Gaussian 09 GINC-KIMIK2025 CBGUSER 000240729 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 126.095 0 1 AuxInfo=1/0/N:8,9,10,5,6,7,4,1,2,3/E:(1,2)(4,5)(8,9)/CRV:7.3,10.2/rA:27NNN2C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s5;s6;s7;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10207.inp" -scrdir="/scratch/" chk=000240729.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240729 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 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 15 4 6 16 4 7 8 11 12 9 13 14 10 17 18 19 20 21 22 23 24 25 26 27 1.4322 1.4979 1.0244 1.448 1.4891 1.0291 1.308 1.4692 1.5255 1.1156 1.1136 1.5278 1.1125 1.1142 1.5322 1.113 1.1182 1.0954 1.098 1.0969 1.0947 1.1004 1.0954 1.0954 1.0983 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 5 4 4 6 4 1 1 2 1 1 1 8 8 11 2 2 2 9 9 13 3 3 3 10 10 17 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 15 15 6 16 16 7 2 3 3 8 11 12 11 12 12 9 13 14 13 14 14 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 116.2152 113.374 112.4384 119.3627 111.7394 110.6021 124.1984 114.4281 118.9736 126.559 109.4718 107.4272 111.9333 110.9242 110.8636 106.1352 113.6956 109.2775 106.7824 110.068 110.509 106.1925 114.587 111.4102 104.4678 110.3442 109.2862 106.2361 112.4052 111.5504 110.4836 107.6264 107.3118 107.2195 112.3293 110.9918 111.3054 107.2817 107.525 107.1559 110.9321 110.7941 112.5796 107.3328 107.6183 107.3522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 15 4 4 4 15 15 15 6 6 16 16 4 4 4 16 16 16 7 7 4 4 4 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 4 4 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 3 2 3 8 11 12 8 11 12 1 3 1 3 9 13 14 9 13 14 1 2 10 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 -168.2779 9.5922 -35.7228 142.1474 174.7587 -64.7102 51.4194 41.7762 162.3073 -81.5631 -34.5076 147.8121 -165.731 16.5887 -64.4722 58.9281 173.3878 67.2496 -169.3502 -54.8905 172.6941 -9.7202 -60.9236 65.2387 179.527 -66.6515 54.3441 173.507 174.9713 -64.0332 55.1297 57.3174 178.313 -62.5241 -59.4209 60.6835 179.9425 177.611 -62.2846 56.9744 60.6339 -179.2617 -60.0027 -167.6635 -48.5558 71.671 65.6234 -175.2689 -55.0421 -50.8431 68.2646 -171.5087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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= 4465 NPrTT= 21997 LenC2= 4297 LenP2D= 14656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.67D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00211 0.00340 0.00390 0.00412 0.00528 0.00799 0.01084 0.01134 0.01424 0.03516 0.04011 0.04261 0.04432 0.04808 0.05347 0.05410 0.05465 0.05492 0.05572 0.05616 0.05646 0.05682 0.06072 0.09280 0.09691 0.11449 0.12347 0.13020 0.13980 0.14696 0.15363 0.15372 0.15719 0.15920 0.15982 0.15992 0.16022 0.16055 0.16163 0.16411 0.21326 0.21554 0.22047 0.22798 0.23243 0.24766 0.25999 0.28774 0.29902 0.30399 0.31117 0.31949 0.31993 0.32174 0.32255 0.32518 0.32564 0.32810 0.33694 0.33883 0.33943 0.34057 0.34161 0.34202 0.34255 0.34376 0.34930 0.36504 0.37528 0.40982 0.42466 0.43730 0.46884 0.70476 RFO step: Lambda=-6.20595472D-08. 1 2 3 0.00303913 0.00000349 0.00000000 0.00000205 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.64908 2.78229 1.92985 2.67083 2.78527 1.92617 2.49421 2.78878 2.90687 2.08474 2.09954 2.92393 2.09395 2.09073 2.93036 2.11648 2.08963 2.09370 2.08810 2.08719 2.08844 2.08610 2.09070 2.09154 2.08678 2.09031 2.09972 2.05111 2.03115 2.19222 2.00244 2.02984 2.09219 2.00226 2.07946 2.20139 1.92725 1.87829 1.93605 1.94235 1.93110 1.84680 1.99056 1.92318 1.87106 1.91174 1.92027 1.84076 1.96437 1.99010 1.86929 1.90217 1.89396 1.83715 1.94802 1.93708 1.92345 1.88832 1.87458 1.89023 1.93290 1.92310 1.93338 1.88980 1.88960 1.89386 1.93993 1.91470 1.94352 1.89196 1.89289 1.87907 -3.09392 0.03564 -0.43715 2.69241 -2.96765 -0.84445 1.16814 0.65346 2.77666 -1.49394 -0.39880 2.75580 3.11964 -0.00894 -1.18483 0.97343 2.96814 1.57470 -2.55022 -0.55552 3.00995 -0.14518 -1.42508 0.75315 2.77805 -1.06114 1.04678 3.14068 3.13719 -1.03808 1.05582 1.08914 -3.08613 -0.99223 -1.06142 1.02903 3.12485 3.05733 -1.13540 0.96042 1.04149 3.13195 -1.05542 -3.06678 -0.97460 1.10379 0.99075 3.08292 -1.12187 -1.00116 1.09101 -3.11378 0.00000 0.00001 -0.00001 0.00005 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00008 0.00000 -0.00005 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00000 -0.00006 -0.00005 -0.00001 0.00006 0.00006 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00014 0.00001 -0.00004 0.00008 0.00019 0.00003 -0.00005 0.00000 0.00005 -0.00003 0.00007 -0.00007 -0.00002 0.00006 -0.00002 0.00006 -0.00005 0.00002 -0.00005 0.00004 -0.00003 -0.00006 0.00008 0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00040 0.00036 0.00071 0.00068 -0.00083 -0.00083 -0.00084 -0.00118 -0.00118 -0.00119 0.00148 0.00152 0.00075 0.00079 0.00072 0.00066 0.00061 0.00144 0.00138 0.00133 0.00036 0.00032 -0.00061 -0.00065 -0.00058 0.00015 0.00018 0.00016 0.00009 0.00013 0.00010 0.00009 0.00012 0.00010 0.00006 0.00007 0.00003 0.00012 0.00013 0.00009 0.00016 0.00017 0.00013 -0.00019 -0.00018 -0.00019 -0.00023 -0.00021 -0.00022 -0.00020 -0.00019 -0.00020 0.00003 0.00007 -0.00003 0.00017 0.00011 -0.00005 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00008 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00002 -0.00013 0.00011 0.00003 0.00012 0.00011 0.00000 0.00010 0.00026 -0.00030 0.00004 -0.00009 0.00018 -0.00010 -0.00014 0.00012 0.00003 0.00011 0.00008 -0.00013 0.00013 -0.00015 -0.00007 -0.00005 0.00013 0.00000 0.00002 -0.00009 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00000 -0.00003 -0.00004 0.00009 -0.00011 -0.00001 -0.00002 0.00009 0.00001 -0.00003 0.00006 0.00001 -0.00006 0.00000 0.00096 0.00105 0.00101 0.00110 -0.00241 -0.00253 -0.00244 -0.00248 -0.00260 -0.00251 0.00116 0.00107 0.00046 0.00036 -0.00038 -0.00006 -0.00017 0.00035 0.00067 0.00056 0.00111 0.00121 -0.00101 -0.00092 -0.00087 -0.00024 -0.00022 -0.00025 -0.00031 -0.00030 -0.00032 -0.00034 -0.00033 -0.00035 0.00011 0.00014 0.00024 -0.00017 -0.00015 -0.00005 -0.00008 -0.00005 0.00004 0.00090 0.00090 0.00092 0.00075 0.00075 0.00076 0.00080 0.00081 0.00082 -0.00002 0.00006 -0.00004 0.00011 0.00006 -0.00006 0.00004 0.00003 -0.00002 0.00004 -0.00004 -0.00001 0.00012 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00014 0.00026 0.00004 0.00008 0.00018 0.00018 0.00013 0.00021 -0.00030 0.00009 -0.00011 0.00025 -0.00016 -0.00016 0.00018 0.00002 0.00017 0.00003 -0.00010 0.00008 -0.00011 -0.00010 -0.00011 0.00021 0.00003 -0.00002 -0.00010 -0.00002 -0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00006 0.00001 0.00006 -0.00011 -0.00001 -0.00002 0.00008 0.00000 -0.00001 0.00008 0.00002 -0.00006 -0.00003 0.00136 0.00141 0.00173 0.00178 -0.00325 -0.00335 -0.00328 -0.00367 -0.00377 -0.00370 0.00264 0.00258 0.00120 0.00115 0.00034 0.00060 0.00044 0.00179 0.00205 0.00189 0.00147 0.00153 -0.00162 -0.00157 -0.00145 -0.00009 -0.00004 -0.00009 -0.00022 -0.00017 -0.00022 -0.00025 -0.00021 -0.00025 0.00018 0.00021 0.00027 -0.00005 -0.00002 0.00004 0.00008 0.00011 0.00017 0.00070 0.00072 0.00072 0.00052 0.00054 0.00054 0.00061 0.00062 0.00063 2.64906 2.78235 1.92981 2.67094 2.78533 1.92611 2.49425 2.78881 2.90686 2.08478 2.09950 2.92392 2.09407 2.09070 2.93034 2.11647 2.08964 2.09371 2.08812 2.08717 2.08842 2.08607 2.09072 2.09158 2.08677 2.09032 2.09958 2.05137 2.03119 2.19230 2.00262 2.03002 2.09232 2.00247 2.07916 2.20149 1.92714 1.87854 1.93589 1.94219 1.93128 1.84681 1.99073 1.92321 1.87095 1.91183 1.92016 1.84066 1.96426 1.99031 1.86932 1.90214 1.89385 1.83713 1.94801 1.93710 1.92348 1.88835 1.87458 1.89017 1.93291 1.92316 1.93327 1.88980 1.88958 1.89393 1.93993 1.91469 1.94360 1.89198 1.89283 1.87904 -3.09256 0.03706 -0.43542 2.69419 -2.97090 -0.84780 1.16486 0.64979 2.77288 -1.49764 -0.39617 2.75839 3.12084 -0.00779 -1.18449 0.97403 2.96858 1.57649 -2.54817 -0.55362 3.01142 -0.14364 -1.42670 0.75159 2.77660 -1.06122 1.04674 3.14059 3.13697 -1.03826 1.05560 1.08889 -3.08634 -0.99248 -1.06125 1.02924 3.12512 3.05728 -1.13542 0.96046 1.04157 3.13206 -1.05524 -3.06607 -0.97388 1.10451 0.99127 3.08346 -1.12133 -1.00056 1.09163 -3.11315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.009630 0.003039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961092e-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 1 1 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 15 4 6 16 4 7 8 11 12 9 13 14 10 17 18 19 20 21 22 23 24 25 26 27 1.4018 1.4723 1.0212 1.4133 1.4739 1.0193 1.3199 1.4758 1.5383 1.1032 1.111 1.5473 1.1081 1.1064 1.5507 1.12 1.1058 1.1079 1.105 1.1045 1.1052 1.1039 1.1064 1.1068 1.1043 1.1061 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 5 4 4 6 4 1 1 2 1 1 1 8 8 11 2 2 2 9 9 13 3 3 3 10 10 17 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 15 15 6 16 16 7 2 3 3 8 11 12 11 12 12 9 13 14 13 14 14 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.3051 117.5202 116.3763 125.605 114.7312 116.3011 119.8737 114.7209 119.1445 126.1306 110.4233 107.6183 110.9276 111.2886 110.6441 105.8138 114.0506 110.1903 107.2036 109.5347 110.0231 105.468 112.5502 114.0241 107.1022 108.9861 108.5159 105.2609 111.6135 110.9864 110.2053 108.1927 107.4058 108.3023 110.7469 110.1857 110.7744 108.2778 108.2663 108.51 111.1496 109.7044 111.3556 108.4014 108.4543 107.6628 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 15 15 4 4 4 15 15 15 6 6 16 16 4 4 4 16 16 16 7 7 4 4 4 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 4 4 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 3 2 3 8 11 12 8 11 12 1 3 1 3 9 13 14 9 13 14 1 2 10 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 -177.2684 2.0421 -25.0469 154.2636 -170.0338 -48.3834 66.9294 37.4403 159.0907 -85.5964 -22.8496 157.8959 178.7421 -0.5123 -67.886 55.7735 170.0618 90.2234 -146.1171 -31.8287 172.4575 -8.318 -81.6512 43.1526 159.1706 -60.7987 59.9761 179.9478 179.7475 -59.4776 60.494 62.403 -176.8222 -56.8505 -60.8152 58.9592 179.0408 175.172 -65.0536 55.028 59.6731 179.4475 -60.4709 -175.7133 -55.8406 63.2426 56.7658 176.6385 -64.2783 -57.3624 62.5103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.095 AuxInfo=1/0/N:8,9,10,5,6,7,4,1,2,3/E:(1,2)(4,5)(8,9)/CRV:7.3,10.2/rA:27NNN2C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s5;s6;s7;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421377 0.000000 2.361565 2.462526 0.000000 1.432174 1.448002 1.308034 0.000000 1.497858 3.776731 2.742600 2.487962 0.000000 2.875937 1.489144 3.720491 2.535521 4.370066 0.000000 3.749966 3.003558 1.469244 2.455604 4.199275 4.342053 0.000000 2.468634 4.870330 4.249434 3.790046 1.525515 5.120592 5.713698 0.000000 3.405589 2.525935 4.131538 3.153069 4.753173 1.527798 4.664350 5.466864 0.000000 4.398180 3.280755 2.525775 3.118202 5.066254 4.276209 1.532180 6.512153 4.173283 0.000000 2.118776 4.154499 2.682354 2.773057 1.115649 4.767140 4.012598 2.188037 4.839089 4.717818 0.000000 2.174811 4.051456 2.683864 2.747197 1.113607 4.919314 4.038070 2.185719 5.507348 5.181869 1.781946 0.000000 2.611901 2.132870 4.113456 2.813191 4.055747 1.112515 5.007557 4.510634 2.176765 5.157748 4.636448 4.662691 0.000000 3.900688 2.101701 4.535418 3.429260 5.395355 1.114201 4.927702 6.125173 2.183669 4.776609 5.841279 5.850190 1.780584 0.000000 1.024420 2.559377 3.163051 2.065112 2.112906 2.743955 4.478454 2.584847 3.576858 5.149542 2.981897 2.643647 2.139605 3.639906 0.000000 3.300552 1.029122 2.625993 2.063899 4.544538 2.086900 2.619177 5.761071 2.814302 2.625705 4.762571 4.734457 2.990167 2.367639 3.564906 0.000000 4.208738 3.031136 2.142749 2.849742 4.776593 4.463376 1.113011 6.254914 5.064535 2.184517 4.803847 4.468198 5.141129 4.841388 4.742257 2.523404 0.000000 4.405930 4.064970 2.056715 3.294684 4.503511 5.401757 1.118236 6.022264 5.650150 2.174813 4.160611 4.192100 6.001145 6.033453 5.208244 3.736642 1.784719 0.000000 2.802016 5.007436 4.722809 4.117076 2.191119 5.209717 6.178009 1.095416 5.801758 7.071323 3.113932 2.538554 4.448407 6.102202 2.516654 5.964646 6.551071 6.560498 0.000000 2.692913 5.016997 4.698145 4.081387 2.182536 4.971621 6.139376 1.098040 5.084095 6.708680 2.571616 3.107750 4.314792 5.996051 2.781174 5.920209 6.754583 6.536955 1.770331 0.000000 3.425679 5.829675 4.856840 4.633343 2.168290 6.169709 6.277652 1.096888 6.442118 7.134983 2.498660 2.543518 5.599522 7.190269 3.645750 6.666870 6.872674 6.409016 1.765841 1.766905 0.000000 4.113220 2.818222 4.252694 3.523844 5.403416 2.191636 4.440573 6.293998 1.094666 3.629890 5.348535 6.072908 3.104728 2.554568 4.424216 2.697201 4.835904 5.420362 6.698405 5.972180 7.219152 0.000000 2.899983 2.809913 3.762483 2.894017 4.048360 2.179326 4.489335 4.731046 1.100368 4.083971 3.981046 4.914120 2.540865 3.104111 3.287057 3.223147 5.094497 5.345462 5.229146 4.286217 5.629990 1.767701 0.000000 4.175956 3.472181 5.189908 4.149584 5.499162 2.179506 5.759523 5.981654 1.095414 5.218115 5.624007 6.332615 2.509144 2.535802 4.183484 3.797962 6.135916 6.742203 6.255890 5.441858 6.970118 1.766461 1.766872 0.000000 5.469114 4.241412 3.453654 4.162162 6.067595 5.237177 2.178681 7.539282 5.112005 1.095386 5.673120 6.092956 6.170447 5.609716 6.211307 3.458007 2.567628 2.460531 8.103676 7.767995 8.110858 4.431961 5.089362 6.115094 0.000000 4.340675 3.703225 2.727882 3.301538 4.875985 4.485575 2.179119 6.250060 4.058926 1.098271 4.325533 5.155193 5.294935 5.144265 5.203456 3.255158 3.100080 2.572192 6.946932 6.333262 6.805854 3.544836 3.731790 5.053848 1.767169 0.000000 4.350222 2.744994 2.920482 3.057860 5.305126 3.533976 2.198310 6.664665 3.437858 1.094281 5.107663 5.527654 4.531086 3.879169 4.951627 1.932637 2.524668 3.103983 7.131266 6.764047 7.417909 2.785475 3.606567 4.438852 1.767181 1.766499 0.000000 1.3714671 0.8865892 0.6116735 -9.91184 -9.90943 -9.88102 -9.87922 -9.87900 -0.87712 -0.80492 -0.78268 -0.68285 -0.66531 -0.65746 -0.57509 -0.55408 -0.55127 -0.49915 -0.46015 -0.43003 -0.40606 -0.39822 -0.38974 -0.37993 -0.37748 -0.36959 -0.35438 -0.32826 -0.32514 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0.000000 4.192610 3.009712 2.828805 3.060126 5.006640 3.860068 2.208488 6.232892 3.704819 1.106146 4.558392 5.508736 4.805629 4.310227 4.885054 2.616377 2.570679 3.103504 6.850278 6.113540 6.961197 3.101288 3.687484 4.745799 1.795451 1.784438 0.000000 1.2638684 0.9062209 0.6116897 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= 132 132 132 132 132 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 4465 NPrTT= 21997 LenC2= 4294 LenP2D= 14640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.75D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -440.296126822431 -440.339347612322 -0.043220789891 -440.506750382198 -0.167402769876 -439.933591578803 0.573158803395 -440.510178661263 -0.576587082460 -440.576300931542 -0.066122270279 -440.576554693863 -0.000253762321 -440.576625667203 -0.000070973340 -440.576635110573 -0.000009443369 -440.576687705974 -0.000052595401 -440.576687780432 -0.000000074459 -440.576687887517 -0.000000107085 -440.576687952397 -0.000000064880 -440.576687968799 -0.000000016402 -440.576687969180 -0.000000000381 -440.576687969220 -0.000000000040 -440.576687969212 0.000000000008 -440.576687969 17 4.383586317990e+02 -2.153856256430e+03 7.102012955531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06771040e-02 8.58742388e-01 -9.68973634e-02 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 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010692971 -0.010902807 0.010726043 -0.003810808 -0.008949381 -0.010853243 -0.007487687 -0.002410815 -0.003236260 -0.000976372 0.008205267 0.003020248 0.008172836 0.002268735 -0.007137793 -0.004259652 0.005394960 0.011014920 -0.005007810 -0.011739600 0.004750126 -0.002331373 -0.001134614 -0.004328566 -0.002830847 -0.002730560 -0.007288271 0.003876301 -0.001865694 -0.003736487 -0.003120620 0.003495246 0.006362222 0.001490282 0.003074169 -0.001643239 0.005473878 0.000393102 -0.000651399 -0.002209306 -0.003272639 -0.001935571 -0.001716431 0.003200508 -0.000516292 -0.004029728 -0.002433489 0.004814151 0.001423423 0.001211092 0.000461978 0.002504369 0.008171290 0.000732862 -0.003046991 0.003000358 0.006719833 0.000499963 0.002960676 -0.004109784 -0.001554785 -0.005144739 0.000047875 0.007839847 0.000940736 0.000766687 -0.001793229 -0.002922815 0.000607161 -0.002878274 0.006526802 -0.002125514 0.006824546 -0.000954726 0.001610909 -0.002524865 -0.001840779 -0.003395526 0.000780362 0.007459715 -0.000677070 0.011739600 0.004910828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.584620128203 -440.584627757599 -0.000007629396 -440.584627743517 0.000000014082 -440.584627778198 -0.000000034680 -440.584627784508 -0.000000006311 -440.584627785516 -0.000000001008 -440.584627785531 -0.000000000015 -440.584627785546 -0.000000000015 -440.584627786 8 4.382894711961e+02 -2.149626345571e+03 7.081318111891e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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= 9045 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 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 -14.001651 -13.994217 -13.937782 -9.974216 -9.938808 -9.912094 -9.904979 -9.886162 -9.883628 -9.872226 -0.881813 -0.807464 -0.778117 -0.682601 -0.666000 -0.648683 -0.576513 -0.557124 -0.550301 -0.501415 -0.470060 -0.440625 -0.407768 -0.398882 -0.387807 -0.385841 -0.374114 -0.362475 -0.341781 -0.330920 -0.328278 -0.321473 -0.313930 -0.308524 -0.302647 -0.291061 -0.281108 -0.187396 -0.171280 -0.158039 0.027316 0.055261 0.063819 0.099292 0.102773 0.113661 0.120260 0.127171 0.131168 0.142301 0.152624 0.159464 0.163053 0.168107 0.171561 0.179555 0.180395 0.190008 0.191502 0.199961 0.207468 0.208356 0.215790 0.229723 0.248510 0.253382 0.259580 0.265369 0.281844 0.285829 0.290705 0.299510 0.305556 0.315053 0.322703 0.336109 0.343491 0.358157 0.377141 0.397181 0.403043 0.414743 0.449814 0.460589 0.472783 0.476416 0.512218 0.539842 0.602349 0.630051 0.666515 0.688554 0.698694 0.711829 0.757647 0.776222 0.839409 0.845996 0.894171 0.905922 0.921439 0.940885 0.962551 0.985846 1.009533 1.016695 1.066670 1.068927 1.080178 1.090289 1.099874 1.111108 1.113130 1.117900 1.128047 1.146141 1.160424 1.200184 1.249278 1.330513 1.353309 1.440748 1.505554 1.546941 22.415565 22.518856 22.541291 22.554113 22.623231 22.637900 22.644527 31.486686 31.548327 31.604592 22.047009 22.046316 22.047321 15.960077 15.960257 15.959768 15.959745 15.957228 15.957084 15.957628 1.821697 1.883004 1.861830 1.478113 1.489312 1.517977 1.501202 1.409939 1.422895 1.451314 1.381106 1.280415 1.145487 1.198394 1.102946 1.080784 1.119967 1.213549 1.283905 1.103745 1.299854 1.153045 1.152835 1.084817 1.203524 1.117987 1.257997 1.738957 1.784517 1.751187 1.854337 1.260105 1.293752 1.133586 1.112583 1.100167 1.036854 1.128407 1.119301 1.283276 1.356679 1.173447 1.160716 1.127334 1.197157 1.018151 1.055664 1.173509 1.195970 1.092705 1.201697 1.123068 1.365126 1.361126 1.717546 1.210469 1.284516 1.567597 1.325582 1.529203 1.284716 1.790374 1.437513 1.643226 1.410474 1.665734 1.677101 1.632267 2.104304 2.338787 2.073858 2.167144 2.481948 2.357575 2.635329 1.902500 2.021187 3.053193 2.284023 2.148449 2.329889 2.159671 2.206927 2.340474 2.295038 2.425313 2.639336 2.841274 3.067162 2.989261 2.980574 2.974984 2.704474 2.998356 2.841198 2.783951 2.588248 2.552868 2.545927 2.556620 2.600175 2.627273 2.575348 2.644164 2.690201 2.663949 2.714015 2.714960 2.868040 2.773107 2.976457 3.317977 3.859429 4.016135 57.399278 57.407072 57.408121 57.409809 57.379669 57.380091 57.379005 80.071035 80.072917 80.070260 4.382894711961D+02 PT1501.800S 2018-01-22T08:20:46.000+01:00 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 N N N C C C C C C C H H H H H H H H H H H H H H H H H -0.359706 -0.366879 -0.088164 0.206130 -0.303778 -0.388647 -0.454924 -0.719443 -0.660842 -0.682430 0.230154 0.218287 0.202521 0.215532 0.266963 0.285213 0.194346 0.220433 0.207847 0.227715 0.223957 0.206503 0.253298 0.215603 0.220584 0.237577 0.192149 0.00000 -9.91209 -9.90498 -9.88616 -9.88363 -9.87223 -0.88181 -0.80746 -0.77812 -0.68260 -0.66600 -0.64868 -0.57651 -0.55712 -0.55030 -0.50142 -0.47006 -0.44063 -0.40777 -0.39888 -0.38781 -0.38584 -0.37411 -0.36248 -0.34178 -0.33092 -0.32828 -0.32147 -0.31393 -0.30852 -0.30265 -0.29106 -0.28111 -0.18740 -0.17128 -0.15804 0.02732 0.05526 0.06382 0.09929 0.10277 0.11366 0.12026 0.12717 0.13117 0.14230 0.15262 0.15946 0.16305 0.16811 0.17156 0.17955 0.18040 0.19001 0.19150 0.19996 0.20747 0.20836 0.21579 0.22972 0.24851 0.25338 0.25958 0.26537 0.28184 0.28583 0.29071 0.29951 0.30556 0.31505 0.32270 0.33611 0.34349 0.35816 0.37714 0.39718 0.40304 0.41474 0.44981 0.46059 0.47278 0.47642 0.51222 0.53984 0.60235 0.63005 0.66651 0.68855 0.69869 0.71183 0.75765 0.77622 0.83941 0.84600 0.89417 0.90592 0.92144 0.94089 0.96255 0.98585 1.00953 1.01670 1.06667 1.06893 1.08018 1.09029 1.09987 1.11111 1.11313 1.11790 1.12805 1.14614 1.16042 1.20018 1.24928 1.33051 1.35331 1.44075 1.50555 1.54694 22.41557 22.51886 22.54129 22.55411 22.62323 22.63790 22.64453 31.48669 31.54833 31.60459 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 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2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15914 0.83118 0.82053 0.72513 0.94400 0.97331 1.19624 0.10501 0.15500 0.46545 1.15909 0.83128 0.81366 0.71311 1.00300 0.92695 1.19031 0.21388 0.08040 0.47384 1.15966 0.83050 0.86730 0.74335 0.91312 1.05914 0.97442 -0.01316 0.24625 0.33788 1.17443 0.81452 0.78155 0.18279 0.86246 0.85713 0.81127 -0.01510 0.07654 0.18772 1.17432 0.81435 0.73487 0.59929 0.88117 0.80333 0.94590 0.06995 0.08025 0.20352 1.17434 0.81433 0.73377 0.61471 0.91609 0.82172 0.88356 0.19149 0.12117 0.10280 1.17435 0.81431 0.73239 0.63652 0.80307 0.93647 0.88519 0.08599 0.24631 0.12718 1.17424 0.81435 0.72359 0.69109 0.87544 0.92018 0.91269 0.13964 0.24489 0.20806 1.17426 0.81438 0.72764 0.67007 0.92043 0.92607 0.85738 0.21765 0.22044 0.11293 1.17428 0.81437 0.72854 0.66630 0.90027 0.91841 0.87695 0.19880 0.24031 0.15181 0.51115 0.24804 0.51296 0.27349 0.51794 0.28665 0.51508 0.27079 0.50060 0.22458 0.49930 0.19850 0.51642 0.33151 0.51640 0.25590 0.51079 0.28891 0.50952 0.26643 0.50955 0.26933 0.51008 0.28060 0.50823 0.24794 0.50943 0.28223 0.51003 0.28569 0.50913 0.25904 0.51161 0.28164 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 N N N C C C C C C C H H H H H H H H H H H H H H H H H -0.375000 -0.405527 -0.118474 0.266676 -0.306942 -0.374003 -0.441770 -0.704176 -0.641240 -0.670054 0.240814 0.213549 0.195410 0.214129 0.274821 0.302199 0.152065 0.227700 0.200304 0.224049 0.221119 0.209317 0.243838 0.208342 0.204276 0.231831 0.206745 0.00000 -2.76331100e-01 1.16521546e+00 -5.20807423e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7024 2.9617 -0.1324 3.0467 -57.0879 -61.7579 -66.2464 2.0433 0.4097 2.6080 4.6095 -0.0605 -4.5490 2.0433 0.4097 2.6080 -1.4744 10.6459 -31.6313 -3.3303 -2.3307 -0.4858 -0.0211 -0.3933 -10.6411 0.5033 -1452.5460 -988.4173 -315.2989 -46.8110 -51.9938 -35.4050 61.2469 -51.2520 50.4049 -391.3661 -292.7719 -221.3335 20.1216 -11.9648 -14.8329 0 -440.5846278 4.758E-9 1.824E-5 3.4270272,-0.0449596,-3.3820676,1.5191733,0.304597,1.9389686 C01 [X(C7H17N3)] -0.2763311 1.1652155 -0.0520807 @ -0.000004295 -0.000004249 0.000027483 0.000048990 0.000015130 0.000048937 0.000004543 0.000007054 -0.000080326 -0.000010754 -0.000029521 0.000010626 0.000008936 -0.000015007 0.000022201 -0.000012701 0.000025693 -0.000049376 -0.000024815 -0.000012542 0.000058756 -0.000002493 -0.000007803 -0.000003338 -0.000007214 -0.000006208 -0.000013241 -0.000022567 -0.000002065 -0.000006628 -0.000006374 -0.000009802 -0.000012556 0.000015955 0.000007082 -0.000001011 -0.000018294 0.000003706 0.000016252 -0.000002302 -0.000008751 -0.000006026 0.000001609 -0.000001771 -0.000016982 -0.000023303 0.000008026 -0.000008224 0.000023665 -0.000004492 -0.000012415 0.000018508 0.000009076 0.000002707 -0.000000240 -0.000005718 0.000005188 0.000002055 -0.000003281 0.000000040 0.000001643 0.000000842 -0.000000064 -0.000009425 0.000003471 0.000003289 0.000005798 0.000004720 0.000007109 -0.000003655 0.000009832 0.000007162 0.000014350 0.000005649 0.000000238 -0.000005528 0.000004350 0.000001177 0.000007908 0.000006580 -0.000000979 126.095 AuxInfo=1/0/N:8,9,10,5,6,7,4,1,2,3/E:(1,2)(4,5)(8,9)/CRV:7.3,10.2/rA:27NNN2C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s5;s6;s7;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000240729 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.095 0 1 AuxInfo=1/0/N:8,9,10,5,6,7,4,1,2,3/E:(1,2)(4,5)(8,9)/CRV:7.3,10.2/rA:27NNN2C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s5;s6;s7;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10956.inp" -scrdir="/scratch/" chk=000240729-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240729 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 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000053 0.064846 0.024069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.262109e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.6204193838 134 308 134 40 40 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 0 126.095 AuxInfo=1/0/N:8,9,10,5,6,7,4,1,2,3/E:(1,2)(4,5)(8,9)/CRV:7.3,10.2/rA:27NNN2C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s5;s6;s7;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370612 0.000000 2.347216 2.437100 0.000000 1.401834 1.413342 1.319881 0.000000 1.472325 3.742838 2.790419 2.493158 0.000000 2.900254 1.473903 3.773622 2.568170 4.364824 0.000000 3.706451 2.896900 1.475761 2.420815 4.259912 4.300082 0.000000 2.472768 4.827279 4.291379 3.789299 1.538251 5.057270 5.752343 0.000000 3.430391 2.534817 4.333705 3.265531 4.725410 1.547278 4.823579 5.222518 0.000000 4.405620 3.481383 2.517473 3.213419 4.986442 4.600789 1.550679 6.346235 4.649331 0.000000 2.089984 4.027033 2.582568 2.682951 1.103198 4.774819 3.932925 2.194425 4.904663 4.437156 0.000000 2.137919 4.135065 2.896345 2.862849 1.111028 4.949070 4.313845 2.192187 5.557192 5.310455 1.766198 0.000000 2.715832 2.127807 4.178937 2.869788 4.115962 1.108070 4.970077 4.562111 2.183682 5.456643 4.748657 4.666387 0.000000 3.919754 2.088310 4.521997 3.422739 5.392050 1.106366 4.788149 6.108015 2.188697 5.077691 5.817637 5.879945 1.762321 0.000000 1.021230 2.537069 3.219144 2.081110 2.132283 2.634440 4.488463 2.624149 3.339577 5.217076 2.974422 2.676543 2.079910 3.591801 0.000000 3.274339 1.019285 2.621779 2.059578 4.541234 2.131352 2.518976 5.742604 3.061898 3.042519 4.687926 4.833815 2.970036 2.320746 3.533260 0.000000 4.091794 2.686903 2.185878 2.711420 4.887421 4.074063 1.119992 6.353758 4.832980 2.188390 4.763239 4.882091 4.791243 4.318700 4.681729 2.012015 0.000000 4.428392 3.912954 2.088164 3.275910 4.696553 5.351808 1.105785 6.224800 5.911213 2.171737 4.287925 4.543136 5.949812 5.829264 5.255414 3.538370 1.768929 0.000000 2.762282 4.984684 4.825004 4.137161 2.202106 5.057276 6.288257 1.107939 5.413015 7.017207 3.121385 2.572206 4.351141 6.024582 2.508593 5.949239 6.734231 6.796664 0.000000 2.745028 4.920890 4.642429 4.028618 2.191959 4.923701 6.032044 1.104973 4.772407 6.376682 2.548295 3.113860 4.483895 6.002650 2.861159 5.853011 6.655683 6.621256 1.792470 0.000000 3.429347 5.797090 4.911573 4.642928 2.181682 6.130127 6.354952 1.104494 6.262605 6.953580 2.542655 2.513856 5.658352 7.184138 3.679859 6.663945 7.051062 6.675734 1.783131 1.790917 0.000000 4.113519 2.823449 4.460127 3.626238 5.364785 2.197025 4.625828 6.026403 1.105153 4.157358 5.361078 6.169839 3.105202 2.536721 4.213101 3.000879 4.607208 5.719633 6.334736 5.574632 7.016355 0.000000 2.907099 2.800381 4.020379 3.025495 3.993893 2.188946 4.732038 4.383526 1.103916 4.532369 4.078711 4.944474 2.556451 3.103284 2.974118 3.481090 4.986382 5.758095 4.719307 3.828498 5.372606 1.790318 0.000000 4.230481 3.481270 5.397950 4.265317 5.490955 2.198277 5.919537 5.744240 1.106352 5.726912 5.758229 6.353292 2.501855 2.542858 3.934574 4.012224 5.874949 7.009078 5.808382 5.188401 6.798429 1.792162 1.793909 0.000000 5.462814 4.293176 3.472613 4.205011 6.057312 5.388804 2.206375 7.441679 5.452937 1.106796 5.501799 6.308972 6.315579 5.696311 6.239251 3.651829 2.518980 2.508567 8.099944 7.483132 8.030751 4.814813 5.463057 6.491322 0.000000 4.528634 4.148842 2.746277 3.573361 4.822934 5.207807 2.186033 6.109515 5.063949 1.104275 4.066060 5.201471 5.974627 5.837226 5.444035 3.917975 3.103669 2.519073 6.916486 6.094012 6.586045 4.632923 4.715255 6.127711 1.793337 0.000000 4.192611 3.009712 2.828805 3.060126 5.006641 3.860068 2.208488 6.232892 3.704819 1.106146 4.558392 5.508737 4.805630 4.310228 4.885055 2.616377 2.570679 3.103504 6.850279 6.113541 6.961197 3.101288 3.687485 4.745799 1.795451 1.784437 0.000000 C7H17N3 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 0 126.095 AuxInfo=1/0/N:8,9,10,5,6,7,4,1,2,3/E:(1,2)(4,5)(8,9)/CRV:7.3,10.2/rA:27NNN2C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s3;s5;s6;s7;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2638683 0.9062208 0.6116897 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= 4465 NPrTT= 21997 LenC2= 4294 LenP2D= 14640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.75D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -440.304496109969 -440.339751467183 -0.035255357213 -440.513344461342 -0.173592994159 -439.961153794303 0.552190667038 -440.523123923185 -0.561970128881 -440.584317999753 -0.061194076568 -440.584540023286 -0.000222023533 -440.584579550713 -0.000039527427 -440.584584045087 -0.000004494374 -440.584616302009 -0.000032256922 -440.584616291247 0.000000010762 -440.584616453972 -0.000000162725 -440.584616488302 -0.000000034330 -440.584616502144 -0.000000013842 -440.584616502389 -0.000000000245 -440.584616502411 -0.000000000022 -440.584616502 16 4.382894814453e+02 -2.149626369677e+03 7.081318523451e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214963. IVT= 74308 IEndB= 74308 NGot= 939524096 MDV= 898539254 LenX= 898539254 LenY= 898520857 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= 9045 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148509. 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= 9045 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= 4.48D-15 1.19D-09 XBig12= 1.26D+02 5.59D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.48D-15 1.19D-09 XBig12= 4.29D+01 1.60D+00. 81 vectors produced by pass 2 Test12= 4.48D-15 1.19D-09 XBig12= 6.51D-02 2.85D-02. 81 vectors produced by pass 3 Test12= 4.48D-15 1.19D-09 XBig12= 1.13D-05 3.88D-04. 32 vectors produced by pass 4 Test12= 4.48D-15 1.19D-09 XBig12= 3.41D-10 1.63D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.19D-09 XBig12= 5.52D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 359 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.640 6.227 109.745 0.385 -2.109 77.515 169.527 16.336 183.275 2.354 -9.176 119.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT886.800S 2018-01-22T08:24:41.000+01:00 -14.00165 -13.99421 -13.93779 -9.97422 -9.93881 -9.91209 -9.90498 -9.88616 -9.88363 -9.87222 -0.88181 -0.80747 -0.77811 -0.68260 -0.66600 -0.64868 -0.57652 -0.55713 -0.55030 -0.50141 -0.47006 -0.44063 -0.40777 -0.39888 -0.38781 -0.38584 -0.37411 -0.36247 -0.34178 -0.33092 -0.32828 -0.32147 -0.31393 -0.30853 -0.30264 -0.29105 -0.28111 -0.18740 -0.17128 -0.15804 0.02732 0.05526 0.06382 0.09929 0.10278 0.11366 0.12026 0.12717 0.13117 0.14233 0.15263 0.15946 0.16306 0.16810 0.17156 0.17956 0.18040 0.19002 0.19150 0.19997 0.20748 0.20838 0.21580 0.22973 0.24851 0.25346 0.25958 0.26539 0.28187 0.28582 0.29071 0.29950 0.30558 0.31506 0.32272 0.33615 0.34352 0.35817 0.37716 0.39719 0.40301 0.41473 0.44982 0.46062 0.47277 0.47644 0.51222 0.53985 0.60236 0.63009 0.66651 0.68857 0.69870 0.71184 0.75769 0.77622 0.83940 0.84599 0.89417 0.90592 0.92144 0.94088 0.96257 0.98585 1.00953 1.01670 1.06667 1.06892 1.08018 1.09029 1.09987 1.11111 1.11313 1.11791 1.12804 1.14615 1.16043 1.20018 1.24928 1.33050 1.35332 1.44075 1.50558 1.54693 22.41557 22.51885 22.54129 22.55411 22.62323 22.63790 22.64453 31.48668 31.54833 31.60459 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 N N N C C C C C C C H H H H H H H H H H H H H H H H H -0.375234 -0.405514 -0.118502 0.266753 -0.306727 -0.373896 -0.441807 -0.704143 -0.641152 -0.670015 0.240757 0.213514 0.195389 0.214119 0.274815 0.302213 0.152073 0.227696 0.200291 0.224026 0.221102 0.209289 0.243806 0.208331 0.204269 0.231811 0.206735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N C C C C C C C -0.100419 -0.103302 -0.118502 0.266753 0.147545 0.035612 -0.062037 -0.058724 0.020275 -0.027200 0.00000 5.67935209e-02 1.19001573e+00 -1.34750333e-01 1.16640218e+02 6.22712191e+00 1.09744874e+02 3.85160649e-01 -2.10869713e+00 7.75146808e+01 -33.9758 -12.2309 0.0009 0.0010 0.0011 3.8339 9.9391 43.3819 60.0620 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 -31.0549 43.2372 60.0504 72.1124 125.8839 137.3330 171.1962 189.6948 218.7600 257.7388 267.3703 319.8523 342.8938 397.4510 424.0656 438.7277 461.6258 562.7727 607.7937 676.7766 759.4914 787.4762 796.8744 805.6234 893.2967 914.7164 951.8693 1034.3366 1063.5246 1074.3356 1089.6813 1108.4520 1130.5568 1141.4057 1173.6137 1184.6498 1246.3045 1260.7013 1274.1395 1301.3707 1329.9266 1341.7242 1363.7584 1377.8393 1379.5047 1390.6449 1425.6508 1460.1434 1464.7696 1471.9925 1476.3422 1478.2046 1480.9258 1491.1084 1494.9735 1498.6722 1519.6369 1630.1232 2849.3807 2955.5196 2973.9804 2974.3375 2977.0722 2980.2292 3017.7802 3034.7684 3050.0626 3068.1695 3075.7177 3077.0235 3084.9138 3088.4725 3093.5043 3545.3469 3573.6352 2.7526 2.5759 2.5295 2.1753 3.2975 2.5997 1.8504 1.3834 1.1988 1.2959 1.6046 2.1605 2.8631 1.4892 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