Gaussian 09 GINC-KIMIK2123 CBGUSER 000035750 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1432999999999 0 1 AuxInfo=1/0/N:13,12,11,9,14,16,8,7,10,15,17,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1/rA:27OO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;s7;s3s4;s8;s9;s11s12;s10;s1s2s8;s5s14;s4s5s6;s3;s9;s11;s12;s13;s14;s16;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31096.inp" -scrdir="/scratch/" chk=000035750.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 16 15 27 15 7 10 18 10 17 16 17 17 25 26 8 9 11 15 12 19 14 13 20 13 21 22 16 23 24 1.3601 0.981 1.2335 1.4129 1.4067 1.0158 1.3538 1.3466 1.3492 1.3467 1.4119 1.0107 1.0106 1.3949 1.395 1.395 1.4575 1.3949 1.0867 1.3845 1.3948 1.0868 1.3948 1.086 1.0861 1.3798 1.0831 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 15 7 7 10 10 16 17 17 25 3 3 8 7 7 11 7 7 12 3 3 4 8 8 13 9 9 13 11 11 12 10 10 16 1 1 2 5 5 14 4 4 5 1 3 3 3 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 16 16 16 17 17 17 27 10 18 18 17 17 25 26 26 8 9 9 11 15 15 12 19 19 4 14 14 13 20 20 13 21 21 12 22 22 16 23 23 2 8 8 14 24 24 5 6 6 111.8609 132.5533 114.1154 112.8664 115.3195 114.9548 119.4446 119.4651 121.0902 120.8931 119.1118 119.9951 119.9962 121.3432 118.6606 120.0056 121.4841 118.5054 119.2105 117.7546 123.0349 120.0001 121.8326 118.162 119.9943 120.0152 119.9903 120.0086 120.0258 119.9655 115.9931 122.7479 121.259 122.3412 112.3559 125.3028 123.7542 115.2881 120.9577 126.9435 116.5288 116.5277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 27 27 10 10 18 18 7 7 18 18 17 17 10 10 17 17 16 16 25 25 26 26 3 3 9 9 3 3 8 8 7 7 15 15 7 7 11 11 7 7 19 19 3 3 4 4 8 8 20 20 9 9 21 21 10 10 23 23 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 7 7 7 7 10 10 10 10 10 10 17 17 16 16 17 17 17 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 2 8 8 9 8 9 4 14 4 14 3 14 5 6 14 24 4 6 4 5 4 5 11 15 11 15 12 19 12 19 13 20 13 20 1 2 1 2 13 21 13 21 16 23 16 23 12 22 12 22 11 22 11 22 5 24 5 24 0.0035 -179.9476 -150.029 29.9511 21.4263 -158.5936 30.019 -149.9514 -141.5175 38.5121 -179.984 -0.0152 -0.0025 179.9817 0.0099 179.9768 0.0052 -179.979 -0.04 179.9459 -179.9494 0.0365 179.9787 -0.0182 -0.0012 -179.9982 -179.9697 0.8452 0.0106 -179.1745 -0.004 -179.1533 179.993 0.8437 -150.0621 29.9885 29.941 -150.0084 -0.0147 -179.8601 179.1945 -0.6508 179.9975 0.047 0.0283 -179.9222 -0.0001 -179.8381 179.1801 -0.6579 0.0095 179.8476 179.8549 -0.3071 -0.0255 -179.9907 179.9258 -0.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6745 LenP2D= 22562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.32D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00823 0.01025 0.01530 0.01534 0.01569 0.01811 0.01931 0.02022 0.02054 0.02089 0.02115 0.02147 0.02157 0.02162 0.02188 0.02211 0.02253 0.02292 0.02324 0.02357 0.02381 0.02405 0.04046 0.06283 0.14799 0.15815 0.15943 0.16000 0.16000 0.16001 0.16003 0.16011 0.16014 0.16270 0.21620 0.22342 0.22658 0.22785 0.24119 0.24538 0.24665 0.24979 0.24989 0.25042 0.25308 0.33060 0.35172 0.35184 0.35285 0.35286 0.35450 0.35603 0.36794 0.38770 0.42200 0.43298 0.43607 0.44607 0.44971 0.45687 0.45857 0.45863 0.46193 0.46458 0.46677 0.47278 0.49754 0.50938 0.51403 0.52564 0.53220 0.55271 0.56345 0.79765 0.88397 RFO step: Lambda=-7.11157262D-07. 1 2 0.00124603 0.00000100 0.00000066 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.64114 1.87948 2.40760 2.64850 2.63715 1.96295 2.57968 2.59830 2.58376 2.59879 2.59889 1.91932 1.92051 2.73695 2.69553 2.69062 2.77783 2.65443 2.06047 2.70460 2.64975 2.06576 2.68230 2.07149 2.06795 2.65364 2.06542 2.06994 1.89080 2.29358 1.96983 2.01977 2.03509 2.00433 2.09064 2.06988 2.12267 2.06716 2.15010 2.06592 2.08850 2.11062 2.08406 2.10191 2.05351 2.12777 2.11461 2.05226 2.11631 2.11460 2.05998 2.10861 2.11878 2.07456 2.08984 2.07665 2.10118 2.10535 2.04048 2.12167 2.12104 2.08470 1.99464 2.20384 2.15740 2.01867 2.10711 2.21276 2.03647 2.03396 -0.00126 3.14084 -3.13861 0.00337 0.00062 -3.14059 0.00067 -3.14145 -3.13850 0.00256 3.14039 -0.00066 -0.00014 3.14130 -0.00026 -3.14156 0.00060 -3.14084 0.00086 -3.14086 3.14059 -0.00114 -3.14116 -0.00029 0.00007 3.14094 3.14130 -0.00031 0.00009 -3.14153 -0.00028 -3.14139 -3.14116 0.00091 3.13799 -0.00306 -0.00432 3.13782 -0.00004 3.14100 3.14158 -0.00058 -3.14012 0.00062 0.00095 -3.14149 0.00032 3.14122 3.14142 -0.00087 -0.00017 -3.14106 -3.14120 0.00109 -0.00046 3.14082 -3.14121 0.00008 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00011 -0.00005 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00025 0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00000 -0.00001 -0.00006 -0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00025 -0.00014 -0.00011 -0.00004 0.00031 -0.00027 0.00007 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00012 -0.00006 0.00018 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00005 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00006 0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00005 0.00001 0.00008 -0.00003 0.00004 -0.00008 0.00004 -0.00012 0.00004 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00005 0.00006 0.00003 -0.00001 0.00007 0.00002 -0.00003 0.00000 0.00001 0.00005 -0.00002 0.00001 -0.00005 0.00019 0.00000 -0.00020 0.00007 0.00005 0.00005 -0.00002 -0.00003 0.00009 -0.00013 0.00003 -0.00010 0.00020 -0.00010 0.00005 -0.00003 -0.00002 -0.00003 0.00012 -0.00008 0.00007 0.00003 -0.00011 -0.00006 0.00006 0.00000 0.00000 0.00005 -0.00006 0.00004 -0.00002 -0.00001 -0.00008 -0.00003 0.00011 -0.00006 -0.00003 0.00009 -0.00001 0.00005 -0.00004 -0.00047 -0.00066 -0.00016 -0.00032 0.00081 0.00065 0.00057 0.00050 -0.00042 -0.00049 0.00007 0.00015 -0.00030 -0.00027 0.00001 -0.00005 0.00022 0.00019 0.00037 0.00040 -0.00018 -0.00015 0.00027 0.00037 0.00042 0.00052 -0.00024 0.00008 -0.00040 -0.00008 -0.00011 0.00008 -0.00021 -0.00001 -0.00092 -0.00112 -0.00082 -0.00102 0.00006 0.00003 -0.00027 -0.00030 0.00012 0.00007 0.00004 -0.00001 -0.00023 -0.00036 -0.00043 -0.00056 0.00026 0.00039 0.00029 0.00042 -0.00013 -0.00006 -0.00008 -0.00001 -0.00013 0.00000 -0.00006 0.00005 -0.00014 0.00025 -0.00014 0.00020 -0.00007 0.00015 -0.00005 -0.00002 -0.00002 0.00032 0.00009 -0.00005 -0.00011 -0.00016 -0.00007 0.00005 -0.00015 -0.00003 -0.00014 0.00000 -0.00004 -0.00024 -0.00006 0.00001 -0.00011 0.00008 -0.00025 0.00017 -0.00011 -0.00019 -0.00009 0.00009 0.00000 0.00028 0.00012 -0.00041 0.00017 0.00042 -0.00059 0.00015 -0.00020 0.00005 0.00030 -0.00032 0.00002 0.00005 -0.00029 0.00024 0.00017 -0.00007 -0.00009 -0.00014 0.00009 0.00005 0.00004 -0.00007 0.00004 -0.00017 -0.00009 0.00026 0.00015 0.00000 -0.00015 0.00010 -0.00005 -0.00005 0.00146 0.00131 0.00099 0.00054 0.00028 -0.00017 -0.00219 -0.00227 -0.00146 -0.00154 -0.00006 0.00003 0.00046 0.00073 -0.00001 -0.00002 -0.00047 -0.00074 -0.00094 -0.00070 0.00079 0.00103 -0.00077 0.00008 -0.00035 0.00050 0.00054 0.00061 0.00010 0.00016 0.00045 0.00001 -0.00038 -0.00082 0.00235 0.00218 0.00319 0.00303 0.00006 0.00080 -0.00001 0.00074 -0.00036 -0.00001 -0.00044 -0.00009 -0.00029 0.00068 0.00016 0.00114 0.00003 -0.00095 -0.00071 -0.00169 0.00043 0.00045 0.00008 0.00010 -0.00010 -0.00003 0.00000 0.00006 -0.00006 0.00023 -0.00010 0.00012 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00035 0.00009 -0.00001 -0.00016 -0.00010 -0.00004 0.00003 -0.00009 -0.00002 -0.00017 0.00000 -0.00003 -0.00019 -0.00007 0.00001 -0.00017 0.00028 -0.00025 -0.00003 -0.00004 -0.00014 -0.00005 0.00008 -0.00003 0.00037 0.00000 -0.00037 0.00007 0.00061 -0.00068 0.00020 -0.00023 0.00003 0.00027 -0.00021 -0.00006 0.00012 -0.00025 0.00013 0.00011 -0.00001 -0.00009 -0.00013 0.00014 -0.00001 0.00008 -0.00010 0.00002 -0.00024 -0.00013 0.00037 0.00009 -0.00003 -0.00006 0.00008 0.00001 -0.00009 0.00098 0.00065 0.00083 0.00023 0.00109 0.00048 -0.00162 -0.00178 -0.00187 -0.00204 0.00002 0.00019 0.00016 0.00046 0.00000 -0.00008 -0.00025 -0.00055 -0.00057 -0.00030 0.00061 0.00088 -0.00050 0.00045 0.00008 0.00102 0.00030 0.00069 -0.00030 0.00008 0.00034 0.00009 -0.00059 -0.00084 0.00143 0.00106 0.00237 0.00201 0.00012 0.00083 -0.00028 0.00043 -0.00024 0.00006 -0.00040 -0.00010 -0.00052 0.00032 -0.00027 0.00057 0.00029 -0.00055 -0.00043 -0.00127 0.00030 0.00039 0.00001 0.00009 2.64104 1.87945 2.40760 2.64856 2.63709 1.96318 2.57958 2.59842 2.58373 2.59882 2.59888 1.91930 1.92049 2.73729 2.69562 2.69061 2.77767 2.65433 2.06043 2.70464 2.64966 2.06574 2.68214 2.07150 2.06792 2.65345 2.06534 2.06995 1.89064 2.29386 1.96958 2.01974 2.03505 2.00419 2.09059 2.06995 2.12264 2.06754 2.15009 2.06555 2.08858 2.11123 2.08338 2.10211 2.05328 2.12780 2.11488 2.05206 2.11625 2.11472 2.05973 2.10874 2.11889 2.07455 2.08974 2.07651 2.10133 2.10535 2.04055 2.12157 2.12106 2.08446 1.99451 2.20421 2.15749 2.01864 2.10705 2.21284 2.03647 2.03387 -0.00027 3.14148 -3.13777 0.00359 0.00170 -3.14012 -0.00095 3.13995 -3.14038 0.00053 3.14040 -0.00048 0.00001 -3.14143 -0.00026 3.14155 0.00035 -3.14139 0.00029 -3.14117 3.14120 -0.00026 3.14152 0.00016 0.00014 -3.14122 -3.14158 0.00037 -0.00022 -3.14144 0.00007 -3.14129 3.14143 0.00007 3.13942 -0.00200 -0.00194 3.13982 0.00008 -3.14135 3.14130 -0.00014 -3.14036 0.00068 0.00055 3.14159 -0.00020 3.14154 3.14115 -0.00029 0.00013 3.14157 3.14156 -0.00018 -0.00016 3.14121 -3.14120 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000059 0.004337 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.344761e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 16 15 27 15 7 10 18 10 17 16 17 17 25 26 8 9 11 15 12 19 14 13 20 13 21 22 16 23 24 1.3976 0.9946 1.274 1.4015 1.3955 1.0387 1.3651 1.375 1.3673 1.3752 1.3753 1.0157 1.0163 1.4483 1.4264 1.4238 1.47 1.4047 1.0904 1.4312 1.4022 1.0932 1.4194 1.0962 1.0943 1.4042 1.093 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A38 A39 A40 A41 A42 15 7 7 10 10 16 17 17 25 3 3 8 7 7 11 7 7 12 3 3 4 8 8 13 9 9 13 11 11 12 10 10 16 1 1 2 5 5 14 4 4 5 1 3 3 3 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 16 16 16 17 17 17 27 10 18 18 17 17 25 26 26 8 9 9 11 15 15 12 19 19 4 14 14 13 20 20 13 21 21 12 22 22 16 23 23 2 8 8 14 24 24 5 6 6 108.335 131.4126 112.8628 115.7245 116.6023 114.8397 119.7847 118.5953 121.6199 118.4397 123.1915 118.3688 119.6624 120.9296 119.4079 120.4306 117.6573 121.9122 121.1584 117.5861 121.2555 121.1576 118.0281 120.8142 121.3974 118.8638 119.7388 118.9832 120.389 120.6279 116.9107 121.5627 121.5266 119.4446 114.2844 126.271 123.6101 115.6614 120.7285 126.7816 116.6809 116.5375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 27 27 10 10 18 18 7 7 18 18 17 17 10 10 17 17 16 16 25 25 26 26 3 3 9 9 3 3 8 8 7 7 15 15 7 7 11 11 7 7 19 19 3 3 4 4 8 8 20 20 9 9 21 21 10 10 23 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 15 15 7 7 7 7 10 10 10 10 10 10 17 17 16 16 17 17 17 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 2 8 8 9 8 9 4 14 4 14 3 14 5 6 14 24 4 6 4 5 4 5 11 15 11 15 12 19 12 19 13 20 13 20 1 2 1 2 13 21 13 21 16 23 16 23 12 22 12 22 11 22 11 22 5 24 5 -0.0719 179.9567 -179.8289 0.1929 0.0354 -179.9428 0.0382 180.0081 -179.8231 0.1468 179.9308 -0.0379 -0.0083 -180.0167 -0.015 180.002 0.0345 -179.9571 0.0493 -179.9582 179.9423 -0.0653 180.0245 -0.0165 0.0038 -180.0372 -180.0168 -0.018 0.0049 -179.9962 -0.0158 -179.9882 180.0246 0.0522 179.7936 -0.1755 -0.2473 179.7836 -0.0022 -180.0341 179.999 -0.0329 -179.9156 0.0358 0.0543 180.0056 0.0185 179.9787 179.9902 -0.0497 -0.0096 180.0304 180.0227 0.0626 -0.0265 179.9558 -179.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:13,12,11,9,14,16,8,7,10,15,17,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1/rA:27OO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;s7;s3s4;s8;s9;s11s12;s10;s1s2s8;s5s14;s4s5s6;s3;s9;s11;s12;s13;s14;s16;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272977 0.000000 4.127630 2.779231 0.000000 6.225078 4.584555 2.381311 0.000000 8.160757 6.297540 4.145629 2.409759 0.000000 8.450375 6.728872 4.727403 2.346298 2.346398 0.000000 3.590381 2.956603 1.412854 3.080234 5.212766 5.297975 0.000000 2.341386 2.392432 2.442480 4.273989 6.442321 6.453841 1.394912 0.000000 4.713735 4.329437 2.420750 3.204366 5.333732 5.084478 1.395018 2.416091 0.000000 5.477295 3.835362 1.406747 1.353827 2.738974 3.566416 2.581342 3.760947 3.103208 0.000000 2.720696 3.564889 3.714666 5.274985 7.557026 7.281333 2.416083 1.394993 2.789734 4.959033 0.000000 4.913195 5.072281 3.700391 4.452609 6.637227 6.100525 2.416181 2.789924 1.394869 4.480706 2.416016 0.000000 4.090253 4.765430 4.202527 5.348242 7.640778 7.127326 2.789788 2.416061 2.415875 5.249446 1.394832 1.394823 0.000000 6.234685 4.523684 2.389518 2.406940 2.406855 4.096966 3.719391 4.825989 4.268236 1.384510 6.093408 5.661871 6.442917 0.000000 1.360094 1.233517 2.878634 4.888903 6.839942 7.107056 2.486981 1.457481 3.760596 4.182065 2.453683 4.247141 3.738539 5.023036 0.000000 7.556116 5.730646 3.628793 2.729281 1.349231 3.559176 4.883766 6.061169 5.224179 2.344157 7.284512 6.604362 7.516786 1.379771 6.304560 0.000000 7.510216 5.738768 3.580948 1.346596 1.346733 1.411885 4.401373 5.615403 4.408057 2.281553 6.614474 5.625699 6.618742 2.685081 6.164916 2.273182 0.000000 3.672774 2.168771 1.015806 3.172729 4.629798 5.479049 2.049580 2.588167 3.275991 2.030112 3.965782 4.445297 4.717746 2.562529 2.495878 3.895617 4.259797 0.000000 5.684623 5.051501 2.667785 2.794093 4.662401 4.435956 2.170366 3.410628 1.086710 2.861136 3.876120 2.138555 3.390353 3.908324 4.653433 4.659441 3.790882 3.629246 0.000000 2.454396 3.847268 4.611948 6.243250 8.525368 8.237202 3.412965 2.174070 3.876114 5.899882 1.086844 3.388131 2.134889 6.997948 2.690913 8.220979 7.586398 4.702950 4.962270 0.000000 5.967255 6.142258 4.572909 4.965030 7.018886 6.302137 3.400449 3.875958 2.154230 5.157481 3.400098 1.086037 2.153924 6.299248 5.333145 7.107043 5.992930 5.390207 2.456825 4.279782 0.000000 4.737211 5.688281 5.288566 6.343857 8.644620 7.989786 3.875841 3.400439 3.399859 6.316330 2.154325 2.153676 1.086056 7.516301 4.606727 8.568436 7.583957 5.787782 4.282827 2.451325 2.480148 0.000000 6.007081 4.433342 2.646657 3.394318 3.381846 5.179947 3.975867 4.920823 4.683690 2.170784 6.224961 6.039230 6.699041 1.083093 4.932257 2.151229 3.768073 2.461825 4.451552 7.059319 6.741723 7.772260 0.000000 8.313316 6.487247 4.530687 3.813186 2.060989 4.404641 5.828805 6.971205 6.197067 3.347288 8.224832 7.579773 8.489595 2.149527 7.116108 1.084802 3.242905 4.654143 5.612621 9.142533 8.069246 9.545263 2.499827 0.000000 8.260961 6.673779 4.818436 2.531096 3.263264 1.010712 5.137292 6.200743 4.815778 3.875041 6.877906 5.660995 6.641048 4.677394 6.948184 4.368761 2.101890 5.636489 4.263446 7.803096 5.812362 7.428695 5.747308 5.292430 0.000000 9.411974 7.626061 5.624073 3.263205 2.531454 1.010632 6.269822 7.444668 6.039228 4.377004 8.288290 7.052906 8.115084 4.677573 8.061861 3.869954 2.102037 6.330569 5.324790 9.247021 7.194578 8.965186 5.742164 4.527020 1.760071 0.000000 0.981025 2.388899 4.685233 6.772115 8.569605 8.980780 4.371900 3.209002 5.583786 5.965028 3.680686 5.867559 5.060806 6.595290 1.950877 7.900555 8.003533 4.065624 6.512892 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4.608347 3.692867 2.160415 3.447667 1.090353 2.799279 3.920984 2.186592 3.459558 4.218030 4.694513 4.895083 3.360172 3.721757 0.000000 2.331154 3.951990 4.610699 6.470879 8.714976 8.578010 3.462506 2.164487 3.923728 5.947835 1.093153 3.431720 2.175197 6.989631 2.677947 8.292253 7.845377 4.605279 5.013816 0.000000 6.084691 6.245061 4.642054 4.683407 7.095102 5.842583 3.442621 3.922915 2.159002 5.183244 3.424730 1.096188 2.181744 6.613338 5.392647 7.395185 5.798288 5.470646 2.510440 4.341720 0.000000 4.769529 5.848868 5.361656 6.386139 8.836269 8.026848 3.960953 3.453281 3.452450 6.396839 2.171652 2.189730 1.094310 7.720490 4.669447 8.801958 7.686169 5.818087 4.365418 2.515741 2.520703 0.000000 5.843912 3.579867 2.667112 3.428631 3.428315 5.191630 4.061290 4.828870 5.064867 2.209195 6.236069 6.400557 6.914884 1.092972 4.555621 2.184390 3.816358 2.326546 4.962570 6.931477 7.215416 8.007131 0.000000 8.325816 6.099039 4.587920 3.871235 2.089587 4.424349 5.923566 7.005868 6.501716 3.426324 8.336736 7.906308 8.740138 2.177988 6.990829 1.095365 3.293903 4.655310 5.986193 9.166947 8.481821 9.821901 2.535470 0.000000 8.809389 7.501752 4.837132 2.521183 3.268168 1.015660 5.064055 6.490963 4.298851 3.877682 7.125440 5.229999 6.605043 4.686432 7.514352 4.381414 2.076210 5.801128 3.210420 8.216628 5.085883 7.399448 5.764745 5.321073 0.000000 9.853969 8.227607 5.642362 3.262510 2.499080 1.016292 6.232500 7.679738 5.754177 4.389529 8.513777 6.842417 8.165667 4.671538 8.488906 3.854283 2.064494 6.457559 4.707278 9.586375 6.806564 9.030915 5.746932 4.528026 1.773908 0.000000 0.994579 2.342643 4.742238 7.135751 8.758965 9.474969 4.483315 3.252079 5.709249 6.056595 3.733764 5.963808 5.135877 6.467749 1.953742 7.869129 8.363632 4.030366 6.627418 3.297125 7.040733 5.759918 5.899551 8.429747 9.462451 10.384472 0.000000 0.8784069 0.2787392 0.2115956 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= 185 185 186 186 186 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7503 NPrTT= 39168 LenC2= 6711 LenP2D= 22415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.01D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -793.331125644599 -793.336399291597 -0.005273646998 -793.542520228347 -0.206120936750 -793.532458444105 0.010061784242 -793.629763070536 -0.097304626430 -793.638094820374 -0.008331749839 -793.639228013283 -0.001133192909 -793.639401638789 -0.000173625505 -793.639426886126 -0.000025247338 -793.639418113531 0.000008772595 -793.639417978769 0.000000134762 -793.639418358657 -0.000000379888 -793.639418395442 -0.000000036785 -793.639418409370 -0.000000013928 -793.639418410039 -0.000000000668 -793.639418410127 -0.000000000088 -793.639418410141 -0.000000000014 -793.639418410 17 7.909289118580e+02 -4.103218198795e+03 1.393599442518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 4160749568 MDV= 3995990420 LenX= 3995990420 LenY= 3995953879 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.30374538e-01 2.32926275e-01 -3.54028645e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.029690419 0.001560518 -0.006893318 0.026368890 -0.033550890 0.011137712 -0.006137176 -0.006595510 -0.004499844 -0.017199672 0.005281361 -0.000530382 0.020968072 -0.003653812 -0.003738175 -0.011045338 -0.018160443 -0.016949986 0.043247588 -0.005325989 0.005560439 -0.016487347 -0.008287550 0.000850248 0.005013660 0.019145949 -0.004886433 -0.038022520 0.021731981 0.008000932 -0.013441288 0.013633865 -0.001907762 0.006359107 0.005507964 -0.002983673 -0.013890892 0.005732616 0.004309311 0.002844061 -0.021067798 -0.012363990 0.000494639 0.017568746 -0.002491048 0.021346309 -0.007641310 -0.003308670 0.018230855 0.038304544 0.032921051 -0.001006413 -0.007395743 0.001315404 0.005378761 -0.002745361 0.000210859 -0.002229318 -0.006494609 0.000247607 0.001597998 0.005885911 -0.001932858 -0.004789876 0.003682887 0.001070291 -0.003016024 -0.002807796 -0.004353825 0.004569129 -0.004258571 -0.004682950 -0.004301191 0.001836395 0.002134514 0.004959478 -0.001328334 -0.000838834 -0.000121074 -0.010559021 0.004603379 0.043247588 0.013472363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -793.672909970979 -793.673024413396 -0.000114442417 -793.673017920380 0.000006493016 -793.673025985213 -0.000008064833 -793.673014983339 0.000011001875 -793.673014653356 0.000000329983 -793.673015243782 -0.000000590426 -793.673015272599 -0.000000028817 -793.673015301801 -0.000000029202 -793.673015302401 -0.000000000600 -793.673015302519 -0.000000000119 -793.673015302521 -0.000000000002 -793.673015303 12 7.900109196370e+02 -4.077023697128e+03 1.380995870318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 4160749568 MDV= 3995990420 LenX= 3995990420 LenY= 3995953879 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819133 -18.777110 -14.037871 -14.015507 -13.997089 -13.990742 -10.048767 -10.004251 -9.993329 -9.972811 -9.943625 -9.935197 -9.920292 -9.920089 -9.911427 -9.908454 -9.905158 -1.026566 -0.943923 -0.923444 -0.884804 -0.824747 -0.809278 -0.781926 -0.714241 -0.706546 -0.675000 -0.620110 -0.601559 -0.592289 -0.560008 -0.547982 -0.507775 -0.503779 -0.480947 -0.467480 -0.441911 -0.436141 -0.431620 -0.420517 -0.411822 -0.405416 -0.396953 -0.396339 -0.384325 -0.364264 -0.358334 -0.352550 -0.333363 -0.319794 -0.318566 -0.286146 -0.283852 -0.261937 -0.252499 -0.247842 -0.241025 -0.207983 -0.198638 -0.187490 -0.097549 -0.060039 -0.041038 -0.014940 -0.002541 0.032718 0.066588 0.085799 0.091400 0.101804 0.109853 0.110722 0.118784 0.130858 0.133740 0.147275 0.151893 0.164581 0.171828 0.179821 0.186939 0.202814 0.207820 0.226384 0.241863 0.244248 0.244711 0.260113 0.260218 0.265999 0.271210 0.288729 0.289688 0.305022 0.313969 0.316420 0.321907 0.330688 0.339868 0.346378 0.351526 0.353976 0.359933 0.370948 0.372356 0.384793 0.389600 0.395237 0.402721 0.406906 0.407801 0.411494 0.424422 0.428869 0.435564 0.446241 0.457334 0.468946 0.495837 0.499607 0.505903 0.539325 0.543965 0.568335 0.574414 0.578530 0.592865 0.607391 0.608868 0.613300 0.630377 0.642449 0.663110 0.668454 0.691360 0.701730 0.707538 0.753888 0.757640 0.774587 0.790558 0.808848 0.830679 0.845913 0.854774 0.883231 0.904595 0.910943 0.918902 0.944267 0.952505 0.975640 0.989163 1.015678 1.022483 1.047992 1.064749 1.109140 1.148976 1.169137 1.185345 1.185845 1.247764 1.272105 1.304502 1.364655 1.381229 1.407836 1.458773 1.487020 1.545020 1.619776 1.717097 22.260856 22.372413 22.449031 22.486824 22.530621 22.570448 22.586668 22.666428 22.682260 22.683731 22.769319 31.452513 31.517464 31.529396 31.566668 41.456767 41.536971 29.116122 29.117208 22.043750 22.045911 22.045180 22.046336 15.956803 15.958094 15.957266 15.956381 15.956003 15.953443 15.955622 15.954457 15.955529 15.954015 15.953573 2.491164 2.781026 1.849842 1.936083 1.904420 2.028864 1.650989 1.703565 1.687959 1.743394 1.772763 1.640128 1.705990 1.605659 1.679382 1.507701 1.480082 1.479170 1.534005 1.753993 1.980857 1.563574 1.393395 1.388848 1.495884 1.244785 1.503764 1.667076 1.499653 1.299518 1.947554 1.705107 1.176751 1.430317 1.967244 1.676656 1.427732 1.906205 2.477938 1.272236 1.623416 1.911993 1.583083 1.857893 1.664597 1.631252 1.834829 1.870219 1.593596 1.360052 2.107166 1.481708 1.554429 1.328431 1.955221 1.380826 1.347791 1.905302 1.575396 1.808982 1.817543 1.779642 1.636928 2.134689 1.579798 1.249770 1.142693 1.204731 1.529145 1.710429 1.676220 1.240036 1.561144 1.541252 1.293459 1.771730 1.672026 1.332454 1.514762 1.642205 1.377267 1.673781 1.985585 1.790319 1.370370 2.266056 1.449235 1.920023 2.324792 1.534779 2.094811 2.033294 2.530063 1.490949 2.567523 2.211434 2.166545 1.585175 1.991925 2.675715 2.623413 2.329170 1.838239 2.212736 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13235 0.85939 0.95238 0.89191 1.09021 1.08979 1.26956 0.32522 0.31103 0.51072 1.13249 0.85922 0.96604 0.87758 1.16962 1.15678 1.05943 0.35325 0.33754 0.41154 1.15907 0.83113 0.81726 0.77300 0.96226 1.03230 1.14166 0.10361 0.19557 0.45076 1.15961 0.83045 0.87291 0.73590 0.97273 1.06474 0.93198 0.04150 0.22142 0.32592 1.15974 0.83038 0.88714 0.72767 1.12561 0.91103 0.89787 0.29389 -0.06356 0.30291 1.15906 0.83136 0.82270 0.72269 0.99419 0.96729 1.19472 0.18091 0.18835 0.52708 1.17441 0.81393 0.76512 0.36023 0.86645 0.90883 0.78346 -0.08171 -0.06182 0.17831 1.17424 0.81396 0.74396 0.46889 0.91298 0.87519 0.85186 -0.09545 -0.03348 0.25636 1.17433 0.81404 0.75359 0.53834 0.97800 0.88597 0.76855 0.13751 0.02924 0.23424 1.17441 0.81418 0.77759 0.24971 0.85240 0.91236 0.78492 -0.03874 -0.00397 0.18032 1.17441 0.81400 0.75639 0.56370 0.94625 0.92238 0.73508 0.16077 0.00973 0.21713 1.17445 0.81408 0.75875 0.54421 0.91974 0.94110 0.73172 -0.04220 0.14213 0.23780 1.17437 0.81418 0.75124 0.53056 0.92426 0.91869 0.77624 0.06765 0.04675 0.24645 1.17426 0.81422 0.74376 0.51136 0.91084 0.91217 0.83308 0.02378 0.16138 0.27760 1.17463 0.81381 0.80377 0.23831 0.78096 0.92264 0.73692 0.06354 0.13545 0.17529 1.17447 0.81416 0.77332 0.46941 0.93674 0.89959 0.73417 0.14807 0.08605 0.21426 1.17444 0.81431 0.78607 0.23013 0.87769 0.86841 0.78242 0.23737 0.03900 0.18455 0.46845 0.15765 0.50401 0.17474 0.51214 0.21258 0.51558 0.25665 0.51513 0.25104 0.51086 0.24915 0.51637 0.24133 0.49011 0.18715 0.48811 0.17873 0.47111 0.14111 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N N C C C C C C C C C C C H H H H H H H H H H -0.432570 -0.323505 -0.466621 -0.157153 -0.072693 -0.588342 0.292781 0.031489 -0.313814 0.296816 -0.299826 -0.221772 -0.250384 -0.362438 0.154673 -0.250244 0.005611 0.373898 0.321249 0.275280 0.227766 0.233827 0.239987 0.242302 0.322738 0.333155 0.387788 0.00000 -5.53464040e-01 5.11809749e-01 8.44571181e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4068 1.3009 0.2147 1.9281 -91.1512 -80.3428 -102.9462 8.3951 1.4776 3.6810 0.3289 11.1372 -11.4661 8.3951 1.4776 3.6810 -55.7128 19.4457 15.7415 6.8237 13.4713 7.8697 -2.4863 -6.6680 10.6381 1.2533 -4524.2381 -1323.6545 -148.8607 222.8290 37.7536 57.8669 -71.3142 -4.8081 -124.2144 -669.8500 -845.4636 -295.5890 29.0295 10.1400 -3.3733 0 -793.6730153 7.869E-9 5.434E-5 0.2445182,8.2802702,-8.5247885,6.2415169,1.0985916,2.7367396 C01 [X(C11H10N4O2)] -0.553464 0.5118097 0.0844571 @ 0.000018560 -0.000017576 -0.000061084 -0.000082893 -0.000093182 0.000004649 0.000133293 0.000182655 0.000079857 -0.000058029 -0.000044914 -0.000025370 0.000032076 0.000002822 -0.000001592 0.000033116 -0.000002237 0.000029194 0.000163475 -0.000064368 -0.000050912 -0.000082822 -0.000099771 -0.000068386 -0.000068643 0.000046079 0.000042175 -0.000004723 0.000066251 0.000023637 -0.000012611 -0.000003053 0.000041092 -0.000022640 -0.000060220 0.000049271 0.000011570 0.000034735 -0.000050748 0.000078034 -0.000031477 0.000026751 -0.000058269 0.000133265 0.000097668 -0.000079837 0.000008685 0.000012520 -0.000003319 -0.000015407 -0.000016360 -0.000040023 -0.000088916 -0.000103593 0.000002373 -0.000004853 -0.000008147 0.000011267 -0.000023459 -0.000006565 -0.000010187 0.000007811 -0.000032279 0.000019720 0.000002133 0.000028519 0.000006324 0.000037012 -0.000002167 0.000007854 -0.000001658 -0.000010675 0.000001057 -0.000002419 -0.000001414 -0.000011138 0.000014239 -0.000008536 0.000016416 0.000017822 0.000012493 220.1432999999999 AuxInfo=1/0/N:13,12,11,9,14,16,8,7,10,15,17,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1/rA:27OO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;s7;s3s4;s8;s9;s11s12;s10;s1s2s8;s5s14;s4s5s6;s3;s9;s11;s12;s13;s14;s16;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035750 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:13,12,11,9,14,16,8,7,10,15,17,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1/rA:27OO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;s7;s3s4;s8;s9;s11s12;s10;s1s2s8;s5s14;s4s5s6;s3;s9;s11;s12;s13;s14;s16;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32177.inp" -scrdir="/scratch/" chk=000035750-Freq.chk nprocshared=8 mem=31GB #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 000035750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000062 0.015010 0.004866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.679728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.3438871452 190 448 190 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:13,12,11,9,14,16,8,7,10,15,17,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1/rA:27OO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;s7;s3s4;s8;s9;s11s12;s10;s1s2s8;s5s14;s4s5s6;s3;s9;s11;s12;s13;s14;s16;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308081 0.000000 4.261642 2.664666 0.000000 6.591591 5.047098 2.404651 0.000000 8.417538 6.454544 4.207089 2.458892 0.000000 8.908842 7.373957 4.744908 2.340949 2.339363 0.000000 3.756526 2.975911 1.401525 3.031171 5.261326 5.247964 0.000000 2.409158 2.449472 2.448533 4.462235 6.596699 6.696288 1.448330 0.000000 4.875910 4.395715 2.487518 2.933699 5.385803 4.737898 1.426411 2.468911 0.000000 5.637163 3.841981 1.395519 1.365109 2.812214 3.574822 2.549362 3.803873 3.108984 0.000000 2.744105 3.699266 3.748836 5.438448 7.739879 7.502668 2.483141 1.423817 2.830769 5.021908 0.000000 5.019052 5.166086 3.758089 4.278187 6.736924 5.837294 2.457106 2.826737 1.404662 4.509233 2.430977 0.000000 4.145440 4.902828 4.267365 5.379815 7.813554 7.152079 2.866662 2.461563 2.462769 5.318261 1.402185 1.419414 0.000000 6.254665 4.128416 2.417779 2.437075 2.442721 4.098680 3.780601 4.827949 4.521777 1.431213 6.164009 5.913314 6.629974 0.000000 1.397631 1.274047 2.871466 5.228160 7.020428 7.558722 2.539095 1.469966 3.825471 4.240792 2.498689 4.296462 3.794192 4.886412 0.000000 7.654995 5.527988 3.681823 2.776377 1.367268 3.561022 4.956996 6.128802 5.442090 2.416510 7.410920 6.844897 7.729145 1.404243 6.280852 0.000000 7.881992 6.173201 3.630332 1.374963 1.375222 1.375272 4.399534 5.820419 4.246979 2.331318 6.812847 5.535013 6.708346 2.723409 6.498939 2.310934 0.000000 3.731478 1.772172 1.038749 3.308018 4.730289 5.616956 2.043166 2.514832 3.363532 2.069989 3.933657 4.500198 4.743757 2.531115 2.355536 3.926046 4.401301 0.000000 5.848949 5.061443 2.707714 2.175006 4.608347 3.692866 2.160416 3.447667 1.090353 2.799279 3.920984 2.186592 3.459558 4.218030 4.694514 4.895083 3.360172 3.721758 0.000000 2.331154 3.951990 4.610699 6.470879 8.714977 8.578010 3.462506 2.164488 3.923728 5.947835 1.093153 3.431720 2.175198 6.989632 2.677947 8.292253 7.845378 4.605279 5.013816 0.000000 6.084691 6.245061 4.642055 4.683407 7.095102 5.842583 3.442621 3.922915 2.159002 5.183244 3.424729 1.096188 2.181743 6.613339 5.392647 7.395185 5.798288 5.470646 2.510441 4.341720 0.000000 4.769529 5.848868 5.361656 6.386139 8.836269 8.026848 3.960953 3.453282 3.452450 6.396839 2.171652 2.189731 1.094311 7.720491 4.669447 8.801958 7.686169 5.818087 4.365418 2.515742 2.520702 0.000000 5.843913 3.579868 2.667112 3.428631 3.428314 5.191629 4.061290 4.828870 5.064866 2.209194 6.236069 6.400556 6.914884 1.092971 4.555621 2.184390 3.816358 2.326546 4.962570 6.931477 7.215416 8.007131 0.000000 8.325816 6.099039 4.587920 3.871235 2.089586 4.424349 5.923566 7.005868 6.501716 3.426324 8.336736 7.906307 8.740138 2.177988 6.990829 1.095365 3.293903 4.655310 5.986193 9.166948 8.481821 9.821901 2.535470 0.000000 8.809389 7.501752 4.837132 2.521183 3.268168 1.015660 5.064055 6.490962 4.298851 3.877682 7.125440 5.229998 6.605042 4.686432 7.514352 4.381415 2.076210 5.801129 3.210419 8.216628 5.085883 7.399448 5.764745 5.321073 0.000000 9.853969 8.227606 5.642363 3.262510 2.499080 1.016292 6.232500 7.679738 5.754177 4.389529 8.513776 6.842417 8.165667 4.671537 8.488906 3.854283 2.064494 6.457559 4.707278 9.586376 6.806565 9.030915 5.746931 4.528026 1.773909 0.000000 0.994578 2.342643 4.742237 7.135751 8.758965 9.474968 4.483315 3.252079 5.709248 6.056594 3.733764 5.963807 5.135876 6.467749 1.953741 7.869128 8.363632 4.030366 6.627418 3.297124 7.040733 5.759918 5.899551 8.429747 9.462450 10.384471 0.000000 C11H10N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:13,12,11,9,14,16,8,7,10,15,17,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1/rA:27OO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s7;s7;s3s4;s8;s9;s11s12;s10;s1s2s8;s5s14;s4s5s6;s3;s9;s11;s12;s13;s14;s16;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8784069 0.2787392 0.2115956 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= 7503 NPrTT= 39168 LenC2= 6711 LenP2D= 22415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.01D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -793.380813957842 -793.479315895366 -0.098501937524 -793.577017374611 -0.097701479246 -792.789479181289 0.787538193322 -793.587032862353 -0.797553681064 -793.669419767832 -0.082386905480 -793.672698906462 -0.003279138630 -793.672965102563 -0.000266196101 -793.673025224594 -0.000060122031 -793.673036587710 -0.000011363116 -793.673058371896 -0.000021784186 -793.673058238776 0.000000133120 -793.673058600537 -0.000000361760 -793.673058645172 -0.000000044636 -793.673058672874 -0.000000027702 -793.673058673879 -0.000000001005 -793.673058673931 -0.000000000052 -793.673058673963 -0.000000000033 -793.673058674 18 7.900105969269e+02 -4.077022913888e+03 1.380995371142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243301. IVT= 129876 IEndB= 129876 NGot= 4160749568 MDV= 3995990108 LenX= 3995990108 LenY= 3995953567 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121580. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 8.21D+02 1.96D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 1.69D+02 2.50D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 8.47D-01 1.11D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 8.37D-04 2.73D-03. 71 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 2.05D-07 3.53D-05. 18 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 1.35D-11 2.91D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 1.34D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.562 -7.923 195.498 -0.026 0.048 60.060 514.914 -15.088 429.752 -0.117 0.207 88.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1064.600S Thu May 4 10:42:54 2017 -18.81913 -18.77711 -14.03787 -14.01551 -13.99710 -13.99075 -10.04877 -10.00426 -9.99333 -9.97282 -9.94363 -9.93521 -9.92031 -9.92011 -9.91144 -9.90845 -9.90518 -1.02657 -0.94392 -0.92345 -0.88481 -0.82475 -0.80928 -0.78194 -0.71424 -0.70655 -0.67500 -0.62011 -0.60156 -0.59229 -0.56001 -0.54799 -0.50778 -0.50378 -0.48095 -0.46748 -0.44191 -0.43614 -0.43163 -0.42052 -0.41182 -0.40542 -0.39696 -0.39634 -0.38433 -0.36427 -0.35834 -0.35255 -0.33337 -0.31981 -0.31857 -0.28615 -0.28385 -0.26194 -0.25250 -0.24784 -0.24103 -0.20799 -0.19864 -0.18749 -0.09755 -0.06004 -0.04104 -0.01494 -0.00255 0.03271 0.06659 0.08580 0.09137 0.10179 0.10985 0.11072 0.11878 0.13084 0.13372 0.14727 0.15188 0.16455 0.17181 0.17982 0.18693 0.20280 0.20776 0.22632 0.24178 0.24424 0.24468 0.26010 0.26020 0.26591 0.27119 0.28859 0.28970 0.30500 0.31390 0.31643 0.32189 0.33067 0.33986 0.34637 0.35150 0.35396 0.35992 0.37091 0.37236 0.38474 0.38965 0.39523 0.40268 0.40692 0.40783 0.41148 0.42433 0.42888 0.43559 0.44620 0.45733 0.46896 0.49584 0.49961 0.50592 0.53931 0.54394 0.56835 0.57442 0.57854 0.59288 0.60736 0.60890 0.61330 0.63038 0.64248 0.66313 0.66844 0.69140 0.70181 0.70759 0.75390 0.75768 0.77456 0.79054 0.80886 0.83069 0.84591 0.85481 0.88324 0.90457 0.91094 0.91890 0.94426 0.95245 0.97562 0.98915 1.01559 1.02245 1.04801 1.06474 1.10911 1.14893 1.16909 1.18530 1.18577 1.24777 1.27207 1.30448 1.36464 1.38121 1.40781 1.45880 1.48708 1.54503 1.61977 1.71710 22.26085 22.37241 22.44903 22.48682 22.53061 22.57043 22.58666 22.66641 22.68225 22.68373 22.76930 31.45251 31.51746 31.52939 31.56666 41.45677 41.53697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N N C C C C C C C C C C C H H H H H H H H H H -0.432547 -0.323493 -0.466534 -0.157042 -0.072677 -0.588318 0.292541 0.031368 -0.313680 0.296584 -0.299627 -0.221757 -0.250390 -0.362441 0.154670 -0.250250 0.005628 0.373870 0.321257 0.275212 0.227793 0.233855 0.240005 0.242296 0.322739 0.333156 0.387784 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N N C C C C C C C C C C C -0.044763 -0.323493 -0.092664 -0.157042 -0.072677 0.067576 0.292541 0.031368 0.007576 0.296584 -0.024415 0.006036 -0.016535 -0.122435 0.154670 -0.007954 0.005628 0.00000 -5.12024167e-01 5.59532066e-01 2.36340570e-03 2.66562090e+02 -7.92268863e+00 1.95498305e+02 -2.61435697e-02 4.75729669e-02 6.00596645e+01 -0.0008 -0.0004 0.0001 3.2814 7.3375 9.8604 34.9381 56.0113 98.7271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9339 56.0034 98.7251 101.6021 135.3736 176.3865 188.6175 213.4951 266.5971 286.4086 302.0496 388.9670 424.3185 424.6560 440.8822 463.2666 501.7864 525.7529 537.5791 575.1320 575.3369 583.0155 600.1973 660.0688 680.0683 687.5320 751.1624 757.8724 766.0550 773.1449 786.1802 807.8716 860.8945 901.3015 904.2874 927.8263 958.3447 959.6806 981.7330 1012.5975 1013.9120 1038.0299 1068.4659 1112.6641 1132.0314 1161.3280 1176.5818 1237.5992 1247.6615 1293.9080 1318.8668 1322.8767 1348.7966 1390.4309 1441.0298 1445.1589 1450.5033 1481.1384 1506.7764 1548.3730 1554.0394 1582.5743 1605.2287 1623.5521 1658.9339 3133.9526 3140.5375 3157.1341 3173.4604 3180.5975 3188.4621 3233.4214 3531.5047 3562.9430 3722.4441 5.1457 6.2753 5.6947 8.1958 4.7063 4.9725 7.2466 6.4311 5.0375 5.4503 7.4178 4.9468 3.1774 3.9635 1.5993 1.9909 7.5351 3.0634 1.0599 6.8531 1.2030 7.0321 4.9635 6.6235 4.8217 4.4860 5.6284 2.3853 6.0267 3.3657 1.5556 2.1232 6.0628 1.1685 1.4078 6.4722 1.3914 2.5429 1.3599 5.3339 1.3095 2.1510 2.7035 1.7175 1.5959 1.5692 1.1508 2.6472 2.1240 2.7325 1.7909 2.4047 2.5376 10.0573 2.6076 2.7657 3.3465 2.8852 3.5250 4.4464 5.7952 7.0822 1.6605 4.3609 1.9379 1.0877 1.0901 1.0920 1.0974 1.0963 1.0958 1.0814 1.0641 1.0442 1.1058 0.0037 0.0116 0.0327 0.0498 0.0508 0.0911 0.1519 0.1727 0.2109 0.2634 0.3987 0.4410 0.3371 0.4211 0.1832 0.2517 1.1178 0.4989 0.1805 1.3356 0.2346 1.4083 1.0535 1.7003 1.3139 1.2494 1.8711 0.8072 2.0838 1.1854 0.5665 0.8164 2.6474 0.5593 0.6783 3.2828 0.7529 1.3798 0.7722 3.2223 0.7931 1.3656 1.8184 1.2527 1.2049 1.2469 0.9387 2.3889 1.9480 2.6953 1.8354 2.4795 2.7200 11.4560 3.1903 3.4031 4.1483 3.7292 4.7153 6.2808 8.2459 10.4507 2.5210 6.7727 3.1422 6.2943 6.3349 6.4130 6.5114 6.5343 6.5636 6.6611 7.8191 7.8096 9.0277 0.1172 0.2592 0.4683 0.0399 0.1219 11.5653 3.1410 1.0516 8.9566 1.9589 0.0301 5.0279 9.5957 8.2140 177.9050 113.6506 16.6053 12.7107 14.2297 3.9202 119.5978 6.2932 47.3757 9.2262 0.4957 52.8904 1.6082 40.5386 8.6254 0.5635 29.8929 33.7898 1.1938 96.6780 43.0844 11.7908 0.0367 0.2680 3.2382 288.0451 4.2502 60.8419 31.5812 91.6930 55.0880 144.3890 7.4603 12.0434 1.8873 63.8913 44.7933 70.2792 257.5200 15.1494 17.0694 363.7852 124.1630 6.7122 225.0333 492.6063 661.9626 142.8295 304.6874 354.6750 61.7064 9.6542 22.6125 13.6646 6.8246 4.0570 26.6828 230.9021 72.1140 104.2267 44.0041 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.25 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.31 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.21 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 0.06 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