Gaussian 09 GINC-KIMIK2072 CBGUSER 000221043 EM64L-G09RevD.01 5-Dec-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 186.16679999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,5,6,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20SO1O1NC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s5;s9;s10;s11s12;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18082.inp" -scrdir="/scratch/" chk=000221043.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 000221043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 13 7 8 6 8 5 6 8 9 10 7 14 15 11 16 12 17 13 18 13 19 20 1.8065 1.8035 1.204 1.1924 1.4569 1.4419 1.4235 1.404 1.4047 1.5057 1.1123 1.112 1.3969 1.0912 1.3965 1.091 1.3984 1.0901 1.3987 1.0901 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 9 2 2 4 1 1 1 6 6 14 1 1 3 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 6 8 8 9 10 10 4 7 7 6 14 15 14 15 15 3 4 4 11 16 16 12 17 17 13 18 18 13 19 19 12 20 20 94.8382 121.7291 121.1687 117.102 119.7009 119.3137 120.9851 122.702 125.2805 112.0172 107.7292 110.9616 110.9459 110.7111 110.7638 105.7651 123.26 108.2873 128.4518 119.0178 120.8924 120.0785 119.0432 120.9362 120.013 120.5394 119.4499 120.0107 120.5096 119.4778 120.0126 119.9039 120.0553 120.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 9 9 2 2 2 4 4 4 5 5 16 16 5 5 17 17 9 9 18 18 10 10 19 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 8 8 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 14 15 3 4 9 10 9 10 2 7 2 7 1 3 1 3 11 16 11 16 12 17 12 17 1 14 15 1 14 15 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 1.4977 -119.8399 122.8906 178.6646 -1.0274 -36.878 143.3145 143.3085 -36.4989 1.3284 -178.8953 -178.8509 0.9254 -179.948 0.3808 0.2302 -179.441 179.9949 1.2177 -0.201 -178.9782 179.6982 0.7064 -0.1067 -179.0984 178.1682 -60.3382 56.6618 -1.6013 119.8924 -123.1076 0.3377 -179.6732 179.125 -0.8858 0.2822 -179.7258 179.2835 -0.7245 -0.1666 179.8334 179.8443 -0.1557 -0.1487 179.8513 179.8593 -0.1407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4319 LenP2D= 14956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.84D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00556 0.00800 0.01101 0.01205 0.01895 0.02056 0.02075 0.02103 0.02110 0.02112 0.02121 0.02123 0.02162 0.02947 0.04657 0.05667 0.06937 0.10317 0.11722 0.15332 0.15944 0.16000 0.16000 0.16035 0.19171 0.22002 0.22084 0.23117 0.23870 0.23955 0.24916 0.25026 0.25247 0.25856 0.31021 0.32117 0.32344 0.32387 0.34637 0.34800 0.34805 0.34920 0.35049 0.36237 0.37730 0.40170 0.41800 0.41969 0.45580 0.45919 0.46228 0.48018 0.87321 1.02629 RFO step: Lambda=-4.79314733D-08. 1 2 0.00049031 0.00000014 0.00000016 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.55187 3.51108 2.36737 2.34554 2.74729 2.68318 2.69924 2.67154 2.67146 2.88564 2.08032 2.08064 2.66701 2.06540 2.66669 2.06597 2.67150 2.06936 2.67166 2.06930 2.06973 1.58955 2.12757 2.10328 2.05231 2.08550 2.08783 2.10985 2.17729 2.14395 1.96194 1.89533 1.92009 1.91808 1.90909 1.91264 1.90852 2.15618 1.92559 2.20142 2.08171 2.09984 2.10157 2.08219 2.09977 2.10116 2.10105 2.08470 2.09743 2.10069 2.08498 2.09752 2.09084 2.09623 2.09612 -0.00557 -2.09443 2.08643 -3.13245 0.00897 -0.83634 2.30132 2.29860 -0.84692 -0.00321 3.14151 -3.13833 0.00638 3.13732 -0.00446 -0.01065 3.13076 3.13408 0.00524 -0.00353 -3.13237 3.14055 0.01155 -0.00502 -3.13403 -3.13760 -1.04188 1.05020 0.00094 2.09666 -2.09444 0.00830 -3.13697 3.13713 -0.00813 0.00888 -3.13523 3.13788 -0.00623 -0.00450 3.13645 3.14079 -0.00144 -0.00419 3.13804 3.13994 -0.00101 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00010 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00004 -0.00006 0.00001 0.00009 0.00009 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00005 -0.00005 0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00007 0.00004 0.00000 -0.00004 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00010 -0.00004 -0.00002 0.00002 0.00034 0.00046 0.00039 0.00051 0.00000 -0.00002 -0.00004 -0.00007 -0.00002 0.00002 0.00002 0.00006 0.00006 0.00009 -0.00006 -0.00003 -0.00008 -0.00010 0.00004 0.00002 0.00005 0.00012 0.00003 0.00008 0.00014 0.00005 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00004 0.00006 0.00000 -0.00004 0.00002 0.00000 0.00006 0.00006 -0.00011 0.00001 0.00000 -0.00001 0.00001 0.00026 0.00006 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00005 0.00001 -0.00004 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00014 0.00004 -0.00018 0.00001 0.00007 -0.00008 0.00007 -0.00017 0.00010 -0.00001 -0.00002 -0.00016 0.00005 0.00005 0.00009 0.00007 0.00009 -0.00016 0.00004 0.00002 -0.00006 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00007 -0.00002 -0.00004 -0.00007 0.00002 0.00005 -0.00046 -0.00051 -0.00051 0.00017 0.00019 0.00003 -0.00010 0.00034 0.00021 -0.00018 -0.00025 -0.00048 -0.00055 -0.00012 -0.00010 0.00018 0.00020 0.00000 -0.00011 0.00014 0.00003 0.00011 -0.00002 -0.00003 -0.00015 0.00058 0.00058 0.00075 0.00065 0.00065 0.00082 -0.00006 -0.00006 0.00005 0.00005 -0.00015 0.00000 -0.00003 0.00012 -0.00012 0.00003 -0.00012 0.00003 0.00022 0.00008 0.00008 -0.00007 0.00005 -0.00018 -0.00003 -0.00005 0.00001 0.00010 0.00034 0.00007 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00014 0.00005 -0.00018 -0.00001 0.00007 -0.00006 0.00006 -0.00012 0.00005 0.00003 0.00001 -0.00015 0.00006 0.00003 0.00002 0.00011 0.00009 -0.00020 0.00002 0.00004 -0.00006 0.00000 0.00005 -0.00005 0.00004 0.00001 -0.00005 0.00007 -0.00002 -0.00004 -0.00007 0.00002 0.00005 -0.00052 -0.00061 -0.00055 0.00015 0.00021 0.00037 0.00036 0.00073 0.00071 -0.00018 -0.00027 -0.00052 -0.00062 -0.00014 -0.00008 0.00020 0.00026 0.00006 -0.00002 0.00007 -0.00001 0.00003 -0.00012 0.00001 -0.00013 0.00063 0.00070 0.00078 0.00072 0.00079 0.00087 -0.00004 -0.00007 0.00005 0.00001 -0.00014 -0.00003 0.00000 0.00011 -0.00009 -0.00001 -0.00006 0.00002 0.00018 0.00010 0.00007 -0.00001 3.55193 3.51091 2.36734 2.34549 2.74729 2.68327 2.69958 2.67161 2.67147 2.88562 2.08031 2.08067 2.66701 2.06535 2.66671 2.06593 2.67149 2.06938 2.67166 2.06931 2.06975 1.58955 2.12771 2.10333 2.05213 2.08549 2.08790 2.10979 2.17736 2.14383 1.96200 1.89536 1.92011 1.91793 1.90915 1.91268 1.90854 2.15629 1.92568 2.20122 2.08173 2.09988 2.10150 2.08219 2.09982 2.10111 2.10109 2.08471 2.09738 2.10075 2.08495 2.09748 2.09077 2.09624 2.09617 -0.00608 -2.09504 2.08588 -3.13230 0.00918 -0.83596 2.30169 2.29933 -0.84621 -0.00339 3.14123 -3.13886 0.00576 3.13718 -0.00454 -0.01045 3.13102 3.13415 0.00522 -0.00345 -3.13238 3.14058 0.01143 -0.00501 -3.13416 -3.13697 -1.04118 1.05098 0.00167 2.09745 -2.09357 0.00826 -3.13704 3.13718 -0.00812 0.00874 -3.13526 3.13789 -0.00612 -0.00459 3.13644 3.14074 -0.00142 -0.00401 3.13815 3.14001 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000015 0.001883 0.000490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.534570e-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 1 1 2 3 4 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 13 7 8 6 8 5 6 8 9 10 7 14 15 11 16 12 17 13 18 13 19 20 1.8796 1.858 1.2528 1.2412 1.4538 1.4199 1.4284 1.4137 1.4137 1.527 1.1009 1.101 1.4113 1.093 1.4112 1.0933 1.4137 1.0951 1.4138 1.095 1.0953 -DE/DX = 0.0|-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 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 7 5 5 6 4 4 9 2 2 4 1 1 1 6 6 14 1 1 3 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 6 8 8 9 10 10 4 7 7 6 14 15 14 15 15 3 4 4 11 16 16 12 17 17 13 18 18 13 19 19 12 20 20 91.0745 121.9009 120.5091 117.5889 119.4904 119.6239 120.8853 124.7497 122.8391 112.411 108.5944 110.0133 109.898 109.3828 109.5865 109.3499 123.5401 110.328 126.1319 119.2733 120.3117 120.4109 119.3005 120.3082 120.3873 120.3812 119.4447 120.1737 120.3605 119.4605 120.1789 119.7964 120.1049 120.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 9 9 2 2 2 4 4 4 5 5 16 16 5 5 17 17 9 9 18 18 10 10 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 8 8 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 14 15 3 4 9 10 9 10 2 7 2 7 1 3 1 3 11 16 11 16 12 17 12 17 1 14 15 1 14 15 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 -0.3189 -120.0018 119.5435 -179.4759 0.5137 -47.9186 131.8562 131.7002 -48.525 -0.1838 179.995 -179.8133 0.3656 179.7551 -0.2557 -0.6101 179.3791 179.5698 0.3001 -0.2021 -179.4718 179.9405 0.6615 -0.2879 -179.5669 -179.7712 -59.6955 60.1723 0.0539 120.1296 -120.0026 0.4755 -179.735 179.7445 -0.466 0.5091 -179.6355 179.7875 -0.357 -0.2578 179.7053 179.9543 -0.0827 -0.2402 179.7967 179.9053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,9,10,7,5,6,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20SO1O1NC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s5;s9;s10;s11s12;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.857047 0.000000 2.652006 4.649034 0.000000 2.624905 2.324809 2.357831 0.000000 4.035132 2.867638 2.935795 1.456913 0.000000 2.680851 1.204049 3.588861 1.441897 2.532037 0.000000 1.806466 2.410606 3.825420 2.444161 3.824899 1.505683 0.000000 1.803475 3.565465 1.192399 1.423534 2.509153 2.444532 2.658083 0.000000 5.034404 2.829820 4.200227 2.474025 1.404001 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0.000000 7.972967 6.090045 6.084793 5.366677 3.912879 6.232592 7.681226 6.216996 3.442789 3.442477 2.179771 2.179778 1.095257 8.238138 8.241622 4.347550 4.347401 2.513465 2.513513 0.000000 1.4701610 0.4865368 0.3903486 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4313 LenP2D= 14869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.41D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -949.331962777949 -948.907634511196 0.424328266753 -949.392940581977 -0.485306070781 -949.644835991216 -0.251895409239 -949.644517360614 0.000318630601 -949.649442667313 -0.004925306698 -949.649908564864 -0.000465897552 -949.650036662433 -0.000128097569 -949.650068134525 -0.000031472091 -949.650069972470 -0.000001837946 -949.650128584460 -0.000058611990 -949.650128700993 -0.000000116532 -949.650128700020 0.000000000973 -949.650128808209 -0.000000108189 -949.650128832099 -0.000000023890 -949.650128832534 -0.000000000434 -949.650128832531 0.000000000003 -949.650128832553 -0.000000000022 -949.650128832546 0.000000000006 -949.650128833 19 9.467407882427e+02 -3.923091257266e+03 1.181716130840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92596602e-03 -5.80748776e-01 1.26851459e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.034089048 0.024720297 -0.005129072 -0.023905440 -0.067956725 0.012479349 -0.031680739 0.074036469 -0.012875331 -0.005461890 -0.003996454 0.001224263 0.015942530 0.000890354 -0.000535313 0.008262950 0.059582202 -0.010205937 0.014073610 -0.021653666 0.003910832 0.017586142 -0.071025601 0.012199796 0.005379569 -0.007449321 -0.004709014 0.005659435 0.006468852 0.003942882 -0.005036213 -0.007772483 -0.003654896 -0.005137543 0.007930607 0.003879074 -0.010650205 0.000029614 0.000337760 -0.005872237 0.002266149 -0.003155204 -0.005738356 0.003216488 0.002128861 -0.000261024 0.000852946 -0.000462871 0.000514913 -0.000139466 0.000508782 -0.001578910 -0.002733976 -0.001450289 -0.001516827 0.002739048 0.001447955 -0.004668814 -0.000005332 0.000118374 0.074036469 0.020274529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.663276780456 -949.663298222763 -0.000021442307 -949.663293380986 0.000004841777 -949.663298743074 -0.000005362088 -949.663298929851 -0.000000186776 -949.663298937024 -0.000000007173 -949.663298937565 -0.000000000541 -949.663298937636 -0.000000000071 -949.663298937658 -0.000000000023 -949.663298937653 0.000000000005 -949.663298938 10 9.460079466719e+02 -3.899811260799e+03 1.170531028051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 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 -88.126344 -18.788377 -18.782630 -14.091535 -10.056291 -10.049606 -9.970119 -9.967861 -9.924460 -9.924311 -9.921257 -9.921165 -9.920666 -7.727605 -5.750292 -5.746201 -5.737043 -1.009321 -0.991652 -0.906992 -0.799329 -0.766144 -0.693490 -0.692104 -0.669154 -0.603107 -0.592634 -0.559944 -0.521644 -0.471632 -0.463958 -0.451272 -0.437126 -0.424040 -0.407717 -0.399936 -0.397200 -0.390041 -0.386336 -0.362209 -0.348328 -0.341011 -0.331496 -0.323186 -0.281338 -0.265789 -0.243883 -0.240572 -0.238193 -0.230440 -0.090809 -0.067277 -0.050746 -0.041042 -0.022632 0.000636 0.069659 0.083923 0.090598 0.117881 0.123229 0.126530 0.132066 0.137211 0.150536 0.160458 0.162223 0.194949 0.209292 0.212297 0.227987 0.231236 0.246608 0.258612 0.259563 0.273955 0.283376 0.288529 0.305223 0.328858 0.334869 0.338727 0.348856 0.357532 0.365458 0.374587 0.381007 0.386602 0.399594 0.409039 0.415068 0.429090 0.430793 0.445316 0.461741 0.477245 0.489556 0.522749 0.536868 0.559424 0.577427 0.589870 0.595811 0.608625 0.614696 0.646008 0.652738 0.653965 0.675534 0.717143 0.752981 0.770541 0.776480 0.795667 0.806546 0.875451 0.899236 0.900729 0.923210 0.928023 0.961591 0.968825 0.986150 1.030545 1.052546 1.065402 1.103624 1.158918 1.211820 1.236593 1.318158 1.408304 1.480225 1.617184 1.652575 5.086983 5.096736 5.178642 7.363654 22.270042 22.362795 22.391517 22.516390 22.544467 22.564244 22.616350 22.657224 22.755512 31.471043 41.497965 41.515041 191.611646 121.095952 29.116640 29.116879 22.044529 15.957367 15.957571 15.956797 15.954503 15.954408 15.954852 15.955993 15.955665 15.956264 18.392282 17.453740 17.459188 17.472651 2.432719 2.642427 2.242373 1.563418 1.753589 1.617990 1.751582 2.101391 1.700030 1.703440 1.554718 1.435136 1.415686 1.137414 1.617070 1.727806 1.332342 1.771094 1.621425 1.630068 1.982687 1.563658 1.667427 1.898392 1.189558 1.540259 1.377592 1.869854 2.264362 1.853817 1.993152 1.710546 1.585669 2.201323 1.690922 1.429117 2.189695 2.082666 2.553671 1.515512 1.632156 1.444825 1.587978 1.399306 1.712343 1.318332 1.297478 1.796564 2.069760 1.561455 1.228910 1.467031 1.182491 1.309990 1.395312 1.637745 1.198201 1.526388 1.448367 2.048943 1.261590 1.842136 1.494786 1.916527 1.875841 1.870333 1.705371 1.500534 1.608204 1.647677 2.118815 1.954972 1.731857 1.690401 2.586679 2.144682 2.616841 1.661488 2.322860 3.160566 2.540322 2.337051 2.673481 2.338323 2.059364 2.230678 2.720270 3.039364 2.010178 2.239376 2.006476 2.548249 2.596956 2.643800 2.623181 2.805617 2.527584 2.618236 3.133711 2.905200 2.869227 2.833505 2.859065 2.894691 2.891854 2.813905 3.074804 3.287899 2.631030 2.668725 2.533329 2.662485 2.634543 2.707268 4.032940 3.046013 5.103920 5.128914 13.840153 13.887141 13.872161 29.746558 57.406718 57.402343 57.404944 57.407563 57.405875 57.387942 57.392609 57.396380 57.381728 80.073004 105.845339 105.845281 495.194433 9.460079466719D+02 PT964.800S Tue Dec 5 03:22:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C C C H H H H H H H 0.282735 -0.158733 -0.106285 -0.333208 0.496356 0.294010 -0.826939 -0.129735 -0.338185 -0.346721 -0.228946 -0.226169 -0.241084 0.308266 0.305157 0.270927 0.271172 0.235204 0.235702 0.236477 0.00000 -10.04961 -9.97012 -9.96786 -9.92446 -9.92431 -9.92126 -9.92116 -9.92067 -7.72761 -5.75029 -5.74620 -5.73704 -1.00932 -0.99165 -0.90699 -0.79933 -0.76614 -0.69349 -0.69210 -0.66915 -0.60311 -0.59263 -0.55994 -0.52164 -0.47163 -0.46396 -0.45127 -0.43713 -0.42404 -0.40772 -0.39994 -0.39720 -0.39004 -0.38634 -0.36221 -0.34833 -0.34101 -0.33150 -0.32319 -0.28134 -0.26579 -0.24388 -0.24057 -0.23819 -0.23044 -0.09081 -0.06728 -0.05075 -0.04104 -0.02263 0.00064 0.06966 0.08392 0.09060 0.11788 0.12323 0.12653 0.13207 0.13721 0.15054 0.16046 0.16222 0.19495 0.20929 0.21230 0.22799 0.23124 0.24661 0.25861 0.25956 0.27395 0.28338 0.28853 0.30522 0.32886 0.33487 0.33873 0.34886 0.35753 0.36546 0.37459 0.38101 0.38660 0.39959 0.40904 0.41507 0.42909 0.43079 0.44532 0.46174 0.47725 0.48956 0.52275 0.53687 0.55942 0.57743 0.58987 0.59581 0.60863 0.61470 0.64601 0.65274 0.65397 0.67553 0.71714 0.75298 0.77054 0.77648 0.79567 0.80655 0.87545 0.89924 0.90073 0.92321 0.92802 0.96159 0.96882 0.98615 1.03054 1.05255 1.06540 1.10362 1.15892 1.21182 1.23659 1.31816 1.40830 1.48023 1.61718 1.65258 5.08698 5.09674 5.17864 7.36365 22.27004 22.36279 22.39152 22.51639 22.54447 22.56424 22.61635 22.65722 22.75551 31.47104 41.49797 41.51504 191.61165 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 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0.55759 -0.15823 0.12191 0.09037 0.84867 0.97833 -0.04333 0.03059 0.00767 2.51338 -0.14896 -1.27020 3.24154 -0.12765 0.09009 2.34624 -0.24939 -0.02031 0.00367 0.00428 -0.02070 0.00039 -0.08279 0.01705 0.00260 0.14763 0.00010 -0.01074 0.00192 -0.00097 -0.04599 -0.05064 -0.01744 -0.00441 0.00040 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74111 1.22725 0.97888 1.00702 1.09558 0.84761 1.79314 1.79207 1.80888 0.21141 0.21169 0.20915 0.63325 0.62101 0.83395 0.47517 0.40046 0.86296 1.13255 0.85912 0.98013 0.85899 1.28009 1.07495 1.01313 0.38671 0.25209 0.34893 1.13256 0.85910 0.98254 0.85241 1.24692 1.08344 1.03822 0.35306 0.23933 0.35238 1.15923 0.83096 0.82401 0.74006 0.97012 0.98591 1.12220 0.15724 0.08492 0.42093 1.17437 0.81412 0.76239 0.31654 0.77048 0.93539 0.86845 -0.15359 -0.07678 0.08507 1.17457 0.81414 0.79651 0.21075 0.89596 0.83791 0.73988 0.05903 0.06753 0.13989 1.17427 0.81415 0.71745 0.83734 0.88667 0.82988 0.96341 0.13802 0.12439 0.29785 1.17457 0.81417 0.78859 0.42042 0.87096 0.84656 0.76133 0.14141 0.10001 0.18883 1.17438 0.81406 0.75643 0.53657 0.92674 0.88645 0.80148 0.05978 0.16432 0.21510 1.17438 0.81407 0.75629 0.53578 0.92865 0.88642 0.80015 0.07046 0.16278 0.20761 1.17441 0.81415 0.75636 0.52819 0.91530 0.88567 0.80481 0.01281 0.13030 0.19383 1.17441 0.81415 0.75654 0.52696 0.91450 0.88575 0.80533 0.00607 0.13146 0.19923 1.17443 0.81417 0.75716 0.53605 0.94327 0.86385 0.79321 0.14322 0.04486 0.16548 0.50172 0.19054 0.50202 0.19248 0.51275 0.22856 0.51245 0.22698 0.51500 0.25178 0.51497 0.25138 0.51516 0.25070 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C C C H H H H H H H 0.249408 -0.186683 -0.139953 -0.295581 0.503575 0.263839 -0.783425 -0.106853 -0.335319 -0.336602 -0.215824 -0.214388 -0.235708 0.307745 0.305497 0.258685 0.260568 0.233225 0.233653 0.234140 0.00000 -9.01932005e-02 -4.88422260e-01 1.50529272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2292 -1.2414 0.3826 1.3191 -67.0547 -91.4109 -82.6925 -5.6531 1.3206 9.3527 13.3313 -11.0248 -2.3065 -5.6531 1.3206 9.3527 -85.6541 -12.6122 20.6352 -38.9385 -27.8296 12.7255 -19.1836 -7.3865 5.3747 -5.7685 -2468.3333 -883.5301 -221.4867 -129.7953 68.2709 -47.3466 71.5507 57.7191 23.2355 -563.7878 -497.5054 -165.1623 38.1282 11.8259 -24.3121 0 -949.6632989 3.545E-9 3.223E-5 9.9115164,-8.1966881,-1.7148282,-4.202936,0.981827,6.9535233 C01 [X(C9H7N1O2S1)] -0.0901932 -0.4884223 0.1505293 @ -0.000023693 0.000018631 -0.000010928 0.000022621 -0.000006018 0.000006426 -0.000021537 -0.000020122 0.000009617 -0.000127647 -0.000085598 0.000003416 0.000032235 0.000036045 0.000014337 0.000017681 0.000028733 -0.000008066 -0.000012196 -0.000038365 0.000022617 0.000135368 0.000087797 -0.000025249 -0.000004787 -0.000025916 -0.000006467 0.000009694 0.000008515 -0.000005924 0.000007131 0.000008822 0.000010877 0.000006404 -0.000023326 0.000003924 -0.000016052 0.000002727 -0.000000321 0.000002270 0.000000589 -0.000010007 0.000004321 0.000012337 -0.000024301 -0.000014878 0.000010997 0.000003429 -0.000008895 -0.000009149 0.000001204 -0.000006198 -0.000001650 0.000003224 -0.000000799 -0.000001174 0.000006544 -0.000001045 -0.000003876 0.000005649 186.16679999999997 AuxInfo=1/0/N:13,11,12,9,10,7,5,6,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20SO1O1NC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s5;s9;s10;s11s12;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000221043 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,5,6,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20SO1O1NC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s5;s9;s10;s11s12;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18606.inp" -scrdir="/scratch/" chk=000221043-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 000221043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000179 0.000040 0.012033 0.003589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.888509e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.6090267982 152 352 152 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,9,10,7,5,6,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20SO1O1NC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s5;s9;s10;s11s12;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.987926 0.000000 2.746104 4.725689 0.000000 2.708556 2.369219 2.381519 0.000000 4.107974 2.909427 2.909080 1.453802 0.000000 2.773976 1.252756 3.612711 1.419876 2.512224 0.000000 1.879570 2.444570 3.891188 2.449703 3.830856 1.527016 0.000000 1.857986 3.617027 1.241207 1.428377 2.502450 2.436154 2.667559 0.000000 5.093430 2.993480 4.084277 2.477025 1.413716 3.064236 4.501678 3.648077 0.000000 4.795065 4.087404 2.994826 2.478673 1.413677 3.656101 4.839784 3.050053 2.459442 0.000000 6.419022 4.208120 5.039994 3.765916 2.437545 4.421080 5.888487 4.838386 1.411319 2.829546 0.000000 6.185076 5.044766 4.206426 3.767063 2.437708 4.849860 6.150645 4.405334 2.830031 1.411153 2.446154 0.000000 6.885726 5.097867 5.093737 4.271420 2.817623 5.162503 6.595986 5.147837 2.451223 2.450896 1.413698 1.413782 0.000000 2.482126 2.774329 4.605716 3.176905 4.479395 2.158576 1.100856 3.419345 5.212283 5.342005 6.543372 6.649203 7.169274 0.000000 2.480669 2.780424 4.597070 3.178345 4.481434 2.161313 1.101028 3.414608 4.890206 5.642987 6.293433 6.892221 7.172623 1.796484 0.000000 5.044002 2.615811 4.535512 2.700274 2.180099 2.860996 4.210153 3.901632 1.092961 3.448627 2.178995 3.922973 3.443095 4.981251 4.364907 0.000000 4.494658 4.538644 2.621775 2.703045 2.180277 3.905041 4.830547 2.847598 3.448897 1.093264 3.922795 2.178847 3.442989 5.223637 5.752487 4.350228 0.000000 7.247124 4.728472 6.004537 4.644622 3.428761 5.118998 6.579315 5.757814 2.170354 3.924598 1.095059 3.440248 2.180344 7.252173 6.845880 2.502922 5.017845 0.000000 6.875717 6.010536 4.727083 4.646216 3.428914 5.768334 6.992853 5.102161 3.925049 2.170350 3.440239 1.095027 2.180448 7.421760 7.803945 5.017990 2.502762 4.348116 0.000000 7.972967 6.090045 6.084793 5.366676 3.912879 6.232593 7.681226 6.216996 3.442789 3.442477 2.179771 2.179778 1.095256 8.238138 8.241623 4.347550 4.347401 2.513466 2.513513 0.000000 C9H7NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,9,10,7,5,6,8,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:20SO1O1NC3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s5;s9;s10;s11s12;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.4701613 0.4865369 0.3903486 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= 4656 NPrTT= 23729 LenC2= 4313 LenP2D= 14869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.41D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -949.333260229933 -948.619392849752 0.713867380182 -949.240046026826 -0.620653177074 -949.656103020717 -0.416056993892 -949.650357845079 0.005745175638 -949.662790878058 -0.012433032978 -949.663235528008 -0.000444649950 -949.663292630357 -0.000057102349 -949.663308316104 -0.000015685747 -949.663287412965 0.000020903139 -949.663284509294 0.000002903671 -949.663287986509 -0.000003477215 -949.663287980795 0.000000005714 -949.663288050098 -0.000000069303 -949.663288053917 -0.000000003819 -949.663288054049 -0.000000000132 -949.663288054086 -0.000000000037 -949.663288054090 -0.000000000004 -949.663288054 18 9.460080065010e+02 -3.899811482948e+03 1.170531161594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407858. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.10D-15 1.59D-09 XBig12= 3.23D+02 1.04D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 1.30D+02 2.45D+00. 60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 1.01D+00 1.28D-01. 60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 1.23D-03 6.90D-03. 53 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 6.10D-07 8.41D-05. 11 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 5.27D-11 8.97D-07. 2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 6.86D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.455 -4.723 122.998 -2.019 -8.872 68.749 308.168 -12.667 294.589 -5.401 -19.267 121.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT706.800S Tue Dec 5 03:25:21 2017 -88.12634 -18.78838 -18.78263 -14.09154 -10.05629 -10.04961 -9.97012 -9.96786 -9.92446 -9.92431 -9.92126 -9.92116 -9.92066 -7.72760 -5.75029 -5.74620 -5.73704 -1.00932 -0.99165 -0.90699 -0.79933 -0.76614 -0.69349 -0.69210 -0.66915 -0.60311 -0.59263 -0.55994 -0.52164 -0.47163 -0.46396 -0.45127 -0.43713 -0.42404 -0.40772 -0.39994 -0.39720 -0.39004 -0.38633 -0.36221 -0.34833 -0.34101 -0.33149 -0.32318 -0.28134 -0.26579 -0.24388 -0.24057 -0.23819 -0.23044 -0.09081 -0.06728 -0.05075 -0.04104 -0.02263 0.00064 0.06966 0.08393 0.09060 0.11788 0.12323 0.12653 0.13207 0.13721 0.15054 0.16046 0.16223 0.19495 0.20930 0.21230 0.22799 0.23124 0.24660 0.25863 0.25956 0.27398 0.28338 0.28854 0.30522 0.32885 0.33487 0.33872 0.34885 0.35754 0.36548 0.37461 0.38101 0.38658 0.39960 0.40904 0.41508 0.42908 0.43079 0.44532 0.46175 0.47725 0.48956 0.52276 0.53689 0.55942 0.57742 0.58987 0.59581 0.60863 0.61470 0.64594 0.65275 0.65396 0.67552 0.71714 0.75298 0.77053 0.77647 0.79566 0.80656 0.87546 0.89924 0.90073 0.92321 0.92803 0.96159 0.96883 0.98615 1.03050 1.05255 1.06540 1.10364 1.15892 1.21182 1.23659 1.31817 1.40831 1.48022 1.61718 1.65257 5.08699 5.09673 5.17865 7.36365 22.27004 22.36280 22.39152 22.51639 22.54447 22.56425 22.61635 22.65723 22.75551 31.47104 41.49797 41.51504 191.61165 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 S O O N C C C C C C C C C H H H H H H H 0.249392 -0.186666 -0.139921 -0.295537 0.503593 0.263809 -0.783437 -0.106916 -0.335304 -0.336613 -0.215822 -0.214363 -0.235733 0.307751 0.305502 0.258678 0.260575 0.233220 0.233641 0.234151 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 N C C C C C C C C C 0.249392 -0.186666 -0.139921 -0.295537 0.503593 0.263809 -0.170184 -0.106916 -0.076627 -0.076038 0.017397 0.019278 -0.001581 0.00000 1.18575485e-01 4.92520117e-01 1.12849888e-01 1.71455156e+02 -4.72276297e+00 1.22998206e+02 -2.01888392e+00 -8.87188536e+00 6.87488406e+01 -10.7157 -8.0366 -0.0018 -0.0017 -0.0006 3.6158 51.1835 65.4344 96.4151 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 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