Gaussian 09 GINC-KIMIK2070 CBGUSER 000198873 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.10849999999994 1 1 AuxInfo=1/0/N:8,13,11,12,9,10,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OO1NNC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s3;s3;s2s4s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18645.inp" -scrdir="/scratch/" chk=000198873.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 000198873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 3 4 7 5 6 7 19 7 8 9 10 14 15 16 11 17 12 18 13 20 13 21 22 1.4198 1.4223 1.1866 1.3176 1.4407 1.4441 1.0304 1.5408 1.4598 1.4085 1.406 1.1125 1.1057 1.1154 1.394 1.0916 1.3965 1.0942 1.403 1.0961 1.3998 1.0964 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 5 1 1 7 3 3 7 3 3 9 2 2 4 5 5 5 14 14 15 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 6 7 19 19 7 8 8 9 10 10 4 5 5 14 15 16 15 16 16 11 17 17 12 18 18 13 20 20 13 21 21 12 22 22 106.2155 112.3263 112.407 135.2171 110.0407 107.5137 123.7783 108.4091 128.5809 123.0046 118.6457 119.1142 122.2393 126.52 130.9492 102.2116 112.0591 114.6658 111.3866 107.0222 104.5626 106.4763 118.1606 121.5337 120.3041 118.2938 121.227 120.4789 120.4751 119.7354 119.7883 120.3529 119.64 120.0069 120.4655 119.6998 119.8342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 1 1 6 6 1 1 5 5 1 1 19 19 3 3 8 8 3 3 3 7 7 7 3 3 10 10 3 3 9 9 6 6 17 17 6 6 18 18 9 9 20 20 10 10 21 21 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 6 7 19 7 8 7 8 9 10 9 10 2 5 2 5 2 4 2 4 14 15 16 14 15 16 11 17 11 17 12 18 12 18 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -3.962 173.8754 8.3505 145.7163 -1.7032 179.1259 -178.8644 1.9647 128.4055 -51.2789 -54.4349 125.8807 176.9955 -8.931 47.991 -137.9355 -179.8117 6.4957 -0.5846 -174.2772 110.3211 -11.9326 -132.9315 -68.7408 169.0055 48.0066 178.9837 -1.4651 -1.3423 178.2089 -179.0599 0.729 1.2676 -178.9436 0.6687 -179.7142 -178.8883 0.7288 -0.5172 179.6303 179.6923 -0.1602 0.0356 179.7771 -179.5812 0.1603 -0.1146 -179.8558 179.7374 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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= 4656 NPrTT= 24171 LenC2= 4354 LenP2D= 15284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.60D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00971 0.01152 0.01234 0.01403 0.01705 0.01758 0.02012 0.02039 0.02063 0.02073 0.02091 0.02098 0.02109 0.02116 0.02132 0.04758 0.07300 0.07966 0.13916 0.15249 0.15995 0.15998 0.16000 0.16003 0.16004 0.16044 0.16174 0.21958 0.22007 0.22128 0.23136 0.23684 0.24737 0.25107 0.25384 0.26174 0.27363 0.30547 0.32170 0.32389 0.33144 0.34039 0.34098 0.34139 0.34331 0.34660 0.36484 0.39060 0.39573 0.41016 0.41734 0.41792 0.42790 0.44846 0.45597 0.45760 0.50366 0.58815 0.94767 RFO step: Lambda=-5.67144272D-07. 1 2 3 0.00159203 0.00000377 0.00000000 0.00004884 0.00004867 0.00004867 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 A37 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 2.82990 2.72167 2.35331 2.50019 2.69841 2.65130 1.93776 2.85286 2.80633 2.68289 2.68060 2.09400 2.07906 2.08849 2.66136 2.06898 2.66112 2.06761 2.67762 2.06697 2.67810 2.06665 2.06792 1.77566 1.94410 1.96942 2.36879 1.98872 1.98821 2.30437 1.91863 2.21735 2.14608 2.06960 2.07558 2.13795 2.24348 2.24202 1.79726 1.91393 1.97512 1.89462 1.90292 1.84407 1.92862 2.06320 2.11191 2.10781 2.06287 2.10778 2.11250 2.09833 2.08693 2.09778 2.09921 2.08693 2.09703 2.10457 2.08914 2.08945 -0.01316 -3.11705 0.02576 -3.05787 -0.00261 3.08883 3.08920 -0.10255 2.19986 -0.93109 -0.89143 2.26080 -3.13959 -0.02732 -0.06934 3.04293 3.13004 0.01773 0.03616 -3.07615 1.89284 -0.23594 -2.38367 -1.30496 2.84945 0.70172 3.12790 -0.03804 -0.02474 3.09251 -3.13731 -0.00405 0.01536 -3.13456 0.01763 3.14053 -3.09967 0.02323 0.00111 3.13746 -3.13213 0.00421 -0.00205 3.13216 -3.12483 0.00938 -0.00762 3.14135 3.13925 0.00504 -0.00009 0.00019 0.00039 0.00008 -0.00007 -0.00011 -0.00002 -0.00009 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00001 -0.00008 0.00000 -0.00005 0.00001 -0.00005 0.00001 0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00004 -0.00003 0.00007 -0.00003 -0.00010 0.00012 0.00000 0.00004 -0.00004 -0.00015 0.00008 0.00007 0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00004 -0.00004 -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 0.00017 0.00018 0.00051 0.00012 -0.00010 -0.00026 -0.00006 -0.00073 0.00015 -0.00003 0.00006 0.00005 0.00003 -0.00004 -0.00005 -0.00001 -0.00006 0.00000 -0.00005 0.00001 -0.00004 0.00001 0.00002 -0.00034 0.00020 0.00014 -0.00036 0.00008 0.00055 -0.00036 -0.00013 -0.00028 0.00040 -0.00005 0.00003 0.00002 -0.00073 0.00043 0.00035 0.00000 -0.00034 -0.00026 0.00003 0.00029 0.00034 -0.00005 0.00000 0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00008 -0.00004 0.00005 -0.00001 -0.00004 0.00071 0.00137 -0.00244 0.00470 0.00111 0.00064 0.00025 -0.00021 -0.00094 -0.00105 -0.00007 -0.00018 0.00137 0.00305 -0.00712 -0.00544 -0.00086 -0.00250 -0.00039 -0.00204 -0.00197 -0.00176 -0.00178 -0.00251 -0.00230 -0.00231 -0.00038 -0.00005 -0.00027 0.00007 0.00034 0.00010 0.00022 -0.00001 0.00021 0.00021 -0.00012 -0.00012 -0.00012 -0.00012 0.00012 0.00011 -0.00012 -0.00004 -0.00012 -0.00004 0.00007 -0.00001 0.00007 -0.00001 -0.00018 0.00033 0.00017 0.00013 -0.00011 -0.00013 0.00002 -0.00003 0.00002 0.00004 -0.00003 -0.00006 0.00002 0.00003 -0.00006 -0.00002 -0.00008 0.00001 -0.00007 0.00001 -0.00003 0.00001 0.00001 0.00012 -0.00011 -0.00008 0.00019 -0.00017 -0.00035 0.00041 0.00006 -0.00035 0.00027 0.00009 0.00006 -0.00015 -0.00014 0.00005 0.00008 0.00026 -0.00003 0.00020 -0.00019 -0.00003 -0.00021 0.00009 -0.00001 -0.00008 0.00007 -0.00007 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00005 0.00001 0.00004 -0.00045 -0.00058 0.00056 0.00214 0.00020 -0.00037 0.00036 -0.00021 0.00072 0.00092 0.00057 0.00076 -0.00032 -0.00045 -0.00231 -0.00244 0.00000 0.00015 0.00057 0.00071 -0.00173 -0.00165 -0.00151 -0.00238 -0.00230 -0.00215 0.00055 0.00006 0.00034 -0.00014 -0.00055 -0.00012 -0.00034 0.00009 -0.00025 -0.00023 0.00023 0.00025 0.00025 0.00029 -0.00018 -0.00015 0.00017 0.00007 0.00015 0.00005 -0.00017 -0.00007 -0.00021 -0.00011 -0.00003 0.00055 0.00068 0.00021 -0.00021 -0.00035 -0.00004 -0.00077 0.00018 0.00002 0.00003 -0.00001 0.00005 -0.00001 -0.00011 -0.00003 -0.00015 0.00001 -0.00011 0.00002 -0.00007 0.00001 0.00002 -0.00014 0.00006 0.00007 -0.00016 -0.00024 -0.00010 -0.00026 -0.00010 -0.00062 0.00067 0.00004 0.00009 -0.00013 -0.00090 0.00045 0.00049 0.00026 -0.00038 -0.00006 -0.00017 0.00026 0.00013 0.00004 -0.00001 -0.00003 0.00007 -0.00011 0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00008 -0.00008 -0.00001 0.00001 0.00000 0.00023 0.00078 -0.00187 0.00670 0.00133 0.00029 0.00061 -0.00043 -0.00022 -0.00014 0.00050 0.00059 0.00107 0.00258 -0.00946 -0.00795 -0.00087 -0.00234 0.00016 -0.00131 -0.00370 -0.00341 -0.00328 -0.00488 -0.00460 -0.00447 0.00016 0.00001 0.00007 -0.00008 -0.00021 -0.00001 -0.00012 0.00008 -0.00004 -0.00002 0.00011 0.00013 0.00013 0.00016 -0.00007 -0.00004 0.00005 0.00004 0.00003 0.00001 -0.00010 -0.00008 -0.00013 -0.00012 2.82987 2.72223 2.35399 2.50040 2.69821 2.65096 1.93772 2.85209 2.80650 2.68290 2.68063 2.09399 2.07911 2.08849 2.66125 2.06895 2.66097 2.06762 2.67751 2.06699 2.67803 2.06666 2.06794 1.77552 1.94417 1.96950 2.36862 1.98848 1.98812 2.30410 1.91853 2.21673 2.14676 2.06964 2.07567 2.13782 2.24258 2.24247 1.79776 1.91419 1.97474 1.89457 1.90275 1.84433 1.92875 2.06324 2.11190 2.10778 2.06294 2.10768 2.11254 2.09836 2.08694 2.09773 2.09921 2.08701 2.09695 2.10457 2.08915 2.08945 -0.01293 -3.11627 0.02390 -3.05118 -0.00128 3.08912 3.08981 -0.10297 2.19964 -0.93122 -0.89093 2.26139 -3.13852 -0.02474 -0.07880 3.03497 3.12917 0.01539 0.03632 -3.07746 1.88914 -0.23935 -2.38695 -1.30985 2.84485 0.69725 3.12806 -0.03803 -0.02466 3.09243 -3.13752 -0.00406 0.01524 -3.13448 0.01760 3.14051 -3.09956 0.02336 0.00124 3.13762 -3.13220 0.00418 -0.00199 3.13220 -3.12480 0.00940 -0.00772 3.14127 3.13911 0.00492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000055 0.009404 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.245780e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 4 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 3 4 7 5 6 7 19 7 8 9 10 14 15 16 11 17 12 18 13 20 13 21 22 1.4975 1.4402 1.2453 1.323 1.4279 1.403 1.0254 1.5097 1.485 1.4197 1.4185 1.1081 1.1002 1.1052 1.4083 1.0949 1.4082 1.0941 1.4169 1.0938 1.4172 1.0936 1.0943 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 1 1 5 1 1 7 3 3 7 3 3 9 2 2 4 5 5 5 14 14 15 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 6 7 19 19 7 8 8 9 10 10 4 5 5 14 15 16 15 16 16 11 17 17 12 18 18 13 20 20 13 21 21 12 22 22 101.7379 111.3889 112.8396 135.7214 113.9451 113.9162 132.0304 109.9293 127.0447 122.9616 118.5795 118.922 122.4956 128.542 128.4584 102.9757 109.66 113.166 108.5538 109.029 105.6572 110.5018 118.2129 121.0037 120.7685 118.1937 120.767 121.0375 120.2255 119.5722 120.1937 120.276 119.5725 120.1509 120.5831 119.6987 119.7169 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 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 4 4 3 3 1 1 6 6 1 1 5 5 1 1 19 19 3 3 8 8 3 3 3 7 7 7 3 3 10 10 3 3 9 9 6 6 17 17 6 6 18 18 9 9 20 20 10 10 21 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 6 7 19 7 8 7 8 9 10 9 10 2 5 2 5 2 4 2 4 14 15 16 14 15 16 11 17 11 17 12 18 12 18 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -0.7541 -178.5936 1.4761 -175.2033 -0.1493 176.9769 176.9982 -5.8755 126.0429 -53.3474 -51.0751 129.5346 -179.8851 -1.5653 -3.973 174.3469 179.3378 1.0161 2.0715 -176.2503 108.4515 -13.5181 -136.5741 -74.7688 163.2616 40.2055 179.2155 -2.1797 -1.4173 177.1876 -179.7549 -0.2318 0.8799 -179.597 1.0104 179.9392 -177.598 1.3309 0.0637 179.7632 -179.458 0.2415 -0.1173 179.4598 -179.0394 0.5377 -0.4366 179.9863 179.8657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:8,13,11,12,9,10,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OO1NNC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s3;s3;s2s4s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.492438 0.000000 1.419847 3.476394 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|21 H 1S|2S|22 H 1S|2S 1.13279 0.85866 0.99736 0.94054 0.94796 1.02130 1.32280 0.18465 0.26287 0.40844 1.13251 0.85909 0.98811 0.82606 1.10764 1.24610 1.03963 0.16987 0.36887 0.32802 1.15942 0.83065 0.86126 0.72831 1.04015 0.89232 1.06929 0.11374 0.10061 0.34016 1.15957 0.83060 0.87464 0.76515 0.75326 1.06699 1.14979 0.05394 0.18620 0.39237 1.17444 0.81407 0.78441 0.32573 0.86122 0.92253 0.75638 0.00989 -0.02877 0.11917 1.17431 0.81409 0.76432 0.30731 0.73516 0.95876 0.91127 -0.10736 -0.07779 0.07171 1.17444 0.81408 0.79641 0.24749 0.90891 0.82046 0.81018 0.10136 0.05771 0.15536 1.17410 0.81440 0.72459 0.72464 0.98043 0.84889 0.94150 0.20990 0.09591 0.20085 1.17436 0.81405 0.75769 0.54057 0.94265 0.87549 0.80861 0.08106 0.15913 0.19217 1.17437 0.81405 0.75865 0.55033 0.93787 0.88381 0.80080 0.08749 0.15166 0.18299 1.17440 0.81412 0.76043 0.53262 0.91633 0.89611 0.80312 -0.01367 0.12615 0.17256 1.17440 0.81412 0.76129 0.52789 0.91901 0.89328 0.80198 -0.00628 0.11123 0.17614 1.17444 0.81409 0.76490 0.54641 0.97016 0.85855 0.76910 0.14219 0.02893 0.13164 0.48934 0.21300 0.49907 0.21916 0.48898 0.20268 0.51120 0.21658 0.50742 0.21023 0.47175 0.14080 0.50889 0.22056 0.50852 0.21816 0.50889 0.21717 -1.3306 -0.8789 -0.7986 1.7834 -49.1848 -55.9090 -68.0529 3.2776 -4.9600 -0.3396 8.5307 1.8066 -10.3373 3.2776 -4.9600 -0.3396 -112.2576 -2.4784 -0.1406 14.2015 20.1629 -13.6592 13.6450 2.6538 -2.6347 -28.2544 -2333.6371 -509.2577 -190.1503 87.0191 -70.7181 2.0591 -1.5711 -11.8019 -2.6098 -423.8508 -424.5876 -100.7048 2.9099 -20.6697 7.4696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,13,11,12,9,10,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OO1NNC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s3;s3;s2s4s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.589213 0.000000 1.497521 3.522040 0.000000 1.440248 2.386746 2.279127 0.000000 2.331984 2.483635 1.323044 2.280068 0.000000 2.437541 4.922433 1.427939 3.595628 2.548461 0.000000 2.383902 1.245316 2.321892 1.403010 1.509668 3.743451 0.000000 3.780076 3.104260 2.514581 3.708428 1.485044 3.247415 2.631351 0.000000 3.565275 5.604476 2.448313 4.597924 3.207718 1.419724 4.531605 3.467960 0.000000 2.943579 5.860277 2.451606 4.250876 3.636713 1.418512 4.659808 4.372113 2.488305 0.000000 4.718807 6.996255 3.726893 5.888350 4.564945 2.426823 5.909459 4.694147 1.408329 2.848092 0.000000 4.270208 7.201272 3.728566 5.622265 4.874062 2.425430 6.007284 5.393407 2.846944 1.408202 2.461602 0.000000 5.000710 7.689305 4.220931 6.314912 5.247425 2.793006 6.531396 5.524688 2.449529 2.450260 1.416935 1.417189 0.000000 4.343886 3.297887 3.154376 4.174790 2.130844 3.843606 3.029370 1.108095 3.727182 5.124682 4.951721 6.065709 5.992580 0.000000 4.171618 4.154609 2.726149 4.424298 2.168239 2.961525 3.547500 1.100190 3.012731 3.971208 4.028007 4.785218 4.806001 1.798129 0.000000 4.360792 2.886744 3.279745 4.017269 2.114536 4.141719 2.782167 1.105184 4.517592 5.104063 5.703575 6.178317 6.432041 1.763611 1.812060 0.000000 3.839191 5.271844 2.685689 4.610671 3.068374 2.194459 4.334241 3.142876 1.094859 3.477655 2.181676 3.941267 3.446307 3.080304 2.867959 4.246092 0.000000 2.771779 5.732106 2.686705 3.986368 3.806952 2.190249 4.561319 4.707919 3.475908 1.094132 3.942131 2.183801 3.448266 5.575172 4.448743 5.263908 4.376688 0.000000 2.079238 2.873973 3.230444 1.025419 3.297303 4.455719 2.224045 4.700722 5.499098 4.941570 6.741197 6.296488 7.079616 5.137751 5.437481 4.919371 5.540695 4.532188 0.000000 5.640956 7.680048 4.611991 6.738440 5.306075 3.422162 6.662607 5.251903 2.168000 3.941809 1.093792 3.451751 2.182425 5.318184 4.562870 6.282733 2.508353 5.035874 7.606883 0.000000 4.972204 8.007715 4.614735 6.326170 5.770609 3.420604 6.815730 6.325329 3.940533 2.167749 3.451306 1.093622 2.182056 7.067431 5.706248 7.027209 5.034807 2.512105 6.903549 4.353631 0.000000 6.060485 8.777920 5.315225 7.395250 6.327240 3.887300 7.624736 6.527254 3.437454 3.438112 2.177517 2.177943 1.094294 6.960566 5.741715 7.424005 4.347307 4.349936 8.138289 2.509206 2.508959 0.000000 2.0005874 0.4726308 0.4120214 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= 146 146 146 146 146 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 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= 4656 NPrTT= 24171 LenC2= 4353 LenP2D= 15268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.03D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.830933859010 -604.783732308448 2.047201550562 -605.968680221536 -1.184947913089 -607.056237009505 -1.087556787968 -607.126914283319 -0.070677273814 -607.156943747091 -0.030029463772 -607.177675477532 -0.020731730442 -607.181437229914 -0.003761752381 -607.181766544716 -0.000329314803 -607.181786443247 -0.000019898531 -607.181790077898 -0.000003634651 -607.181814619425 -0.000024541527 -607.181814098665 0.000000520759 -607.181814783603 -0.000000684938 -607.181814754075 0.000000029529 -607.181814815496 -0.000000061421 -607.181814817486 -0.000000001990 -607.181814817545 -0.000000000060 -607.181814817562 -0.000000000016 -607.181814817557 0.000000000005 -607.181814818 20 6.049180083133e+02 -2.913995217240e+03 9.452560569955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.23485496e-01 -3.45777265e-01 -3.14178354e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016833143 0.030138271 -0.010044260 0.077605231 -0.031386270 0.008947331 -0.008643503 -0.014718659 0.005859539 0.008942175 -0.008765478 -0.005119755 0.018231205 0.005933856 -0.003694736 0.007254785 -0.002647848 -0.001127427 -0.082128573 0.027663034 -0.004344853 -0.003535074 -0.022082737 0.013945385 0.008894440 -0.005960157 -0.002029681 0.008126553 0.009201896 0.004793555 -0.008971661 -0.010921372 -0.006019949 -0.006860520 0.011458007 0.006554963 -0.014995274 -0.002613181 -0.000357754 0.000407320 0.004297543 -0.000363696 0.000369945 0.003595976 -0.002824984 -0.000183682 0.004570801 -0.005731013 0.001830372 -0.000806629 -0.001369895 0.000802129 -0.000593287 0.000090169 0.005254637 0.003512719 0.003339043 0.001194898 0.001087044 0.000149000 0.001425574 -0.001046801 -0.000648138 0.001812167 0.000083270 -0.000002843 0.082128573 0.016831426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -607.194394603880 -607.194443048006 -0.000048444126 -607.194440039266 0.000003008740 -607.194443994609 -0.000003955343 -607.194443940049 0.000000054560 -607.194444139293 -0.000000199244 -607.194444157743 -0.000000018450 -607.194444157939 -0.000000000196 -607.194444157976 -0.000000000037 -607.194444157988 -0.000000000013 -607.194444158 10 6.044461597955e+02 -2.902932866757e+03 9.401343555556e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 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 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 -19.078363 -18.926661 -14.337284 -14.273280 -10.202917 -10.188108 -10.138863 -10.088064 -10.084946 -10.083623 -10.071291 -10.070655 -10.069589 -1.272093 -1.136987 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0.85902 0.98937 0.85473 1.07249 1.21382 1.06511 0.20669 0.38675 0.35767 1.15947 0.83063 0.86021 0.74796 1.03277 0.88964 1.05752 0.07190 0.12752 0.34850 1.15935 0.83090 0.85392 0.71962 0.78100 1.03817 1.20254 0.08031 0.21477 0.41246 1.17449 0.81403 0.78912 0.34634 0.86571 0.90853 0.75273 0.00451 -0.03222 0.12149 1.17432 0.81412 0.76391 0.32525 0.74466 0.95030 0.90568 -0.08967 -0.07413 0.06990 1.17444 0.81416 0.79326 0.18952 0.90118 0.82292 0.80748 0.09646 0.06609 0.14742 1.17413 0.81436 0.72958 0.71914 0.98536 0.83862 0.93636 0.20280 0.09630 0.18816 1.17440 0.81406 0.75900 0.55057 0.93786 0.87016 0.80086 0.07523 0.15311 0.18958 1.17440 0.81406 0.75957 0.55947 0.93345 0.87958 0.79506 0.08574 0.15255 0.18380 1.17442 0.81413 0.76114 0.54220 0.90955 0.89382 0.79833 -0.01116 0.12599 0.17476 1.17443 0.81414 0.76194 0.53614 0.91493 0.88962 0.79564 -0.00149 0.11029 0.17772 1.17448 0.81411 0.76628 0.55593 0.96911 0.85219 0.75954 0.13970 0.03179 0.13414 0.49192 0.21205 0.50148 0.22299 0.49310 0.19970 0.50937 0.22031 0.50755 0.21236 0.46382 0.12681 0.50911 0.21850 0.50926 0.21640 0.50946 0.21567 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 O O N N C C C C C C C C C H H H H H H H H H -0.059593 -0.138273 -0.126122 -0.293032 0.255266 0.415663 0.187071 -0.684818 -0.324819 -0.337661 -0.183186 -0.173363 -0.197268 0.296025 0.275530 0.307201 0.270325 0.280085 0.409365 0.272392 0.274345 0.274865 1.00000 -7.68596259e-01 4.51475214e-03 2.23340539e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9536 0.0115 0.0568 1.9544 -49.2721 -53.5345 -69.9358 6.8539 -2.2708 1.2872 8.3087 4.0463 -12.3550 6.8539 -2.2708 1.2872 -121.3722 10.3245 8.0754 21.2269 33.5970 -4.3095 8.5015 1.1319 0.3897 -25.3130 -2359.9544 -493.0870 -203.4795 140.7577 -30.1368 38.2247 7.2767 11.9373 7.4210 -401.8710 -444.6006 -107.0730 12.4761 -10.6328 3.5926 0 -607.1944442 8.113E-9 1.245E-4 6.1773327,3.0083369,-9.1856696,5.0956949,-1.6882702,0.9569667 C01 [X(C9H9N2O2)] -0.8850721 0.056538 0.0929063 @ -0.000248931 -0.000043835 0.000009228 0.000390905 -0.000078016 -0.000049479 -0.000083231 0.000074172 -0.000034657 0.000387913 -0.000136998 -0.000033366 0.000238639 -0.000059680 -0.000058331 0.000118130 0.000043372 0.000004238 -0.000642607 0.000207315 0.000173511 -0.000021880 0.000019818 -0.000073314 -0.000067365 -0.000004892 0.000016810 -0.000117911 -0.000033024 -0.000011315 0.000055188 0.000052744 0.000022777 0.000069399 -0.000028537 -0.000024603 0.000045606 -0.000002322 -0.000006254 -0.000039261 -0.000023492 0.000009063 -0.000011026 0.000010052 0.000030251 0.000014566 -0.000007042 0.000012187 -0.000009932 0.000004670 0.000003398 0.000005872 -0.000000183 -0.000000253 -0.000055968 0.000016477 0.000010204 -0.000006281 -0.000007428 -0.000000875 -0.000013331 0.000000847 -0.000002206 -0.000008495 -0.000004018 0.000002986 168.10849999999994 AuxInfo=1/0/N:8,13,11,12,9,10,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OO1NNC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s3;s3;s2s4s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000198873 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 1 1 AuxInfo=1/0/N:8,13,11,12,9,10,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OO1NNC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s3;s3;s2s4s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9036.inp" -scrdir="/scratch/" chk=000198873-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 000198873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000649 0.000125 0.098331 0.025616 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.088156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 751.1578923599 148 348 148 46 46 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 0 168.10849999999994 AuxInfo=1/0/N:8,13,11,12,9,10,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OO1NNC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s3;s3;s2s4s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.589213 0.000000 1.497521 3.522040 0.000000 1.440248 2.386746 2.279127 0.000000 2.331984 2.483636 1.323044 2.280068 0.000000 2.437541 4.922432 1.427938 3.595628 2.548460 0.000000 2.383902 1.245316 2.321892 1.403010 1.509669 3.743450 0.000000 3.780077 3.104260 2.514581 3.708428 1.485044 3.247415 2.631352 0.000000 3.565275 5.604476 2.448312 4.597924 3.207718 1.419724 4.531605 3.467959 0.000000 2.943579 5.860276 2.451606 4.250876 3.636713 1.418513 4.659808 4.372113 2.488306 0.000000 4.718807 6.996255 3.726893 5.888349 4.564945 2.426823 5.909459 4.694147 1.408329 2.848093 0.000000 4.270207 7.201272 3.728565 5.622265 4.874061 2.425430 6.007283 5.393407 2.846944 1.408202 2.461602 0.000000 5.000710 7.689305 4.220931 6.314912 5.247425 2.793007 6.531396 5.524688 2.449529 2.450261 1.416934 1.417190 0.000000 4.343887 3.297887 3.154376 4.174791 2.130844 3.843606 3.029371 1.108095 3.727182 5.124682 4.951720 6.065709 5.992580 0.000000 4.171619 4.154609 2.726150 4.424298 2.168239 2.961525 3.547501 1.100190 3.012732 3.971208 4.028007 4.785219 4.806001 1.798129 0.000000 4.360793 2.886744 3.279745 4.017269 2.114536 4.141719 2.782167 1.105183 4.517592 5.104063 5.703575 6.178317 6.432041 1.763611 1.812060 0.000000 3.839191 5.271844 2.685689 4.610671 3.068374 2.194460 4.334241 3.142876 1.094859 3.477655 2.181676 3.941267 3.446308 3.080304 2.867959 4.246092 0.000000 2.771780 5.732106 2.686705 3.986368 3.806952 2.190248 4.561319 4.707919 3.475908 1.094131 3.942130 2.183800 3.448266 5.575171 4.448743 5.263908 4.376688 0.000000 2.079239 2.873973 3.230444 1.025419 3.297303 4.455718 2.224044 4.700722 5.499098 4.941570 6.741197 6.296488 7.079616 5.137751 5.437481 4.919371 5.540695 4.532188 0.000000 5.640956 7.680048 4.611990 6.738440 5.306074 3.422162 6.662607 5.251903 2.168000 3.941809 1.093792 3.451751 2.182425 5.318183 4.562871 6.282732 2.508352 5.035874 7.606883 0.000000 4.972204 8.007715 4.614735 6.326169 5.770608 3.420603 6.815730 6.325329 3.940533 2.167749 3.451306 1.093622 2.182056 7.067431 5.706249 7.027210 5.034807 2.512104 6.903549 4.353631 0.000000 6.060485 8.777921 5.315225 7.395250 6.327240 3.887301 7.624737 6.527255 3.437454 3.438112 2.177518 2.177944 1.094294 6.960567 5.741715 7.424006 4.347308 4.349936 8.138289 2.509206 2.508959 0.000000 C9H9N2O2(1+) 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 0 168.10849999999994 AuxInfo=1/0/N:8,13,11,12,9,10,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OO1NNC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s3;s3;s2s4s5;s5;s6;s6;s9;s10;s11s12;s8;s8;s8;s9;s10;s4;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0005871 0.4726308 0.4120214 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= 24171 LenC2= 4353 LenP2D= 15268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.03D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.822637176368 -604.156411836245 2.666225340124 -605.560075356235 -1.403663519990 -607.129286184994 -1.569210828759 -607.146304677183 -0.017018492189 -607.184859868834 -0.038555191652 -607.193922184957 -0.009062316122 -607.194430908435 -0.000508723478 -607.194459592916 -0.000028684481 -607.194464575716 -0.000004982801 -607.194443185482 0.000021390234 -607.194441769274 0.000001416209 -607.194443361647 -0.000001592373 -607.194443371162 -0.000000009515 -607.194443392750 -0.000000021588 -607.194443398419 -0.000000005669 -607.194443398533 -0.000000000114 -607.194443398559 -0.000000000026 -607.194443398563 -0.000000000005 -607.194443399 19 6.044461534199e+02 -2.902932812965e+03 9.401343237861e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 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= 6.80D-15 1.45D-09 XBig12= 5.86D+02 1.14D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.49D+02 2.24D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 1.28D+00 1.54D-01. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 6.49D-04 2.58D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 8.73D-08 3.10D-05. 7 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 7.22D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 8.82D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.055 -6.104 110.236 -0.603 -8.509 65.608 402.732 -44.939 269.363 -8.319 -14.842 118.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT815S Fri Nov 3 03:22:26 2017 -19.07836 -18.92666 -14.33729 -14.27328 -10.20292 -10.18811 -10.13886 -10.08806 -10.08495 -10.08362 -10.07129 -10.07065 -10.06959 -1.27209 -1.13699 -1.09289 -0.99373 -0.95616 -0.89391 -0.85559 -0.84938 -0.80773 -0.77853 -0.72389 -0.71359 -0.67828 -0.66286 -0.64005 -0.62111 -0.60668 -0.57763 -0.56941 -0.55603 -0.55122 -0.54540 -0.53894 -0.52966 -0.52886 -0.50259 -0.48551 -0.48015 -0.46637 -0.40475 -0.39735 -0.39653 -0.39501 -0.29781 -0.26078 -0.20648 -0.19402 -0.19216 -0.16848 -0.09841 -0.07528 -0.06938 -0.04937 -0.03070 -0.02596 -0.01312 -0.00976 -0.00113 0.00535 0.01145 0.01758 0.03817 0.04798 0.06317 0.07195 0.08075 0.09191 0.09426 0.12342 0.12790 0.13346 0.14228 0.15819 0.16096 0.17313 0.18172 0.18554 0.19621 0.20386 0.21737 0.22540 0.23591 0.24128 0.24999 0.25960 0.26705 0.27422 0.28182 0.30192 0.30842 0.31851 0.32858 0.33557 0.36125 0.40328 0.42062 0.43917 0.45383 0.45925 0.47678 0.49288 0.52695 0.55400 0.57462 0.58588 0.61514 0.63520 0.64943 0.66445 0.68386 0.71758 0.73599 0.76599 0.77241 0.77576 0.80156 0.80978 0.84070 0.87767 0.91763 0.95720 0.97365 1.01991 1.05855 1.08081 1.09630 1.16594 1.18514 1.28195 1.33719 1.46483 1.52361 22.10577 22.16622 22.34667 22.35615 22.38827 22.44078 22.45765 22.49948 22.59690 31.20072 31.26439 41.24729 41.36784 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 O O N N C C C C C C C C C H H H H H H H H H -0.059593 -0.138266 -0.126105 -0.293020 0.255200 0.415715 0.187089 -0.684817 -0.324838 -0.337649 -0.183178 -0.173360 -0.197283 0.296026 0.275518 0.307195 0.270319 0.280083 0.409368 0.272384 0.274342 0.274872 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.059593 -0.138266 -0.126105 0.116347 0.255200 0.415715 0.187089 0.193922 -0.054519 -0.057566 0.089206 0.100982 0.077588 1.00000 8.86231535e-01 -4.56328364e-02 8.75686895e-02 1.97054970e+02 -6.10425347e+00 1.10235546e+02 -6.03309548e-01 -8.50928991e+00 6.56083060e+01 -8.6815 -4.6320 0.0006 0.0007 0.0009 6.0734 37.3250 71.3221 91.9182 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 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 37.2917 71.3159 91.9163 107.2825 154.9146 233.2588 252.9674 282.7117 309.0962 329.9686 360.3191 395.4735 456.3362 514.4895 554.5110 593.2969 608.7449 656.4920 679.5850 691.5920 725.1812 760.4886 803.8450 836.6984 849.3382 938.9500 953.4562 985.4283 987.5052 1006.3961 1018.1115 1019.1307 1030.5050 1092.5489 1118.9380 1168.4868 1189.5404 1195.2145 1298.9617 1316.6343 1324.1696 1390.2243 1393.2806 1432.1785 1438.1934 1447.6266 1461.2271 1568.4356 1582.7142 1597.1256 1682.3153 2987.4453 3064.6968 3131.6659 3155.8577 3162.3203 3169.7834 3180.1487 3190.9390 3543.1138 3.5344 6.8265 4.3305 1.1347 5.1818 3.1151 3.9093 3.3769 7.2928 2.2211 2.2595 2.8195 4.1416 5.7911 5.4846 5.6937 6.4993 6.9323 2.2464 6.1417 10.3637 1.6882 3.8301 1.2875 4.1008 1.4299 4.3633 3.9559 1.5814 2.5442 1.3834 1.5759 1.7506 1.5650 4.9134 2.5723 1.0578 1.2700 2.5793 1.9685 1.3617 1.2144 8.7944 1.0758 1.2329 1.8752 2.0383 6.0682 6.0640 6.4937 10.2973 1.0402 1.0930 1.1013 1.0894 1.0894 1.0932 1.0975 1.1020 1.0848 0.0029 0.0205 0.0216 0.0077 0.0733 0.0999 0.1474 0.1590 0.4105 0.1425 0.1728 0.2598 0.5081 0.9032 0.9936 1.1808 1.4190 1.7603 0.6112 1.7308 3.2111 0.5752 1.4582 0.5311 1.7429 0.7427 2.3370 2.2633 0.9086 1.5183 0.8449 0.9644 1.0953 1.1006 3.6245 2.0693 0.8819 1.0689 2.5642 2.0105 1.4068 1.3829 10.0585 1.3001 1.5025 2.3153 2.5642 8.7951 8.9499 9.7594 17.1707 5.4697 6.0483 6.3638 6.3928 6.4185 6.4715 6.5395 6.6108 8.0237 0.2426 0.7778 0.6213 1.3900 1.9972 2.0294 38.1266 15.2683 2.7716 58.9999 70.6118 0.3169 21.6855 35.9754 1.4191 3.5195 1.1365 9.6435 32.5494 1.3112 10.2430 100.8305 24.8414 3.9286 1.2062 4.8465 9.0180 9.3040 0.9128 14.0835 0.8750 4.5908 6.8083 9.0739 9.8539 56.8102 0.1674 0.0462 75.9438 25.2446 5.0497 52.4402 10.6249 24.7661 11.7973 15.0304 2.2437 111.8804 13.0431 0.0449 332.6736 17.7036 1.8808 3.0688 0.0419 0.4488 0.7776 0.1263 1.1998 258.6756 8 8 7 7 6 6 6 6 6 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