Gaussian 09 GINC-KIMIK2032 CBGUSER 000015437 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.15149999999994 0 1 AuxInfo=1/0/N:8,9,13,11,10,12,7,6,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,9.2,10.1,11.1,13.3/rA:27S3O1OO1N2NCCCC3CC3CHHHHHHHHHHHHHH/rB:s1;;;s3;;s1;s7;s7;s5s7;s1;s3s4s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8071.inp" -scrdir="/scratch/" chk=000015437.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000015437 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 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 2 7 11 5 12 12 10 12 13 24 8 9 10 14 15 16 17 18 19 20 21 22 23 25 26 27 1.4895 1.8454 1.806 1.4012 1.3682 1.2273 1.2929 1.3795 1.4448 1.0154 1.5302 1.5303 1.5192 1.0966 1.096 1.0961 1.0954 1.0978 1.0934 1.1068 1.0901 1.0949 1.0902 1.0927 1.0924 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 5 3 12 12 13 1 1 1 8 8 9 7 7 7 14 14 15 7 7 7 17 17 18 5 5 7 1 1 1 21 21 22 3 3 4 6 6 6 25 25 26 1 1 1 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 7 11 11 12 10 13 24 24 8 9 10 9 10 10 14 15 16 15 16 16 17 18 19 18 19 19 7 20 20 21 22 23 22 23 23 4 6 6 25 26 27 26 27 27 106.17 108.1496 94.6141 108.8684 108.6206 123.7223 118.1686 118.1091 109.5646 108.4714 107.2264 110.4026 108.4731 112.6245 111.4739 111.5383 111.0481 107.5123 107.12 107.9412 112.5606 109.8475 114.0459 106.5735 108.1667 105.1311 122.3267 120.9474 116.7242 112.5367 106.5816 112.1045 106.9969 111.4763 106.7069 125.0232 109.4855 125.4912 108.1859 111.3901 108.1693 109.8673 109.3165 109.8607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 11 11 11 2 2 2 7 7 7 12 5 5 3 3 13 13 24 24 12 12 12 24 24 24 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 5 12 12 10 10 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 9 10 8 9 10 21 22 23 21 22 23 10 4 6 7 20 3 4 3 4 25 26 27 25 26 27 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 5 20 5 20 5 20 -72.0528 48.5301 170.4144 177.5341 -61.883 60.0013 -167.2053 75.808 -40.595 -58.5135 -175.5001 68.0969 179.9942 -0.0792 179.9979 179.6807 -0.8133 179.926 0.0035 0.0191 -179.9033 121.6187 0.7648 -120.07 -58.4744 -179.3283 59.8369 -58.4035 61.7881 -177.766 -177.8056 -57.614 62.8319 58.3462 178.5378 -61.0163 -51.8052 -170.383 71.9106 68.2567 -50.3212 -168.0275 -170.3262 71.096 -46.6104 -121.7499 58.7245 120.0063 -59.5193 -2.5022 177.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5480 LenP2D= 17840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.38D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00325 0.00354 0.00361 0.00478 0.00739 0.00966 0.01410 0.01441 0.01975 0.02203 0.02774 0.04284 0.05428 0.05502 0.05735 0.05760 0.06396 0.07013 0.07314 0.07386 0.07526 0.07582 0.07870 0.08179 0.11341 0.12719 0.14627 0.15465 0.15716 0.15756 0.15924 0.15989 0.16005 0.16013 0.16019 0.16028 0.16052 0.16076 0.16249 0.16552 0.16908 0.17088 0.20634 0.21920 0.22248 0.25031 0.25114 0.25877 0.28950 0.29726 0.30496 0.30997 0.33044 0.33841 0.33982 0.34119 0.34136 0.34154 0.34277 0.34340 0.34502 0.34508 0.34608 0.34795 0.34970 0.35783 0.39257 0.41321 0.45207 0.47396 0.49905 0.58018 0.71111 0.90277 RFO step: Lambda=-3.59157130D-08. 1 2 0.00090756 0.00000046 0.00000030 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 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 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 3.16335 4.09872 3.61857 2.80140 2.73282 2.35899 2.49118 2.59534 2.77100 1.92816 2.89164 2.87850 2.79976 2.08860 2.09002 2.09127 2.09710 2.09096 2.08073 2.08277 2.08170 2.07947 2.07770 2.08898 2.08128 2.08872 1.74443 1.81149 1.72385 1.92184 1.90151 2.12827 2.05335 2.10157 1.74801 1.79507 1.80978 1.98004 1.99996 2.07279 1.96335 1.90870 1.92068 1.89381 1.89032 1.88518 1.89741 1.91409 1.96070 1.88109 1.92235 1.88660 2.08989 2.12301 2.06837 1.92389 1.85211 1.84337 1.94455 1.95808 1.93618 2.17518 1.87196 2.23492 1.94254 1.88505 1.93890 1.89948 1.90216 1.89470 -1.16355 0.88016 3.04963 -3.00975 -0.96605 1.20343 -2.58506 1.59035 -0.46630 -0.79464 -2.90242 1.32412 -2.67560 0.43038 -2.75866 3.12052 0.04644 -3.03109 0.06092 0.10744 -3.08374 2.07480 -0.00925 -2.08531 -1.06364 3.13549 1.05943 -1.17282 0.93274 3.00091 -3.07352 -0.96796 1.10022 0.75172 2.85728 -1.35773 -0.73675 -2.78943 1.39534 1.13457 -0.91810 -3.01652 -2.72144 1.50907 -0.58934 -1.55804 1.51815 2.83808 -0.36892 0.41866 -2.78833 0.00007 0.00000 0.00003 0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00009 -0.00010 -0.00015 0.00005 -0.00008 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 0.00003 0.00009 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00017 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00009 -0.00003 -0.00005 -0.00005 0.00001 0.00004 0.00002 0.00012 -0.00003 -0.00016 0.00000 0.00006 -0.00001 0.00006 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00003 -0.00007 -0.00012 -0.00011 -0.00010 -0.00015 -0.00013 0.00020 0.00030 0.00020 0.00010 0.00021 0.00010 0.00021 -0.00050 -0.00025 -0.00005 -0.00010 -0.00023 0.00004 -0.00023 0.00004 -0.00044 -0.00045 -0.00047 -0.00044 -0.00045 -0.00047 -0.00011 -0.00010 -0.00010 -0.00003 -0.00002 -0.00002 0.00008 0.00008 0.00009 -0.00010 -0.00020 -0.00014 -0.00014 -0.00024 -0.00018 -0.00025 -0.00035 -0.00029 -0.00009 -0.00005 -0.00017 -0.00012 -0.00006 -0.00001 0.00016 -0.00008 0.00003 0.00020 -0.00011 0.00002 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00007 0.00000 0.00004 0.00001 -0.00005 0.00003 -0.00003 -0.00015 0.00006 0.00006 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00006 0.00004 -0.00008 0.00002 -0.00008 -0.00011 0.00011 -0.00002 0.00006 0.00003 -0.00002 0.00007 -0.00006 0.00008 -0.00003 -0.00005 -0.00004 0.00001 0.00002 -0.00016 -0.00009 -0.00019 -0.00011 -0.00004 -0.00013 -0.00065 -0.00052 -0.00055 -0.00067 -0.00054 -0.00057 0.00105 0.00048 0.00050 -0.00028 -0.00002 0.00018 0.00021 -0.00005 -0.00002 -0.00142 -0.00140 -0.00139 -0.00119 -0.00117 -0.00115 0.00000 0.00006 0.00006 -0.00001 0.00005 0.00006 -0.00013 -0.00007 -0.00006 0.00004 0.00002 0.00008 0.00009 0.00007 0.00012 0.00025 0.00023 0.00028 0.00000 -0.00026 0.00002 -0.00024 -0.00015 -0.00041 0.00025 -0.00018 -0.00012 0.00025 -0.00019 0.00003 0.00002 0.00001 0.00000 0.00000 0.00008 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00001 -0.00003 -0.00003 -0.00011 -0.00002 0.00005 -0.00009 0.00000 0.00005 -0.00001 -0.00004 0.00003 -0.00008 0.00002 0.00003 0.00004 -0.00004 -0.00004 0.00001 -0.00004 0.00007 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00011 -0.00001 -0.00010 0.00000 -0.00007 0.00006 -0.00006 0.00002 0.00008 -0.00018 0.00007 0.00008 -0.00003 0.00013 -0.00009 0.00007 -0.00002 -0.00009 -0.00004 0.00001 0.00006 -0.00023 -0.00022 -0.00029 -0.00020 -0.00019 -0.00027 -0.00046 -0.00022 -0.00036 -0.00057 -0.00033 -0.00047 0.00126 -0.00002 0.00025 -0.00033 -0.00012 -0.00004 0.00024 -0.00027 0.00002 -0.00186 -0.00185 -0.00186 -0.00163 -0.00162 -0.00162 -0.00011 -0.00004 -0.00003 -0.00004 0.00003 0.00004 -0.00006 0.00001 0.00002 -0.00005 -0.00017 -0.00006 -0.00005 -0.00018 -0.00006 0.00001 -0.00012 -0.00001 -0.00009 -0.00031 -0.00015 -0.00037 -0.00020 -0.00042 3.16360 4.09854 3.61845 2.80165 2.73263 2.35902 2.49120 2.59535 2.77100 1.92816 2.89172 2.87848 2.79976 2.08859 2.08999 2.09125 2.09707 2.09095 2.08074 2.08276 2.08173 2.07946 2.07766 2.08899 2.08125 2.08869 1.74432 1.81148 1.72389 1.92175 1.90151 2.12831 2.05334 2.10153 1.74803 1.79499 1.80979 1.98007 2.00001 2.07275 1.96331 1.90871 1.92063 1.89388 1.89030 1.88521 1.89740 1.91409 1.96073 1.88120 1.92234 1.88649 2.08989 2.12294 2.06842 1.92383 1.85212 1.84345 1.94437 1.95815 1.93626 2.17515 1.87210 2.23483 1.94261 1.88503 1.93881 1.89945 1.90218 1.89476 -1.16378 0.87994 3.04934 -3.00995 -0.96623 1.20316 -2.58552 1.59013 -0.46666 -0.79521 -2.90275 1.32365 -2.67434 0.43036 -2.75841 3.12019 0.04632 -3.03114 0.06116 0.10717 -3.08372 2.07294 -0.01110 -2.08717 -1.06527 3.13387 1.05780 -1.17293 0.93270 3.00088 -3.07356 -0.96793 1.10026 0.75166 2.85729 -1.35771 -0.73680 -2.78960 1.39528 1.13452 -0.91828 -3.01658 -2.72143 1.50896 -0.58935 -1.55813 1.51784 2.83793 -0.36929 0.41846 -2.78875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.003619 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.875711e-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 1 1 1 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 2 7 11 5 12 12 10 12 13 24 8 9 10 14 15 16 17 18 19 20 21 22 23 25 26 27 1.674 2.1689 1.9149 1.4824 1.4461 1.2483 1.3183 1.3734 1.4664 1.0203 1.5302 1.5232 1.4816 1.1052 1.106 1.1067 1.1097 1.1065 1.1011 1.1022 1.1016 1.1004 1.0995 1.1054 1.1014 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 7 5 3 12 12 13 1 1 1 8 8 9 7 7 7 14 14 15 7 7 7 17 17 18 5 5 7 1 1 1 21 21 22 3 3 4 6 6 6 25 25 26 1 1 1 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 7 11 11 12 10 13 24 24 8 9 10 9 10 10 14 15 16 15 16 16 17 18 19 18 19 19 7 20 20 21 22 23 22 23 23 4 6 6 25 26 27 26 27 27 99.9486 103.7909 98.7692 110.1134 108.9484 121.9407 117.6481 120.4109 100.1533 102.8501 103.6925 113.4477 114.5894 118.7624 112.4916 109.3606 110.0467 108.5075 108.3073 108.0129 108.7137 109.6692 112.34 107.7786 110.1425 108.0941 119.7421 121.6394 118.5086 110.2309 106.118 105.6173 111.4146 112.1896 110.935 124.6285 107.2555 128.0516 111.2991 108.0053 111.0906 108.8322 108.986 108.5584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 11 11 11 2 2 2 7 7 7 12 5 5 3 3 13 13 24 24 12 12 12 24 24 24 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 5 12 12 10 10 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 8 9 10 8 9 10 21 22 23 21 22 23 10 4 6 7 20 3 4 3 4 25 26 27 25 26 27 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 5 20 5 20 5 -66.6664 50.4293 174.7311 -172.4461 -55.3504 68.9514 -148.1132 91.1202 -26.7171 -45.5298 -166.2963 75.8664 -153.3009 24.6588 -158.0598 178.7926 2.6607 -173.6688 3.4903 6.1557 -176.6853 118.8775 -0.53 -119.4797 -60.9422 179.6503 60.7006 -67.1977 53.4422 171.9397 -176.0997 -55.4598 63.0377 43.0703 163.7102 -77.7923 -42.2128 -159.8223 79.9474 65.0062 -52.6033 -172.8336 -155.9269 86.4636 -33.7668 -89.2692 86.9835 162.6098 -21.1375 23.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.15149999999994 AuxInfo=1/0/N:8,9,13,11,10,12,7,6,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,9.2,10.1,11.1,13.3/rA:27S3O1OO1N2NCCCC3CC3CHHHHHHHHHHHHHH/rB:s1;;;s3;;s1;s7;s7;s5s7;s1;s3s4s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.489499 0.000000 4.694118 5.996653 0.000000 6.107315 7.144084 2.303326 0.000000 3.732061 4.869309 1.401245 2.545953 0.000000 6.857080 8.167018 2.243665 2.318431 3.478986 0.000000 1.845360 2.674864 3.651951 4.903314 2.465798 5.874543 0.000000 2.763673 3.246748 4.501593 5.876515 3.485832 6.685303 1.530162 0.000000 2.745291 2.989695 4.211487 4.722655 2.817996 6.243895 1.530304 2.513138 0.000000 2.715447 3.948423 2.189084 3.831554 1.292923 4.432278 1.519162 2.474342 2.537386 0.000000 1.805964 2.675064 4.276614 5.295484 3.418324 6.163592 2.683849 4.095183 3.002085 2.947911 0.000000 5.819490 7.033080 1.368150 1.227269 2.252841 1.379514 4.714276 5.616013 4.923164 3.382556 5.133546 0.000000 8.195495 9.461557 3.628578 2.901225 4.737868 1.444811 7.188341 8.019541 7.389019 5.797107 7.363097 2.490700 0.000000 2.950566 3.630086 4.641031 6.348551 3.891554 6.790579 2.184635 1.096649 3.478617 2.719696 4.427319 5.884123 8.183014 0.000000 2.981896 2.934023 5.531025 6.759186 4.419727 7.724050 2.184925 1.095974 2.758859 3.446603 4.473795 6.602952 9.038164 1.768369 0.000000 3.753096 4.240398 4.409221 5.583886 3.452036 6.448979 2.178929 1.096146 2.793258 2.734810 4.861417 5.388157 7.711940 1.764059 1.772801 0.000000 2.885233 2.551360 5.287259 5.755050 3.901026 7.328681 2.197246 2.859271 1.095371 3.494587 3.343441 6.004781 8.462078 3.846080 2.667507 3.274287 0.000000 3.725921 3.969223 4.258146 4.498893 2.903549 6.151527 2.165148 2.677392 1.097834 2.877805 4.021010 4.816788 7.217092 3.715497 2.967657 2.506563 1.758156 0.000000 3.087292 3.443000 4.001018 4.170927 2.655970 5.851936 2.213802 3.485976 1.093395 2.755802 2.658061 4.510739 6.900140 4.355465 3.818595 3.746007 1.772619 1.739946 0.000000 2.974172 4.353185 2.340399 4.429564 2.090075 4.463361 2.246124 2.808327 3.542962 1.106790 3.401128 3.697733 5.898247 2.598041 3.824827 3.145227 4.404562 3.903050 3.812116 0.000000 2.441114 3.608424 3.376242 4.501269 2.769991 5.149468 2.844292 4.286012 3.315798 2.512383 1.090135 4.209928 6.351728 4.528469 4.894879 4.910447 3.942664 4.171321 2.867866 2.872452 0.000000 2.364097 3.007503 5.118556 6.166319 4.417849 6.869840 3.670394 4.977778 4.026988 3.922128 1.094915 5.955515 8.035553 5.187405 5.267591 5.829698 4.211803 5.076192 3.667788 4.190400 1.756435 0.000000 2.435513 2.834743 4.637828 5.196101 3.603753 6.440653 2.934101 4.382577 2.661944 3.392027 1.090181 5.289856 7.532217 4.941619 4.641101 5.041845 2.871830 3.662883 2.066391 4.098237 1.801972 1.753177 0.000000 6.808484 8.199474 2.348615 3.193841 3.735715 1.015390 5.948786 6.664388 6.552989 4.440753 6.250302 2.063145 2.121533 6.604320 7.736815 6.491086 7.630808 6.536565 6.261872 4.218478 5.211515 6.891122 6.688604 0.000000 8.576476 9.879470 4.202189 3.649610 5.360848 2.065633 7.768116 8.693788 8.021004 6.356301 7.608168 3.186566 1.092670 8.803848 9.713828 8.490512 9.076270 7.967502 7.459691 6.377315 6.558258 8.155105 7.826645 2.456475 0.000000 8.342025 9.503477 3.940649 2.521316 4.799137 2.105263 7.258062 8.149707 7.229357 5.987164 7.418035 2.612381 1.092415 8.453427 9.111054 7.799900 8.270351 6.989714 6.658641 6.279986 6.472512 8.132216 7.427571 3.008097 1.788465 0.000000 8.876171 10.158057 4.196613 3.634320 5.351195 2.065456 7.760305 8.425276 8.024824 6.348851 8.201293 3.177722 1.092716 8.531514 9.466188 8.015931 9.111925 7.754315 7.641578 6.369766 7.197102 8.912854 8.406874 2.463961 1.782655 1.788429 0.000000 1.7554463 0.2755825 0.2667058 -14.03526 -10.04614 -9.95867 -9.95261 -9.93448 -9.91127 -9.90310 -9.88596 -7.79622 -5.81709 -5.81405 -5.80673 -1.07774 -0.97279 -0.96428 -0.87260 -0.83651 -0.76812 -0.70720 -0.66639 -0.63661 -0.61026 -0.58605 -0.54478 -0.51977 -0.49531 -0.45871 -0.44795 -0.44159 -0.42942 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1S|2S|27 H 1S|2S 0.74109 1.22727 0.97847 1.00528 1.13286 0.71288 1.79423 1.79515 1.80694 0.21014 0.21028 0.20838 0.66058 0.67541 0.82598 0.17128 0.38394 0.61268 1.13258 0.85913 0.95487 1.05574 0.98505 1.19863 1.19733 0.33753 0.50290 0.46869 1.13238 0.85919 0.95840 0.89913 0.96817 1.29558 1.16433 0.17066 0.46962 0.34911 1.13249 0.85922 0.97552 0.83162 1.29272 1.06850 1.03963 0.43766 0.38966 0.21205 1.16019 0.82972 0.93576 0.80885 0.82147 0.87124 1.09295 -0.06780 0.26132 0.15943 1.15907 0.83131 0.82131 0.67237 0.95448 1.20786 0.97726 0.09683 0.49657 0.16097 1.17435 0.81389 0.71299 0.63699 0.84498 0.85883 0.89399 0.05930 0.06517 0.06906 1.17421 0.81427 0.72360 0.69566 0.93728 0.86133 0.92712 0.22680 0.12352 0.20310 1.17417 0.81430 0.72062 0.70053 0.95572 0.94197 0.83928 0.23679 0.24355 0.10006 1.17439 0.81404 0.76694 0.50090 0.89164 0.76145 0.93548 -0.00665 0.22320 0.19928 1.17415 0.81421 0.72522 0.80485 0.92604 0.89452 0.94768 0.17016 0.19093 0.23325 1.17442 0.81440 0.80372 0.08696 0.83455 0.80617 0.87199 0.10596 0.14912 0.08260 1.17420 0.81444 0.73526 0.68733 0.78876 0.95605 0.96718 0.08366 0.18947 0.21566 0.51312 0.26616 0.50856 0.22799 0.51007 0.24893 0.50661 0.22215 0.50912 0.25189 0.51376 0.23684 0.50756 0.23385 0.50646 0.22200 0.50803 0.22379 0.50549 0.20053 0.49592 0.18779 0.51699 0.25289 0.50743 0.21846 0.51692 0.25163 -4.4370 -0.0932 4.2396 6.1376 -94.7558 -79.6585 -85.8745 5.6668 -8.0639 -0.1508 -7.9929 7.1044 0.8884 5.6668 -8.0639 -0.1508 -309.9045 10.5315 0.1395 -11.5929 21.0730 34.9019 -18.4742 5.5300 -2.9355 -0.9333 -4613.4097 -556.9324 -382.6028 182.0220 -84.8897 8.5894 -1.8352 -58.7918 10.9774 -805.9004 -782.1292 -162.1535 -9.7539 -2.0353 14.1066 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 0 192.15149999999994 AuxInfo=1/0/N:8,9,13,10,7,12,6,5,4,3;11,2,1/E:(1,2);/CRV:4.3,5.3,6.3,8.2,9.1;2.1/rA:27SO1OO1N2NC3CCC3CC3CHHHHHHHHHHHHHH/rB:s1;;;s3;;;s7;s7;s5s7;s1;s3s4s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.673975 0.000000 4.676834 6.133979 0.000000 5.147718 6.530429 2.387746 0.000000 3.564609 4.850291 1.482437 2.738186 0.000000 6.671629 8.165161 2.270649 2.357538 3.553915 0.000000 2.168947 2.959910 3.694823 4.915728 2.422970 5.920440 0.000000 2.866347 3.234406 4.784795 6.317389 3.737850 7.055314 1.530190 0.000000 2.914468 3.102760 4.376414 5.180621 2.920399 6.414341 1.523236 2.552777 0.000000 2.901844 4.172172 2.281367 3.890114 1.318277 4.544843 1.481571 2.534415 2.585949 0.000000 1.914863 2.827917 4.411463 3.986279 3.325380 5.988993 3.104415 4.354082 3.229415 3.406128 0.000000 5.391072 6.852970 1.446144 1.248324 2.400705 1.373394 4.770332 6.028171 5.220928 3.495911 4.624634 0.000000 7.787913 9.279037 3.676750 2.931036 4.851833 1.466351 7.240343 8.442709 7.643968 5.912883 6.868251 2.483395 0.000000 3.060212 3.693748 4.825506 6.490735 4.041829 7.057356 2.203857 1.105240 3.520253 2.729486 4.713256 6.114591 8.446174 0.000000 2.861431 2.639014 5.733498 7.033737 4.569074 7.995712 2.164897 1.105990 2.766390 3.452428 4.467508 6.889208 9.344662 1.794661 0.000000 3.909841 4.179108 5.023789 6.767049 4.054102 7.251839 2.174189 1.106652 2.836323 2.946912 5.225634 6.341820 8.681991 1.792939 1.790210 0.000000 2.803825 2.390235 5.352629 5.941943 3.883781 7.379962 2.153242 2.831885 1.109736 3.464641 3.237099 6.127469 8.561287 3.816237 2.593787 3.261430 0.000000 3.917714 3.982647 4.756691 5.817209 3.410681 6.760938 2.163140 2.748173 1.106489 3.067593 4.323686 5.697100 8.036745 3.792972 3.015359 2.580506 1.790445 0.000000 3.260894 3.650869 4.014719 4.408612 2.561272 5.822725 2.192630 3.514369 1.101075 2.751738 2.904485 4.598005 6.941354 4.373987 3.811665 3.806594 1.812573 1.787024 0.000000 3.394045 4.749738 2.423197 4.370699 2.115878 4.605157 2.229023 2.711601 3.557885 1.102152 4.177271 3.769050 6.007030 2.471540 3.730099 3.080722 4.365297 3.932362 3.842005 0.000000 2.517752 3.718485 3.441685 2.901978 2.491982 4.902473 3.075281 4.491025 3.283848 2.911217 1.101591 3.535297 5.780938 4.811186 4.853173 5.245486 3.637132 4.286180 2.747196 3.699685 0.000000 2.459176 3.269399 5.107665 4.377043 4.218333 6.470241 4.077190 5.200968 4.301277 4.302238 1.100409 5.147962 7.199836 5.420195 5.238284 6.150394 4.195910 5.402843 3.990315 4.930071 1.819226 0.000000 2.451345 2.738689 5.024463 4.535958 3.770344 6.593041 3.326714 4.567145 2.940525 3.911450 1.099471 5.221630 7.456011 5.141535 4.526896 5.340274 2.732809 3.993922 2.526951 4.827665 1.826797 1.812271 0.000000 6.961971 8.453274 2.328436 3.225242 3.730892 1.020337 5.978702 6.952033 6.565553 4.545059 6.527928 2.056171 2.169329 6.896511 7.962490 7.028933 7.589009 6.785498 6.099660 4.439504 5.472873 7.087898 7.136120 0.000000 8.298988 9.863292 4.259538 3.696694 5.555078 2.133019 7.866292 8.981093 8.426098 6.483003 7.486219 3.210875 1.105440 8.857733 9.904879 9.254935 9.332232 8.850675 7.794097 6.413879 6.428866 7.722863 8.177657 2.576818 0.000000 7.535946 8.979414 3.936043 2.471783 4.879855 2.088442 7.224958 8.534455 7.529623 6.011629 6.394458 2.536140 1.101364 8.593738 9.350719 8.874231 8.359677 8.030375 6.738818 6.241081 5.336374 6.623762 6.949693 3.018676 1.794718 0.000000 8.590714 10.017569 4.322096 3.672010 5.439832 2.130334 7.859776 9.065140 8.126694 6.558321 7.633870 3.211900 1.105303 9.143828 9.982658 9.198620 9.081760 8.406810 7.380971 6.706192 6.535929 8.037632 8.116189 2.572316 1.799644 1.791532 0.000000 1.4570410 0.2929290 0.2649607 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5466 LenP2D= 17660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.58D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1006.88026129863 -1006.00612806580 0.874133232830 -1006.83197757874 -0.825849512936 -1007.22360542305 -0.391627844308 -1007.32920354977 -0.105598126720 -1007.36953601040 -0.040332460627 -1007.37364434853 -0.004108338130 -1007.37394978559 -0.000305437065 -1007.37399658473 -0.000046799142 -1007.37400028342 -0.000003698690 -1007.37408106190 -0.000080778477 -1007.37408092172 0.000000140182 -1007.37408121304 -0.000000291329 -1007.37408131993 -0.000000106882 -1007.37408134232 -0.000000022389 -1007.37408134294 -0.000000000625 -1007.37408134300 -0.000000000063 -1007.37408134305 -0.000000000049 -1007.37408134302 0.000000000036 -1007.37408134 19 1.004965680290e+03 -4.273416808172e+03 1.309967026336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74566923e+00 -3.66795428e-02 1.66800360e+00 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 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.094777918 -0.011198547 0.112371475 0.140201898 0.005832576 -0.081855579 -0.000232079 -0.000417207 0.039882003 -0.004418178 -0.000313047 -0.033765109 0.032150236 0.004526902 -0.021238898 0.017902327 0.001927259 0.005092832 -0.042874434 0.032308901 -0.024956740 0.005265297 0.001899373 0.007771040 -0.003937279 0.006826257 -0.009390185 0.023048563 0.005429619 0.012774748 -0.011754424 -0.042537157 -0.008498678 -0.049303935 -0.006083802 -0.002341063 -0.001816668 -0.000140404 0.004232302 0.000807164 0.000408040 0.007236702 0.005321446 -0.001267971 -0.003035987 -0.003706275 0.001995348 -0.003541422 0.008087695 -0.001497502 0.003313761 -0.002392376 0.004377483 0.000178643 -0.003485423 -0.003889864 0.000240959 0.000919843 0.000793328 -0.000025028 -0.005160518 0.003115721 0.000560907 0.003524217 -0.004643266 0.002499959 0.000077051 0.004119721 -0.005610827 0.002132726 0.000357109 0.004560042 -0.008386766 -0.007307290 -0.001085566 0.002887349 0.000448898 -0.004241435 -0.010079540 0.004929519 -0.001128857 0.140201898 0.027755996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.43255414770 -1007.43262313298 -0.000068985285 -1007.43262042007 0.000002712918 -1007.43262352856 -0.000003108499 -1007.43262362377 -0.000000095210 -1007.43262371230 -0.000000088528 -1007.43262371797 -0.000000005664 -1007.43262371834 -0.000000000379 -1007.43262371838 -0.000000000040 -1007.43262371839 -0.000000000010 -1007.43262372 10 1.003534773469e+03 -4.224393880505e+03 1.286790199070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 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 -88.173239 -18.829432 -18.755524 -18.732889 -14.069033 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74120 1.22709 0.98086 1.00450 1.13445 0.79998 1.79180 1.79536 1.80254 0.21072 0.21154 0.20992 0.62432 0.65565 0.75365 0.26867 0.52728 0.65135 1.13287 0.85901 0.97446 1.03362 0.88456 1.17678 1.18423 0.34861 0.51897 0.50484 1.13257 0.85909 0.96599 0.92292 0.96482 1.19606 1.19282 0.24638 0.40625 0.42342 1.13253 0.85918 0.97676 0.84447 1.26636 1.04672 1.06785 0.42822 0.27167 0.36299 1.16033 0.82964 0.93898 0.84582 0.77389 0.92040 1.03161 -0.01296 0.26793 0.22822 1.15909 0.83132 0.82240 0.68178 0.94581 1.01466 1.16618 0.09406 0.21182 0.44036 1.17457 0.81391 0.73331 0.58354 0.85670 0.74524 0.89132 0.02315 0.15955 -0.00434 1.17422 0.81431 0.72258 0.71283 0.91442 0.89394 0.91041 0.19411 0.17469 0.19240 1.17419 0.81433 0.72125 0.71645 0.95720 0.93076 0.84056 0.22981 0.22544 0.10443 1.17445 0.81404 0.77592 0.48390 0.88600 0.77457 0.91820 -0.00357 0.19966 0.18534 1.17429 0.81425 0.72773 0.82531 0.92506 0.88574 0.88224 0.19546 0.20461 0.19460 1.17455 0.81442 0.80489 0.12754 0.83254 0.82780 0.79795 0.08631 0.09882 0.13479 1.17424 0.81447 0.73282 0.69665 0.82984 0.90586 0.95495 0.11406 0.17458 0.20307 0.50959 0.27025 0.50191 0.22921 0.50582 0.26569 0.49811 0.23397 0.50555 0.26981 0.50914 0.23141 0.50680 0.23099 0.49686 0.18888 0.50464 0.23487 0.50262 0.21209 0.49009 0.17927 0.51089 0.25709 0.50471 0.22386 0.51088 0.25453 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 S O O O N N C C C C C C C H H H H H H H H H H H H H H 0.609122 -0.617951 -0.310320 -0.256748 0.016133 -0.367487 0.023053 -0.703909 -0.714409 -0.208513 -0.829294 0.300398 -0.600537 0.220161 0.268877 0.228490 0.267919 0.224637 0.259446 0.262208 0.314256 0.260490 0.285289 0.330647 0.232014 0.271438 0.234588 0.00000 -2.07549364e+00 1.12808605e+00 8.22492200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2754 2.8673 2.0906 6.3578 -86.2286 -82.7205 -84.1618 3.6942 -3.7011 0.2417 -1.8583 1.6498 0.2085 3.6942 -3.7011 0.2417 -303.5686 34.9800 -20.1190 -10.0063 53.7636 13.8209 -15.3569 15.2785 -3.3286 0.9937 -4139.8724 -764.0117 -331.8465 88.0551 -8.0867 -102.5377 -36.1299 38.2583 -21.3524 -834.0504 -746.8669 -186.9965 -12.1240 5.0301 -28.3849 0 -1007.4326237 7.317E-9 2.02E-5 -1.3816148,1.226566,0.1550489,2.7465325,-2.7517014,0.1797091 C01 [X(C7H14N2O3S1)] -2.0754936 1.128086 0.8224922 @ -0.000050475 0.000010868 0.000063773 0.000065260 0.000000519 -0.000031161 -0.000041572 -0.000023362 -0.000003548 -0.000014535 0.000029911 0.000006866 -0.000004963 -0.000001829 -0.000018509 -0.000002281 -0.000008700 -0.000022286 -0.000015316 0.000008662 -0.000011253 0.000029416 0.000004933 0.000008860 0.000018513 -0.000026499 0.000025160 0.000036218 0.000015834 -0.000019599 0.000006050 -0.000021683 -0.000059720 0.000048237 -0.000012221 0.000043957 -0.000007326 0.000004029 -0.000002954 -0.000007127 0.000008783 -0.000008373 -0.000008618 0.000004432 -0.000005081 -0.000005275 -0.000000920 -0.000005377 -0.000007621 -0.000002240 0.000001369 -0.000010015 -0.000002696 -0.000011387 -0.000004040 0.000002957 -0.000009007 -0.000009333 -0.000001849 -0.000000411 -0.000001978 -0.000000367 0.000022310 -0.000007619 0.000005897 0.000017051 -0.000004592 -0.000000023 0.000020175 -0.000006608 0.000007065 -0.000017230 0.000005602 -0.000013161 0.000003265 -0.000002950 0.000006888 -0.000001592 0.000002947 0.000004771 0.000014700 192.15149999999994 AuxInfo=1/0/N:8,9,13,10,7,12,6,5,4,3;11,2,1/E:(1,2);/CRV:4.3,5.3,6.3,8.2,9.1;2.1/rA:27SO1OO1N2NC3CCC3CC3CHHHHHHHHHHHHHH/rB:s1;;;s3;;;s7;s7;s5s7;s1;s3s4s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000015437 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.15149999999994 0 1 AuxInfo=1/0/N:8,9,13,10,7,12,6,5,4,3;11,2,1/E:(1,2);/CRV:4.3,5.3,6.3,8.2,9.1;2.1/rA:27SO1OO1N2NC3CCC3CC3CHHHHHHHHHHHHHH/rB:s1;;;s3;;;s7;s7;s5s7;s1;s3s4s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15681.inp" -scrdir="/scratch/" chk=000015437-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000015437 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 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000310 0.000056 0.072760 0.019868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.644302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.6362843419 166 380 166 55 55 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 27 27 27 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 0 192.15149999999994 AuxInfo=1/0/N:8,9,13,10,7,12,6,5,4,3;11,2,1/E:(1,2);/CRV:4.3,5.3,6.3,8.2,9.1;2.1/rA:27SO1OO1N2NC3CCC3CC3CHHHHHHHHHHHHHH/rB:s1;;;s3;;;s7;s7;s5s7;s1;s3s4s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.673976 0.000000 4.676834 6.133978 0.000000 5.147718 6.530429 2.387747 0.000000 3.564609 4.850291 1.482437 2.738185 0.000000 6.671629 8.165161 2.270650 2.357539 3.553915 0.000000 2.168947 2.959909 3.694823 4.915728 2.422971 5.920441 0.000000 2.866347 3.234405 4.784794 6.317389 3.737851 7.055315 1.530190 0.000000 2.914468 3.102760 4.376414 5.180621 2.920399 6.414341 1.523236 2.552777 0.000000 2.901844 4.172172 2.281366 3.890114 1.318277 4.544843 1.481572 2.534416 2.585949 0.000000 1.914863 2.827917 4.411464 3.986279 3.325379 5.988993 3.104415 4.354082 3.229416 3.406128 0.000000 5.391072 6.852969 1.446144 1.248325 2.400704 1.373395 4.770332 6.028171 5.220928 3.495911 4.624634 0.000000 7.787912 9.279036 3.676750 2.931037 4.851832 1.466350 7.240343 8.442709 7.643968 5.912883 6.868251 2.483394 0.000000 3.060212 3.693748 4.825505 6.490734 4.041829 7.057356 2.203857 1.105240 3.520252 2.729486 4.713256 6.114591 8.446173 0.000000 2.861430 2.639013 5.733497 7.033737 4.569075 7.995712 2.164897 1.105989 2.766390 3.452428 4.467508 6.889208 9.344662 1.794661 0.000000 3.909841 4.179107 5.023790 6.767049 4.054102 7.251840 2.174189 1.106652 2.836323 2.946913 5.225634 6.341820 8.681992 1.792939 1.790210 0.000000 2.803824 2.390234 5.352628 5.941942 3.883781 7.379962 2.153241 2.831885 1.109737 3.464641 3.237099 6.127469 8.561286 3.816237 2.593787 3.261430 0.000000 3.917714 3.982647 4.756692 5.817210 3.410682 6.760939 2.163140 2.748174 1.106489 3.067594 4.323686 5.697100 8.036745 3.792972 3.015359 2.580507 1.790445 0.000000 3.260894 3.650869 4.014719 4.408611 2.561272 5.822725 2.192630 3.514369 1.101075 2.751739 2.904485 4.598004 6.941354 4.373987 3.811665 3.806595 1.812573 1.787025 0.000000 3.394045 4.749738 2.423196 4.370699 2.115878 4.605157 2.229024 2.711601 3.557885 1.102151 4.177271 3.769050 6.007029 2.471540 3.730099 3.080723 4.365296 3.932363 3.842005 0.000000 2.517752 3.718484 3.441686 2.901978 2.491982 4.902473 3.075281 4.491025 3.283848 2.911216 1.101591 3.535297 5.780938 4.811186 4.853173 5.245486 3.637131 4.286180 2.747196 3.699685 0.000000 2.459177 3.269400 5.107666 4.377043 4.218333 6.470241 4.077190 5.200968 4.301278 4.302238 1.100409 5.147962 7.199836 5.420195 5.238285 6.150394 4.195910 5.402843 3.990315 4.930071 1.819227 0.000000 2.451345 2.738689 5.024464 4.535958 3.770345 6.593042 3.326714 4.567145 2.940525 3.911450 1.099471 5.221630 7.456012 5.141535 4.526896 5.340274 2.732808 3.993922 2.526951 4.827665 1.826798 1.812272 0.000000 6.961971 8.453274 2.328437 3.225242 3.730892 1.020336 5.978703 6.952033 6.565553 4.545059 6.527928 2.056171 2.169329 6.896511 7.962490 7.028933 7.589009 6.785499 6.099660 4.439504 5.472873 7.087898 7.136120 0.000000 8.298988 9.863292 4.259539 3.696694 5.555078 2.133019 7.866292 8.981094 8.426098 6.483003 7.486219 3.210875 1.105441 8.857733 9.904880 9.254936 9.332232 8.850676 7.794097 6.413878 6.428866 7.722863 8.177658 2.576818 0.000000 7.535946 8.979413 3.936043 2.471783 4.879854 2.088441 7.224958 8.534455 7.529623 6.011628 6.394458 2.536139 1.101365 8.593738 9.350718 8.874231 8.359676 8.030376 6.738818 6.241080 5.336373 6.623762 6.949693 3.018676 1.794718 0.000000 8.590713 10.017569 4.322095 3.672009 5.439832 2.130333 7.859776 9.065140 8.126693 6.558320 7.633869 3.211900 1.105303 9.143827 9.982658 9.198620 9.081759 8.406810 7.380970 6.706191 6.535929 8.037632 8.116189 2.572315 1.799644 1.791532 0.000000 C7H14N2O3S 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 0 192.15149999999994 AuxInfo=1/0/N:8,9,13,10,7,12,6,5,4,3;11,2,1/E:(1,2);/CRV:4.3,5.3,6.3,8.2,9.1;2.1/rA:27SO1OO1N2NC3CCC3CC3CHHHHHHHHHHHHHH/rB:s1;;;s3;;;s7;s7;s5s7;s1;s3s4s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4570411 0.2929290 0.2649607 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= 6105 NPrTT= 30204 LenC2= 5466 LenP2D= 17660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.58D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1006.91348549984 -1006.77875324480 0.134732255044 -1003.63482973159 3.143923513206 -1006.90766707463 -3.272837343038 -1007.40415752855 -0.496490453925 -1007.40930397975 -0.005146451195 -1007.43024324305 -0.020939263300 -1007.43016600849 0.000077234559 -1007.43122584571 -0.001059837215 -1007.43191019274 -0.000684347033 -1007.43275938398 -0.000849191237 -1007.43291783914 -0.000158455161 -1007.43292141094 -0.000003571805 -1007.43262771957 0.000293691375 -1007.43262786915 -0.000000149587 -1007.43262709897 0.000000770186 -1007.43262824093 -0.000001141968 -1007.43262828291 -0.000000041978 -1007.43262828731 -0.000000004397 -1007.43262828769 -0.000000000376 -1007.43262828777 -0.000000000086 -1007.43262828778 -0.000000000009 -1007.43262829 22 1.003534693607e+03 -4.224393658606e+03 1.286790052369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407290. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.27D-15 1.19D-09 XBig12= 7.01D+02 1.64D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.27D-15 1.19D-09 XBig12= 7.37D+02 6.68D+00. 81 vectors produced by pass 2 Test12= 7.27D-15 1.19D-09 XBig12= 2.57D+00 2.73D-01. 81 vectors produced by pass 3 Test12= 7.27D-15 1.19D-09 XBig12= 1.31D-03 3.20D-03. 48 vectors produced by pass 4 Test12= 7.27D-15 1.19D-09 XBig12= 1.02D-07 3.02D-05. 6 vectors produced by pass 5 Test12= 7.27D-15 1.19D-09 XBig12= 5.48D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 7.27D-15 1.19D-09 XBig12= 8.93D-16 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.16D-14 Solved reduced A of dimension 380 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.436 7.839 126.927 -1.254 2.064 88.592 437.006 78.343 267.404 -19.729 2.051 158.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1070.700S 2017-04-22T04:25:09.000+02:00 -88.17325 -18.82943 -18.75552 -18.73290 -14.06902 -14.04609 -10.05247 -9.96230 -9.95847 -9.94279 -9.91426 -9.90259 -9.89217 -7.77009 -5.79102 -5.78815 -5.78331 -1.02393 -0.95242 -0.87543 -0.87052 -0.82235 -0.73954 -0.68505 -0.66318 -0.63477 -0.59676 -0.57108 -0.55109 -0.50879 -0.48800 -0.44040 -0.43575 -0.43119 -0.41873 -0.41162 -0.39295 -0.38430 -0.37893 -0.37546 -0.36751 -0.35971 -0.35481 -0.34359 -0.33728 -0.32990 -0.32063 -0.31086 -0.29483 -0.26351 -0.24689 -0.23841 -0.23046 -0.19908 -0.18423 -0.09882 -0.03669 -0.02221 -0.00675 -0.00078 0.00812 0.05339 0.08128 0.09663 0.10267 0.10489 0.11035 0.12105 0.13169 0.13597 0.14423 0.15233 0.16047 0.16277 0.16806 0.17652 0.19370 0.20080 0.20617 0.21252 0.21746 0.22036 0.23238 0.24825 0.25825 0.26338 0.27668 0.29128 0.30540 0.31729 0.32001 0.33210 0.34181 0.34619 0.36251 0.37504 0.39454 0.40770 0.43084 0.44200 0.45170 0.48325 0.49008 0.50748 0.52054 0.53024 0.55323 0.56239 0.57420 0.60468 0.61579 0.62670 0.67573 0.68664 0.69969 0.71762 0.72532 0.75571 0.77074 0.81322 0.82363 0.83537 0.84624 0.87895 0.88822 0.91830 0.94102 0.96035 0.97364 1.00218 1.02821 1.04343 1.05322 1.06366 1.08030 1.10337 1.12479 1.15184 1.16024 1.17569 1.19896 1.24182 1.25194 1.27376 1.33185 1.42568 1.44772 1.63775 1.66250 5.09515 5.13727 5.17412 7.38231 22.33477 22.42681 22.52540 22.54891 22.58751 22.62684 22.64492 31.43370 31.45530 41.42484 41.47659 41.52047 191.61414 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 S O O O N N C C C C C C C H H H H H H H H H H H H H H 0.609047 -0.617915 -0.310333 -0.256797 0.016185 -0.367461 0.022924 -0.703956 -0.714432 -0.208588 -0.829165 0.300472 -0.600572 0.220183 0.268893 0.228509 0.267933 0.224669 0.259463 0.262313 0.314199 0.260472 0.285266 0.330635 0.232021 0.271445 0.234590 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O N N C C C C C C C 0.609047 -0.617915 -0.310333 -0.256797 0.016185 -0.036826 0.022924 0.013629 0.037633 0.053725 0.030772 0.300472 0.137484 0.00000 -2.04239067e+00 -1.32517954e+00 -5.73177895e-01 2.02436330e+02 7.83882058e+00 1.26926616e+02 -1.25388529e+00 2.06391636e+00 8.85924053e+01 -17.4577 -8.3112 -3.5942 -0.0022 0.0005 0.0020 6.6591 39.4888 54.8922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2976 39.4647 54.8718 70.9924 88.0638 97.7835 139.4777 154.5859 170.5817 192.8918 206.5592 215.0016 225.7393 230.0948 246.2293 287.5242 292.2496 298.0094 312.7588 344.8704 426.0479 446.0556 464.3730 563.6863 576.7654 587.3673 652.5050 699.7658 798.3385 813.8275 862.3044 879.5860 934.8230 949.7508 954.1344 970.5152 993.8020 1026.8267 1046.8259 1086.3407 1124.6833 1145.6680 1191.6608 1209.7380 1282.7534 1314.6747 1330.0284 1380.6338 1396.2150 1428.5108 1430.6873 1438.4042 1456.7973 1457.0490 1469.8571 1482.6809 1483.2201 1488.9440 1510.3652 1530.4189 1714.4725 2956.8849 2971.4778 2983.7715 3005.6375 3044.7496 3063.4514 3064.7803 3066.2899 3079.8216 3109.0718 3115.8927 3141.1989 3156.9547 3573.7277 5.7003 4.6037 4.3740 4.3199 1.1263 4.4860 1.1397 3.0908 3.7515 4.5145 2.6187 3.6960 2.5264 3.0625 1.3486 3.0839 2.8852 2.2686 2.6845 3.6774 3.8713 3.8345 3.1568 6.7419 1.1239 5.7179 7.1059 9.0042 14.0065 3.9216 9.2921 3.8460 1.4381 1.2183 1.3890 1.2903 1.3262 1.6341 5.8358 1.5920 1.2845 1.6182 2.3816 2.7874 1.9287 1.1456 2.6073 1.2090 1.1922 1.0539 1.1567 1.0524 1.2365 1.1164 1.0587 1.0635 1.0446 1.0838 1.3534 5.7485 9.8790 1.0410 1.0355 1.0352 1.0269 1.0949 1.1027 1.0907 1.0985 1.1000 1.0977 1.0987 1.1055 1.1058 1.0773 0.0001 0.0042 0.0078 0.0128 0.0051 0.0253 0.0131 0.0435 0.0643 0.0990 0.0658 0.1007 0.0759 0.0955 0.0482 0.1502 0.1452 0.1187 0.1547 0.2577 0.4140 0.4495 0.4011 1.2621 0.2203 1.1623 1.7825 2.5978 5.2596 1.5303 4.0709 1.7531 0.7405 0.6475 0.7450 0.7160 0.7717 1.0152 3.7679 1.1070 0.9573 1.2514 1.9926 2.4034 1.8698 1.1666 2.7174 1.3578 1.3693 1.2671 1.3950 1.2828 1.5462 1.3965 1.3477 1.3775 1.3540 1.4156 1.8190 7.9328 17.1090 5.3627 5.3872 5.4299 5.4660 5.9802 6.0974 6.0361 6.0854 6.1473 6.2517 6.2846 6.4266 6.4932 8.1067 1.0654 2.8152 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