Gaussian 09 GINC-KIMIK2030 CBGUSER 000229085 EM64L-G09RevD.01 6-Jan-2018 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 214.1801999999999 0 1 AuxInfo=1/0/N:15,13,12,9,14,10,7,8,11,4,5,6,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1/rA:22SO1O1N2N2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;;s4s7;s7;s6s9;s1s5s7;s8;s10s12;s4s5;s1;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3101.inp" -scrdir="/scratch/" chk=000229085.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 1 1 2 3 4 4 5 5 6 7 7 7 8 9 9 10 12 12 13 14 15 15 15 11 15 6 6 8 14 11 14 10 8 9 11 12 10 16 13 13 17 18 19 20 21 22 1.7449 1.7972 1.219 1.2203 1.3918 1.3367 1.3338 1.3957 1.4789 1.4324 1.4181 1.4404 1.4309 1.3833 1.0998 1.4288 1.3699 1.0943 1.0976 1.1035 1.0986 1.1 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 11 2 2 3 8 8 9 4 4 7 7 7 10 6 6 9 1 1 5 8 8 13 10 10 12 4 4 5 1 1 1 20 20 21 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 14 14 3 10 10 9 11 11 7 12 12 10 16 16 9 13 13 5 7 7 13 17 17 12 18 18 5 19 19 20 21 22 21 22 22 105.2453 117.8055 117.4433 125.0225 117.6036 117.3739 119.2704 115.831 124.8986 121.0964 118.9203 119.9834 119.1612 120.842 119.9969 119.6741 118.414 121.9119 118.8319 118.461 122.7071 119.881 118.2115 121.9075 119.7921 118.5192 121.6887 125.1166 118.9912 115.8922 107.9998 112.0137 112.0184 108.8452 108.8396 107.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 14 14 8 8 14 14 11 11 2 2 3 3 9 9 11 11 8 8 11 11 8 8 9 9 4 4 7 7 7 7 16 16 6 6 9 9 8 8 17 17 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 15 15 15 8 8 14 14 11 11 14 14 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 5 7 20 21 22 7 12 5 19 1 7 4 19 9 13 9 13 4 12 4 12 10 16 10 16 1 5 1 5 13 17 13 17 6 13 6 13 12 18 12 18 10 18 10 18 0.0079 -179.9893 -179.8766 60.2749 -60.0322 -0.0002 -179.9988 -0.0043 179.9976 -179.9948 0.0023 0.0033 -179.9986 -179.9896 0.0099 0.0096 -179.9908 -179.9932 0.0054 0.0051 -179.9963 -0.0036 179.9971 179.9983 -0.0011 179.9908 -0.0063 -0.0109 179.992 179.9951 -0.0058 -0.0035 179.9956 179.9994 -0.0001 -0.0012 179.9993 -179.9975 0.0039 0.0021 -179.9966 -0.0002 179.9984 -179.9993 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5294 LenP2D= 17869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.86D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00648 0.01099 0.01600 0.01643 0.01697 0.01704 0.01750 0.01914 0.01965 0.02029 0.02084 0.02128 0.02154 0.02215 0.02250 0.09685 0.10080 0.10455 0.11786 0.15956 0.16000 0.16000 0.16000 0.16048 0.16158 0.20146 0.21199 0.22636 0.23591 0.24580 0.24943 0.25000 0.25000 0.25003 0.25013 0.26070 0.27862 0.29405 0.31984 0.33486 0.33680 0.33706 0.33890 0.33925 0.33991 0.34350 0.36572 0.39124 0.39429 0.40926 0.42705 0.45038 0.46225 0.47382 0.50061 0.55889 0.57060 0.77285 0.95457 RFO step: Lambda=-2.59097859D-05 EMin= 4.06896561D-03 1 2 3 0.00161443 0.00000146 0.00000000 0.00000104 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.42943 3.55326 2.44139 2.44093 2.63424 2.53992 2.54459 2.61500 2.81321 2.73869 2.68701 2.74297 2.70254 2.64036 2.06790 2.69363 2.63504 2.06643 2.06474 2.06833 2.08009 2.07502 2.07503 1.75378 2.02358 2.05015 2.17078 2.05217 2.06023 2.08877 2.01895 2.17546 2.12887 2.07018 2.08414 2.06970 2.12973 2.08376 2.06927 2.06769 2.14622 2.07502 2.08248 2.12568 2.10602 2.05145 2.12571 2.07151 2.07927 2.13240 2.21914 2.04819 2.01585 1.83610 1.91084 1.91088 1.94290 1.94305 1.91820 0.00070 -3.14075 3.13646 1.04695 -1.05701 0.00012 -3.14145 0.00009 3.14155 -3.14121 0.00025 -0.00027 3.14145 -3.14076 0.00108 0.00256 -3.13879 3.14106 -0.00055 -0.00013 3.14144 0.00039 -3.14084 3.14154 0.00031 3.14139 -0.00006 0.00022 -3.14123 -3.14133 0.00049 0.00029 -3.14108 -3.14130 0.00004 -0.00005 3.14128 3.14103 -0.00054 -0.00030 3.14131 0.00013 -3.14148 3.14149 -0.00013 -0.00095 -0.00009 -0.00118 -0.00142 -0.00045 -0.00016 -0.00037 0.00000 -0.00075 -0.00001 0.00002 0.00006 0.00011 0.00028 0.00001 0.00061 -0.00042 -0.00006 0.00003 -0.00019 -0.00008 0.00013 0.00013 -0.00057 0.00003 -0.00009 -0.00081 0.00046 0.00035 -0.00008 -0.00008 0.00016 0.00002 -0.00002 0.00000 0.00040 -0.00025 -0.00015 0.00042 0.00032 -0.00074 0.00002 -0.00008 0.00006 -0.00001 0.00004 -0.00003 0.00042 -0.00024 -0.00018 0.00005 -0.00002 -0.00003 -0.00025 0.00008 0.00009 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 -0.00008 -0.00008 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 0.00000 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 0.00000 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 0.00000 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00381 -0.00013 -0.00172 -0.00204 -0.00107 -0.00025 -0.00096 0.00013 -0.00348 -0.00021 0.00006 -0.00028 0.00017 0.00052 0.00007 0.00166 -0.00120 -0.00013 0.00012 -0.00035 -0.00046 0.00029 0.00028 -0.00130 0.00047 -0.00020 -0.00313 0.00178 0.00136 -0.00040 -0.00038 0.00078 -0.00002 0.00008 -0.00007 0.00202 -0.00129 -0.00074 0.00199 0.00138 -0.00337 0.00000 -0.00055 0.00055 -0.00038 0.00050 -0.00012 0.00220 -0.00132 -0.00088 -0.00042 0.00003 0.00039 -0.00147 0.00035 0.00045 0.00026 0.00023 0.00014 -0.00008 -0.00037 0.00030 0.00064 -0.00003 0.00003 -0.00010 0.00004 -0.00006 -0.00020 0.00009 -0.00010 0.00000 0.00065 0.00078 -0.00093 -0.00080 -0.00003 0.00010 -0.00004 0.00009 -0.00008 0.00005 -0.00007 0.00006 0.00026 -0.00003 0.00025 -0.00004 0.00007 0.00002 -0.00006 -0.00011 0.00014 0.00001 0.00002 -0.00012 -0.00010 -0.00009 0.00004 0.00005 -0.00001 -0.00002 0.00004 0.00003 -0.00382 -0.00013 -0.00172 -0.00204 -0.00107 -0.00025 -0.00096 0.00013 -0.00348 -0.00021 0.00006 -0.00028 0.00017 0.00052 0.00007 0.00166 -0.00120 -0.00013 0.00012 -0.00035 -0.00046 0.00029 0.00028 -0.00130 0.00047 -0.00020 -0.00313 0.00178 0.00136 -0.00040 -0.00038 0.00078 -0.00002 0.00008 -0.00007 0.00202 -0.00129 -0.00074 0.00199 0.00138 -0.00337 0.00000 -0.00055 0.00054 -0.00038 0.00050 -0.00012 0.00220 -0.00132 -0.00088 -0.00042 0.00003 0.00039 -0.00147 0.00035 0.00045 0.00026 0.00022 0.00014 -0.00008 -0.00037 0.00030 0.00064 -0.00003 0.00003 -0.00010 0.00004 -0.00006 -0.00020 0.00009 -0.00010 0.00000 0.00065 0.00078 -0.00093 -0.00079 -0.00003 0.00010 -0.00004 0.00009 -0.00008 0.00005 -0.00007 0.00006 0.00026 -0.00003 0.00025 -0.00004 0.00007 0.00002 -0.00006 -0.00011 0.00014 0.00001 0.00002 -0.00012 -0.00010 -0.00009 0.00004 0.00005 -0.00001 -0.00002 0.00004 0.00003 3.42561 3.55313 2.43967 2.43889 2.63316 2.53967 2.54363 2.61513 2.80973 2.73848 2.68707 2.74269 2.70271 2.64088 2.06797 2.69528 2.63384 2.06630 2.06485 2.06798 2.07963 2.07531 2.07531 1.75249 2.02405 2.04995 2.16765 2.05395 2.06158 2.08837 2.01857 2.17624 2.12885 2.07026 2.08407 2.07173 2.12844 2.08302 2.07126 2.06907 2.14285 2.07502 2.08193 2.12623 2.10564 2.05195 2.12560 2.07371 2.07796 2.13152 2.21872 2.04822 2.01624 1.83462 1.91119 1.91134 1.94316 1.94328 1.91834 0.00062 -3.14112 3.13676 1.04759 -1.05704 0.00015 -3.14155 0.00013 3.14148 -3.14140 0.00034 -0.00037 3.14145 -3.14011 0.00186 0.00163 -3.13958 3.14104 -0.00045 -0.00016 3.14154 0.00031 -3.14079 3.14147 0.00037 -3.14154 -0.00009 0.00047 -3.14127 -3.14126 0.00051 0.00023 -3.14118 -3.14115 0.00004 -0.00003 3.14116 3.14093 -0.00063 -0.00027 3.14136 0.00012 -3.14151 3.14153 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001420 0.000291 0.005664 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295485e-05 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 1 1 2 3 4 4 5 5 6 7 7 7 8 9 9 10 12 12 13 14 15 15 15 11 15 6 6 8 14 11 14 10 8 9 11 12 10 16 13 13 17 18 19 20 21 22 1.8148 1.8803 1.2919 1.2917 1.394 1.3441 1.3465 1.3838 1.4887 1.4493 1.4219 1.4515 1.4301 1.3972 1.0943 1.4254 1.3944 1.0935 1.0926 1.0945 1.1007 1.0981 1.0981 -DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0014|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 11 8 11 2 2 3 8 8 9 4 4 7 7 7 10 6 6 9 1 1 5 8 8 13 10 10 12 4 4 5 1 1 1 20 20 21 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 14 14 3 10 10 9 11 11 7 12 12 10 16 16 9 13 13 5 7 7 13 17 17 12 18 18 5 19 19 20 21 22 21 22 22 100.4844 115.9423 117.4652 124.3767 117.5809 118.0424 119.6779 115.6772 124.6449 121.9752 118.6126 119.4123 118.5851 122.0244 119.3905 118.5606 118.4699 122.9695 118.89 119.3174 121.7926 120.6663 117.5393 121.7944 118.689 119.1335 122.1775 127.1475 117.3527 115.4998 105.2007 109.4832 109.4856 111.3199 111.3287 109.9045 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 15 15 11 11 11 14 14 8 8 14 14 11 11 2 2 3 3 9 9 11 11 8 8 11 11 8 8 9 9 4 4 7 7 7 7 16 16 6 6 9 9 8 8 17 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 11 11 15 15 15 8 8 14 14 11 11 14 14 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 5 7 20 21 22 7 12 5 19 1 7 4 19 9 13 9 13 4 12 4 12 10 16 10 16 1 5 1 5 13 17 13 17 6 13 6 13 12 18 12 18 10 18 10 0.0402 -179.9519 179.706 59.9857 -60.5621 0.0067 -179.992 0.0051 179.9974 -179.9778 0.0141 -0.0156 179.9919 -179.9523 0.062 0.1465 -179.8392 179.9696 -0.0317 -0.0073 179.9914 0.0225 -179.9569 179.9971 0.0177 -180.0118 -0.0036 0.0127 -179.9792 -179.9848 0.0283 0.0164 -179.9704 -179.983 0.002 -0.003 179.982 179.9676 -0.0311 -0.0174 179.9839 0.0076 -179.9938 179.9939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1801999999999 AuxInfo=1/0/N:15,13,12,9,14,10,7,8,11,4,5,6,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1/rA:22SO1O1N2N2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;;s4s7;s7;s6s9;s1s5s7;s8;s10s12;s4s5;s1;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.545890 0.000000 5.081010 2.163943 0.000000 4.525638 6.299477 6.338556 0.000000 2.658631 7.161619 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74101 1.22739 0.97717 1.00763 1.08278 0.81300 1.79579 1.79306 1.80891 0.21042 0.21130 0.20907 0.67831 0.63733 0.83577 0.45303 0.34466 0.87085 1.13260 0.85892 0.98279 0.90638 1.08334 1.22434 1.04163 0.25642 0.33984 0.35027 1.13260 0.85893 0.98283 0.90594 1.37889 0.92410 1.04599 0.43200 0.16444 0.35151 1.15975 0.83028 0.88837 0.75131 0.92098 1.16285 0.84416 -0.10594 0.28295 0.28685 1.15971 0.83032 0.88155 0.75219 1.10187 0.97448 0.86277 0.17233 -0.03951 0.29777 1.15949 0.83052 0.90020 0.56098 1.01961 0.98179 0.98527 0.16169 0.07834 0.29141 1.17426 0.81381 0.75171 0.40034 0.91421 0.91844 0.80733 -0.19516 -0.21204 0.20978 1.17440 0.81385 0.76861 0.38510 0.89899 0.91179 0.76569 -0.03365 0.07274 0.20861 1.17433 0.81390 0.75032 0.61656 0.91495 0.97514 0.74011 0.10178 0.16786 0.19898 1.17436 0.81388 0.76670 0.37684 0.82423 0.92078 0.84220 -0.08696 -0.22342 0.22088 1.17434 0.81387 0.75571 0.65695 0.92128 0.89956 0.77566 0.13449 0.01749 0.25475 1.17437 0.81399 0.75613 0.55255 0.91381 0.95971 0.74904 -0.00669 0.15725 0.21378 1.17437 0.81401 0.75602 0.55793 0.97334 0.90841 0.74151 0.14639 0.07330 0.21329 1.17449 0.81415 0.78608 0.48891 0.94909 0.85890 0.73741 0.17107 0.20095 0.20009 1.17418 0.81434 0.72824 0.80941 0.81649 0.94974 0.97325 0.10701 0.21652 0.26319 0.50143 0.20031 0.50868 0.21686 0.50451 0.20552 0.50987 0.23902 0.50435 0.23645 0.50359 0.20900 0.50353 0.20897 3.9142 -0.1714 -0.2968 3.9292 -102.4430 -90.2492 -93.2118 -14.7000 -0.9144 1.3162 -7.1417 5.0521 2.0896 -14.7000 -0.9144 1.3162 88.7382 39.3510 45.8225 13.0942 17.8376 7.0943 -13.2457 15.9951 12.1387 3.8757 -3572.5574 -1540.9011 -146.2383 91.3158 135.0190 29.5281 -52.1629 132.7078 -78.1061 -727.1741 -550.2663 -303.2297 -10.9732 20.9755 71.1424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1801999999999 AuxInfo=1/0/N:15,13,12,9,14,10,7,8,11,4,5,6,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1/rA:22SO1O1N2N2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;;s4s7;s7;s6s9;s1s5s7;s8;s10s12;s4s5;s1;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.685059 0.000000 5.121880 2.285167 0.000000 4.633757 6.376248 6.415126 0.000000 2.732727 7.247933 6.470656 2.442891 0.000000 5.424562 1.291926 1.291684 5.690219 6.212194 0.000000 2.824878 4.803741 4.186761 2.486589 2.445310 3.783356 0.000000 4.141590 5.020026 5.041825 1.393978 2.793578 4.296795 1.449251 0.000000 3.175366 3.635516 2.765310 3.769160 3.764645 2.481387 1.421906 2.482487 0.000000 4.572291 2.380382 2.385930 4.201762 4.867559 1.488689 2.423875 2.808166 1.397217 0.000000 1.814774 6.143331 5.171975 2.819181 1.346541 5.025549 1.451516 2.455651 2.544670 3.789749 0.000000 5.311083 4.162272 4.810378 2.428537 4.223675 3.778277 2.486212 1.430122 2.855607 2.425789 3.775449 0.000000 5.496932 2.768441 3.664665 3.709636 5.083343 2.504209 2.853730 2.454346 2.480247 1.425406 4.301582 1.394405 0.000000 4.015282 7.277511 6.932398 1.344069 1.383799 6.419624 2.749494 2.321416 4.170337 4.959414 2.333849 3.630947 4.775658 0.000000 1.880304 8.518580 7.001432 5.289670 2.886311 7.275343 4.233638 5.267448 4.931924 6.317674 2.840917 6.615673 7.069410 4.249632 0.000000 2.778920 3.951681 2.407527 4.684392 4.176989 2.669560 2.206690 3.489919 1.094286 2.156473 2.839876 3.949106 3.458801 4.865144 4.651947 0.000000 6.264914 4.847268 5.794773 2.615642 4.823535 4.679260 3.462797 2.164975 3.948593 3.435079 4.620064 1.093508 2.178731 3.950521 7.427317 5.042368 0.000000 6.548493 2.412132 3.973612 4.607681 6.155031 2.690420 3.945413 3.458955 3.450834 2.177619 5.394035 2.181943 1.092611 5.762422 8.153377 4.330295 2.552413 0.000000 4.834177 8.321028 8.026872 2.087180 2.101651 7.497826 3.843602 3.315011 5.264739 6.028533 3.300723 4.511150 5.746807 1.094512 4.694327 5.941121 4.635662 6.683958 0.000000 2.415062 9.063761 7.342530 6.358748 3.977849 7.787651 5.098106 6.242562 5.590413 6.987334 3.788059 7.544467 7.874015 5.347260 1.100737 5.118822 8.407492 8.940003 5.786300 0.000000 2.473565 8.840202 7.450648 5.139373 2.768032 7.631898 4.406768 5.279953 5.246976 6.590704 3.007927 6.655555 7.224032 4.024500 1.098052 5.090514 7.391630 8.308246 4.341605 1.815550 0.000000 2.473603 8.842995 7.452570 5.147645 2.776130 7.634473 4.411864 5.286736 5.250264 6.594407 3.013326 6.661919 7.229101 4.033339 1.098061 5.092178 7.398602 8.313207 4.350942 1.815653 1.797901 0.000000 0.8832495 0.3638302 0.2581131 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 30225 LenC2= 5287 LenP2D= 17791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.13D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1058.57398551653 -1058.09136757915 0.482617937379 -1055.82927559310 2.262091986052 -1058.67284247158 -2.843566878481 -1058.87542234629 -0.202579874711 -1058.86135735887 0.014064987426 -1058.86628693067 -0.004929571803 -1058.91093913049 -0.044652199815 -1058.91184662912 -0.000907498637 -1058.91192470118 -0.000078072062 -1058.91195306668 -0.000028365491 -1058.91195943661 -0.000006369935 -1058.91196171896 -0.000002282347 -1058.91199409271 -0.000032373751 -1058.91199410613 -0.000000013419 -1058.91199427628 -0.000000170156 -1058.91199436418 -0.000000087898 -1058.91199438648 -0.000000022294 -1058.91199438687 -0.000000000395 -1058.91199438696 -0.000000000084 -1058.91199438700 -0.000000000045 -1058.91199438699 0.000000000010 -1058.91199439 22 1.055749718257e+03 -4.547340986330e+03 1.403010124445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53996988e+00 -6.74384959e-02 -1.16780567e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.030018805 -0.029312431 0.000123262 -0.077328568 0.058397541 0.009682632 0.000161196 -0.095879911 -0.006675290 0.001008783 0.012477424 0.000807936 0.015439789 0.015900557 -0.000027533 0.062618399 0.028021876 -0.002612909 -0.006319205 0.001712820 0.000549742 0.006788481 0.007008182 -0.000002044 0.003796249 -0.013993575 -0.001266505 0.007393431 0.015544191 0.000512877 0.002043276 0.011163113 0.000654570 0.017942538 0.008420798 -0.000703495 -0.023894678 -0.006618385 0.001295274 -0.000810199 -0.011141582 -0.000692010 0.032774810 -0.000395943 -0.002441836 -0.001356648 0.003562989 0.000361324 0.001186371 -0.000920752 -0.000160937 0.002150262 -0.001780149 -0.000274759 -0.006199642 -0.002424312 0.000286871 -0.004011496 -0.001709382 0.000181464 -0.001569478 0.000892157 0.001544350 -0.001794867 0.001074775 -0.001142986 0.095879911 0.020937944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1058.93056707969 -1058.93056721222 -0.000000132537 -1058.93061006448 -0.000042852254 -1058.93060582259 0.000004241883 -1058.93061028063 -0.000004458033 -1058.93061048630 -0.000000205673 -1058.93061059577 -0.000000109465 -1058.93061059999 -0.000000004230 -1058.93061060030 -0.000000000305 -1058.93061060033 -0.000000000031 -1058.93061060033 0.000000000003 -1058.93061060 11 1.054942533468e+03 -4.518764708165e+03 1.389302858016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.126348 -18.812197 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22731 0.97825 1.00715 1.08656 0.84704 1.79425 1.79171 1.80906 0.21108 0.21186 0.20941 0.65156 0.61429 0.83247 0.46967 0.38032 0.89394 1.13277 0.85881 0.99249 0.93035 1.05292 1.19639 1.03366 0.27801 0.35621 0.36729 1.13277 0.85881 0.99254 0.92949 1.37216 0.87146 1.04000 0.45097 0.18199 0.36861 1.15981 0.83021 0.89306 0.76445 0.91873 1.14986 0.84265 -0.09597 0.27261 0.28583 1.15973 0.83031 0.88313 0.75381 1.10116 0.97269 0.86132 0.17131 -0.04768 0.30018 1.15967 0.83046 0.89403 0.65174 0.99149 0.95398 0.96104 0.15384 0.07537 0.31050 1.17430 0.81384 0.75127 0.42028 0.91124 0.91008 0.80216 -0.19558 -0.24331 0.21296 1.17441 0.81385 0.76880 0.39015 0.89943 0.90642 0.76320 -0.03858 0.07564 0.21174 1.17435 0.81391 0.75185 0.61974 0.90955 0.97437 0.73746 0.11207 0.16573 0.19954 1.17440 0.81391 0.76743 0.38236 0.81102 0.92005 0.83982 -0.10760 -0.22509 0.22057 1.17444 0.81389 0.75113 0.69023 0.90832 0.87879 0.75766 0.13559 0.02428 0.25231 1.17440 0.81401 0.75626 0.56393 0.90761 0.95779 0.74450 -0.01211 0.15736 0.21741 1.17439 0.81403 0.75680 0.56618 0.96880 0.90596 0.73775 0.14975 0.07716 0.21330 1.17448 0.81415 0.78750 0.47830 0.95324 0.86248 0.73706 0.17518 0.20506 0.20005 1.17429 0.81430 0.73088 0.81199 0.76642 0.95197 0.97153 0.11804 0.21294 0.25659 0.50255 0.19737 0.50894 0.21655 0.50530 0.20058 0.51429 0.23068 0.50491 0.24486 0.50434 0.20751 0.50440 0.20764 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 S O O N N N C C C C C C C C C H H H H H H H 0.243003 -0.198897 -0.198801 -0.021242 0.014036 0.017885 0.442769 0.034935 -0.458567 0.403141 -0.386632 -0.281151 -0.364106 -0.387498 -0.808965 0.300079 0.274506 0.294125 0.255035 0.250237 0.288158 0.287952 0.00000 1.68668312e+00 3.52735472e-02 -1.21044941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2871 0.0897 -0.3077 4.2991 -104.0486 -90.5635 -93.7280 -14.7826 -0.8832 1.3022 -7.9352 5.5499 2.3853 -14.7826 -0.8832 1.3022 102.6094 46.7350 46.1529 12.3172 20.8122 6.7958 -11.4611 18.2198 12.4670 3.6202 -3685.9730 -1584.1202 -148.5363 98.9580 138.8702 48.9246 -56.2559 136.3444 -82.3785 -753.1917 -565.0376 -312.3719 -11.8303 22.9834 77.1025 0 -1058.9306106 8.184E-9 4.643E-4 -5.8996442,4.1262041,1.7734401,-10.9905037,-0.6566361,0.9681629 C01 [X(C9H7N3O2S1)] 1.6866831 0.0352735 -0.1210449 @ -0.000161462 0.000671293 0.000058387 0.000639033 -0.001097109 -0.000200142 -0.000444473 0.001435322 0.000045965 -0.000253397 -0.000297025 0.000003367 -0.000237392 -0.000226917 0.000001810 0.000442635 0.000067309 0.000183936 0.000044236 -0.000363058 -0.000025206 0.000479092 0.000127491 -0.000031373 0.000383677 0.000663399 0.000002512 -0.001896463 -0.001351310 -0.000015825 0.000622027 -0.000628138 -0.000076795 -0.000514807 0.000142097 0.000055381 0.001170557 0.000592142 -0.000050388 -0.000038495 0.000164066 0.000022695 -0.000070844 0.000117933 0.000002987 0.000047343 -0.000010086 -0.000005476 -0.000032437 -0.000052962 0.000005833 -0.000037506 -0.000011867 0.000003265 -0.000161371 -0.000091172 0.000012235 -0.000149376 0.000063988 0.000008353 0.000088722 0.000036223 0.000095255 0.000080702 0.000048383 -0.000096776 214.1801999999999 AuxInfo=1/0/N:15,13,12,9,14,10,7,8,11,4,5,6,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1/rA:22SO1O1N2N2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;;s4s7;s7;s6s9;s1s5s7;s8;s10s12;s4s5;s1;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000229085 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H7N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1801999999999 0 1 AuxInfo=1/0/N:15,13,12,9,14,10,7,8,11,4,5,6,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1/rA:22SO1O1N2N2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;;s4s7;s7;s6s9;s1s5s7;s8;s10s12;s4s5;s1;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3544.inp" -scrdir="/scratch/" chk=000229085-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 000229085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.001870 0.000465 0.012994 0.002957 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.414315e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.5886459880 172 400 172 57 57 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 22 22 22 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 0 214.1801999999999 AuxInfo=1/0/N:15,13,12,9,14,10,7,8,11,4,5,6,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1/rA:22SO1O1N2N2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;;s4s7;s7;s6s9;s1s5s7;s8;s10s12;s4s5;s1;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.685059 0.000000 5.121880 2.285167 0.000000 4.633758 6.376249 6.415127 0.000000 2.732728 7.247933 6.470657 2.442891 0.000000 5.424562 1.291926 1.291685 5.690219 6.212194 0.000000 2.824878 4.803741 4.186761 2.486590 2.445311 3.783356 0.000000 4.141590 5.020027 5.041826 1.393978 2.793578 4.296795 1.449251 0.000000 3.175365 3.635517 2.765311 3.769160 3.764645 2.481387 1.421905 2.482488 0.000000 4.572291 2.380382 2.385930 4.201763 4.867560 1.488688 2.423875 2.808167 1.397218 0.000000 1.814774 6.143331 5.171976 2.819181 1.346542 5.025548 1.451516 2.455651 2.544669 3.789750 0.000000 5.311083 4.162272 4.810377 2.428537 4.223675 3.778276 2.486212 1.430122 2.855607 2.425789 3.775449 0.000000 5.496932 2.768441 3.664665 3.709636 5.083343 2.504209 2.853730 2.454347 2.480248 1.425407 4.301582 1.394405 0.000000 4.015282 7.277512 6.932399 1.344069 1.383799 6.419623 2.749495 2.321416 4.170337 4.959415 2.333850 3.630948 4.775658 0.000000 1.880304 8.518581 7.001433 5.289670 2.886310 7.275343 4.233638 5.267448 4.931924 6.317675 2.840917 6.615673 7.069410 4.249632 0.000000 2.778920 3.951681 2.407527 4.684392 4.176989 2.669560 2.206689 3.489919 1.094285 2.156472 2.839876 3.949105 3.458801 4.865144 4.651948 0.000000 6.264915 4.847268 5.794773 2.615642 4.823535 4.679260 3.462796 2.164976 3.948593 3.435079 4.620064 1.093508 2.178731 3.950521 7.427317 5.042367 0.000000 6.548492 2.412132 3.973612 4.607682 6.155031 2.690419 3.945412 3.458955 3.450835 2.177618 5.394034 2.181942 1.092610 5.762422 8.153377 4.330294 2.552414 0.000000 4.834177 8.321029 8.026872 2.087180 2.101651 7.497826 3.843602 3.315011 5.264739 6.028534 3.300723 4.511151 5.746808 1.094512 4.694327 5.941121 4.635662 6.683958 0.000000 2.415062 9.063761 7.342531 6.358748 3.977849 7.787652 5.098106 6.242562 5.590412 6.987334 3.788059 7.544467 7.874016 5.347260 1.100737 5.118823 8.407492 8.940003 5.786299 0.000000 2.473564 8.840202 7.450648 5.139373 2.768032 7.631898 4.406768 5.279952 5.246975 6.590704 3.007927 6.655555 7.224032 4.024500 1.098052 5.090514 7.391630 8.308246 4.341605 1.815550 0.000000 2.473604 8.842995 7.452571 5.147646 2.776131 7.634473 4.411864 5.286736 5.250264 6.594408 3.013326 6.661919 7.229101 4.033339 1.098061 5.092178 7.398602 8.313207 4.350942 1.815652 1.797901 0.000000 C9H7N3O2S 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 0 214.1801999999999 AuxInfo=1/0/N:15,13,12,9,14,10,7,8,11,4,5,6,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1,14.1/rA:22SO1O1N2N2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;;s4s7;s7;s6s9;s1s5s7;s8;s10s12;s4s5;s1;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8832494 0.3638301 0.2581130 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= 5886 NPrTT= 30225 LenC2= 5287 LenP2D= 17791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.13D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1058.57041717914 -1058.02835965947 0.542057519679 -1053.73266858509 4.295691074372 -1058.55107249069 -4.818403905595 -1058.83103907240 -0.279966581708 -1058.87853961142 -0.047500539026 -1058.89061293756 -0.012073326141 -1058.92529230057 -0.034679363011 -1058.93013044523 -0.004838144660 -1058.93054744771 -0.000417002480 -1058.93058577953 -0.000038331818 -1058.93059330976 -0.000007530229 -1058.93062321260 -0.000029902839 -1058.93062231599 0.000000896614 -1058.93062346210 -0.000001146114 -1058.93062326203 0.000000200066 -1058.93062349474 -0.000000232705 -1058.93062353157 -0.000000036833 -1058.93062353212 -0.000000000546 -1058.93062353214 -0.000000000022 -1058.93062353215 -0.000000000012 -1058.93062353 21 1.054942464168e+03 -4.518764222900e+03 1.389302489212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280422. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 8.36D+02 1.71D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 4.91D+02 6.84D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 1.84D+00 2.33D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 2.13D-03 5.18D-03. 58 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 6.19D-07 1.50D-04. 19 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 5.03D-11 8.23D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 9.65D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 343 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.460 6.448 174.917 0.017 0.003 57.291 512.112 24.853 447.910 0.110 0.053 86.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT992.300S Sat Jan 6 02:23:15 2018 -88.12635 -18.81220 -18.81164 -14.22233 -14.03447 -14.02937 -10.01164 -9.99451 -9.99155 -9.98722 -9.97019 -9.96123 -9.95545 -9.94759 -9.94114 -7.72763 -5.75073 -5.74499 -5.73784 -1.12022 -0.96574 -0.93629 -0.85381 -0.83172 -0.76931 -0.74164 -0.73274 -0.67327 -0.64508 -0.61257 -0.59716 -0.56332 -0.52452 -0.50583 -0.48487 -0.47974 -0.47127 -0.44970 -0.43485 -0.42627 -0.42182 -0.41822 -0.39875 -0.39258 -0.37827 -0.35625 -0.35563 -0.33197 -0.32011 -0.28472 -0.27932 -0.27288 -0.26704 -0.26283 -0.24964 -0.23036 -0.22712 -0.15305 -0.11865 -0.08411 -0.05384 -0.02472 0.00240 0.00502 0.04500 0.08811 0.09261 0.10652 0.11756 0.12861 0.13158 0.13650 0.14801 0.14962 0.15751 0.16626 0.18493 0.19129 0.20259 0.21522 0.22067 0.22960 0.23436 0.24909 0.26215 0.26299 0.26455 0.27584 0.28832 0.28953 0.30772 0.31477 0.32522 0.32524 0.33907 0.35075 0.35282 0.36603 0.37766 0.38270 0.39675 0.40060 0.41459 0.43533 0.44887 0.45978 0.48456 0.48694 0.50049 0.51817 0.53426 0.55311 0.56026 0.56943 0.57820 0.58612 0.59545 0.60934 0.64679 0.65018 0.65851 0.67369 0.68463 0.70543 0.71947 0.72573 0.74795 0.78527 0.80189 0.82099 0.87437 0.88442 0.89251 0.90152 0.92868 0.95452 0.98601 1.04462 1.05230 1.05927 1.06902 1.09506 1.14691 1.15370 1.18275 1.20977 1.27861 1.33582 1.39840 1.42469 1.45581 1.53917 1.74341 5.09106 5.12337 5.22893 7.42920 22.24915 22.44844 22.49258 22.52662 22.54052 22.58674 22.63971 22.68514 22.73721 31.33224 31.50147 31.51565 41.43664 41.54662 191.68776 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 S O O N N N C C C C C C C C C H H H H H H H 0.242959 -0.198897 -0.198802 -0.021143 0.014141 0.017884 0.442731 0.034845 -0.458349 0.403147 -0.386697 -0.281103 -0.364201 -0.387614 -0.808953 0.300016 0.274509 0.294145 0.255035 0.250235 0.288162 0.287949 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N N C C C C C C C C C 0.242959 -0.198897 -0.198802 -0.021143 0.014141 0.017884 0.442731 0.034845 -0.158333 0.403147 -0.386697 -0.006594 -0.070055 -0.132579 0.017393 0.00000 -1.64356535e+00 3.99266652e-01 5.12483604e-04 2.36460321e+02 6.44759607e+00 1.74917293e+02 1.68466900e-02 3.29157899e-03 5.72907305e+01 -0.0021 -0.0019 -0.0017 5.2819 5.4028 12.2374 56.6609 59.3412 79.5908 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 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