190509 2.272082 1.317119 3.800006 2.526517 8.169358 5.590298 1.469911 4.315665 2.490152 3.791120 9.388916 4.627363 0.000000 4.049038 3.028070 2.902702 2.122679 4.419616 9.525641 8.073818 4.191900 5.354912 1.105593 5.658048 6.609292 4.586508 6.868022 5.991796 2.193418 6.653938 7.877996 0.000000 3.167518 2.923378 3.695763 2.130571 4.393822 10.017049 8.586193 4.947099 6.012986 1.107260 5.244648 7.285752 5.409830 7.612573 6.790486 2.196323 6.336733 8.490001 1.807296 0.000000 4.504383 3.564084 4.748424 4.132382 2.052032 6.296909 5.329485 5.264624 4.837914 5.580298 1.102593 5.925372 6.603446 7.145217 7.431811 6.205611 2.198984 6.125233 6.178379 5.819554 0.000000 2.989765 2.824745 4.381298 3.681014 2.140650 7.032916 5.928970 4.944014 4.857315 4.900309 1.106574 5.954532 6.085456 6.937003 6.991744 5.752664 2.191176 6.430238 5.567896 4.809515 1.804078 0.000000 4.572109 3.247925 2.693933 4.454184 2.567315 4.052093 2.612607 2.173076 1.093250 5.616911 3.403336 2.189336 3.450895 3.451037 3.927047 6.734699 3.137322 2.767344 5.480086 6.044454 3.935128 4.270548 0.000000 4.339848 3.957120 2.631325 4.835646 5.139427 7.577788 6.208590 2.172610 3.444689 4.810446 6.253869 3.939750 1.093797 3.451779 2.194325 6.204641 6.324433 5.409313 4.053340 4.914298 7.129358 6.451237 4.338729 0.000000 6.870210 6.485705 5.323517 7.872223 6.616759 4.769128 4.006619 3.902924 3.448320 8.490163 7.254401 2.183203 3.442419 1.096285 2.177739 9.859427 6.432979 2.694113 7.938098 8.677576 8.027008 7.850383 4.358142 4.359610 0.000000 6.105388 5.923102 4.595090 7.098274 6.686349 6.924055 5.840313 3.425526 3.929044 7.284280 7.581344 3.450037 2.172535 2.175840 1.094974 8.685385 7.152356 4.664753 6.557166 7.367159 8.476335 7.936443 5.021967 2.528800 2.506276 0.000000 5.666071 4.893050 5.288508 3.389062 6.010466 11.663067 10.245726 6.658109 7.707122 2.163570 7.007294 9.033922 7.125131 9.388331 8.531428 1.105758 8.293426 10.218191 2.541405 2.547322 7.275009 6.709060 7.636868 6.549140 10.465970 9.069773 0.000000 5.110582 4.262662 5.149821 2.665431 5.023357 10.968391 9.612463 6.561396 7.373108 2.176023 5.784972 8.772549 7.326453 9.364799 8.723097 1.102977 7.203683 9.793620 3.107879 2.536244 5.898473 5.429194 7.079845 6.974424 10.460200 9.423280 1.793382 0.000000 5.690092 4.329362 4.614080 2.654789 5.039519 10.518811 9.155226 6.012574 6.846059 2.174430 6.152811 8.218667 6.742700 8.770577 8.118061 1.102825 7.475366 9.266656 2.533695 3.109256 6.243497 6.099850 6.602660 6.399206 9.855735 8.806362 1.792751 1.791154 0.000000 4.695329 4.598147 5.601568 5.831572 3.442380 5.315619 4.602500 5.547368 4.843341 7.146900 2.163970 5.442729 6.662078 6.577815 7.112134 8.106410 1.106755 5.348901 7.607794 7.126542 2.529938 2.550824 4.180864 7.354194 7.238856 8.086765 9.092601 7.881029 8.308571 0.000000 3.404100 3.460208 4.234467 5.008860 2.812512 5.090330 4.041277 4.006541 3.479148 6.172488 2.181472 4.101927 4.985237 5.062790 5.442095 7.365165 1.103792 4.380296 6.453953 6.100799 3.112902 2.515309 3.130648 5.660931 5.799238 6.380614 8.266219 7.343926 7.631097 1.790197 0.000000 4.761742 4.047854 4.549786 5.325457 2.715542 3.950335 3.011083 4.315086 3.358405 6.698420 2.186625 3.963449 5.524607 5.252857 5.909856 7.707563 1.103786 3.827668 6.948813 6.901833 2.565937 3.111899 2.561929 6.348586 5.946465 6.955656 8.713127 7.692486 7.727607 1.792839 1.793152 0.000000 7.427093 6.781696 5.928606 8.182806 6.279915 2.405964 2.104148 4.654903 3.501400 9.156216 6.632956 2.216604 4.918314 2.694116 4.102949 10.405089 5.576859 1.102249 8.807452 9.450245 7.175638 7.444274 3.856316 5.996961 2.430178 4.785498 11.200670 10.842607 10.286089 6.207286 5.265048 4.792884 0.000000 8.130709 7.216131 6.948291 8.409055 5.966197 0.991697 1.940617 6.173332 4.770776 9.734348 5.838574 4.354076 7.075599 5.548370 6.797231 10.715206 4.766765 3.063305 9.703855 10.127331 5.898842 6.830298 4.256451 8.137980 5.673997 7.717522 11.704362 10.879991 10.483628 5.010761 5.109464 3.728309 3.366810 0.000000 C11H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:16,17,10,11,15,14,13,9,18,12,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.4,18.1/rA:34S1P4OOOON2C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s3;s8;s4;s5;s9;s8;s12;s13s14;s10;s11;s7s12;s10;s10;s11;s11;s9;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4919993 0.1976180 0.1669210 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= 11026 NPrTT= 54380 LenC2= 9533 LenP2D= 28981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.48D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1522.09222769415 -1522.08970275582 0.002524938327 -1522.44492916470 -0.355226408883 -1522.43742745094 0.007501713758 -1522.52116123267 -0.083733781729 -1522.52651514898 -0.005353916309 -1522.52753221436 -0.001017065375 -1522.52763819695 -0.000105982597 -1522.52765180338 -0.000013606430 -1522.52768455277 -0.000032749387 -1522.52768303520 0.000001517565 -1522.52768525606 -0.000002220856 -1522.52768532456 -0.000000068501 -1522.52768537024 -0.000000045681 -1522.52768538012 -0.000000009878 -1522.52768538059 -0.000000000465 -1522.52768538065 -0.000000000067 -1522.52768538066 -0.000000000001 -1522.52768538 18 1.516630590894e+03 -6.807467333623e+03 2.158421624248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789228. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.31D+02 1.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.02D+02 2.81D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.19D+00 2.17D-01. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.67D-03 5.02D-03. 75 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.36D-07 4.79D-05. 11 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.80D-11 4.02D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.08D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.178 21.870 202.992 3.099 19.599 137.995 389.265 64.764 406.090 20.103 72.832 310.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2805.400S 2017-11-19T20:14:31.000+01:00 -88.06639 -76.51664 -18.80891 -18.80695 -18.80266 -18.79947 -14.06075 -9.97799 -9.96270 -9.96109 -9.94630 -9.93571 -9.92155 -9.92037 -9.92004 -9.91473 -9.89564 -9.89058 -7.66698 -6.48524 -5.69345 -5.67960 -5.67938 -4.70158 -4.70143 -4.70112 -0.98941 -0.98619 -0.94743 -0.93654 -0.81389 -0.78148 -0.71713 -0.69606 -0.68840 -0.68527 -0.66876 -0.59967 -0.59087 -0.56504 -0.56392 -0.53461 -0.51074 -0.48600 -0.47483 -0.46505 -0.45568 -0.43048 -0.42587 -0.42065 -0.41286 -0.39967 -0.39207 -0.38221 -0.37538 -0.37392 -0.37126 -0.36197 -0.34773 -0.34452 -0.33914 -0.33125 -0.33010 -0.32595 -0.31891 -0.30103 -0.28980 -0.28377 -0.26395 -0.26091 -0.25744 -0.24137 -0.23205 -0.21773 -0.21521 -0.20880 -0.08924 -0.08489 -0.04589 -0.01937 -0.01673 -0.00157 0.01186 0.01956 0.06059 0.07442 0.08613 0.09211 0.09899 0.10179 0.10489 0.11289 0.11774 0.12515 0.13166 0.14182 0.15492 0.16006 0.16147 0.16512 0.16931 0.17541 0.18651 0.18747 0.19075 0.20026 0.20548 0.21827 0.22006 0.23982 0.24307 0.25892 0.26296 0.26874 0.27185 0.28263 0.28690 0.29322 0.29442 0.29787 0.30275 0.31193 0.32392 0.33283 0.33626 0.34690 0.35840 0.37029 0.37205 0.37905 0.38307 0.39135 0.40441 0.41025 0.42000 0.43424 0.43579 0.44298 0.44899 0.47130 0.48428 0.48692 0.50190 0.50557 0.52276 0.55782 0.56060 0.57638 0.57954 0.59186 0.59955 0.60873 0.61652 0.62117 0.63540 0.65083 0.66713 0.67165 0.68243 0.69531 0.71026 0.75340 0.78615 0.79535 0.82790 0.83805 0.85169 0.86624 0.87529 0.87796 0.89482 0.91488 0.92609 0.94777 0.95867 0.97133 0.97846 0.99200 1.00744 1.02962 1.04008 1.06904 1.07524 1.07781 1.09354 1.10026 1.10845 1.11512 1.13851 1.16605 1.18287 1.20632 1.23998 1.25386 1.27020 1.34556 1.44693 1.45757 1.53206 1.59690 1.60964 1.76453 4.57362 4.66656 4.75574 5.13240 5.14937 5.19884 6.24252 7.29617 22.26292 22.46683 22.47934 22.52051 22.53138 22.59589 22.61346 22.61944 22.65176 22.68888 22.76985 31.46288 41.42835 41.43104 41.47719 41.55573 166.60460 191.48870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O 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 -0.239051 0.879102 -0.510074 -0.459488 -0.470956 -0.414197 -0.073997 0.370642 -0.444111 -0.214443 -0.248550 0.473147 -0.371092 -0.411308 -0.188279 -0.654591 -0.643926 -0.315231 0.232078 0.226932 0.235420 0.228713 0.299242 0.256228 0.233195 0.233471 0.209842 0.233409 0.237647 0.213429 0.239626 0.245777 0.241296 0.370097 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 S P O O O O N C C C C C C C C C C C -0.239051 0.879102 -0.510074 -0.459488 -0.470956 -0.044100 -0.073997 0.370642 -0.144869 0.244567 0.215584 0.473147 -0.114864 -0.178113 0.045192 0.026307 0.054906 -0.073935 0.00000 -5.82745958e-02 -5.45912857e-03 -2.62869807e-02 2.41178094e+02 2.18704326e+01 2.02991778e+02 3.09909848e+00 1.95993845e+01 1.37995266e+02 -11.4642 -5.9446 -0.0018 -0.0014 -0.0006 4.9946 14.6073 27.4939 35.1173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8241 27.3899 34.7530 44.4422 49.2534 54.7357 70.5600 98.7601 107.1944 121.5889 141.6280 157.4515 181.3851 202.8774 216.0630 242.6677 248.4141 273.1618 289.9805 303.8409 330.4873 354.3007 378.9603 397.7492 415.2702 430.5848 433.8506 460.4358 489.9564 543.9045 606.8634 625.9198 668.2345 674.7565 694.2155 707.9668 786.9003 794.1232 800.9245 812.6931 865.7380 880.4419 903.5540 905.5973 933.0306 958.1646 969.1041 982.3049 987.1370 1005.1839 1021.2126 1083.0271 1093.6386 1106.5554 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