Gaussian 09 GINC-KIMIK2077 CBGUSER 000198316 EM64L-G09RevD.01 5-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 263.14606099999986 0 1 AuxInfo=1/0/N:17,14,15,16,11,10,13,12,9,8,7,4,5,6,3,2,1/E:(2,3)(12,13)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:30S1P4OOOON2N2C3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s7;s9;s10;s6s8s11;s6;s4;s5;s13;s16;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9386.inp" -scrdir="/scratch/" chk=000198316.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198316 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 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 14.0030740 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 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 5 6 6 7 7 8 9 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 17 17 2 3 4 5 9 14 15 12 13 8 9 12 10 11 18 12 19 16 20 21 22 23 24 25 26 27 17 28 29 30 1.8954 1.7347 1.6336 1.6495 1.358 1.456 1.4492 1.3573 1.4793 1.3089 1.3697 1.3708 1.4165 1.3803 1.0893 1.4303 1.0903 1.4943 1.1064 1.1057 1.1003 1.0964 1.1002 1.0984 1.1007 1.0968 1.3299 1.0952 1.0819 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 12 8 7 3 3 7 9 9 11 10 10 12 6 6 8 6 6 6 16 16 20 4 4 4 22 22 23 5 5 5 25 25 26 13 13 17 16 16 29 2 2 2 2 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 9 14 15 13 9 12 7 10 10 11 18 18 12 19 19 8 11 11 16 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 29 30 30 115.4493 124.0993 116.7911 107.078 92.3873 95.0079 107.808 115.7936 115.6964 116.8727 120.7936 118.4889 111.8798 124.3539 123.7662 115.8437 120.7519 123.4044 117.7702 122.7486 119.4811 120.8211 115.8444 123.3336 102.7387 108.1604 108.0897 113.6232 113.6395 110.0692 101.1361 110.6847 112.0887 110.4833 110.0941 111.8691 111.6538 101.7677 110.9034 109.9541 112.0338 110.064 122.8617 114.3231 122.8152 122.9219 124.1814 112.8967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 13 13 12 12 12 9 8 8 7 7 3 3 7 7 9 9 18 18 10 10 19 19 6 6 20 20 21 21 13 13 28 28 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 3 3 3 4 4 4 5 5 5 9 9 14 14 14 15 15 15 12 12 13 13 13 8 9 9 12 12 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 9 9 9 14 14 14 15 15 15 7 10 22 23 24 25 26 27 8 11 16 20 21 12 3 10 6 11 11 18 11 18 12 19 12 19 6 8 6 8 17 28 17 28 17 28 29 30 29 30 66.5416 -76.1815 -172.163 -5.6346 133.0312 -132.9167 47.1543 -73.0348 179.5852 8.3028 -171.6159 -175.8254 67.0744 -58.5816 -60.7463 -177.9895 64.9655 -1.7459 178.5846 -178.9423 -58.5097 60.6386 0.4014 -179.7815 0.1378 179.6358 -0.7203 179.5427 -0.4438 -0.3665 179.6469 0.0604 -179.867 -179.9534 0.1192 -179.8623 0.4774 0.0675 -179.5928 -179.8558 0.1844 63.5513 -116.4084 -63.3394 116.7009 -179.9624 -0.0299 -0.0061 179.9264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 180 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 30 30 30 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= 9316 NPrTT= 46147 LenC2= 7941 LenP2D= 24612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.89D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00244 0.00581 0.00728 0.00966 0.01802 0.01846 0.01989 0.02021 0.02079 0.02132 0.02207 0.02244 0.02288 0.02736 0.03049 0.03193 0.03465 0.04812 0.06516 0.07156 0.10079 0.10090 0.10658 0.10720 0.10742 0.11486 0.13230 0.13790 0.14469 0.15054 0.15648 0.15796 0.15881 0.16004 0.16013 0.16049 0.16071 0.16288 0.16451 0.17777 0.18569 0.20851 0.21423 0.22163 0.22442 0.23029 0.24394 0.24566 0.25371 0.25621 0.27178 0.29841 0.30463 0.32694 0.33070 0.33115 0.33527 0.33632 0.33755 0.33813 0.33905 0.34040 0.34168 0.34411 0.34787 0.34928 0.35827 0.36197 0.37225 0.37814 0.38262 0.39485 0.41455 0.42497 0.45856 0.47068 0.48496 0.49989 0.51413 0.55915 0.57994 0.59929 0.69895 RFO step: Lambda=-5.07679604D-07. 1 2 3 0.00163992 0.00000188 0.00000000 0.00000164 0.00000022 0.00000022 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 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 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 3.88630 3.42527 3.23078 3.24235 2.61487 2.81078 2.79830 2.60754 2.83816 2.60050 2.56169 2.57360 2.69284 2.63345 2.06344 2.70009 2.06423 2.83879 2.09160 2.08699 2.07820 2.08611 2.08281 2.08947 2.07781 2.08600 2.56168 2.07553 2.06966 2.07329 2.01759 2.11273 2.06716 1.86986 1.64615 1.66956 2.07327 2.06673 2.05957 2.03491 2.09148 2.06753 2.04968 2.07605 2.15733 2.04112 2.10062 2.14145 2.05116 2.13984 2.09218 2.07937 2.04606 2.15774 1.86144 1.87845 1.90288 1.96386 1.96705 1.88744 1.80668 1.92429 1.91158 1.93360 1.94734 1.93634 1.93406 1.82023 1.92680 1.92605 1.92661 1.92775 2.15881 2.02166 2.10215 2.12046 2.12458 2.03813 1.16971 -1.24344 -2.94134 -0.47126 1.89386 -2.70859 0.83205 -1.30168 3.10141 0.23606 -2.92193 -3.12909 1.08521 -1.05022 -0.90977 -2.98217 1.23023 -0.01841 3.12872 -3.03721 -0.92596 1.11741 -0.00203 3.12773 0.00337 -3.13793 -0.00226 -3.12443 0.01540 -0.00032 3.13951 -0.00373 3.14016 3.13967 0.00038 3.14098 0.00520 -0.00284 -3.13862 -2.24436 0.93340 1.98304 -1.12238 -0.15686 3.02090 -3.08967 0.04674 0.01416 -3.13262 0.00014 0.00003 0.00000 -0.00005 -0.00013 -0.00006 -0.00002 -0.00003 -0.00021 -0.00025 0.00010 0.00008 -0.00004 0.00004 0.00000 -0.00005 0.00000 0.00006 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00001 0.00000 -0.00003 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00008 0.00003 0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00003 0.00001 -0.00006 0.00005 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00012 0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00006 0.00009 -0.00003 -0.00014 -0.00035 -0.00028 -0.00017 0.00004 0.00004 -0.00036 0.00013 0.00010 -0.00005 0.00006 0.00000 -0.00013 -0.00001 0.00018 0.00001 -0.00002 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00009 0.00003 0.00003 -0.00006 0.00013 -0.00001 -0.00029 0.00008 0.00000 0.00006 -0.00011 0.00003 -0.00013 0.00038 -0.00001 0.00020 0.00002 0.00010 -0.00012 0.00008 -0.00010 0.00001 -0.00001 -0.00004 0.00005 0.00005 0.00009 -0.00015 0.00006 0.00001 0.00002 -0.00035 0.00040 -0.00014 0.00011 0.00006 -0.00012 -0.00012 0.00030 -0.00019 0.00000 0.00002 -0.00008 -0.00001 0.00004 0.00003 0.00041 -0.00055 0.00013 -0.00018 0.00034 -0.00016 0.00125 0.00104 0.00097 0.00005 0.00035 0.00038 0.00026 0.00023 0.00014 -0.00088 -0.00082 -0.00216 -0.00211 -0.00182 0.00204 0.00204 0.00203 -0.00055 -0.00033 0.00005 -0.00033 -0.00048 0.00013 -0.00006 -0.00013 0.00023 0.00000 -0.00007 -0.00007 -0.00001 0.00000 0.00013 -0.00005 0.00012 -0.00006 -0.00035 -0.00013 -0.00018 0.00005 0.00254 0.00294 0.00269 0.00308 0.00284 0.00323 0.00047 0.00082 0.00005 0.00040 0.00032 0.00015 0.00005 -0.00003 -0.00014 -0.00002 0.00012 -0.00014 -0.00063 -0.00031 0.00018 0.00005 -0.00006 0.00006 0.00000 -0.00004 0.00000 0.00008 0.00015 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00010 0.00002 0.00000 -0.00003 0.00013 -0.00010 -0.00011 -0.00007 0.00000 0.00017 0.00012 0.00003 0.00008 -0.00011 0.00017 -0.00007 -0.00007 0.00021 -0.00014 0.00003 -0.00002 -0.00001 -0.00003 -0.00011 0.00014 -0.00022 0.00018 0.00004 -0.00016 0.00019 0.00030 -0.00037 0.00024 -0.00017 0.00010 0.00016 0.00012 -0.00012 -0.00009 -0.00016 0.00008 0.00024 -0.00005 -0.00008 -0.00008 -0.00010 0.00029 -0.00042 0.00012 -0.00014 0.00017 -0.00003 0.00013 0.00023 0.00006 -0.00024 -0.00022 -0.00018 0.00019 0.00008 0.00013 -0.00074 -0.00068 -0.00181 -0.00180 -0.00180 0.00093 0.00085 0.00086 0.00119 -0.00019 -0.00112 -0.00154 -0.00148 -0.00011 -0.00016 -0.00023 -0.00098 0.00049 0.00013 0.00022 0.00019 0.00028 0.00017 0.00033 0.00008 0.00024 0.00092 -0.00052 0.00077 -0.00067 -0.00241 -0.00217 -0.00234 -0.00210 -0.00201 -0.00177 0.00050 0.00014 0.00023 -0.00012 0.00038 0.00024 0.00002 -0.00017 -0.00049 -0.00030 -0.00005 -0.00011 -0.00060 -0.00067 0.00031 0.00015 -0.00010 0.00012 0.00000 -0.00017 -0.00001 0.00027 0.00016 -0.00005 0.00001 0.00006 -0.00001 0.00000 0.00002 -0.00001 -0.00019 0.00005 0.00003 -0.00009 0.00027 -0.00011 -0.00040 0.00001 0.00000 0.00023 0.00001 0.00006 -0.00005 0.00027 0.00015 0.00013 -0.00004 0.00031 -0.00026 0.00011 -0.00012 0.00000 -0.00003 -0.00015 0.00018 -0.00016 0.00027 -0.00010 -0.00010 0.00020 0.00032 -0.00072 0.00064 -0.00031 0.00020 0.00022 0.00000 -0.00024 0.00021 -0.00035 0.00008 0.00026 -0.00013 -0.00009 -0.00004 -0.00006 0.00070 -0.00097 0.00025 -0.00032 0.00051 -0.00019 0.00138 0.00127 0.00102 -0.00019 0.00012 0.00020 0.00046 0.00031 0.00027 -0.00161 -0.00149 -0.00397 -0.00391 -0.00362 0.00297 0.00290 0.00289 0.00064 -0.00052 -0.00107 -0.00187 -0.00196 0.00002 -0.00022 -0.00035 -0.00075 0.00049 0.00005 0.00015 0.00018 0.00028 0.00030 0.00027 0.00020 0.00017 0.00057 -0.00065 0.00059 -0.00063 0.00013 0.00077 0.00035 0.00099 0.00083 0.00146 0.00097 0.00096 0.00028 0.00028 3.88668 3.42550 3.23080 3.24218 2.61438 2.81048 2.79825 2.60743 2.83756 2.59983 2.56200 2.57375 2.69274 2.63357 2.06344 2.69992 2.06422 2.83906 2.09176 2.08694 2.07821 2.08618 2.08280 2.08947 2.07783 2.08599 2.56149 2.07557 2.06969 2.07320 2.01786 2.11262 2.06677 1.86987 1.64615 1.66979 2.07328 2.06679 2.05953 2.03518 2.09163 2.06766 2.04964 2.07636 2.15706 2.04124 2.10050 2.14145 2.05113 2.13969 2.09237 2.07921 2.04633 2.15764 1.86134 1.87865 1.90320 1.96313 1.96769 1.88713 1.80688 1.92451 1.91158 1.93336 1.94755 1.93599 1.93414 1.82048 1.92667 1.92596 1.92657 1.92768 2.15951 2.02069 2.10240 2.12014 2.12509 2.03794 1.17109 -1.24218 -2.94032 -0.47145 1.89399 -2.70839 0.83250 -1.30137 3.10168 0.23445 -2.92343 -3.13306 1.08130 -1.05384 -0.90679 -2.97927 1.23312 -0.01778 3.12820 -3.03828 -0.92783 1.11545 -0.00202 3.12750 0.00301 -3.13868 -0.00177 -3.12438 0.01555 -0.00013 3.13979 -0.00343 3.14043 3.13987 0.00055 3.14155 0.00456 -0.00225 -3.13925 -2.24423 0.93417 1.98340 -1.12139 -0.15603 3.02237 -3.08870 0.04770 0.01444 -3.13234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000045 0.006156 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.894891e-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 1 2 2 2 3 4 5 6 6 7 7 8 9 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 17 17 2 3 4 5 9 14 15 12 13 8 9 12 10 11 18 12 19 16 20 21 22 23 24 25 26 27 17 28 29 30 2.0565 1.8126 1.7097 1.7158 1.3837 1.4874 1.4808 1.3799 1.5019 1.3761 1.3556 1.3619 1.425 1.3936 1.0919 1.4288 1.0923 1.5022 1.1068 1.1044 1.0997 1.1039 1.1022 1.1057 1.0995 1.1039 1.3556 1.0983 1.0952 1.0971 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 1 3 3 4 2 2 2 12 8 7 3 3 7 9 9 11 10 10 12 6 6 8 6 6 6 16 16 20 4 4 4 22 22 23 5 5 5 25 25 26 13 13 17 16 16 29 2 2 2 2 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 9 14 15 13 9 12 7 10 10 11 18 18 12 19 19 8 11 11 16 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 29 30 30 115.5995 121.0503 118.4398 107.1353 94.3176 95.6589 118.7896 118.4148 118.0049 116.5917 119.8327 118.4609 117.438 118.9492 123.6057 116.9477 120.3565 122.6958 117.5227 122.6039 119.8733 119.1392 117.2303 123.6296 106.6526 107.6271 109.0271 112.5208 112.7039 108.1425 103.5151 110.2535 109.5253 110.7869 111.5744 110.9441 110.8136 104.2912 110.3975 110.3548 110.3865 110.4517 123.6908 115.8324 120.4443 121.4934 121.7297 116.7763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 13 13 12 12 12 9 8 8 7 7 3 3 7 7 9 9 18 18 10 10 19 19 6 6 20 20 21 21 13 13 28 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 3 3 3 4 4 4 5 5 5 9 9 14 14 14 15 15 15 12 12 13 13 13 8 9 9 12 12 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 9 9 9 14 14 14 15 15 15 7 10 22 23 24 25 26 27 8 11 16 20 21 12 3 10 6 11 11 18 11 18 12 19 12 19 6 8 6 8 17 28 17 28 17 28 29 30 29 67.0197 -71.2439 -168.5261 -27.001 108.5104 -155.1905 47.6728 -74.5807 177.6975 13.5252 -167.4145 -179.2836 62.1781 -60.1734 -52.1257 -170.8656 70.4868 -1.0549 179.2626 -174.0192 -53.0537 64.0227 -0.1166 179.2056 0.1929 -179.7904 -0.1294 -179.0167 0.8822 -0.0181 179.8808 -0.2137 179.918 179.8899 0.0216 179.9652 0.2982 -0.1628 -179.8298 -128.5924 53.48 113.62 -64.3075 -8.9875 173.0849 -177.025 2.6779 0.8113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.14606099999986 AuxInfo=1/0/N:17,14,15,16,11,10,13,12,9,8,7,4,5,6,3,2,1/E:(2,3)(12,13)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:30S1P4OOOON2N2C3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s7;s9;s10;s6s8s11;s6;s4;s5;s13;s16;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.895424 0.000000 3.070400 1.734652 0.000000 3.119761 1.633564 2.709593 0.000000 3.021941 1.649536 2.443023 2.420733 0.000000 6.080455 5.977530 5.369794 6.088806 7.481323 0.000000 2.995053 2.437961 2.259790 2.739583 3.974847 3.550074 0.000000 3.922697 3.702936 3.488221 3.798513 5.273093 2.372308 1.308923 0.000000 3.409848 2.508780 1.357985 3.171891 3.678631 4.021062 1.369735 2.329199 0.000000 4.645032 3.891147 2.453901 4.518040 4.895991 3.615243 2.457537 2.827642 1.416514 0.000000 5.314221 4.820191 3.652220 5.257768 6.044235 2.362305 2.781439 2.465620 2.369854 1.380261 0.000000 4.967349 4.699112 4.012666 4.918863 6.159698 1.357319 2.303021 1.370759 2.664154 2.406312 1.430253 0.000000 6.286369 6.394600 6.164657 6.321077 7.991806 1.479309 4.040965 2.732280 4.893348 4.823937 3.716702 2.417818 0.000000 3.342741 2.618834 3.891505 1.455984 3.628476 6.046920 3.095875 3.782782 4.013685 5.336212 5.780201 5.082815 5.930126 0.000000 3.372541 2.625682 2.985231 3.802957 1.449200 8.168075 4.806760 6.092057 4.274395 5.293439 6.532275 6.833836 8.790750 4.937820 0.000000 7.716536 7.868422 7.538186 7.794638 9.456117 2.322999 5.487870 4.183547 6.224448 5.936424 4.671319 3.603750 1.494346 7.386624 10.218884 0.000000 8.528335 8.799196 8.645774 8.627253 10.415000 3.607774 6.499864 5.195551 7.370762 7.198249 5.968901 4.821492 2.481602 8.029953 11.227105 1.329887 0.000000 5.263383 4.405213 2.746046 5.138183 5.099334 4.533965 3.432746 3.914899 2.184243 1.089269 2.178782 3.425363 5.828278 6.134315 5.290368 6.849019 8.140858 0.000000 6.336549 5.874543 4.601628 6.318041 7.030377 2.572996 3.869041 3.432971 3.391118 2.173040 1.090317 2.183877 4.048450 6.847637 7.435370 4.684514 6.014210 2.569777 0.000000 5.666705 6.080446 6.045281 6.164999 7.719608 2.105384 3.888923 2.662761 4.855587 4.968682 4.013546 2.680213 1.106371 5.683645 8.443384 2.186813 2.887664 5.999868 4.478584 0.000000 6.272775 6.176338 6.076292 5.828678 7.739184 2.103936 3.905874 2.667347 4.882368 4.996542 4.036289 2.693964 1.105651 5.332484 8.689984 2.186448 2.886225 6.029933 4.500071 1.812748 0.000000 4.429450 3.486742 4.550500 1.987327 4.282476 6.401864 3.762131 4.307836 4.630180 5.855559 6.236998 5.526503 6.232700 1.100332 5.683814 7.626060 8.214020 6.635585 7.259325 6.142078 5.474801 0.000000 3.247925 2.926336 4.486304 2.109463 3.702908 6.900377 3.891892 4.608684 4.779127 6.157204 6.655808 5.948652 6.696563 1.096435 4.903646 8.148345 8.713815 6.921017 7.737988 6.309773 6.151803 1.804786 0.000000 3.218982 2.880691 3.941718 2.129566 4.238507 5.130543 2.530325 2.926557 3.713369 4.940602 5.160802 4.275349 4.902734 1.100193 5.426615 6.357676 6.979124 5.861947 6.210478 4.605407 4.349001 1.803600 1.819685 0.000000 2.972550 2.893462 3.565779 4.211173 2.116931 8.374499 5.056462 6.277422 4.705795 5.766802 6.908561 7.088371 8.892493 5.104347 1.098398 10.318254 11.265831 5.859032 7.829358 8.414678 8.854772 5.973928 4.887621 5.512223 0.000000 4.370211 3.504164 3.852780 4.392001 1.990595 9.147134 5.754011 7.056696 5.193195 6.172948 7.455644 7.801582 9.777267 5.555569 1.100740 11.213580 12.221434 6.076841 8.336554 9.467115 9.616690 6.177271 5.457953 6.190444 1.800923 0.000000 3.696454 2.915880 2.619726 4.217706 2.106538 7.800074 4.675455 5.923230 3.870272 4.656667 5.957087 6.461759 8.582825 5.447176 1.096838 9.952925 11.040216 4.485450 6.769124 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6.221295 4.830566 4.780826 1.820881 1.817494 0.000000 3.146382 2.935877 3.664277 4.330634 2.139836 8.828883 5.538325 6.851956 4.909776 5.786003 7.066020 7.483361 9.502858 5.454602 1.105697 10.912746 12.014839 5.649762 7.892053 9.043464 9.536023 6.257394 5.367983 5.852728 0.000000 4.600463 3.627674 4.119350 4.561717 2.050746 9.575951 6.259844 7.618985 5.499330 6.292820 7.658354 8.196647 10.328263 5.925889 1.099530 11.763248 12.787185 6.004482 8.439008 10.022321 10.228693 6.483538 6.031801 6.476093 1.810328 0.000000 4.045110 3.074639 2.868006 4.408204 2.133236 8.161829 5.141602 6.421037 4.157761 4.730572 6.106873 6.797677 9.057079 5.739978 1.103866 10.427765 11.524854 4.345667 6.812717 8.791457 9.087804 6.453989 5.994752 5.988003 1.814233 1.809886 0.000000 8.820624 8.835613 7.979238 8.973109 10.361329 2.677418 5.989043 4.653918 6.612237 6.197485 4.896806 3.974921 2.213787 8.450776 11.020137 1.098321 2.133711 7.046135 4.797751 2.632300 3.131913 8.914183 8.959163 7.351582 11.103737 12.041527 10.607957 0.000000 10.639777 10.480317 9.731382 10.261962 11.999982 4.425595 7.593447 6.221397 8.375621 8.070650 6.775525 5.740726 3.519816 9.549373 12.850128 2.142025 1.095217 8.956755 6.689024 4.153542 3.780362 9.763662 10.111341 8.481863 13.016976 13.817030 12.512566 2.484312 0.000000 9.666263 9.314034 8.698960 8.862500 10.799915 3.908136 6.503602 5.196638 7.411657 7.328565 6.180401 4.995316 2.784413 8.085031 11.794301 2.146077 1.097138 8.289479 6.332320 3.510815 2.493040 8.168210 8.706681 7.068049 12.027550 12.704676 11.553482 3.119312 1.867050 0.000000 0.8179335 0.1604935 0.1487868 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 46147 LenC2= 7785 LenP2D= 23950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.98D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1498.87416614370 -1498.89665339652 -0.022487252825 -1499.13437474742 -0.237721350900 -1499.09792890094 0.036445846481 -1499.21281951719 -0.114890616252 -1499.22678261045 -0.013963093257 -1499.22846691179 -0.001684301340 -1499.22867074339 -0.000203831598 -1499.22869412208 -0.000023378690 -1499.22869636047 -0.000002238390 -1499.22882623232 -0.000129871852 -1499.22882648121 -0.000000248893 -1499.22882653082 -0.000000049606 -1499.22882688616 -0.000000355340 -1499.22882690879 -0.000000022634 -1499.22882691231 -0.000000003524 -1499.22882691264 -0.000000000321 -1499.22882691269 -0.000000000058 -1499.22882691269 0.000000000003 -1499.22882691 19 1.495085246302e+03 -6.589731920814e+03 2.068127837311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22038537e+00 5.87765311e-01 -1.70859099e-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 16 15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008086891 -0.024286152 0.088796024 -0.014190751 0.009404444 -0.030315064 0.005441703 0.022848690 -0.010128213 0.001837933 -0.019924568 -0.025296450 -0.027999833 0.001163068 -0.008286632 0.002529532 -0.000919690 0.000334527 -0.027506677 0.023503281 -0.010986044 0.049293352 -0.010549363 0.002910159 0.019032697 0.006330996 -0.003429838 -0.017117886 -0.001514674 0.000152150 0.012986098 -0.006695146 0.001362003 -0.011808591 0.012219573 -0.002339709 -0.003093701 0.004904673 -0.001129029 0.005768079 -0.011763594 -0.017822427 -0.022056554 0.005377421 -0.006550039 -0.007157446 0.009274178 -0.002264686 0.020158368 -0.014129335 0.003675965 -0.000589465 0.001700027 -0.000370690 0.001132916 0.000545681 -0.000149337 -0.000364024 -0.003117382 -0.001800488 -0.000472507 -0.002543177 0.002665250 0.002036787 -0.006088650 0.002077057 -0.001367540 -0.002306227 0.003964800 0.000710650 0.001824803 0.002419308 0.001439002 -0.000168697 0.004410327 -0.002192936 0.004938130 0.004700951 0.001994369 0.004395736 0.002335475 0.002514091 -0.000084775 0.000124117 0.009427109 0.004935783 -0.000690956 -0.008471667 -0.009275051 0.001631488 0.088796024 0.014847166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1499.27356783647 -1499.27358199305 -0.000014156577 -1499.27358170308 0.000000289973 -1499.27358205224 -0.000000349167 -1499.27358207405 -0.000000021809 -1499.27358207883 -0.000000004777 -1499.27358207953 -0.000000000700 -1499.27358207957 -0.000000000037 -1499.27358207955 0.000000000015 -1499.27358208 9 1.493674008191e+03 -6.444988465591e+03 1.996744350246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 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 -88.066506 -76.517146 -18.818459 -18.813757 -18.804951 -18.800917 -14.052509 -14.048464 -10.017794 -10.013719 -9.964925 -9.954552 -9.953892 -9.953256 -9.943984 -9.921649 -9.911200 -7.667153 -6.485414 -5.693777 -5.679605 -5.679547 -4.701892 -4.701693 -4.701142 -1.006234 -0.997120 -0.965774 -0.939320 -0.934848 -0.771450 -0.764828 -0.727082 -0.698537 -0.653573 -0.646738 -0.624861 -0.621146 -0.590186 -0.548208 -0.520605 -0.502494 -0.495505 -0.486139 -0.455883 -0.444723 -0.427770 -0.417739 -0.415480 -0.410595 -0.403003 -0.401580 -0.400320 -0.388588 -0.384040 -0.373441 -0.348944 -0.346335 -0.336849 -0.314040 -0.308848 -0.302287 -0.294080 -0.288937 -0.279756 -0.268786 -0.252095 -0.247870 -0.225445 -0.222184 -0.214897 -0.207834 -0.102622 -0.088371 -0.057613 -0.047882 -0.025765 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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 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 N 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 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 0.74114 1.22721 0.97903 1.00880 1.08584 0.91821 1.80484 1.80402 1.78405 0.21084 0.21091 0.21395 0.76668 0.75739 0.50596 0.91201 0.88723 0.39854 0.74236 1.22714 0.95628 1.02462 1.03512 0.46822 1.82747 1.82718 1.83096 0.16663 0.16646 0.16290 0.51662 0.51581 0.60168 0.38403 0.35201 0.29391 1.13244 0.85926 0.94618 0.93855 0.99935 1.15438 1.24907 0.25522 0.45575 0.47829 1.13247 0.85932 0.94729 0.94950 1.24004 1.01726 1.12868 0.46773 0.27447 0.43511 1.13247 0.85933 0.94603 0.94865 1.07771 1.13078 1.18211 0.36616 0.36956 0.45076 1.13237 0.85929 0.94973 0.90227 1.03514 1.10169 1.28415 0.24378 0.30581 0.45573 1.15992 0.83007 0.89926 0.78199 0.91391 1.06508 0.88573 0.11220 0.20473 0.29978 1.15994 0.83006 0.90214 0.79083 0.85530 1.11704 0.88421 0.01740 0.26863 0.30603 1.17439 0.81416 0.78610 0.23398 0.79252 0.91531 0.82616 -0.04233 0.03921 0.18560 1.17438 0.81416 0.75935 0.50447 0.92142 0.93202 0.76412 0.01550 0.14345 0.22336 1.17438 0.81415 0.75917 0.51293 0.93818 0.91875 0.75958 0.05145 0.11726 0.21740 1.17440 0.81415 0.78693 0.24699 0.79859 0.91656 0.81973 -0.02815 0.06987 0.19454 1.17443 0.81412 0.75190 0.65524 0.89995 0.71565 0.97233 0.06444 0.06807 0.20947 1.17439 0.81437 0.75247 0.68586 0.91296 0.74199 0.96673 0.16392 0.08664 0.18992 1.17438 0.81439 0.75075 0.67075 0.90747 0.79003 0.92595 0.17348 0.10227 0.16849 1.17447 0.81415 0.76378 0.44339 0.88852 0.85138 0.83991 -0.02457 0.14887 0.15732 1.17448 0.81429 0.75980 0.57629 0.93809 0.83633 0.82696 0.19477 0.20942 0.21906 0.50842 0.22076 0.50818 0.22099 0.50793 0.25026 0.51127 0.25406 0.51161 0.24886 0.51029 0.25224 0.50459 0.20934 0.50852 0.25326 0.51139 0.24174 0.51150 0.24764 0.51303 0.25242 0.51234 0.26351 0.51208 0.26585 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 S P O O O O N N C C C C C C C C C H H H H H H H H H H H H H -0.216647 0.900600 -0.468494 -0.451872 -0.463568 -0.269965 -0.152674 -0.131597 0.274902 -0.252220 -0.263253 0.206389 -0.325593 -0.489247 -0.477954 -0.057217 -0.549491 0.270820 0.270830 0.241802 0.234668 0.239529 0.237473 0.286066 0.238218 0.246869 0.240866 0.234545 0.224149 0.222067 0.00000 1.04214074e+00 7.46154029e-01 -1.97122202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6489 1.8965 -0.5010 3.2961 -105.0574 -99.0989 -122.4352 -10.2561 -0.5559 2.7666 3.8065 9.7649 -13.5714 -10.2561 -0.5559 2.7666 207.5207 21.5223 -51.4024 41.2055 31.5438 8.8672 84.7036 4.7227 -30.5505 2.5684 -7045.5168 -1114.9430 -628.3105 -295.0437 155.6605 212.8081 52.7423 210.8099 50.0110 -1415.2796 -1512.3536 -316.3245 82.8593 44.6884 45.7824 0 -1499.2735821 5.503E-9 8.663E-5 2.8300042,7.2599732,-10.0899774,-7.6251445,-0.4132936,2.0569159 C01 [X(C9H13N2O4P1S1)] 1.0421407 0.746154 -0.1971222 @ -0.000023726 -0.000043900 0.000135421 -0.000049072 0.000037989 -0.000159096 0.000146813 -0.000012365 0.000007820 0.000038971 -0.000059364 0.000014802 0.000029132 0.000000468 0.000029405 0.000019058 -0.000234764 0.000127730 0.000301024 -0.000109747 0.000049533 -0.000299077 -0.000017397 0.000009398 -0.000197110 0.000163743 -0.000042434 -0.000021530 -0.000044250 0.000006472 0.000059778 -0.000051338 0.000038968 0.000079292 0.000127703 -0.000142650 -0.000100173 0.000302809 -0.000149190 -0.000031138 0.000078340 -0.000036135 0.000016806 -0.000029408 0.000001838 0.000174355 -0.000100994 -0.000078908 -0.000090516 0.000038230 0.000023618 -0.000007919 -0.000005224 -0.000001989 -0.000013814 0.000006335 0.000004686 0.000021806 -0.000040460 0.000059185 -0.000038657 -0.000020973 0.000050380 -0.000002896 -0.000017636 -0.000000805 0.000011354 -0.000006584 0.000004192 0.000001662 -0.000001245 0.000005585 0.000004281 -0.000001640 -0.000009624 -0.000006223 0.000005039 -0.000001569 -0.000005165 -0.000000496 -0.000005168 -0.000058916 0.000021037 0.000028729 0.000002241 -0.000008014 0.000022484 0.000039359 0.000024105 0.000007318 263.14606099999986 AuxInfo=1/0/N:17,14,15,16,11,10,13,12,9,8,7,4,5,6,3,2,1/E:(2,3)(12,13)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:30S1P4OOOON2N2C3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s7;s9;s10;s6s8s11;s6;s4;s5;s13;s16;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000198316 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H13N2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.14606099999986 0 1 AuxInfo=1/0/N:17,14,15,16,11,10,13,12,9,8,7,4,5,6,3,2,1/E:(2,3)(12,13)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:30S1P4OOOON2N2C3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s7;s9;s10;s6s8s11;s6;s4;s5;s13;s16;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10661.inp" -scrdir="/scratch/" chk=000198316-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 000198316 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 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 14.0030740 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 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000381 0.000109 0.113289 0.025368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.992565e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.2964994753 212 484 212 72 72 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 30 30 30 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 0 263.14606099999986 AuxInfo=1/0/N:17,14,15,16,11,10,13,12,9,8,7,4,5,6,3,2,1/E:(2,3)(12,13)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:30S1P4OOOON2N2C3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s7;s9;s10;s6s8s11;s6;s4;s5;s13;s16;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056540 0.000000 3.276587 1.812573 0.000000 3.283184 1.709658 2.834499 0.000000 3.245628 1.715776 2.587968 2.538762 0.000000 6.893001 6.502990 5.462522 6.650751 7.907700 0.000000 3.674256 2.925135 2.341152 3.152034 4.421951 3.614725 0.000000 4.764944 4.283187 3.610472 4.354531 5.797128 2.364069 1.376128 0.000000 3.807180 2.759694 1.383730 3.429594 3.907289 4.079439 1.355588 2.363761 0.000000 5.003592 4.077493 2.419535 4.796102 4.988480 3.657565 2.450819 2.828877 1.424992 0.000000 5.861922 5.149458 3.667400 5.668371 6.251383 2.397873 2.809086 2.460012 2.402593 1.393559 0.000000 5.709102 5.179087 4.082724 5.432306 6.543147 1.379851 2.352603 1.361888 2.699598 2.413251 1.428828 0.000000 7.187433 6.977540 6.273605 6.898777 8.515341 1.501890 4.094930 2.719725 4.940790 4.865487 3.761931 2.452546 0.000000 3.578552 2.748712 3.855078 1.487400 3.920752 6.403117 3.214872 4.095517 4.014378 5.391464 5.966308 5.369754 6.325486 0.000000 3.645654 2.742740 3.195231 3.962769 1.480797 8.602242 5.306212 6.652965 4.550262 5.379724 6.723437 7.227950 9.349513 5.277068 0.000000 8.585205 8.456364 7.682472 8.398931 9.986861 2.409447 5.567428 4.192729 6.322404 6.054644 4.799673 3.691731 1.502222 7.796219 10.773860 0.000000 9.649743 9.430134 8.717736 9.174223 10.946157 3.546014 6.552403 5.187938 7.377409 7.158586 5.915446 4.795469 2.520610 8.466409 11.831723 1.355581 0.000000 5.452472 4.447131 2.660245 5.323670 5.020924 4.575637 3.424496 3.919641 2.189891 1.091924 2.185919 3.430400 5.873194 6.133275 5.167301 6.980542 8.087266 0.000000 6.851935 6.167529 4.593282 6.722946 7.170311 2.619265 3.900087 3.430534 3.421129 2.185332 1.092343 2.188505 4.114424 7.048398 7.531202 4.857196 5.950997 2.571978 0.000000 6.508380 6.580422 6.086659 6.600802 8.206443 2.118377 3.850223 2.563991 4.823302 4.950900 4.017859 2.663870 1.106829 5.931187 9.009263 2.180696 3.227058 5.991481 4.523286 0.000000 7.252230 6.835121 6.234379 6.492401 8.332372 2.134678 4.011361 2.718794 4.969005 5.064675 4.100535 2.762680 1.104389 5.837240 9.307200 2.181060 2.687911 6.097448 4.569238 1.790528 0.000000 4.645127 3.628091 4.609708 2.046052 4.525736 6.888754 3.961297 4.703087 4.751876 6.059372 6.575375 5.940836 6.727156 1.099736 5.966333 8.157862 8.678973 6.791521 7.627070 6.448944 6.079414 0.000000 3.251264 3.013138 4.444872 2.137247 4.154024 7.080159 3.896426 4.759912 4.701831 6.110484 6.703408 6.074024 6.909956 1.103923 5.394326 8.354510 9.050578 6.835726 7.795109 6.363754 6.501710 1.813770 0.000000 3.636292 2.985229 3.685916 2.126731 4.437529 5.361429 2.407315 3.079989 3.468018 4.768789 5.146238 4.398087 5.233086 1.102175 5.698423 6.703291 7.402172 5.637879 6.221295 4.830566 4.780825 1.820881 1.817494 0.000000 3.146382 2.935876 3.664277 4.330635 2.139836 8.828883 5.538325 6.851955 4.909776 5.786003 7.066020 7.483361 9.502858 5.454601 1.105697 10.912746 12.014839 5.649763 7.892053 9.043464 9.536023 6.257393 5.367983 5.852728 0.000000 4.600463 3.627674 4.119350 4.561718 2.050747 9.575952 6.259844 7.618984 5.499330 6.292820 7.658354 8.196647 10.328264 5.925889 1.099530 11.763249 12.787186 6.004482 8.439008 10.022321 10.228693 6.483538 6.031801 6.476094 1.810328 0.000000 4.045110 3.074638 2.868005 4.408204 2.133236 8.161829 5.141602 6.421037 4.157761 4.730572 6.106873 6.797676 9.057079 5.739977 1.103866 10.427764 11.524854 4.345667 6.812717 8.791457 9.087803 6.453988 5.994751 5.988003 1.814233 1.809886 0.000000 8.820624 8.835614 7.979239 8.973109 10.361328 2.677418 5.989044 4.653919 6.612238 6.197485 4.896806 3.974921 2.213787 8.450777 11.020138 1.098320 2.133710 7.046135 4.797751 2.632300 3.131913 8.914183 8.959163 7.351581 11.103737 12.041527 10.607957 0.000000 10.639777 10.480317 9.731382 10.261962 11.999982 4.425594 7.593447 6.221397 8.375620 8.070649 6.775524 5.740726 3.519815 9.549374 12.850128 2.142025 1.095216 8.956754 6.689023 4.153542 3.780362 9.763662 10.111341 8.481863 13.016976 13.817030 12.512565 2.484311 0.000000 9.666264 9.314035 8.698960 8.862500 10.799915 3.908136 6.503602 5.196639 7.411657 7.328566 6.180401 4.995316 2.784413 8.085032 11.794302 2.146077 1.097138 8.289479 6.332321 3.510815 2.493040 8.168210 8.706681 7.068049 12.027550 12.704676 11.553482 3.119311 1.867050 0.000000 C9H13N2O4PS 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 0 263.14606099999986 AuxInfo=1/0/N:17,14,15,16,11,10,13,12,9,8,7,4,5,6,3,2,1/E:(2,3)(12,13)/CRV:1.3,4.3,5.3,6.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:30S1P4OOOON2N2C3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3s7;s9;s10;s6s8s11;s6;s4;s5;s13;s16;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8179335 0.1604935 0.1487868 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= 9316 NPrTT= 46147 LenC2= 7785 LenP2D= 23950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.98D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1498.91611869728 -1498.90072966753 0.015389029758 -1499.17960000034 -0.278870332815 -1499.18522972274 -0.005629722402 -1499.26779640485 -0.082566682106 -1499.27164585560 -0.003849450747 -1499.27349914885 -0.001853293251 -1499.27366860927 -0.000169460424 -1499.27369568790 -0.000027078633 -1499.27369826761 -0.000002579707 -1499.27363856537 0.000059702244 -1499.27363883150 -0.000000266128 -1499.27363879391 0.000000037585 -1499.27363904695 -0.000000253042 -1499.27363907825 -0.000000031298 -1499.27363907914 -0.000000000887 -1499.27363907937 -0.000000000231 -1499.27363907938 -0.000000000015 -1499.27363907938 0.000000000005 -1499.27363908 19 1.493673976612e+03 -6.444988536040e+03 1.996744420873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735116. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.08D-14 1.08D-09 XBig12= 4.07D+02 7.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.08D-14 1.08D-09 XBig12= 2.20D+02 3.36D+00. 90 vectors produced by pass 2 Test12= 1.08D-14 1.08D-09 XBig12= 2.10D+00 1.39D-01. 90 vectors produced by pass 3 Test12= 1.08D-14 1.08D-09 XBig12= 1.13D-03 3.87D-03. 71 vectors produced by pass 4 Test12= 1.08D-14 1.08D-09 XBig12= 2.59D-07 6.66D-05. 14 vectors produced by pass 5 Test12= 1.08D-14 1.08D-09 XBig12= 2.27D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.08D-09 XBig12= 2.10D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.531 -10.843 154.388 -7.721 0.056 125.539 386.289 -21.199 306.354 -5.886 -16.946 284.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1623.100S Sun Nov 5 19:54:13 2017 -88.06650 -76.51714 -18.81846 -18.81376 -18.80495 -18.80091 -14.05252 -14.04846 -10.01780 -10.01372 -9.96493 -9.95455 -9.95389 -9.95326 -9.94398 -9.92165 -9.91120 -7.66714 -6.48541 -5.69377 -5.67960 -5.67954 -4.70189 -4.70169 -4.70114 -1.00623 -0.99712 -0.96577 -0.93932 -0.93485 -0.77145 -0.76483 -0.72708 -0.69854 -0.65357 -0.64674 -0.62486 -0.62115 -0.59019 -0.54821 -0.52061 -0.50249 -0.49551 -0.48614 -0.45588 -0.44472 -0.42777 -0.41774 -0.41548 -0.41060 -0.40300 -0.40158 -0.40032 -0.38859 -0.38404 -0.37344 -0.34895 -0.34634 -0.33685 -0.31404 -0.30885 -0.30229 -0.29408 -0.28894 -0.27976 -0.26878 -0.25209 -0.24787 -0.22545 -0.22218 -0.21490 -0.20784 -0.10262 -0.08837 -0.05762 -0.04788 -0.02576 -0.01284 0.01982 0.05103 0.05841 0.07395 0.08533 0.08695 0.10356 0.11087 0.11341 0.11922 0.12406 0.13059 0.13686 0.14349 0.15864 0.17154 0.17322 0.17586 0.17986 0.18072 0.19939 0.20538 0.21117 0.22501 0.23077 0.24023 0.24374 0.24621 0.25770 0.26110 0.26866 0.27678 0.27982 0.28576 0.29804 0.30506 0.31453 0.32186 0.32842 0.33508 0.34019 0.35140 0.35989 0.36878 0.38022 0.39014 0.40347 0.41591 0.43212 0.44347 0.45172 0.45357 0.48824 0.49007 0.49742 0.52060 0.52646 0.53986 0.54510 0.55319 0.56173 0.57122 0.58593 0.59936 0.61178 0.61927 0.63597 0.64885 0.67047 0.68317 0.72882 0.76686 0.77935 0.79506 0.81037 0.82038 0.83728 0.85225 0.85888 0.86582 0.87449 0.89264 0.90280 0.92872 0.93756 0.95819 1.00135 1.00943 1.01235 1.03374 1.05629 1.06442 1.07680 1.09392 1.09978 1.13076 1.14858 1.16477 1.17076 1.18060 1.22222 1.31324 1.35457 1.38325 1.49837 1.51769 1.60319 1.73440 1.77605 4.56652 4.65082 4.75682 5.12834 5.14484 5.20146 6.25912 7.29442 22.26027 22.38801 22.45087 22.48537 22.50376 22.53858 22.55515 22.66852 22.68827 31.44181 31.54952 41.42208 41.46069 41.53062 41.55336 166.61839 191.48359 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 S P O O O O N N C C C C C C C C C H H H H H H H H H H H H H -0.216683 0.900764 -0.468444 -0.451884 -0.463544 -0.269955 -0.152630 -0.131605 0.274744 -0.252259 -0.263247 0.206426 -0.325660 -0.489323 -0.478029 -0.057200 -0.549499 0.270814 0.270823 0.241829 0.234676 0.239540 0.237485 0.286092 0.238232 0.246878 0.240885 0.234557 0.224143 0.222076 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 S P O O O O N N C C C C C C C C C -0.216683 0.900764 -0.468444 -0.451884 -0.463544 -0.269955 -0.152630 -0.131605 0.274744 0.018555 0.007576 0.206426 0.150845 0.273794 0.247966 0.177357 -0.103281 0.00000 1.00843826e+00 8.12534612e-01 -6.62654761e-02 2.50530591e+02 -1.08432847e+01 1.54387905e+02 -7.72130283e+00 5.59851890e-02 1.25538665e+02 -3.7398 -0.0023 -0.0015 -0.0015 6.4642 11.9955 22.3771 41.2823 45.7413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2392 41.2630 45.6427 56.6124 57.4041 77.2430 114.2749 117.4846 126.1369 141.5108 144.4389 151.3540 158.3181 169.9837 204.3089 218.6693 238.4405 292.7105 327.6498 352.5568 361.1323 376.6695 393.1143 429.1880 469.3091 517.0910 529.5909 555.8376 592.6145 637.3703 653.0956 698.4808 711.7866 737.2891 795.7544 820.4698 835.2595 897.2451 935.4677 952.3550 963.6858 964.5513 969.7850 985.5685 986.5965 1010.3451 1094.4598 1114.1671 1123.0612 1130.6944 1138.7509 1150.1684 1175.2868 1208.1072 1232.0539 1266.9405 1282.6208 1303.8990 1342.9907 1376.6141 1418.7510 1424.6685 1434.9497 1448.5888 1459.5936 1462.0810 1470.6709 1480.2076 1515.5441 1576.4870 1665.7044 2983.9980 2996.0554 2999.1226 3068.9707 3087.6663 3093.9162 3107.7453 3122.4255 3134.2409 3139.6495 3175.5769 3196.1262 3204.4622 4.9315 3.6909 7.9022 4.0766 3.1308 3.1073 2.8296 3.5956 3.5223 1.5898 2.0328 1.6090 2.7075 4.6444 5.6724 6.5415 6.8794 3.5767 5.2249 4.6252 4.9030 5.3210 5.0071 9.4817 3.3470 6.9955 3.7017 5.6614 4.7460 2.2808 9.0686 11.1431 12.0896 7.1162 7.8017 9.0348 1.5561 2.8301 1.7726 11.6944 1.4484 1.3205 1.8868 3.6910 8.7407 1.2460 1.5078 1.2444 1.2334 1.2831 1.2923 1.6536 4.1880 1.2446 2.3999 5.3625 1.3059 2.1587 2.3751 3.0324 1.1262 1.1207 1.2170 1.0497 1.0498 1.0990 1.0520 1.0537 5.6220 6.7399 4.7740 1.0304 1.0284 1.0585 1.1046 1.1047 1.0608 1.1053 1.0950 1.1029 1.1048 1.0898 1.1003 1.1145 0.0014 0.0037 0.0097 0.0077 0.0061 0.0109 0.0218 0.0292 0.0330 0.0188 0.0250 0.0217 0.0400 0.0791 0.1395 0.1843 0.2304 0.1806 0.3305 0.3387 0.3767 0.4448 0.4559 1.0290 0.4343 1.1021 0.6117 1.0305 0.9820 0.5459 2.2790 3.2031 3.6088 2.2792 2.9107 3.5834 0.6396 1.3424 0.9139 6.2492 0.7925 0.7239 1.0455 2.1123 5.0128 0.7494 1.0641 0.9101 0.9166 0.9665 0.9873 1.2888 3.4084 1.0703 2.1464 5.0714 1.2658 2.1624 2.5240 3.3858 1.3356 1.3401 1.4764 1.2978 1.3177 1.3842 1.3406 1.3602 7.6082 9.8692 7.8043 5.4056 5.4391 5.6096 6.1300 6.2052 5.9825 6.2898 6.2899 6.3835 6.4163 6.4751 6.6221 6.7427 0.3524 0.7816 0.3418 1.8020 1.6327 4.7798 5.3104 0.8253 5.1072 4.3749 6.0382 2.6239 3.6949 7.6892 13.9355 5.0267 3.4763 12.5583 40.6704 1.6503 8.9493 2.4339 22.4851 1.1243 0.8160 51.5305 7.3336 30.1410 105.0476 35.4318 84.6553 62.5651 146.9144 1.7352 109.2544 87.9661 51.7862 59.3833 98.9786 264.2930 59.6330 0.7230 65.3926 12.4614 47.8942 12.4560 6.3439 0.3809 3.7612 1.1650 1.1396 0.5092 6.5294 1.2537 326.7900 55.2485 0.1100 39.6858 149.5313 429.5575 10.9141 6.8982 11.7217 5.6354 16.6395 9.4481 16.6879 14.4355 46.6286 14.8531 3.7215 49.3591 45.1978 14.4945 12.2663 24.1530 9.5794 7.3542 10.2856 14.5632 6.3997 0.7979 1.4779 25.2610 16 15 8 8 8 8 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