Gaussian 09 GINC-KIMIK2067 CBGUSER 000257425 EM64L-G09RevD.01 23-Feb-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 136.1097 0 1 AuxInfo=1/0/N:5,11,9,10,7,8,4,6,3,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s6;s6;s7;s8;s9s10;s4;s4;s1;s2;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26400.inp" -scrdir="/scratch/" chk=000257425.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 3 14 3 15 4 5 6 12 13 16 17 18 7 8 9 19 10 20 11 21 11 22 23 1.4594 1.5044 1.0302 1.5045 1.0297 1.5228 1.5064 1.5053 1.1142 1.1101 1.0995 1.0984 1.0997 1.4042 1.402 1.396 1.0909 1.3985 1.0875 1.3996 1.089 1.3976 1.0888 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 3 1 1 2 2 4 3 3 3 6 6 12 3 3 3 16 16 17 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 4 5 4 5 5 6 12 13 12 13 13 16 17 18 17 18 18 7 8 8 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 111.1286 116.2444 111.0778 116.6473 115.2661 120.7533 120.0462 115.5588 115.3535 111.7216 110.5556 108.87 108.7581 111.333 105.4236 112.4296 111.2251 110.8335 106.5963 108.1004 107.4168 119.7546 120.4831 119.7606 120.0081 119.6731 120.3186 119.9393 120.314 119.7466 120.2146 119.8478 119.9375 120.2636 119.767 119.9694 119.8136 120.0568 120.1296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 12 12 13 13 4 4 8 8 4 4 7 7 6 6 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 4 5 4 5 6 12 13 6 12 13 6 12 13 16 17 18 16 17 18 16 17 18 7 8 7 8 7 8 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 141.241 -148.29 -2.0045 -2.2482 -147.8325 91.9939 -29.2768 -144.639 158.2025 36.9318 -78.4304 -56.1464 -177.417 67.2207 43.1793 162.6384 -77.9317 -23.3411 96.1181 -144.4521 -170.5629 -51.1037 68.3261 -67.608 112.874 54.6987 -124.8192 170.431 -9.0869 -179.4505 0.7013 0.0709 -179.7772 179.3692 -0.5741 -0.1487 179.908 0.0345 179.9494 179.8816 -0.2034 0.1217 -179.8565 -179.9346 0.0871 -0.062 179.8761 -179.9769 -0.0388 -0.0163 -179.9543 179.9619 0.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3926 LenP2D= 13988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.77D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00655 0.00694 0.01502 0.02055 0.02083 0.02089 0.02103 0.02106 0.02113 0.02113 0.02115 0.02123 0.03389 0.03648 0.04188 0.05544 0.05732 0.05791 0.05962 0.09382 0.12133 0.12831 0.15785 0.15969 0.16000 0.16000 0.16000 0.16000 0.16001 0.16024 0.16041 0.16598 0.17906 0.21996 0.22001 0.22119 0.23332 0.23637 0.25007 0.28206 0.30185 0.31588 0.31706 0.32154 0.32592 0.32749 0.33736 0.33755 0.33931 0.34710 0.34941 0.35006 0.35079 0.35171 0.41628 0.41671 0.42646 0.42788 0.45240 0.45757 0.45922 0.50241 RFO step: Lambda=-5.82659358D-06. 1 2 3 0.00237721 0.00000405 0.00000000 0.00000392 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 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 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 2.99207 2.84616 1.97327 2.84359 1.97542 2.90253 2.87346 2.88350 2.09279 2.09198 2.08574 2.08923 2.08692 2.68548 2.67829 2.66875 2.07187 2.67370 2.07439 2.67567 2.07168 2.67144 2.07146 2.07128 1.80628 1.91082 1.80645 1.91523 1.97668 2.08825 2.07493 1.99229 2.03923 1.97378 1.87278 1.89611 1.91527 1.92132 1.88180 1.92067 1.92937 1.93345 1.88407 1.91032 1.88491 2.09436 2.11691 2.07189 2.10448 2.07438 2.10433 2.10882 2.08433 2.09002 2.09935 2.09146 2.09238 2.09537 2.09283 2.09498 2.08645 2.09889 2.09783 2.62102 -2.68725 -0.17221 -0.16037 -2.67950 1.49818 -0.61633 -2.64644 2.74485 0.63034 -1.39976 -1.03555 3.13313 1.10302 0.77663 2.85617 -1.33824 -0.48069 1.59885 -2.59556 -3.01317 -0.93363 1.15514 -1.12072 2.01419 0.96958 -2.17869 3.03801 -0.11027 3.13599 -0.00717 0.00091 3.14094 -3.13499 0.00918 0.00001 -3.13901 -0.00160 3.13698 3.14158 -0.00302 -0.00024 -3.13927 3.13878 -0.00026 0.00136 3.13908 -3.13722 0.00051 -0.00044 -3.13817 3.13859 0.00086 -0.00014 -0.00004 -0.00028 0.00000 -0.00034 -0.00049 -0.00050 -0.00042 0.00010 0.00013 -0.00004 -0.00006 -0.00003 -0.00046 -0.00027 -0.00036 -0.00007 -0.00037 -0.00019 -0.00033 -0.00009 -0.00027 -0.00010 -0.00014 0.00026 0.00011 0.00029 0.00008 0.00027 -0.00004 0.00005 0.00017 -0.00026 -0.00016 0.00025 0.00001 -0.00007 0.00013 -0.00017 0.00032 0.00002 0.00007 -0.00018 -0.00021 -0.00003 -0.00003 -0.00019 0.00022 -0.00010 0.00014 -0.00004 -0.00017 0.00014 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00005 -0.00005 0.00000 0.00009 0.00021 0.00007 0.00003 0.00020 -0.00007 -0.00005 0.00001 0.00001 0.00002 0.00008 -0.00001 0.00001 0.00007 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00004 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00013 0.00013 -0.00005 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00012 -0.00009 0.00000 -0.00010 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00001 0.00002 0.00019 -0.00018 0.00020 -0.00019 -0.00004 -0.00001 -0.00002 -0.00001 0.00005 0.00002 -0.00007 0.00000 0.00001 -0.00004 0.00008 -0.00006 -0.00001 -0.00002 0.00005 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00065 0.00034 0.00036 0.00040 0.00034 0.00000 0.00003 -0.00004 -0.00003 0.00000 -0.00007 0.00000 0.00003 -0.00004 0.00008 0.00010 0.00009 0.00010 0.00012 0.00011 0.00007 0.00009 0.00008 0.00000 -0.00005 -0.00007 -0.00011 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00208 -0.00013 -0.00079 0.00006 -0.00095 -0.00169 -0.00170 -0.00125 0.00036 0.00046 -0.00016 -0.00021 -0.00008 -0.00109 -0.00059 -0.00077 -0.00024 -0.00078 -0.00062 -0.00078 -0.00029 -0.00064 -0.00031 -0.00043 0.00315 0.00151 0.00301 0.00154 0.00132 0.00072 0.00090 0.00017 -0.00159 -0.00027 0.00216 0.00024 -0.00073 0.00116 -0.00268 0.00216 0.00017 0.00066 -0.00137 -0.00152 -0.00021 -0.00013 -0.00077 0.00091 -0.00046 0.00081 -0.00035 -0.00073 0.00075 -0.00002 -0.00004 -0.00005 0.00009 0.00009 -0.00013 0.00003 0.00022 -0.00027 0.00005 -0.00012 0.00340 0.00353 0.00200 0.00340 0.00098 0.00058 0.00246 0.00081 0.00041 0.00229 0.00002 -0.00038 0.00150 -0.00524 -0.00547 -0.00520 -0.00452 -0.00475 -0.00448 -0.00407 -0.00430 -0.00403 0.00177 0.00213 0.00383 0.00419 0.00080 0.00115 0.00094 0.00065 0.00060 0.00031 -0.00112 -0.00127 -0.00077 -0.00093 -0.00007 -0.00017 0.00022 0.00012 0.00041 0.00020 0.00057 0.00036 -0.00030 0.00001 -0.00020 0.00011 0.00013 -0.00017 0.00034 0.00003 -0.00220 -0.00022 -0.00079 -0.00004 -0.00094 -0.00168 -0.00167 -0.00125 0.00035 0.00046 -0.00015 -0.00019 -0.00007 -0.00107 -0.00057 -0.00075 -0.00022 -0.00076 -0.00060 -0.00076 -0.00028 -0.00061 -0.00029 -0.00042 0.00334 0.00134 0.00320 0.00135 0.00128 0.00071 0.00088 0.00016 -0.00154 -0.00025 0.00210 0.00024 -0.00072 0.00112 -0.00260 0.00210 0.00016 0.00064 -0.00132 -0.00148 -0.00021 -0.00016 -0.00075 0.00090 -0.00045 0.00080 -0.00035 -0.00072 0.00074 -0.00002 -0.00005 -0.00005 0.00009 0.00009 -0.00013 0.00004 0.00022 -0.00027 0.00005 0.00053 0.00374 0.00388 0.00240 0.00374 0.00099 0.00061 0.00242 0.00078 0.00040 0.00222 0.00002 -0.00035 0.00146 -0.00516 -0.00536 -0.00511 -0.00442 -0.00463 -0.00438 -0.00400 -0.00421 -0.00396 0.00177 0.00208 0.00377 0.00407 0.00082 0.00112 0.00091 0.00062 0.00061 0.00033 -0.00108 -0.00123 -0.00079 -0.00093 -0.00008 -0.00017 0.00021 0.00012 0.00042 0.00021 0.00057 0.00036 -0.00029 0.00001 -0.00020 0.00010 0.00013 -0.00018 0.00034 0.00003 2.98987 2.84594 1.97248 2.84355 1.97448 2.90084 2.87179 2.88225 2.09313 2.09244 2.08559 2.08904 2.08684 2.68442 2.67772 2.66799 2.07165 2.67293 2.07380 2.67491 2.07140 2.67082 2.07117 2.07087 1.80962 1.91216 1.80965 1.91658 1.97795 2.08896 2.07581 1.99245 2.03769 1.97353 1.87488 1.89635 1.91455 1.92244 1.87920 1.92276 1.92953 1.93409 1.88275 1.90884 1.88470 2.09421 2.11617 2.07279 2.10403 2.07517 2.10398 2.10810 2.08507 2.09001 2.09930 2.09141 2.09247 2.09546 2.09270 2.09502 2.08668 2.09862 2.09788 2.62155 -2.68351 -0.16833 -0.15797 -2.67576 1.49916 -0.61572 -2.64401 2.74563 0.63075 -1.39754 -1.03552 3.13277 1.10448 0.77147 2.85081 -1.34336 -0.48511 1.59422 -2.59994 -3.01717 -0.93784 1.15118 -1.11895 2.01627 0.97335 -2.17462 3.03883 -0.10915 3.13690 -0.00655 0.00152 3.14127 -3.13607 0.00795 -0.00078 -3.13995 -0.00168 3.13681 -3.14139 -0.00291 0.00018 -3.13906 3.13935 0.00010 0.00106 3.13909 -3.13742 0.00061 -0.00032 -3.13835 3.13892 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000498 0.000153 0.009897 0.002377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.791430e-06 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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 3 14 3 15 4 5 6 12 13 16 17 18 7 8 9 19 10 20 11 21 11 22 23 1.5833 1.5061 1.0442 1.5048 1.0453 1.536 1.5206 1.5259 1.1075 1.107 1.1037 1.1056 1.1043 1.4211 1.4173 1.4122 1.0964 1.4149 1.0977 1.4159 1.0963 1.4137 1.0962 1.0961 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 3 1 3 1 1 2 2 4 3 3 3 6 6 12 3 3 3 16 16 17 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 4 5 4 5 5 6 12 13 12 13 13 16 17 18 17 18 18 7 8 8 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 103.492 109.4819 103.5018 109.7346 113.2553 119.6482 118.8845 114.1495 116.8394 113.0894 107.3025 108.6391 109.7371 110.0837 107.8191 110.046 110.5448 110.7786 107.9495 109.4533 107.9975 119.9982 121.2902 118.7106 120.5778 118.853 120.5691 120.8267 119.4235 119.7496 120.2838 119.8315 119.8844 120.0561 119.9104 120.0334 119.545 120.2577 120.1969 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 14 14 14 15 15 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 12 12 13 13 4 4 8 8 4 4 7 7 6 6 19 19 6 6 20 20 7 7 21 21 8 8 22 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 15 4 5 4 5 6 12 13 6 12 13 6 12 13 16 17 18 16 17 18 16 17 18 7 8 7 8 7 8 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 150.1735 -153.9679 -9.867 -9.1886 -153.5241 85.8393 -35.3132 -151.6298 157.2685 36.116 -80.2006 -59.3326 179.515 63.1984 44.4976 163.6466 -76.6757 -27.5415 91.6075 -148.7148 -172.6422 -53.4931 66.1845 -64.2125 115.4045 55.553 -124.8299 174.065 -6.318 179.6789 -0.4107 0.052 179.9625 -179.6215 0.5259 0.0004 -179.8522 -0.0917 179.7356 -180.0006 -0.1733 -0.0135 -179.8668 179.8387 -0.0147 0.0777 179.8562 -179.7495 0.029 -0.0254 -179.8041 179.8278 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:5,11,9,10,7,8,4,6,3,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s6;s6;s7;s8;s9s10;s4;s4;s1;s2;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459373 0.000000 1.504362 1.504503 0.000000 2.556881 2.622356 1.522810 0.000000 2.617259 2.547250 1.506425 2.559855 0.000000 3.368685 3.880799 2.506300 1.505281 3.018806 0.000000 3.417469 4.385384 3.134129 2.517042 3.706280 1.404163 0.000000 4.642956 4.960463 3.538214 2.524438 3.605201 1.402038 2.427305 0.000000 4.707074 5.731472 4.419494 3.800994 4.709877 2.425114 1.395999 2.798285 0.000000 5.659020 6.183299 4.715701 3.807267 4.633100 2.424554 2.796986 1.398451 2.420187 0.000000 5.688901 6.511032 5.076803 4.307805 5.107011 2.802582 2.423650 2.424704 1.399572 1.397650 0.000000 2.645186 2.779757 2.179912 1.114241 3.511170 2.141523 2.769236 3.264733 4.093110 4.443421 4.777164 0.000000 3.413972 3.032266 2.155146 1.110070 2.869570 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0.08909 -0.13943 0.32389 0.45806 -0.07803 0.19586 -0.00043 -0.53769 -0.14036 -0.35000 1.05905 0.46444 -0.15944 -0.27679 -0.17724 -0.48644 0.31140 0.05737 0.00224 -0.59392 2.68180 1.03217 -0.88184 -0.73609 0.42151 -0.17702 0.42099 -0.29172 0.00957 0.04630 -0.09341 0.13432 0.15233 0.02813 0.15632 -0.83819 -0.33692 0.62141 0.62575 1.03064 3.32293 -1.09265 0.59188 -0.63808 -0.76970 -0.87121 -0.22600 0.31634 0.25475 0.20599 0.15505 -0.56378 -0.61218 0.24864 -0.52826 -0.43195 -0.34597 0.55774 0.59644 -1.52160 0.59062 0.66682 1.93829 -0.28853 3.06718 1.09771 1.21576 -0.32411 -0.38064 -0.37799 -2.22802 -0.10122 0.05834 -0.12011 -0.00546 -0.01401 0.02972 -0.05071 -0.04759 -0.03494 0.00361 0.00867 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15982 0.83033 0.88254 0.88027 0.91073 1.00565 0.99524 0.19604 0.31478 0.19173 1.15983 0.83029 0.88403 0.88162 0.98667 0.92311 0.99849 0.29955 0.20060 0.20683 1.17445 0.81408 0.76468 0.42887 0.80843 0.81995 0.89428 -0.01655 -0.04559 0.08752 1.17422 0.81410 0.72203 0.69823 0.87343 0.94054 0.88312 0.07503 0.27391 0.15830 1.17418 0.81428 0.72531 0.70434 0.94422 0.89519 0.90212 0.21965 0.17402 0.20930 1.17437 0.81396 0.75778 0.36957 0.89075 0.90625 0.80043 -0.11756 -0.20664 0.10277 1.17435 0.81401 0.75202 0.54407 0.91927 0.91502 0.79845 0.10753 0.18441 0.18916 1.17436 0.81403 0.75264 0.53812 0.91089 0.91147 0.80838 0.09615 0.20039 0.24190 1.17439 0.81411 0.75588 0.51211 0.90911 0.91453 0.79768 0.00352 0.12432 0.22335 1.17439 0.81412 0.75608 0.50648 0.91423 0.91309 0.79391 0.07643 0.10001 0.17796 1.17438 0.81415 0.75504 0.52162 0.92467 0.89671 0.80089 0.15102 0.00735 0.20326 0.50585 0.27300 0.51059 0.27336 0.50641 0.22212 0.50678 0.22223 0.50905 0.24996 0.51144 0.26237 0.50876 0.25052 0.51559 0.21258 0.52093 0.24056 0.51955 0.25128 0.51985 0.25215 0.51973 0.24841 -0.9497 -0.9030 -0.0249 1.3107 -69.1256 -63.9415 -62.6224 0.5029 2.9587 -3.0562 -3.8957 1.2883 2.6074 0.5029 2.9587 -3.0562 -59.6865 0.9288 -1.2516 -11.1873 5.2342 -4.5045 16.5609 6.7416 -1.1249 4.2890 -2005.7711 -428.5382 -266.4251 18.3035 55.6512 -42.4243 2.1129 -6.2596 19.4972 -379.8322 -328.5430 -109.2920 -5.7334 -4.6475 -3.5133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:5,11,9,10,7,8,4,6,3,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s6;s6;s7;s8;s9s10;s4;s4;s1;s2;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.583334 0.000000 1.506121 1.504761 0.000000 2.540527 2.618458 1.535950 0.000000 2.616542 2.539418 1.520569 2.603883 0.000000 3.324255 3.912068 2.554543 1.525883 3.134592 0.000000 3.330904 4.415269 3.171197 2.552673 3.801850 1.421096 0.000000 4.636522 5.029259 3.624344 2.565823 3.778865 1.417292 2.441993 0.000000 4.632823 5.783962 4.479805 3.855126 4.840404 2.460856 1.412240 2.820492 0.000000 5.648655 6.268663 4.814617 3.867566 4.824846 2.462869 2.825177 1.414860 2.444838 0.000000 5.651083 6.590564 5.166596 4.374993 5.281859 2.849179 2.452738 2.450265 1.415901 1.413664 0.000000 2.587756 2.706036 2.144157 1.107455 3.512798 2.167053 2.822066 3.308167 4.166658 4.514084 4.861214 0.000000 3.426635 3.035228 2.161374 1.107029 2.880096 2.171163 3.462290 2.650574 4.630118 4.062176 4.874109 1.789498 0.000000 1.044209 2.090166 2.099476 3.393016 2.635574 4.005301 3.882511 5.235224 5.035465 6.142586 6.062043 3.599910 4.224821 0.000000 2.091069 1.045349 2.102226 2.631069 3.389240 4.049857 4.585817 5.190867 5.996362 6.474483 6.818164 2.327135 2.973982 2.853788 0.000000 2.800479 2.599720 2.163537 3.534444 1.103725 4.164416 4.660756 4.870818 5.687212 5.862952 6.223516 4.300986 3.827322 2.456159 3.606269 0.000000 3.525222 3.067302 2.171258 2.834148 1.105574 3.427134 4.398953 3.728001 5.382870 4.851958 5.579331 3.827597 2.670859 3.669182 3.777858 1.786788 0.000000 3.036142 3.430043 2.173284 2.931182 1.104348 2.890117 3.338418 3.394238 4.132107 4.179536 4.503168 3.895767 3.350906 2.959606 4.236660 1.802685 1.787836 0.000000 2.698043 4.005202 3.035206 2.737021 3.908923 2.173777 1.096385 3.431750 2.184354 3.921532 3.449291 2.719687 3.804028 3.247748 4.141020 4.589016 4.686231 3.600059 0.000000 5.083793 5.143503 3.842791 2.770997 3.879665 2.177686 3.437530 1.097723 3.918208 2.179031 3.442922 3.572433 2.394062 5.704995 5.269958 4.971161 3.515776 3.699765 4.337959 0.000000 5.071662 6.394822 5.200213 4.728067 5.592850 3.451600 2.176370 3.916767 1.096285 3.438802 2.180234 4.911089 5.595998 5.369997 6.611835 6.323756 6.255555 4.851302 2.515197 5.014482 0.000000 6.653096 7.158466 5.705026 4.743912 5.566291 3.452654 3.921336 2.179482 3.440061 1.096171 2.179728 5.427731 4.744914 7.128136 7.367567 6.600301 5.425844 4.920759 5.017678 2.506163 4.347108 0.000000 6.655816 7.654357 6.227711 5.471062 6.260273 3.945251 3.446324 3.444625 2.184072 2.181404 1.096076 5.935866 5.950358 7.003634 7.898533 7.162843 6.551837 5.404458 4.356631 4.349084 2.514433 2.513599 0.000000 2.5408670 0.6440121 0.5903469 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3924 LenP2D= 13936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.04D-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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -458.765973955332 -458.838440142460 -0.072466187128 -458.952826990325 -0.114386847865 -458.952475276575 0.000351713750 -458.953597493129 -0.001122216554 -458.953728657483 -0.000131164354 -458.953737274912 -0.000008617429 -458.953763476920 -0.000026202008 -458.953763639085 -0.000000162165 -458.953763666943 -0.000000027859 -458.953763743286 -0.000000076343 -458.953763748970 -0.000000005684 -458.953763749198 -0.000000000228 -458.953763749238 -0.000000000040 -458.953763749240 -0.000000000002 -458.953763749 15 4.570480681318e+02 -2.231124077742e+03 7.330101354523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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. -3.73641746e-01 -3.55273856e-01 -9.80096795e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.031237085 0.030357564 -0.001025631 0.027398863 -0.032948957 0.000127380 0.012116478 0.007642480 0.002941629 0.006405058 0.005014446 0.012251977 0.001828190 -0.003753542 -0.007643297 0.005751093 -0.002990738 0.007221802 0.004531557 0.006308223 -0.001780326 -0.000572116 -0.002699490 0.000917426 -0.003207581 0.008458181 -0.005010094 -0.007006073 -0.009064908 0.000837142 -0.009542824 0.000685575 -0.003845752 0.003576949 -0.001416993 -0.005458634 -0.001136565 -0.000794387 -0.003095078 0.003082723 -0.007177678 -0.006913898 -0.006463526 0.004226519 0.007975855 0.003477218 0.003102701 0.000033441 -0.001091755 -0.003637996 0.003561198 -0.003213348 0.000611387 -0.001112971 0.002974802 0.002135102 0.000518188 0.002818477 -0.004551041 0.003198057 -0.001762272 0.004054832 -0.002188071 -0.003464687 -0.003775496 0.000362363 -0.005263577 0.000214215 -0.001872707 0.032948957 0.008710788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -458.963189373827 -458.963277769030 -0.000088395203 -458.963276393039 0.000001375991 -458.963278929562 -0.000002536523 -458.963328387007 -0.000049457445 -458.963328479361 -0.000000092354 -458.963328494091 -0.000000014731 -458.963328584366 -0.000000090274 -458.963328587315 -0.000000002949 -458.963328587491 -0.000000000176 -458.963328587528 -0.000000000036 -458.963328587520 0.000000000008 -458.963328588 12 4.566027576309e+02 -2.217957670482e+03 7.266745415768e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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. (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 -14.019340 -14.019221 -9.970474 -9.916791 -9.910107 -9.907131 -9.906047 -9.905735 -9.905708 -9.900688 -9.893617 -0.929556 -0.777842 -0.714794 -0.673893 -0.671656 -0.667130 -0.625775 -0.546037 -0.535915 -0.507869 -0.458919 -0.437833 -0.434188 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31.435610 31.497664 22.047873 22.048176 15.959146 15.955888 15.955636 15.956014 15.955907 15.956374 15.955068 15.954603 15.955583 1.776253 1.479147 1.492438 1.706752 1.739639 1.632024 1.531335 1.430573 1.535814 1.487258 1.028172 1.211164 1.241304 1.329243 1.320222 1.153104 1.214870 1.232304 1.179434 1.103159 1.202807 1.447110 1.265661 1.448311 1.518501 1.672138 1.130202 1.280274 1.811898 1.377760 1.403168 2.248590 1.777338 1.183691 1.559760 1.203356 1.430961 1.272836 1.251704 1.183607 1.222504 1.484886 1.184887 1.135319 1.378539 1.126986 1.233559 1.209960 1.310794 1.022151 1.272528 1.147111 1.233859 1.249144 1.223634 1.620738 1.417352 1.541576 1.699020 1.736569 1.937123 1.835252 2.045656 1.748323 1.839424 1.905329 1.725762 1.875677 2.046370 2.038392 2.061896 2.108124 1.967707 2.225072 1.785238 1.838317 1.853798 1.674333 2.116460 2.152330 2.034552 2.327926 3.006065 1.768981 2.039890 2.122208 2.031087 2.604776 2.411933 2.201919 3.016272 2.992481 2.962738 2.943820 2.938214 2.864054 2.956724 3.047724 2.880794 2.972318 2.660570 2.614149 2.695838 2.687719 2.528156 2.632476 2.717935 2.876142 2.853892 3.947507 3.417131 2.954676 57.410677 57.416727 57.408540 57.405848 57.384983 57.399574 57.388537 57.393027 57.381606 80.065163 80.076420 4.566027576309D+02 PT516.799S 2018-02-23T04:15:08.000+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 N N C C C C C C C C C H H H H H H H H H H H H -0.367122 -0.371021 0.269883 -0.612921 -0.762619 0.508309 -0.398301 -0.448336 -0.229005 -0.226692 -0.249101 0.221148 0.216052 0.271471 0.270994 0.240987 0.226188 0.240720 0.271827 0.238503 0.229172 0.228000 0.231867 0.00000 -9.90713 -9.90605 -9.90573 -9.90571 -9.90069 -9.89362 -0.92956 -0.77784 -0.71479 -0.67389 -0.67166 -0.66713 -0.62578 -0.54604 -0.53591 -0.50787 -0.45892 -0.43783 -0.43419 -0.40888 -0.40241 -0.37923 -0.37363 -0.36783 -0.35215 -0.33587 -0.32266 -0.31420 -0.30609 -0.29687 -0.29058 -0.23867 -0.22592 -0.21762 -0.20574 -0.03978 -0.03733 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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 -14.01934 -14.01922 -9.97047 -9.91679 -9.91011 -9.90713 -9.90605 -9.90573 -9.90571 -9.90069 -9.89362 -0.92956 -0.77784 -0.71479 -0.67389 -0.67166 -0.66713 -0.62578 -0.54604 -0.53591 -0.50787 -0.45892 -0.43783 -0.43419 -0.40888 -0.40241 -0.37923 -0.37363 -0.36783 -0.35215 -0.33587 -0.32266 -0.31420 -0.30609 -0.29687 -0.29058 -0.23867 -0.22592 -0.21762 -0.20574 -0.03978 -0.03733 0.01221 0.05755 0.06630 0.08850 0.10174 0.10883 0.11358 0.12330 0.13009 0.13256 0.13753 0.14109 0.15598 0.16601 0.17294 0.18493 0.19603 0.20537 0.21372 0.22886 0.24227 0.25777 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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 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16010 0.83004 0.90198 0.92521 0.88723 0.97956 0.96119 0.22390 0.30756 0.19120 1.16012 0.82999 0.90441 0.92669 0.96943 0.89044 0.96277 0.30649 0.21203 0.20120 1.17448 0.81403 0.76267 0.44280 0.81118 0.81667 0.88536 -0.01830 -0.04485 0.11968 1.17425 0.81411 0.72245 0.69250 0.86559 0.94174 0.87967 0.07209 0.26214 0.15840 1.17421 0.81429 0.72500 0.70295 0.94034 0.89186 0.89512 0.21124 0.17444 0.20256 1.17442 0.81400 0.75611 0.39540 0.88219 0.89593 0.79607 -0.11246 -0.20423 0.10678 1.17439 0.81403 0.75193 0.56288 0.91490 0.90692 0.79106 0.10257 0.18133 0.19184 1.17440 0.81406 0.75200 0.55616 0.90406 0.90187 0.80394 0.09036 0.19673 0.24468 1.17442 0.81414 0.75549 0.52458 0.90170 0.90614 0.79457 0.00323 0.12627 0.22607 1.17442 0.81416 0.75567 0.51904 0.90766 0.90396 0.79077 0.07734 0.09904 0.18066 1.17442 0.81418 0.75500 0.53483 0.91964 0.88671 0.79537 0.14640 0.01373 0.20401 0.50887 0.27819 0.51139 0.27234 0.50403 0.22463 0.50400 0.22856 0.50768 0.26093 0.50832 0.26824 0.50658 0.25485 0.51268 0.21707 0.51652 0.25455 0.51602 0.25882 0.51615 0.25930 0.51586 0.25628 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 N N C C C C C C C C C H H H H H H H H H H H H -0.367966 -0.363568 0.236271 -0.582933 -0.732025 0.495803 -0.391851 -0.438261 -0.226604 -0.222721 -0.244289 0.212935 0.216266 0.271341 0.267446 0.231395 0.223436 0.238569 0.270245 0.228935 0.225163 0.224545 0.227867 0.00000 -4.19344091e-01 -4.37716172e-01 -2.20279470e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0659 -1.1126 -0.0560 1.5418 -70.0718 -64.4626 -62.9583 -0.2397 2.5832 -2.9482 -4.2409 1.3682 2.8726 -0.2397 2.5832 -2.9482 -68.1851 -0.3272 -2.1091 -11.4521 1.4384 -7.3762 17.1532 6.4808 -0.2726 5.7125 -2088.7216 -435.0373 -275.3553 11.6385 48.5352 -37.8512 4.8375 0.3159 22.3776 -391.0371 -340.8379 -111.8323 -4.5970 0.2143 -0.5061 0 -458.9633286 5.397E-9 2.512E-4 -3.1529867,1.0172586,2.1357281,-0.1781989,1.9205705,-2.1919031 C01 [X(C9H12N2)] -0.4193441 -0.4377162 -0.0220279 @ 0.000597182 -0.000394927 -0.000398978 -0.000283891 0.000476862 0.000425528 -0.000379740 -0.000067551 0.000026309 -0.000141122 -0.000105896 -0.001011673 -0.000027672 0.000498929 0.000685053 -0.000246440 0.000335259 -0.000247333 0.000091880 -0.000267939 0.000100240 0.000096397 -0.000112016 0.000120572 0.000039351 -0.000200856 0.000104581 0.000177191 0.000210745 0.000000207 0.000210119 0.000005495 0.000078945 -0.000128551 -0.000061334 0.000289991 0.000128433 0.000013906 0.000240758 -0.000342562 0.000123037 0.000174803 0.000118779 -0.000357426 -0.000233161 -0.000148227 -0.000172246 -0.000135312 0.000117964 0.000017298 -0.000075739 0.000065447 -0.000066674 -0.000047578 -0.000098379 -0.000009825 -0.000051501 -0.000096894 0.000126065 -0.000118851 0.000041984 -0.000072545 0.000033089 0.000073001 0.000070298 0.000005460 0.000135749 0.000011341 0.000034590 136.1097 AuxInfo=1/0/N:5,11,9,10,7,8,4,6,3,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s6;s6;s7;s8;s9s10;s4;s4;s1;s2;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000257425 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:5,11,9,10,7,8,4,6,3,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s6;s6;s7;s8;s9s10;s4;s4;s1;s2;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26830.inp" -scrdir="/scratch/" chk=000257425-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001193 0.000264 0.057761 0.021107 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.511288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 575.7170341416 134 312 134 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 23 23 23 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 0 136.1097 AuxInfo=1/0/N:5,11,9,10,7,8,4,6,3,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s6;s6;s7;s8;s9s10;s4;s4;s1;s2;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.583334 0.000000 1.506122 1.504761 0.000000 2.540528 2.618457 1.535950 0.000000 2.616542 2.539418 1.520569 2.603883 0.000000 3.324255 3.912068 2.554543 1.525883 3.134591 0.000000 3.330905 4.415269 3.171197 2.552673 3.801850 1.421096 0.000000 4.636523 5.029259 3.624344 2.565824 3.778866 1.417292 2.441992 0.000000 4.632824 5.783962 4.479805 3.855126 4.840404 2.460857 1.412240 2.820492 0.000000 5.648656 6.268663 4.814617 3.867566 4.824846 2.462869 2.825176 1.414860 2.444838 0.000000 5.651084 6.590564 5.166596 4.374994 5.281860 2.849180 2.452738 2.450265 1.415902 1.413663 0.000000 2.587757 2.706036 2.144157 1.107455 3.512798 2.167053 2.822067 3.308167 4.166659 4.514084 4.861215 0.000000 3.426636 3.035228 2.161374 1.107029 2.880095 2.171163 3.462290 2.650574 4.630118 4.062176 4.874109 1.789498 0.000000 1.044209 2.090165 2.099476 3.393016 2.635574 4.005301 3.882511 5.235224 5.035465 6.142586 6.062044 3.599910 4.224821 0.000000 2.091069 1.045349 2.102226 2.631069 3.389240 4.049857 4.585818 5.190867 5.996362 6.474484 6.818165 2.327135 2.973982 2.853788 0.000000 2.800479 2.599720 2.163536 3.534443 1.103725 4.164415 4.660756 4.870818 5.687212 5.862951 6.223516 4.300986 3.827322 2.456159 3.606269 0.000000 3.525223 3.067302 2.171258 2.834149 1.105575 3.427134 4.398953 3.728002 5.382871 4.851959 5.579332 3.827597 2.670860 3.669183 3.777858 1.786788 0.000000 3.036142 3.430043 2.173284 2.931182 1.104349 2.890117 3.338418 3.394238 4.132106 4.179535 4.503168 3.895767 3.350906 2.959606 4.236660 1.802685 1.787837 0.000000 2.698043 4.005202 3.035207 2.737021 3.908924 2.173777 1.096385 3.431750 2.184354 3.921532 3.449291 2.719687 3.804028 3.247749 4.141020 4.589016 4.686232 3.600059 0.000000 5.083793 5.143503 3.842791 2.770997 3.879665 2.177686 3.437530 1.097722 3.918208 2.179031 3.442922 3.572434 2.394062 5.704995 5.269959 4.971160 3.515776 3.699765 4.337959 0.000000 5.071662 6.394821 5.200213 4.728067 5.592850 3.451600 2.176370 3.916766 1.096284 3.438801 2.180235 4.911089 5.595998 5.369996 6.611835 6.323756 6.255555 4.851301 2.515196 5.014482 0.000000 6.653097 7.158466 5.705026 4.743912 5.566291 3.452654 3.921336 2.179483 3.440061 1.096171 2.179728 5.427732 4.744915 7.128136 7.367567 6.600301 5.425845 4.920759 5.017678 2.506163 4.347108 0.000000 6.655816 7.654357 6.227711 5.471062 6.260273 3.945251 3.446324 3.444625 2.184071 2.181404 1.096075 5.935866 5.950358 7.003634 7.898533 7.162843 6.551837 5.404458 4.356631 4.349084 2.514432 2.513599 0.000000 C9H12N2 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 0 136.1097 AuxInfo=1/0/N:5,11,9,10,7,8,4,6,3,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:23NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s3;s3;s4;s6;s6;s7;s8;s9s10;s4;s4;s1;s2;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5408670 0.6440120 0.5903469 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= 4095 NPrTT= 20770 LenC2= 3924 LenP2D= 13936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.04D-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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -458.788727167998 -458.856210428834 -0.067483260836 -458.962325645407 -0.106115216573 -458.961288612724 0.001037032684 -458.963117979618 -0.001829366894 -458.963295076996 -0.000177097379 -458.963305104047 -0.000010027051 -458.963306137604 -0.000001033557 -458.963344406505 -0.000038268901 -458.963344512718 -0.000000106213 -458.963344523116 -0.000000010398 -458.963344590295 -0.000000067179 -458.963344593269 -0.000000002975 -458.963344593326 -0.000000000057 -458.963344593351 -0.000000000025 -458.963344593347 0.000000000004 -458.963344593 16 4.566026010923e+02 -2.217957277879e+03 7.266742980519e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.10D+02 7.62D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 4.68D+01 1.16D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 2.16D-01 5.24D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 3.36D-05 7.98D-04. 35 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 9.09D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 5.88D-13 7.17D-08. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 3.73D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 315 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.102 -2.758 106.895 13.586 5.418 73.292 231.342 -4.127 222.892 37.708 18.290 118.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT729.800S 2018-02-23T04:18:15.000+01:00 -14.01934 -14.01922 -9.97048 -9.91680 -9.91011 -9.90714 -9.90605 -9.90574 -9.90571 -9.90070 -9.89363 -0.92956 -0.77784 -0.71480 -0.67390 -0.67166 -0.66714 -0.62578 -0.54604 -0.53592 -0.50787 -0.45892 -0.43783 -0.43419 -0.40888 -0.40241 -0.37924 -0.37363 -0.36784 -0.35215 -0.33587 -0.32266 -0.31420 -0.30610 -0.29687 -0.29059 -0.23867 -0.22592 -0.21762 -0.20574 -0.03979 -0.03734 0.01221 0.05755 0.06630 0.08850 0.10173 0.10882 0.11357 0.12328 0.13008 0.13255 0.13751 0.14108 0.15597 0.16601 0.17293 0.18493 0.19602 0.20536 0.21370 0.22884 0.24226 0.25774 0.27239 0.27761 0.28854 0.29904 0.32411 0.33608 0.34406 0.35564 0.36793 0.37174 0.37508 0.38080 0.40160 0.40507 0.41124 0.41237 0.43056 0.43817 0.44763 0.45938 0.47599 0.49479 0.50092 0.53707 0.54492 0.54915 0.59060 0.59670 0.61182 0.63192 0.63998 0.65224 0.68244 0.69965 0.70600 0.75558 0.80119 0.89278 0.90940 0.91246 0.92305 0.95273 0.96284 0.97113 1.00040 1.02909 1.05848 1.10001 1.11287 1.11532 1.13893 1.17323 1.23600 1.25247 1.32306 1.34740 1.38744 1.43954 1.49048 22.30735 22.48195 22.55010 22.55638 22.63664 22.63863 22.67582 22.68231 22.77728 31.43561 31.49766 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 N N C C C C C C C C C H H H H H H H H H H H H -0.367961 -0.363556 0.236191 -0.582875 -0.732131 0.495988 -0.392105 -0.438256 -0.226555 -0.222722 -0.244295 0.212916 0.216250 0.271329 0.267441 0.231411 0.223484 0.238625 0.270326 0.228924 0.225152 0.224543 0.227876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.096632 -0.096115 0.236191 -0.153710 -0.038611 0.495988 -0.121779 -0.209332 -0.001402 0.001820 -0.016419 0.00000 4.36187825e-01 -3.98970247e-01 1.35521637e-01 1.35102301e+02 -2.75817566e+00 1.06894830e+02 1.35860226e+01 5.41849374e+00 7.32924160e+01 -0.0008 -0.0007 0.0004 1.7721 7.2573 10.2538 38.7943 64.7772 93.2333 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 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 38.6680 64.5391 93.2137 190.9372 230.3930 280.6082 315.3413 364.8606 378.8092 405.7858 434.3196 489.0764 584.1236 616.6629 649.2862 707.7652 746.8168 755.6873 814.6034 822.3769 859.4352 910.7754 928.9641 979.9745 981.7331 989.4541 995.7203 1000.5154 1026.6824 1042.6151 1080.5585 1106.2796 1131.5559 1170.1129 1173.6860 1187.3855 1209.2395 1258.7632 1296.2643 1329.2212 1347.9054 1359.3783 1380.9207 1397.4597 1440.0831 1451.2198 1461.9206 1472.6096 1482.4559 1591.3679 1612.6953 2983.7391 2986.6932 3045.3680 3078.9235 3096.9224 3112.2629 3121.8189 3133.8852 3144.6175 3160.6387 3269.9921 3285.9778 3.6022 3.6792 4.1807 1.0809 3.6185 4.5899 3.6099 2.0533 2.5468 2.8463 2.6581 3.3556 5.3843 6.2370 5.6271 1.9158 1.9665 5.0390 3.1412 4.0796 1.2462 1.6257 1.5007 1.5149 1.4766 5.7775 1.3465 1.4164 2.2013 1.4414 1.5646 1.2279 1.2127 1.1832 1.2077 1.1197 2.5064 1.5616 1.4583 1.3324 1.9387 1.6991 5.6043 1.4922 1.9699 1.1524 1.0675 1.0660 2.2560 6.0398 6.0528 1.0465 1.0483 1.1024 1.0983 1.1007 1.0871 1.0863 1.0916 1.0962 1.1015 1.0775 1.0759 0.0032 0.0090 0.0214 0.0232 0.1132 0.2129 0.2115 0.1610 0.2153 0.2761 0.2954 0.4729 1.0824 1.3974 1.3977 0.5654 0.6462 1.6954 1.2281 1.6256 0.5423 0.7945 0.7630 0.8572 0.8385 3.3326 0.7865 0.8354 1.3671 0.9232 1.0763 0.8854 0.9148 0.9545 0.9802 0.9301 2.1594 1.4578 1.4437 1.3870 2.0753 1.8500 6.2966 1.7170 2.4070 1.4299 1.3442 1.3620 2.9211 9.0119 9.2749 5.4893 5.5098 6.0236 6.1341 6.2198 6.2041 6.2374 6.3163 6.3866 6.4833 6.7882 6.8447 0.2119 1.1288 0.2427 0.0713 1.8552 0.7936 1.4141 2.3250 3.2054 0.0886 0.5035 15.9335 2.9540 0.4981 5.7794 48.8080 46.2337 16.4884 12.8813 1.8308 0.2751 1.7232 4.0187 6.9984 0.6359 0.2370 6.4100 2.3924 8.3067 23.7628 29.0323 91.2636 60.0957 1.8445 3.4435 0.2492 0.8228 21.2380 4.2582 0.7195 17.4652 4.7493 0.8315 27.0343 7.7956 6.2192 12.3647 11.8701 17.9181 1.0907 7.8241 28.4951 13.9406 13.5351 19.1529 21.9187 9.0095 0.1127 16.0237 32.5736 24.3782 4.7949 15.8677 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.02 -0.15 -0.02 -0.08 -0.04 -0.01 0.04 0.01 0.01 -0.04 0.06 0.00 0.20 0.10 0.01 -0.03 0.04 -0.04 -0.05 0.19 0.06 0.00 -0.14 -0.03 -0.05 0.16 0.08 0.00 -0.18 0.03 -0.02 -0.03 0.02 -0.10 0.01 0.00 -0.06 0.12 -0.12 0.10 -0.19 0.00 -0.20 -0.05 -0.02 0.21 0.06 0.08 0.18 0.23 -0.03 0.32 0.09 -0.07 -0.07 0.32 0.10 0.01 -0.25 -0.06 -0.06 0.27 0.12 0.02 -0.32 0.04 -0.02 -0.06 0.18 0.03 0.02 0.04 0.18 -0.06 -0.02 -0.03 0.01 0.01 -0.15 0.08 -0.22 -0.09 0.00 0.00 -0.08 0.07 -0.08 -0.05 0.06 0.08 -0.01 0.00 -0.07 0.03 -0.01 0.08 0.07 -0.07 0.01 0.10 -0.09 0.03 -0.25 0.00 0.02 -0.18 0.19 0.17 0.06 0.01 0.11 0.22 -0.06 -0.20 0.06 -0.02 -0.43 -0.10 -0.03 -0.17 -0.29 0.03 -0.14 -0.11 0.10 0.14 -0.03 0.01 -0.13 0.05 -0.02 0.15 0.12 -0.13 0.02 0.17 -0.15 0.18 0.03 -0.04 0.05 0.08 0.13 0.08 0.00 -0.02 -0.03 -0.10 -0.10 0.19 0.06 0.00 -0.03 -0.06 -0.14 -0.12 -0.05 -0.06 0.01 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